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 2ws3_1_F 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 R N 1.811 122.301 120.500 -0.016 0.000 2.407 2 R HA 0.858 5.198 4.340 0.001 0.000 0.303 2 R C -1.735 174.528 176.300 -0.062 0.000 0.981 2 R CA -0.511 55.577 56.100 -0.021 0.000 0.905 2 R CB 1.261 31.551 30.300 -0.016 0.000 1.099 2 R HN 0.813 nan 8.270 nan 0.000 0.459 3 L N 3.200 124.372 121.223 -0.086 0.000 2.346 3 L HA 0.469 4.809 4.340 0.001 0.000 0.276 3 L C -0.461 176.221 176.870 -0.313 0.000 1.006 3 L CA -0.667 54.026 54.840 -0.245 0.000 0.817 3 L CB 2.143 44.031 42.059 -0.286 0.000 1.272 3 L HN 0.576 nan 8.230 nan 0.000 0.421 4 E N 2.455 122.412 120.200 -0.405 0.000 2.183 4 E HA 0.588 4.938 4.350 0.001 0.000 0.271 4 E C -1.542 174.771 176.600 -0.480 0.000 0.919 4 E CA -0.499 55.726 56.400 -0.293 0.000 0.781 4 E CB 2.102 31.729 29.700 -0.121 0.000 1.140 4 E HN 0.223 nan 8.360 nan 0.000 0.402 5 F N 0.631 120.628 119.950 0.080 0.000 2.532 5 F HA 0.355 4.883 4.527 0.001 0.000 0.321 5 F C 0.346 176.219 175.800 0.121 0.000 1.089 5 F CA -0.936 57.111 58.000 0.078 0.000 0.926 5 F CB 2.156 41.185 39.000 0.049 0.000 1.168 5 F HN 0.224 nan 8.300 nan 0.000 0.459 6 S N 3.781 119.639 115.700 0.264 0.000 2.448 6 S HA 0.709 5.179 4.470 0.001 0.000 0.320 6 S C -0.820 173.911 174.600 0.219 0.000 1.071 6 S CA -0.358 57.967 58.200 0.208 0.000 1.113 6 S CB -0.225 63.049 63.200 0.123 0.000 0.972 6 S HN 0.499 nan 8.310 nan 0.000 0.465 7 I N 4.850 125.573 120.570 0.255 0.000 2.433 7 I HA 0.305 4.475 4.170 0.001 0.000 0.292 7 I C -0.537 175.716 176.117 0.228 0.000 1.001 7 I CA -1.018 60.403 61.300 0.202 0.000 1.119 7 I CB 1.484 39.538 38.000 0.090 0.000 1.289 7 I HN 0.626 nan 8.210 nan 0.000 0.438 8 Y N 6.936 127.280 120.300 0.072 0.000 2.632 8 Y HA 0.128 4.678 4.550 0.000 0.000 0.329 8 Y C 0.031 175.990 175.900 0.099 0.000 1.174 8 Y CA 0.245 58.389 58.100 0.073 0.000 1.469 8 Y CB 0.181 38.667 38.460 0.043 0.000 1.242 8 Y HN 0.439 nan 8.280 nan 0.000 0.540 9 R N 5.469 126.009 120.500 0.068 0.000 2.740 9 R HA 0.439 4.780 4.340 0.001 0.000 0.282 9 R C -2.034 174.345 176.300 0.132 0.000 0.969 9 R CA -1.252 54.933 56.100 0.143 0.000 0.918 9 R CB 1.871 32.228 30.300 0.096 0.000 1.175 9 R HN 0.804 nan 8.270 nan 0.000 0.464 10 Y N 1.108 121.451 120.300 0.071 0.000 2.357 10 Y HA 0.265 4.815 4.550 0.000 0.000 0.319 10 Y C -1.819 174.122 175.900 0.068 0.000 1.225 10 Y CA -0.804 57.327 58.100 0.052 0.000 1.095 10 Y CB 1.543 40.069 38.460 0.109 0.000 1.302 10 Y HN 0.641 nan 8.280 nan 0.000 0.429 11 N N 7.883 126.166 118.700 -0.695 0.000 2.410 11 N HA 0.481 5.221 4.740 0.001 0.000 0.287 11 N C -2.586 172.445 175.510 -0.798 0.000 1.044 11 N CA -2.521 50.199 53.050 -0.551 0.000 0.881 11 N CB 2.920 41.270 38.487 -0.227 0.000 1.405 11 N HN 0.364 nan 8.380 nan 0.000 0.490 12 P HA 0.015 nan 4.420 nan 0.000 0.223 12 P C 0.004 177.212 177.300 -0.152 0.000 1.151 12 P CA 0.815 63.723 63.100 -0.320 0.000 0.787 12 P CB 0.559 32.255 31.700 -0.008 0.000 0.788 13 D N -0.896 119.423 120.400 -0.135 0.000 2.363 13 D HA -0.003 4.638 4.640 0.001 0.000 0.220 13 D C 1.646 177.896 176.300 -0.083 0.000 0.994 13 D CA 0.567 54.520 54.000 -0.079 0.000 0.890 13 D CB 0.451 41.219 40.800 -0.054 0.000 0.906 13 D HN 0.110 nan 8.370 nan 0.000 0.530 14 V N -0.327 119.510 119.914 -0.127 0.000 3.161 14 V HA 0.026 4.147 4.120 0.001 0.000 0.221 14 V C 0.246 176.279 176.094 -0.101 0.000 1.296 14 V CA -0.015 62.226 62.300 -0.098 0.000 1.306 14 V CB 0.663 32.432 31.823 -0.090 0.000 1.171 14 V HN -0.071 nan 8.190 nan 0.000 0.513 15 D N 1.533 121.831 120.400 -0.170 0.000 2.350 15 D HA 0.095 4.736 4.640 0.001 0.000 0.249 15 D C 0.453 176.736 176.300 -0.028 0.000 1.119 15 D CA 0.152 54.085 54.000 -0.112 0.000 0.886 15 D CB 1.808 42.519 40.800 -0.149 0.000 1.195 15 D HN 0.168 nan 8.370 nan 0.000 0.437 16 D N 1.178 121.595 120.400 0.029 0.000 2.103 16 D HA -0.022 4.618 4.640 0.001 0.000 0.199 16 D C 0.205 176.586 176.300 0.135 0.000 0.978 16 D CA 0.753 54.792 54.000 0.064 0.000 0.829 16 D CB 0.588 41.409 40.800 0.035 0.000 0.981 16 D HN 0.466 nan 8.370 nan 0.000 0.464 17 A N -0.544 122.359 122.820 0.138 0.000 2.504 17 A HA 0.678 4.998 4.320 0.001 0.000 0.285 17 A C -2.643 175.058 177.584 0.195 0.000 1.261 17 A CA -1.046 51.084 52.037 0.154 0.000 0.741 17 A CB 0.921 19.949 19.000 0.047 0.000 1.327 17 A HN -0.096 nan 8.150 nan 0.000 0.441 18 P HA 0.528 nan 4.420 nan 0.000 0.274 18 P C -1.030 176.149 177.300 -0.201 0.000 1.231 18 P CA -0.159 62.876 63.100 -0.109 0.000 0.790 18 P CB 0.579 32.030 31.700 -0.414 0.000 0.951 19 R N 0.819 121.161 120.500 -0.263 0.000 2.740 19 R HA 0.701 5.041 4.340 0.001 0.000 0.273 19 R C -0.982 175.214 176.300 -0.173 0.000 0.998 19 R CA -0.984 55.013 56.100 -0.171 0.000 0.900 19 R CB 0.946 31.200 30.300 -0.076 0.000 1.223 19 R HN 0.151 nan 8.270 nan 0.000 0.466 20 M N 2.113 121.660 119.600 -0.088 0.000 2.144 20 M HA 0.292 4.772 4.480 0.001 0.000 0.356 20 M C -0.357 175.950 176.300 0.012 0.000 1.217 20 M CA -0.118 55.174 55.300 -0.013 0.000 1.087 20 M CB 1.184 33.794 32.600 0.017 0.000 1.609 20 M HN 0.703 nan 8.290 nan 0.000 0.467 21 Q N 1.492 121.329 119.800 0.062 0.000 2.306 21 Q HA 0.355 4.695 4.340 0.001 0.000 0.265 21 Q C -1.302 174.723 176.000 0.043 0.000 1.022 21 Q CA -0.709 55.102 55.803 0.013 0.000 0.853 21 Q CB 1.858 30.598 28.738 0.003 0.000 1.327 21 Q HN 0.526 nan 8.270 nan 0.000 0.449 22 D N 1.638 121.987 120.400 -0.085 0.000 2.193 22 D HA 0.376 5.016 4.640 0.001 0.000 0.249 22 D C -1.269 174.925 176.300 -0.175 0.000 1.034 22 D CA 0.204 54.192 54.000 -0.020 0.000 0.902 22 D CB 0.885 41.674 40.800 -0.018 0.000 1.182 22 D HN 0.377 nan 8.370 nan 0.000 0.436 23 Y N -0.443 119.928 120.300 0.118 0.000 2.513 23 Y HA 0.327 4.877 4.550 0.000 0.000 0.340 23 Y C 0.102 176.112 175.900 0.182 0.000 1.055 23 Y CA -0.642 57.548 58.100 0.150 0.000 1.020 23 Y CB 2.519 41.091 38.460 0.187 0.000 1.301 23 Y HN 0.087 nan 8.280 nan 0.000 0.453 24 T N 3.777 118.507 114.554 0.293 0.000 2.885 24 T HA 0.691 5.042 4.350 0.001 0.000 0.285 24 T C -1.869 172.971 174.700 0.234 0.000 1.019 24 T CA -0.540 61.680 62.100 0.199 0.000 1.010 24 T CB 1.195 70.118 68.868 0.091 0.000 1.022 24 T HN 0.412 nan 8.240 nan 0.000 0.466 25 L N 2.897 124.242 121.223 0.203 0.000 2.470 25 L HA 0.498 4.838 4.340 0.001 0.000 0.268 25 L C -0.895 176.038 176.870 0.107 0.000 0.964 25 L CA -0.504 54.447 54.840 0.184 0.000 0.839 25 L CB 1.933 44.164 42.059 0.287 0.000 1.276 25 L HN 0.422 nan 8.230 nan 0.000 0.403 26 E N 3.946 124.193 120.200 0.077 0.000 2.217 26 E HA 0.533 4.884 4.350 0.001 0.000 0.279 26 E C -0.514 176.116 176.600 0.051 0.000 1.068 26 E CA -0.004 56.426 56.400 0.050 0.000 0.882 26 E CB 1.360 31.083 29.700 0.039 0.000 1.039 26 E HN 0.658 nan 8.360 nan 0.000 0.418 27 A N 3.161 126.006 122.820 0.042 0.000 2.337 27 A HA 0.308 4.628 4.320 0.001 0.000 0.331 27 A C -0.293 177.306 177.584 0.025 0.000 1.137 27 A CA -0.841 51.219 52.037 0.039 0.000 0.807 27 A CB 1.005 20.033 19.000 0.046 0.000 1.250 27 A HN 0.472 nan 8.150 nan 0.000 0.468 28 D N 0.603 121.017 120.400 0.023 0.000 2.401 28 D HA 0.030 4.670 4.640 0.001 0.000 0.254 28 D C 1.048 177.355 176.300 0.013 0.000 1.192 28 D CA 0.493 54.503 54.000 0.016 0.000 0.885 28 D CB 0.694 41.504 40.800 0.016 0.000 1.147 28 D HN 0.604 nan 8.370 nan 0.000 0.478 29 E N 2.469 122.675 120.200 0.009 0.000 2.031 29 E HA -0.153 4.198 4.350 0.001 0.000 0.193 29 E C 1.759 178.362 176.600 0.005 0.000 0.994 29 E CA 1.157 57.560 56.400 0.005 0.000 0.800 29 E CB -0.179 29.523 29.700 0.003 0.000 0.752 29 E HN 0.697 nan 8.360 nan 0.000 0.447 30 G N 0.838 109.641 108.800 0.006 0.000 2.598 30 G HA2 -0.172 3.788 3.960 0.001 0.000 0.215 30 G HA3 -0.172 3.788 3.960 0.001 0.000 0.215 30 G C 0.853 175.757 174.900 0.006 0.000 1.131 30 G CA -0.146 44.957 45.100 0.005 0.000 0.785 30 G HN 0.077 nan 8.290 nan 0.000 0.539 31 R N 0.440 120.945 120.500 0.009 0.000 2.474 31 R HA 0.377 4.717 4.340 0.001 0.000 0.295 31 R C -1.733 174.574 176.300 0.012 0.000 0.980 31 R CA -0.668 55.438 56.100 0.010 0.000 0.934 31 R CB 1.022 31.329 30.300 0.012 0.000 1.101 31 R HN -0.029 nan 8.270 nan 0.000 0.469 32 D N 4.331 124.738 120.400 0.011 0.000 2.193 32 D HA 0.252 4.893 4.640 0.001 0.000 0.244 32 D C -0.148 176.161 176.300 0.016 0.000 1.064 32 D CA -0.429 53.579 54.000 0.013 0.000 0.845 32 D CB 1.098 41.904 40.800 0.010 0.000 1.148 32 D HN 0.502 nan 8.370 nan 0.000 0.464 33 M N 0.933 120.546 119.600 0.022 0.000 2.811 33 M HA 0.567 5.048 4.480 0.001 0.000 0.303 33 M C -0.551 175.762 176.300 0.022 0.000 1.227 33 M CA -0.999 54.314 55.300 0.022 0.000 0.874 33 M CB 1.647 34.263 32.600 0.026 0.000 1.681 33 M HN 0.001 nan 8.290 nan 0.000 0.500 34 M N 1.413 121.021 119.600 0.014 0.000 2.283 34 M HA 0.242 4.722 4.480 0.001 0.000 0.314 34 M C 0.823 177.124 176.300 0.001 0.000 1.153 34 M CA -0.563 54.741 55.300 0.007 0.000 1.084 34 M CB 0.970 33.570 32.600 0.000 0.000 1.468 34 M HN 0.984 nan 8.290 nan 0.000 0.474 35 L N 2.235 123.453 121.223 -0.007 0.000 2.013 35 L HA -0.200 4.141 4.340 0.001 0.000 0.212 35 L C 1.952 178.755 176.870 -0.110 0.000 1.073 35 L CA 1.808 56.624 54.840 -0.039 0.000 0.753 35 L CB -0.785 41.248 42.059 -0.042 0.000 0.890 35 L HN 0.723 nan 8.230 nan 0.000 0.432 36 L N -0.476 120.698 121.223 -0.081 0.000 2.127 36 L HA -0.245 4.095 4.340 0.001 0.000 0.211 36 L C 2.050 178.885 176.870 -0.058 0.000 1.089 36 L CA 1.874 56.669 54.840 -0.075 0.000 0.757 36 L CB -0.957 41.100 42.059 -0.003 0.000 0.899 36 L HN 0.387 nan 8.230 nan 0.000 0.434 37 D N -0.304 120.074 120.400 -0.037 0.000 2.144 37 D HA -0.158 4.483 4.640 0.001 0.000 0.199 37 D C 2.100 178.368 176.300 -0.053 0.000 0.984 37 D CA 1.469 55.457 54.000 -0.021 0.000 0.834 37 D CB 0.041 40.840 40.800 -0.001 0.000 0.955 37 D HN 0.542 nan 8.370 nan 0.000 0.465 38 A N 0.771 123.531 122.820 -0.100 0.000 1.897 38 A HA -0.044 4.277 4.320 0.001 0.000 0.215 38 A C 2.411 179.789 177.584 -0.343 0.000 1.181 38 A CA 0.556 52.494 52.037 -0.165 0.000 0.620 38 A CB -0.627 18.297 19.000 -0.127 0.000 0.821 38 A HN 0.139 nan 8.150 nan 0.000 0.443 39 L N -0.546 120.413 121.223 -0.440 0.000 2.046 39 L HA -0.156 4.185 4.340 0.001 0.000 0.208 39 L C 2.459 179.136 176.870 -0.323 0.000 1.077 39 L CA 1.162 55.613 54.840 -0.649 0.000 0.747 39 L CB -0.540 40.883 42.059 -1.059 0.000 0.896 39 L HN 0.344 nan 8.230 nan 0.000 0.432 40 I N -0.487 120.053 120.570 -0.050 0.000 2.208 40 I HA -0.342 3.828 4.170 0.001 0.000 0.245 40 I C 2.672 178.825 176.117 0.060 0.000 1.097 40 I CA 1.449 62.840 61.300 0.151 0.000 1.363 40 I CB -0.164 37.906 38.000 0.116 0.000 1.051 40 I HN 0.368 nan 8.210 nan 0.000 0.413 41 Q N 0.212 120.004 119.800 -0.013 0.000 2.079 41 Q HA -0.150 4.190 4.340 0.001 0.000 0.200 41 Q C 2.371 178.362 176.000 -0.014 0.000 0.974 41 Q CA 1.229 57.029 55.803 -0.005 0.000 0.840 41 Q CB -0.064 28.671 28.738 -0.005 0.000 0.898 41 Q HN 0.500 nan 8.270 nan 0.000 0.430 42 L N 0.739 121.905 121.223 -0.095 0.000 2.127 42 L HA -0.219 4.121 4.340 0.001 0.000 0.211 42 L C 2.388 179.244 176.870 -0.024 0.000 1.089 42 L CA 1.149 55.921 54.840 -0.114 0.000 0.757 42 L CB -0.319 41.500 42.059 -0.400 0.000 0.899 42 L HN 0.138 nan 8.230 nan 0.000 0.434 43 K N 0.164 120.579 120.400 0.024 0.000 2.439 43 K HA -0.124 4.196 4.320 0.001 0.000 0.197 43 K C 1.709 178.351 176.600 0.071 0.000 1.041 43 K CA 0.682 57.028 56.287 0.098 0.000 0.970 43 K CB 0.208 32.829 32.500 0.202 0.000 0.773 43 K HN 0.400 nan 8.250 nan 0.000 0.479 44 E N 0.301 120.534 120.200 0.055 0.000 2.076 44 E HA -0.182 4.169 4.350 0.001 0.000 0.190 44 E C 1.849 178.480 176.600 0.052 0.000 0.979 44 E CA 1.010 57.438 56.400 0.046 0.000 0.807 44 E CB 0.131 29.853 29.700 0.037 0.000 0.761 44 E HN 0.202 nan 8.360 nan 0.000 0.454 45 K N 0.973 121.412 120.400 0.066 0.000 2.044 45 K HA -0.113 4.207 4.320 0.001 0.000 0.204 45 K C 0.327 176.986 176.600 0.099 0.000 1.049 45 K CA 1.399 57.736 56.287 0.083 0.000 0.945 45 K CB 0.335 32.899 32.500 0.108 0.000 0.724 45 K HN -0.109 nan 8.250 nan 0.000 0.440 46 D N 0.117 120.595 120.400 0.130 0.000 2.446 46 D HA 0.234 4.874 4.640 0.001 0.000 0.251 46 D C -2.238 174.130 176.300 0.112 0.000 1.137 46 D CA -2.687 51.400 54.000 0.143 0.000 0.890 46 D CB 1.755 42.715 40.800 0.265 0.000 1.071 46 D HN -0.043 nan 8.370 nan 0.000 0.528 47 P HA -0.089 nan 4.420 nan 0.000 0.225 47 P C 1.189 178.524 177.300 0.058 0.000 1.148 47 P CA 0.690 63.825 63.100 0.058 0.000 0.779 47 P CB 0.197 31.919 31.700 0.037 0.000 0.780 48 S N -1.300 114.443 115.700 0.072 0.000 2.489 48 S HA -0.019 4.451 4.470 0.001 0.000 0.228 48 S C 0.806 175.461 174.600 0.091 0.000 0.995 48 S CA -0.158 58.082 58.200 0.065 0.000 0.934 48 S CB -1.134 62.101 63.200 0.058 0.000 0.771 48 S HN 0.004 nan 8.310 nan 0.000 0.522 49 L N 3.192 124.492 121.223 0.128 0.000 2.477 49 L HA 0.390 4.730 4.340 0.001 0.000 0.272 49 L C -0.559 176.443 176.870 0.220 0.000 1.157 49 L CA 0.413 55.354 54.840 0.167 0.000 0.889 49 L CB 0.519 42.653 42.059 0.126 0.000 1.158 49 L HN 0.123 nan 8.230 nan 0.000 0.473 50 S N 6.134 121.959 115.700 0.208 0.000 2.454 50 S HA 0.812 5.282 4.470 0.001 0.000 0.306 50 S C -0.896 173.853 174.600 0.248 0.000 1.100 50 S CA -0.363 57.912 58.200 0.126 0.000 1.087 50 S CB 0.776 64.007 63.200 0.051 0.000 1.019 50 S HN 0.498 nan 8.310 nan 0.000 0.480 51 F N -0.150 119.787 119.950 -0.022 0.000 2.678 51 F HA 0.636 5.163 4.527 0.001 0.000 0.308 51 F C -0.726 175.056 175.800 -0.029 0.000 1.118 51 F CA -1.435 56.545 58.000 -0.032 0.000 0.959 51 F CB 1.100 40.066 39.000 -0.057 0.000 1.305 51 F HN 0.231 nan 8.300 nan 0.000 0.443 52 R N 2.378 122.920 120.500 0.069 0.000 2.410 52 R HA 0.711 5.051 4.340 0.001 0.000 0.288 52 R C -0.614 175.716 176.300 0.050 0.000 1.051 52 R CA -0.945 55.153 56.100 -0.004 0.000 1.021 52 R CB 1.355 31.664 30.300 0.014 0.000 1.032 52 R HN 0.853 nan 8.270 nan 0.000 0.481 53 R N 0.415 120.911 120.500 -0.006 0.000 2.664 53 R HA 0.235 4.576 4.340 0.001 0.000 0.260 53 R C -1.332 174.964 176.300 -0.005 0.000 1.062 53 R CA -0.536 55.580 56.100 0.027 0.000 0.902 53 R CB 1.195 31.549 30.300 0.091 0.000 1.258 53 R HN 0.691 nan 8.270 nan 0.000 0.465 54 S N 0.546 116.249 115.700 0.005 0.000 4.736 54 S HA -0.017 4.453 4.470 0.001 0.000 0.170 54 S C 1.553 176.155 174.600 0.002 0.000 1.074 54 S CA 0.636 58.834 58.200 -0.003 0.000 1.250 54 S CB -0.750 62.448 63.200 -0.004 0.000 1.772 54 S HN 0.905 nan 8.310 nan 0.000 0.633 55 C N 4.075 123.377 119.300 0.004 0.000 2.432 55 C HA 0.339 4.799 4.460 0.001 0.000 0.282 55 C C 1.738 176.731 174.990 0.005 0.000 1.388 55 C CA 1.152 60.172 59.018 0.003 0.000 1.777 55 C CB -1.755 25.986 27.740 0.002 0.000 1.882 55 C HN 0.993 nan 8.230 nan 0.000 0.520 56 R N 1.969 122.474 120.500 0.009 0.000 3.913 56 R HA -0.282 4.058 4.340 0.001 0.000 0.308 56 R C 0.303 176.606 176.300 0.006 0.000 1.225 56 R CA 2.223 58.329 56.100 0.011 0.000 0.869 56 R CB -3.301 27.008 30.300 0.015 0.000 1.266 56 R HN 0.878 nan 8.270 nan 0.000 0.534 57 E N -1.504 118.697 120.200 0.002 0.000 2.676 57 E HA 0.274 4.624 4.350 0.001 0.000 0.222 57 E C 0.852 177.449 176.600 -0.005 0.000 0.968 57 E CA -0.342 56.058 56.400 -0.001 0.000 1.090 57 E CB 0.560 30.260 29.700 -0.000 0.000 1.066 57 E HN 0.686 nan 8.360 nan 0.000 0.496 58 G N 0.954 109.750 108.800 -0.007 0.000 2.212 58 G HA2 -0.248 3.712 3.960 0.001 0.000 0.255 58 G HA3 -0.248 3.712 3.960 0.001 0.000 0.255 58 G C 0.565 175.455 174.900 -0.017 0.000 1.062 58 G CA 0.394 45.486 45.100 -0.013 0.000 0.815 58 G HN 0.253 nan 8.290 nan 0.000 0.497 59 V N -0.893 119.014 119.914 -0.013 0.000 3.250 59 V HA -0.005 4.115 4.120 0.001 0.000 0.240 59 V C 2.760 178.848 176.094 -0.010 0.000 1.275 59 V CA 1.615 63.907 62.300 -0.014 0.000 1.206 59 V CB 0.131 31.949 31.823 -0.009 0.000 0.976 59 V HN 1.114 nan 8.190 nan 0.000 0.467 60 C N 0.780 120.077 119.300 -0.005 0.000 2.533 60 C HA 0.495 4.955 4.460 0.001 0.000 0.272 60 C C 2.126 177.116 174.990 0.001 0.000 1.371 60 C CA 0.335 59.353 59.018 0.000 0.000 1.758 60 C CB -0.435 27.307 27.740 0.003 0.000 1.972 60 C HN 1.001 nan 8.230 nan 0.000 0.522 61 G N 0.961 109.757 108.800 -0.006 0.000 2.162 61 G HA2 -0.301 3.659 3.960 0.001 0.000 0.260 61 G HA3 -0.301 3.659 3.960 0.001 0.000 0.260 61 G C 0.954 175.847 174.900 -0.012 0.000 0.976 61 G CA 0.788 45.880 45.100 -0.014 0.000 0.655 61 G HN 0.615 nan 8.290 nan 0.000 0.533 62 S N 0.915 116.615 115.700 0.001 0.000 2.356 62 S HA -0.029 4.441 4.470 0.001 0.000 0.223 62 S C 1.347 175.949 174.600 0.002 0.000 1.032 62 S CA 1.549 59.753 58.200 0.007 0.000 1.005 62 S CB -0.137 63.070 63.200 0.013 0.000 0.867 62 S HN 0.876 nan 8.310 nan 0.000 0.449 63 D N 1.309 121.712 120.400 0.005 0.000 3.139 63 D HA 0.290 4.930 4.640 0.001 0.000 0.268 63 D C 0.160 176.448 176.300 -0.021 0.000 1.322 63 D CA -0.383 53.625 54.000 0.015 0.000 0.940 63 D CB -0.442 40.386 40.800 0.048 0.000 1.050 63 D HN 0.160 nan 8.370 nan 0.000 0.503 64 G N 0.741 109.511 108.800 -0.049 0.000 2.364 64 G HA2 0.490 4.451 3.960 0.001 0.000 0.267 64 G HA3 0.490 4.451 3.960 0.001 0.000 0.267 64 G C -0.338 174.518 174.900 -0.073 0.000 1.233 64 G CA -0.373 44.682 45.100 -0.075 0.000 0.885 64 G HN 0.395 nan 8.290 nan 0.000 0.490 65 L N 1.617 122.801 121.223 -0.066 0.000 2.376 65 L HA 0.414 4.754 4.340 0.001 0.000 0.258 65 L C -0.221 176.616 176.870 -0.055 0.000 1.013 65 L CA -1.140 53.660 54.840 -0.067 0.000 0.822 65 L CB 2.545 44.563 42.059 -0.067 0.000 1.388 65 L HN 0.478 nan 8.230 nan 0.000 0.413 66 N N 2.434 121.101 118.700 -0.056 0.000 2.462 66 N HA 0.414 5.154 4.740 0.001 0.000 0.242 66 N C -1.451 174.050 175.510 -0.014 0.000 1.010 66 N CA -0.321 52.710 53.050 -0.031 0.000 0.939 66 N CB 0.728 39.194 38.487 -0.036 0.000 1.127 66 N HN 0.518 nan 8.380 nan 0.000 0.509 67 M N 2.478 122.076 119.600 -0.003 0.000 2.294 67 M HA 0.221 4.701 4.480 0.001 0.000 0.335 67 M C 0.297 176.611 176.300 0.023 0.000 1.079 67 M CA -0.632 54.676 55.300 0.012 0.000 0.982 67 M CB 1.108 33.712 32.600 0.008 0.000 1.651 67 M HN 0.365 nan 8.290 nan 0.000 0.437 68 N N 2.438 121.158 118.700 0.035 0.000 2.701 68 N HA -0.206 4.534 4.740 0.001 0.000 0.250 68 N C 0.735 176.263 175.510 0.029 0.000 1.046 68 N CA 1.676 54.745 53.050 0.032 0.000 0.733 68 N CB -1.020 37.483 38.487 0.026 0.000 0.973 68 N HN 1.177 nan 8.380 nan 0.000 0.541 69 G N -1.798 107.021 108.800 0.031 0.000 2.217 69 G HA2 -0.342 3.618 3.960 0.001 0.000 0.246 69 G HA3 -0.342 3.618 3.960 0.001 0.000 0.246 69 G C 0.039 174.961 174.900 0.038 0.000 0.990 69 G CA 0.631 45.752 45.100 0.035 0.000 0.627 69 G HN 0.666 nan 8.290 nan 0.000 0.522 70 K N 0.454 120.870 120.400 0.027 0.000 2.316 70 K HA 0.512 4.832 4.320 0.001 0.000 0.251 70 K C -0.538 176.067 176.600 0.009 0.000 0.934 70 K CA -0.924 55.377 56.287 0.023 0.000 0.802 70 K CB 0.677 33.187 32.500 0.017 0.000 1.171 70 K HN 0.051 nan 8.250 nan 0.000 0.426 71 N N 0.751 119.454 118.700 0.005 0.000 2.518 71 N HA 0.376 5.117 4.740 0.001 0.000 0.266 71 N C -0.176 175.319 175.510 -0.025 0.000 1.196 71 N CA 0.343 53.383 53.050 -0.016 0.000 0.947 71 N CB 1.540 40.013 38.487 -0.024 0.000 1.098 71 N HN 0.818 nan 8.380 nan 0.000 0.450 72 G N -0.220 108.559 108.800 -0.035 0.000 2.489 72 G HA2 0.439 4.399 3.960 0.001 0.000 0.305 72 G HA3 0.439 4.399 3.960 0.001 0.000 0.305 72 G C -1.679 173.197 174.900 -0.040 0.000 1.311 72 G CA -0.741 44.339 45.100 -0.034 0.000 0.813 72 G HN 0.368 nan 8.290 nan 0.000 0.480 73 L N 0.894 122.097 121.223 -0.034 0.000 2.309 73 L HA 0.555 4.895 4.340 0.001 0.000 0.282 73 L C 1.712 178.566 176.870 -0.027 0.000 1.036 73 L CA -0.484 54.337 54.840 -0.031 0.000 0.806 73 L CB 1.830 43.873 42.059 -0.027 0.000 1.220 73 L HN 0.792 nan 8.230 nan 0.000 0.429 74 A N 1.871 124.673 122.820 -0.030 0.000 1.933 74 A HA -0.188 4.133 4.320 0.001 0.000 0.218 74 A C 2.182 179.751 177.584 -0.025 0.000 1.175 74 A CA 1.846 53.860 52.037 -0.039 0.000 0.628 74 A CB -0.867 18.095 19.000 -0.064 0.000 0.814 74 A HN 1.014 nan 8.150 nan 0.000 0.444 75 C N -0.881 118.412 119.300 -0.011 0.000 2.437 75 C HA 0.250 4.710 4.460 0.001 0.000 0.283 75 C C 1.903 176.890 174.990 -0.005 0.000 1.424 75 C CA 0.564 59.581 59.018 -0.003 0.000 1.782 75 C CB -1.582 26.161 27.740 0.005 0.000 1.833 75 C HN 0.711 nan 8.230 nan 0.000 0.532 76 I N -1.694 118.870 120.570 -0.009 0.000 4.147 76 I HA 0.312 4.482 4.170 0.001 0.000 0.329 76 I C -0.271 175.842 176.117 -0.007 0.000 1.424 76 I CA -0.026 61.270 61.300 -0.008 0.000 1.127 76 I CB -0.127 37.867 38.000 -0.010 0.000 1.128 76 I HN -0.031 nan 8.210 nan 0.000 0.417 77 T N 4.860 119.410 114.554 -0.007 0.000 2.738 77 T HA 0.427 4.777 4.350 0.001 0.000 0.298 77 T C -2.537 172.166 174.700 0.005 0.000 0.962 77 T CA -1.112 60.986 62.100 -0.002 0.000 0.972 77 T CB 0.994 69.860 68.868 -0.003 0.000 0.928 77 T HN 0.061 nan 8.240 nan 0.000 0.474 78 P HA 0.245 nan 4.420 nan 0.000 0.275 78 P C 1.083 178.397 177.300 0.023 0.000 1.228 78 P CA -0.662 62.446 63.100 0.014 0.000 0.786 78 P CB 0.572 32.278 31.700 0.009 0.000 0.927 79 I N 1.798 122.389 120.570 0.035 0.000 2.145 79 I HA -0.277 3.894 4.170 0.001 0.000 0.244 79 I C 2.229 178.359 176.117 0.022 0.000 1.075 79 I CA 2.488 63.817 61.300 0.049 0.000 1.332 79 I CB -1.717 36.321 38.000 0.064 0.000 1.033 79 I HN 0.430 nan 8.210 nan 0.000 0.410 80 S N 1.295 117.003 115.700 0.013 0.000 2.400 80 S HA -0.155 4.315 4.470 0.001 0.000 0.232 80 S C 2.137 176.738 174.600 0.002 0.000 1.025 80 S CA 1.216 59.418 58.200 0.003 0.000 0.993 80 S CB -0.521 62.680 63.200 0.003 0.000 0.808 80 S HN 0.426 nan 8.310 nan 0.000 0.478 81 A N 0.913 123.737 122.820 0.006 0.000 2.066 81 A HA 0.353 4.673 4.320 0.001 0.000 0.218 81 A C 2.187 179.775 177.584 0.006 0.000 1.157 81 A CA 0.900 52.940 52.037 0.005 0.000 0.670 81 A CB -0.445 18.558 19.000 0.005 0.000 0.804 81 A HN 0.586 nan 8.150 nan 0.000 0.453 82 L N -1.225 120.004 121.223 0.010 0.000 2.286 82 L HA 0.103 4.443 4.340 0.001 0.000 0.203 82 L C 0.758 177.623 176.870 -0.008 0.000 1.068 82 L CA -0.123 54.723 54.840 0.011 0.000 0.811 82 L CB -0.416 41.664 42.059 0.034 0.000 0.989 82 L HN 0.254 nan 8.230 nan 0.000 0.467 83 N N 1.601 120.288 118.700 -0.021 0.000 2.447 83 N HA 0.049 4.789 4.740 0.001 0.000 0.263 83 N C -0.827 174.661 175.510 -0.037 0.000 1.226 83 N CA 0.566 53.587 53.050 -0.049 0.000 0.906 83 N CB 0.451 38.903 38.487 -0.059 0.000 1.060 83 N HN 0.154 nan 8.380 nan 0.000 0.468 84 Q N 2.613 122.387 119.800 -0.044 0.000 2.413 84 Q HA 0.498 4.839 4.340 0.001 0.000 0.276 84 Q C -2.292 173.686 176.000 -0.037 0.000 1.099 84 Q CA -1.912 53.872 55.803 -0.032 0.000 0.814 84 Q CB 1.798 30.523 28.738 -0.022 0.000 1.379 84 Q HN 0.526 nan 8.270 nan 0.000 0.436 85 P HA -0.052 nan 4.420 nan 0.000 0.263 85 P C 0.448 177.732 177.300 -0.027 0.000 1.195 85 P CA 0.937 64.021 63.100 -0.027 0.000 0.762 85 P CB 0.266 31.955 31.700 -0.019 0.000 0.799 86 G N 2.476 111.257 108.800 -0.031 0.000 2.187 86 G HA2 -0.297 3.663 3.960 0.001 0.000 0.261 86 G HA3 -0.297 3.663 3.960 0.001 0.000 0.261 86 G C 0.028 174.912 174.900 -0.028 0.000 1.000 86 G CA 0.477 45.560 45.100 -0.028 0.000 0.718 86 G HN 0.594 nan 8.290 nan 0.000 0.519 87 K N -0.132 120.247 120.400 -0.035 0.000 2.324 87 K HA 0.534 4.855 4.320 0.001 0.000 0.253 87 K C 0.304 176.874 176.600 -0.051 0.000 0.932 87 K CA -0.890 55.378 56.287 -0.031 0.000 0.799 87 K CB 1.525 34.013 32.500 -0.020 0.000 1.154 87 K HN 0.214 nan 8.250 nan 0.000 0.425 88 K N 1.548 121.924 120.400 -0.040 0.000 2.180 88 K HA 0.296 4.617 4.320 0.001 0.000 0.251 88 K C -0.148 176.423 176.600 -0.049 0.000 1.014 88 K CA -0.239 56.012 56.287 -0.059 0.000 0.913 88 K CB 0.523 33.017 32.500 -0.010 0.000 1.008 88 K HN 0.376 nan 8.250 nan 0.000 0.490 89 I N 2.123 122.644 120.570 -0.081 0.000 2.297 89 I HA 0.073 4.243 4.170 0.001 0.000 0.291 89 I C -0.719 175.488 176.117 0.149 0.000 1.033 89 I CA -0.796 60.517 61.300 0.022 0.000 1.253 89 I CB 1.044 39.047 38.000 0.005 0.000 1.396 89 I HN 0.196 nan 8.210 nan 0.000 0.476 90 V N 8.272 128.249 119.914 0.106 0.000 2.353 90 V HA 0.313 4.433 4.120 0.001 0.000 0.264 90 V C 0.190 176.342 176.094 0.098 0.000 1.049 90 V CA -0.252 62.113 62.300 0.108 0.000 0.896 90 V CB 0.512 32.381 31.823 0.075 0.000 1.025 90 V HN 0.471 nan 8.190 nan 0.000 0.475 91 I N 6.270 126.903 120.570 0.106 0.000 2.330 91 I HA 0.569 4.740 4.170 0.001 0.000 0.289 91 I C 0.348 176.498 176.117 0.054 0.000 1.001 91 I CA -0.128 61.199 61.300 0.045 0.000 1.193 91 I CB 1.022 39.009 38.000 -0.022 0.000 1.345 91 I HN 0.540 nan 8.210 nan 0.000 0.461 92 R N 5.803 126.304 120.500 0.003 0.000 2.808 92 R HA 0.566 4.907 4.340 0.001 0.000 0.272 92 R C -2.724 173.461 176.300 -0.191 0.000 0.995 92 R CA -1.905 54.156 56.100 -0.067 0.000 0.917 92 R CB 1.614 31.901 30.300 -0.021 0.000 1.217 92 R HN 0.209 nan 8.270 nan 0.000 0.471 93 P HA 0.026 nan 4.420 nan 0.000 0.271 93 P C -0.457 176.713 177.300 -0.216 0.000 1.233 93 P CA -0.249 62.664 63.100 -0.311 0.000 0.789 93 P CB 0.462 31.882 31.700 -0.468 0.000 0.951 94 L N 2.499 123.628 121.223 -0.157 0.000 2.490 94 L HA 0.104 4.445 4.340 0.001 0.000 0.274 94 L C -1.895 174.913 176.870 -0.103 0.000 1.201 94 L CA -1.403 53.371 54.840 -0.110 0.000 0.869 94 L CB -0.459 41.530 42.059 -0.116 0.000 1.123 94 L HN 0.244 nan 8.230 nan 0.000 0.484 95 P HA 0.126 nan 4.420 nan 0.000 0.271 95 P C 0.687 177.946 177.300 -0.070 0.000 1.218 95 P CA 0.388 63.421 63.100 -0.113 0.000 0.780 95 P CB 1.059 32.722 31.700 -0.062 0.000 0.901 96 G N 1.158 109.816 108.800 -0.238 0.000 2.225 96 G HA2 -0.216 3.744 3.960 0.001 0.000 0.254 96 G HA3 -0.216 3.744 3.960 0.001 0.000 0.254 96 G C -0.145 174.752 174.900 -0.004 0.000 0.988 96 G CA -0.270 44.747 45.100 -0.138 0.000 0.625 96 G HN 0.445 nan 8.290 nan 0.000 0.527 97 L N 1.280 122.494 121.223 -0.014 0.000 2.344 97 L HA 0.512 4.853 4.340 0.001 0.000 0.272 97 L C -1.935 174.909 176.870 -0.043 0.000 1.035 97 L CA -2.347 52.492 54.840 -0.002 0.000 0.807 97 L CB 1.434 43.493 42.059 0.000 0.000 1.237 97 L HN -0.156 nan 8.230 nan 0.000 0.442 98 P HA 0.011 nan 4.420 nan 0.000 0.262 98 P C -0.665 176.614 177.300 -0.034 0.000 1.199 98 P CA -0.112 62.970 63.100 -0.029 0.000 0.763 98 P CB 0.306 32.005 31.700 -0.002 0.000 0.790 99 V N 5.813 125.693 119.914 -0.057 0.000 2.470 99 V HA 0.059 4.179 4.120 0.001 0.000 0.276 99 V C 1.870 177.998 176.094 0.057 0.000 1.040 99 V CA 0.261 62.545 62.300 -0.027 0.000 1.008 99 V CB 0.466 32.258 31.823 -0.052 0.000 0.990 99 V HN 0.539 nan 8.190 nan 0.000 0.477 100 I N 3.289 123.912 120.570 0.089 0.000 2.339 100 I HA 0.084 4.255 4.170 0.001 0.000 0.245 100 I C 1.116 177.360 176.117 0.211 0.000 1.096 100 I CA 0.782 62.159 61.300 0.128 0.000 1.408 100 I CB 0.186 38.236 38.000 0.085 0.000 1.092 100 I HN 0.668 nan 8.210 nan 0.000 0.423 101 R N 0.434 121.061 120.500 0.211 0.000 2.764 101 R HA 0.133 4.473 4.340 0.001 0.000 0.250 101 R C -0.584 175.848 176.300 0.220 0.000 1.122 101 R CA -0.328 55.909 56.100 0.228 0.000 1.022 101 R CB 0.543 30.915 30.300 0.120 0.000 1.266 101 R HN 0.050 nan 8.270 nan 0.000 0.454 102 D N 2.296 122.868 120.400 0.287 0.000 4.056 102 D HA -0.329 4.312 4.640 0.001 0.000 0.169 102 D C 0.707 177.143 176.300 0.228 0.000 0.744 102 D CA 2.490 56.660 54.000 0.284 0.000 1.006 102 D CB -0.534 40.388 40.800 0.203 0.000 0.448 102 D HN 0.557 nan 8.370 nan 0.000 0.412 103 L N 0.628 121.939 121.223 0.146 0.000 2.700 103 L HA 0.208 4.548 4.340 0.001 0.000 0.234 103 L C 0.084 176.969 176.870 0.026 0.000 1.156 103 L CA -0.157 54.713 54.840 0.051 0.000 0.946 103 L CB 0.622 42.709 42.059 0.048 0.000 1.216 103 L HN -0.040 nan 8.230 nan 0.000 0.493 104 V N 1.286 121.231 119.914 0.051 0.000 2.370 104 V HA 0.270 4.390 4.120 0.001 0.000 0.279 104 V C 0.211 176.309 176.094 0.007 0.000 1.029 104 V CA -0.747 61.573 62.300 0.033 0.000 0.870 104 V CB 1.628 33.483 31.823 0.052 0.000 0.984 104 V HN 0.025 nan 8.190 nan 0.000 0.451 105 V N 1.163 121.061 119.914 -0.027 0.000 2.630 105 V HA 0.588 4.709 4.120 0.001 0.000 0.305 105 V C -0.035 176.043 176.094 -0.026 0.000 1.046 105 V CA -0.862 61.414 62.300 -0.041 0.000 0.934 105 V CB 1.900 33.675 31.823 -0.081 0.000 1.003 105 V HN 0.728 nan 8.190 nan 0.000 0.451 106 D N 3.837 124.231 120.400 -0.011 0.000 2.342 106 D HA 0.176 4.816 4.640 0.001 0.000 0.260 106 D C 0.810 177.088 176.300 -0.038 0.000 1.278 106 D CA -0.066 53.935 54.000 0.003 0.000 0.910 106 D CB 1.194 42.009 40.800 0.025 0.000 1.079 106 D HN 0.577 nan 8.370 nan 0.000 0.496 107 M N 2.711 122.253 119.600 -0.097 0.000 2.618 107 M HA 0.057 4.538 4.480 0.001 0.000 0.240 107 M C 1.954 178.060 176.300 -0.323 0.000 1.123 107 M CA 0.056 55.169 55.300 -0.312 0.000 1.060 107 M CB -0.442 31.798 32.600 -0.600 0.000 1.535 107 M HN 0.489 nan 8.290 nan 0.000 0.507 108 G N 1.246 110.014 108.800 -0.054 0.000 2.783 108 G HA2 -0.344 3.617 3.960 0.001 0.000 0.225 108 G HA3 -0.344 3.617 3.960 0.001 0.000 0.225 108 G C 1.357 176.317 174.900 0.100 0.000 1.191 108 G CA 1.344 46.497 45.100 0.088 0.000 0.774 108 G HN 0.472 nan 8.290 nan 0.000 0.632 109 Q N -0.917 118.941 119.800 0.096 0.000 2.135 109 Q HA -0.083 4.257 4.340 0.001 0.000 0.204 109 Q C 2.254 178.398 176.000 0.239 0.000 0.981 109 Q CA 1.417 57.308 55.803 0.146 0.000 0.856 109 Q CB -0.239 28.574 28.738 0.125 0.000 0.902 109 Q HN 0.596 nan 8.270 nan 0.000 0.425 110 F N -0.559 119.416 119.950 0.042 0.000 2.163 110 F HA -0.211 4.316 4.527 0.000 0.000 0.297 110 F C 1.389 177.225 175.800 0.059 0.000 1.094 110 F CA 1.117 59.122 58.000 0.009 0.000 1.290 110 F CB -0.088 38.783 39.000 -0.215 0.000 1.017 110 F HN 0.036 nan 8.300 nan 0.000 0.483 111 Y N 0.408 120.777 120.300 0.114 0.000 2.293 111 Y HA 0.029 4.580 4.550 0.000 0.000 0.291 111 Y C 2.608 178.550 175.900 0.070 0.000 1.137 111 Y CA 0.509 58.635 58.100 0.044 0.000 1.202 111 Y CB -1.634 36.905 38.460 0.132 0.000 0.990 111 Y HN 0.165 nan 8.280 nan 0.000 0.537 112 A N -0.248 122.704 122.820 0.220 0.000 2.015 112 A HA -0.137 4.183 4.320 0.001 0.000 0.219 112 A C 2.086 179.721 177.584 0.086 0.000 1.163 112 A CA 1.155 53.278 52.037 0.143 0.000 0.646 112 A CB -0.308 18.763 19.000 0.118 0.000 0.806 112 A HN 0.304 nan 8.150 nan 0.000 0.448 113 Q N -1.742 118.099 119.800 0.069 0.000 2.187 113 Q HA -0.109 4.232 4.340 0.001 0.000 0.199 113 Q C 1.844 177.842 176.000 -0.004 0.000 0.957 113 Q CA 1.320 57.137 55.803 0.023 0.000 0.857 113 Q CB -0.581 28.182 28.738 0.041 0.000 0.929 113 Q HN 0.836 nan 8.270 nan 0.000 0.453 114 Y N 2.386 122.583 120.300 -0.171 0.000 2.145 114 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 114 Y C 1.945 177.790 175.900 -0.092 0.000 1.145 114 Y CA 1.695 59.695 58.100 -0.166 0.000 1.148 114 Y CB -0.025 38.315 38.460 -0.200 0.000 0.981 114 Y HN 0.126 nan 8.280 nan 0.000 0.507 115 E N 0.098 120.265 120.200 -0.054 0.000 2.118 115 E HA -0.250 4.100 4.350 0.001 0.000 0.195 115 E C 2.113 178.635 176.600 -0.131 0.000 0.992 115 E CA 1.416 57.748 56.400 -0.114 0.000 0.804 115 E CB -0.192 29.522 29.700 0.022 0.000 0.741 115 E HN 0.468 nan 8.360 nan 0.000 0.458 116 K N 0.578 120.930 120.400 -0.080 0.000 2.211 116 K HA -0.163 4.157 4.320 0.001 0.000 0.204 116 K C 1.868 178.392 176.600 -0.126 0.000 1.047 116 K CA 1.140 57.383 56.287 -0.073 0.000 0.935 116 K CB -0.158 32.323 32.500 -0.032 0.000 0.728 116 K HN 0.212 nan 8.250 nan 0.000 0.452 117 I N -1.667 118.788 120.570 -0.191 0.000 3.812 117 I HA 0.108 4.278 4.170 0.001 0.000 0.320 117 I C -0.770 175.121 176.117 -0.376 0.000 1.276 117 I CA -0.156 61.016 61.300 -0.213 0.000 1.164 117 I CB -0.231 37.679 38.000 -0.149 0.000 1.009 117 I HN -0.102 nan 8.210 nan 0.000 0.431 118 K N 1.159 121.255 120.400 -0.505 0.000 4.361 118 K HA -0.105 4.216 4.320 0.001 0.000 0.294 118 K C -2.185 173.573 176.600 -1.404 0.000 0.970 118 K CA 0.475 56.185 56.287 -0.961 0.000 0.913 118 K CB -1.011 31.066 32.500 -0.705 0.000 1.583 118 K HN 0.364 nan 8.250 nan 0.000 0.438 119 P HA 0.047 nan 4.420 nan 0.000 0.214 119 P C -1.293 175.377 177.300 -1.049 0.000 1.826 119 P CA 0.091 62.539 63.100 -1.087 0.000 0.977 119 P CB -0.420 30.740 31.700 -0.900 0.000 1.930 120 Y N -1.654 117.952 120.300 -1.155 0.000 2.544 120 Y HA 0.491 5.041 4.550 0.001 0.000 0.342 120 Y C -0.279 175.239 175.900 -0.636 0.000 1.062 120 Y CA -2.244 55.453 58.100 -0.673 0.000 1.023 120 Y CB 0.455 38.733 38.460 -0.303 0.000 1.308 120 Y HN -0.212 nan 8.280 nan 0.000 0.457 121 L N 3.032 124.296 121.223 0.068 0.000 2.525 121 L HA 0.268 4.608 4.340 0.001 0.000 0.278 121 L C -0.883 176.030 176.870 0.071 0.000 1.218 121 L CA 0.460 55.397 54.840 0.161 0.000 0.878 121 L CB 0.176 42.353 42.059 0.197 0.000 1.127 121 L HN 0.699 nan 8.230 nan 0.000 0.492 122 L N 6.238 127.482 121.223 0.035 0.000 2.366 122 L HA 0.424 4.764 4.340 0.001 0.000 0.266 122 L C -0.410 176.471 176.870 0.019 0.000 1.010 122 L CA -0.244 54.613 54.840 0.029 0.000 0.879 122 L CB 0.806 42.864 42.059 -0.003 0.000 1.228 122 L HN 0.639 nan 8.230 nan 0.000 0.439 123 N N 2.169 120.887 118.700 0.029 0.000 2.417 123 N HA 0.069 4.809 4.740 0.001 0.000 0.274 123 N C 0.593 176.125 175.510 0.037 0.000 0.987 123 N CA -0.422 52.642 53.050 0.023 0.000 0.912 123 N CB 1.496 40.006 38.487 0.038 0.000 1.177 123 N HN 0.587 nan 8.380 nan 0.000 0.490 124 N N 3.526 122.242 118.700 0.026 0.000 2.585 124 N HA -0.048 4.692 4.740 0.001 0.000 0.188 124 N C 1.214 176.743 175.510 0.032 0.000 1.102 124 N CA 1.317 54.382 53.050 0.025 0.000 0.920 124 N CB -0.255 38.242 38.487 0.017 0.000 0.963 124 N HN 0.802 nan 8.380 nan 0.000 0.447 125 G N -1.366 107.464 108.800 0.051 0.000 2.199 125 G HA2 -0.340 3.621 3.960 0.001 0.000 0.254 125 G HA3 -0.340 3.621 3.960 0.001 0.000 0.254 125 G C -0.246 174.678 174.900 0.041 0.000 0.982 125 G CA 0.314 45.444 45.100 0.050 0.000 0.632 125 G HN 0.549 nan 8.290 nan 0.000 0.529 126 Q N 0.312 120.134 119.800 0.037 0.000 2.340 126 Q HA 0.447 4.788 4.340 0.001 0.000 0.249 126 Q C 0.598 176.620 176.000 0.037 0.000 0.957 126 Q CA -0.213 55.607 55.803 0.029 0.000 0.882 126 Q CB 0.321 29.072 28.738 0.022 0.000 1.235 126 Q HN 0.335 nan 8.270 nan 0.000 0.439 127 N N 1.512 120.227 118.700 0.026 0.000 2.667 127 N HA -0.120 4.621 4.740 0.001 0.000 0.263 127 N C -2.477 173.053 175.510 0.034 0.000 1.038 127 N CA 0.260 53.326 53.050 0.026 0.000 0.749 127 N CB -0.947 37.556 38.487 0.027 0.000 0.892 127 N HN 0.469 nan 8.380 nan 0.000 0.546 128 P HA 0.291 nan 4.420 nan 0.000 0.272 128 P C -2.152 175.124 177.300 -0.039 0.000 1.223 128 P CA -0.750 62.346 63.100 -0.006 0.000 0.784 128 P CB 0.187 31.874 31.700 -0.022 0.000 0.923 129 P HA 0.195 nan 4.420 nan 0.000 0.279 129 P C 0.458 177.704 177.300 -0.091 0.000 1.252 129 P CA -0.440 62.600 63.100 -0.100 0.000 0.811 129 P CB 0.814 32.404 31.700 -0.184 0.000 1.035 130 A N 2.770 125.554 122.820 -0.060 0.000 1.902 130 A HA -0.141 4.180 4.320 0.001 0.000 0.217 130 A C 1.741 179.290 177.584 -0.059 0.000 1.181 130 A CA 1.366 53.374 52.037 -0.049 0.000 0.623 130 A CB -0.402 18.579 19.000 -0.032 0.000 0.818 130 A HN 0.612 nan 8.150 nan 0.000 0.443 131 R N -1.202 119.257 120.500 -0.069 0.000 2.642 131 R HA 0.240 4.581 4.340 0.001 0.000 0.103 131 R C -0.220 176.019 176.300 -0.103 0.000 1.144 131 R CA -0.197 55.861 56.100 -0.069 0.000 0.955 131 R CB -0.139 30.135 30.300 -0.044 0.000 0.817 131 R HN 0.486 nan 8.270 nan 0.000 0.381 132 E N 2.904 123.059 120.200 -0.075 0.000 2.408 132 E HA 0.006 4.357 4.350 0.001 0.000 0.259 132 E C -0.651 175.898 176.600 -0.085 0.000 1.110 132 E CA 0.034 56.391 56.400 -0.073 0.000 0.929 132 E CB 0.358 30.046 29.700 -0.020 0.000 0.971 132 E HN 0.314 nan 8.360 nan 0.000 0.438 133 H N 1.085 120.146 119.070 -0.015 0.000 2.928 133 H HA 0.102 4.658 4.556 0.000 0.000 0.338 133 H C -0.052 175.263 175.328 -0.021 0.000 1.047 133 H CA 0.151 56.190 56.048 -0.016 0.000 1.435 133 H CB 0.434 30.186 29.762 -0.016 0.000 1.428 133 H HN 0.310 nan 8.280 nan 0.000 0.590 134 L N 3.638 124.925 121.223 0.107 0.000 2.278 134 L HA 0.195 4.535 4.340 0.001 0.000 0.287 134 L C 0.573 177.461 176.870 0.031 0.000 1.072 134 L CA 0.120 54.988 54.840 0.047 0.000 0.819 134 L CB 0.559 42.634 42.059 0.027 0.000 1.176 134 L HN 0.433 nan 8.230 nan 0.000 0.435 135 Q N 4.098 123.903 119.800 0.008 0.000 2.347 135 Q HA 0.355 4.695 4.340 0.001 0.000 0.265 135 Q C -0.777 175.208 176.000 -0.025 0.000 1.024 135 Q CA -0.924 54.868 55.803 -0.018 0.000 0.731 135 Q CB 1.365 30.081 28.738 -0.036 0.000 1.245 135 Q HN 0.470 nan 8.270 nan 0.000 0.472 136 M N 4.208 123.793 119.600 -0.024 0.000 2.250 136 M HA 0.057 4.537 4.480 0.001 0.000 0.337 136 M C -1.730 174.552 176.300 -0.030 0.000 1.161 136 M CA -1.765 53.521 55.300 -0.023 0.000 1.088 136 M CB -0.310 32.278 32.600 -0.020 0.000 1.639 136 M HN 0.411 nan 8.290 nan 0.000 0.447 137 P HA -0.216 nan 4.420 nan 0.000 0.217 137 P C 1.230 178.512 177.300 -0.030 0.000 1.148 137 P CA 1.421 64.504 63.100 -0.029 0.000 0.834 137 P CB 0.033 31.721 31.700 -0.020 0.000 0.783 138 E N 0.189 120.373 120.200 -0.026 0.000 2.070 138 E HA -0.284 4.066 4.350 0.001 0.000 0.197 138 E C 1.925 178.502 176.600 -0.039 0.000 1.004 138 E CA 1.656 58.040 56.400 -0.027 0.000 0.805 138 E CB -0.495 29.191 29.700 -0.023 0.000 0.744 138 E HN 0.292 nan 8.360 nan 0.000 0.451 139 Q N -0.751 119.021 119.800 -0.048 0.000 2.163 139 Q HA -0.056 4.284 4.340 0.001 0.000 0.198 139 Q C 2.231 178.180 176.000 -0.084 0.000 0.954 139 Q CA 1.047 56.810 55.803 -0.066 0.000 0.851 139 Q CB -0.012 28.687 28.738 -0.065 0.000 0.928 139 Q HN 0.053 nan 8.270 nan 0.000 0.459 140 R N 1.622 122.076 120.500 -0.077 0.000 2.115 140 R HA -0.135 4.205 4.340 0.001 0.000 0.230 140 R C 1.486 177.738 176.300 -0.080 0.000 1.111 140 R CA 1.523 57.566 56.100 -0.096 0.000 0.976 140 R CB -0.177 30.069 30.300 -0.090 0.000 0.870 140 R HN 0.205 nan 8.270 nan 0.000 0.445 141 E N 0.294 120.463 120.200 -0.051 0.000 2.147 141 E HA -0.218 4.132 4.350 0.001 0.000 0.199 141 E C 1.572 178.154 176.600 -0.030 0.000 1.005 141 E CA 1.878 58.261 56.400 -0.027 0.000 0.810 141 E CB 0.042 29.731 29.700 -0.019 0.000 0.736 141 E HN 0.326 nan 8.360 nan 0.000 0.460 142 K N -0.058 120.304 120.400 -0.064 0.000 2.209 142 K HA -0.114 4.207 4.320 0.001 0.000 0.204 142 K C 1.929 178.468 176.600 -0.102 0.000 1.048 142 K CA 0.777 57.011 56.287 -0.090 0.000 0.940 142 K CB -0.023 32.394 32.500 -0.138 0.000 0.729 142 K HN 0.255 nan 8.250 nan 0.000 0.451 143 L N 0.878 122.045 121.223 -0.094 0.000 2.418 143 L HA -0.014 4.326 4.340 0.001 0.000 0.218 143 L C 0.253 177.194 176.870 0.118 0.000 1.125 143 L CA 0.188 54.988 54.840 -0.066 0.000 0.835 143 L CB -0.302 41.664 42.059 -0.154 0.000 0.953 143 L HN 0.054 nan 8.230 nan 0.000 0.454 144 D N 1.227 121.699 120.400 0.120 0.000 2.450 144 D HA 0.201 4.841 4.640 0.001 0.000 0.247 144 D C 1.206 177.563 176.300 0.095 0.000 1.162 144 D CA 1.368 55.475 54.000 0.179 0.000 0.879 144 D CB 1.232 42.101 40.800 0.114 0.000 1.163 144 D HN 0.301 nan 8.370 nan 0.000 0.472 145 G N 1.671 110.497 108.800 0.044 0.000 2.176 145 G HA2 -0.250 3.711 3.960 0.001 0.000 0.232 145 G HA3 -0.250 3.711 3.960 0.001 0.000 0.232 145 G C 0.807 175.718 174.900 0.018 0.000 0.986 145 G CA 0.290 45.397 45.100 0.013 0.000 0.643 145 G HN 0.499 nan 8.290 nan 0.000 0.522 146 L N -1.456 119.787 121.223 0.033 0.000 2.713 146 L HA 0.243 4.583 4.340 0.001 0.000 0.223 146 L C 2.229 179.115 176.870 0.026 0.000 1.040 146 L CA 0.673 55.536 54.840 0.039 0.000 0.894 146 L CB -0.464 41.618 42.059 0.038 0.000 1.361 146 L HN 0.312 nan 8.230 nan 0.000 0.490 147 Y N 0.472 120.735 120.300 -0.061 0.000 2.561 147 Y HA 0.098 4.648 4.550 0.000 0.000 0.291 147 Y C 1.700 177.588 175.900 -0.020 0.000 1.141 147 Y CA 0.445 58.509 58.100 -0.060 0.000 1.303 147 Y CB -0.477 37.932 38.460 -0.086 0.000 1.015 147 Y HN 0.054 nan 8.280 nan 0.000 0.547 148 E N 0.464 120.319 120.200 -0.576 0.000 2.482 148 E HA 0.002 4.352 4.350 0.001 0.000 0.196 148 E C 0.569 177.037 176.600 -0.220 0.000 1.047 148 E CA 0.215 56.295 56.400 -0.534 0.000 0.869 148 E CB -0.255 29.159 29.700 -0.478 0.000 0.836 148 E HN 0.463 nan 8.360 nan 0.000 0.520 149 C N 1.395 120.621 119.300 -0.123 0.000 2.596 149 C HA 0.046 4.506 4.460 0.001 0.000 0.414 149 C C 1.690 176.658 174.990 -0.038 0.000 1.396 149 C CA -0.359 58.627 59.018 -0.054 0.000 1.698 149 C CB -0.842 26.891 27.740 -0.011 0.000 2.572 149 C HN 0.602 nan 8.230 nan 0.000 0.604 150 I N 4.193 124.745 120.570 -0.030 0.000 3.928 150 I HA 0.284 4.454 4.170 0.001 0.000 0.335 150 I C 0.595 176.717 176.117 0.008 0.000 1.325 150 I CA -0.120 61.169 61.300 -0.018 0.000 1.107 150 I CB -0.397 37.588 38.000 -0.025 0.000 1.014 150 I HN 0.751 nan 8.210 nan 0.000 0.400 151 L N 1.577 122.821 121.223 0.035 0.000 3.677 151 L HA -0.257 4.084 4.340 0.001 0.000 0.464 151 L C 1.395 178.326 176.870 0.103 0.000 1.278 151 L CA 0.259 55.197 54.840 0.162 0.000 0.806 151 L CB -1.965 40.153 42.059 0.099 0.000 1.610 151 L HN 0.822 nan 8.230 nan 0.000 0.867 152 C N -2.392 116.887 119.300 -0.036 0.000 2.735 152 C HA 0.697 5.158 4.460 0.001 0.000 0.271 152 C C 2.101 176.888 174.990 -0.338 0.000 1.281 152 C CA 0.422 59.358 59.018 -0.137 0.000 1.719 152 C CB 0.500 28.183 27.740 -0.095 0.000 2.024 152 C HN 1.517 nan 8.230 nan 0.000 0.566 153 A N -0.663 121.818 122.820 -0.565 0.000 3.601 153 A HA -0.296 4.025 4.320 0.001 0.000 0.266 153 A C 1.578 178.884 177.584 -0.462 0.000 1.077 153 A CA 1.247 52.695 52.037 -0.982 0.000 1.228 153 A CB -2.714 15.524 19.000 -1.269 0.000 1.099 153 A HN 0.811 nan 8.150 nan 0.000 0.916 154 C N -0.181 118.959 119.300 -0.266 0.000 2.385 154 C HA -0.298 4.162 4.460 0.001 0.000 0.275 154 C C 3.018 177.926 174.990 -0.136 0.000 1.207 154 C CA 1.945 60.867 59.018 -0.160 0.000 1.760 154 C CB -2.032 25.645 27.740 -0.106 0.000 2.051 154 C HN 1.286 nan 8.230 nan 0.000 0.467 155 C N -0.108 119.114 119.300 -0.130 0.000 2.462 155 C HA -0.051 4.410 4.460 0.001 0.000 0.278 155 C C 2.842 177.731 174.990 -0.167 0.000 1.253 155 C CA 1.357 60.307 59.018 -0.113 0.000 1.713 155 C CB -1.560 26.132 27.740 -0.079 0.000 2.049 155 C HN 0.558 nan 8.230 nan 0.000 0.477 156 S N 1.709 117.267 115.700 -0.236 0.000 2.356 156 S HA -0.146 4.325 4.470 0.001 0.000 0.223 156 S C 1.955 176.342 174.600 -0.355 0.000 1.032 156 S CA 2.279 60.201 58.200 -0.463 0.000 1.005 156 S CB -0.903 61.858 63.200 -0.731 0.000 0.867 156 S HN 0.920 nan 8.310 nan 0.000 0.449 157 T N 0.168 114.607 114.554 -0.193 0.000 3.308 157 T HA 0.073 4.423 4.350 0.001 0.000 0.255 157 T C 1.234 176.086 174.700 0.254 0.000 1.162 157 T CA 0.865 63.042 62.100 0.128 0.000 1.031 157 T CB -0.291 68.610 68.868 0.056 0.000 0.973 157 T HN 0.393 nan 8.240 nan 0.000 0.544 158 S N -1.044 114.650 115.700 -0.010 0.000 2.603 158 S HA 0.236 4.706 4.470 0.001 0.000 0.232 158 S C 0.606 174.939 174.600 -0.444 0.000 1.016 158 S CA -0.579 57.587 58.200 -0.056 0.000 0.976 158 S CB -0.467 62.714 63.200 -0.031 0.000 0.921 158 S HN 0.564 nan 8.310 nan 0.000 0.516 159 C N 3.635 122.610 119.300 -0.540 0.000 2.265 159 C HA 0.615 5.076 4.460 0.001 0.000 0.332 159 C C -1.226 173.112 174.990 -1.086 0.000 1.248 159 C CA -1.848 56.820 59.018 -0.583 0.000 1.727 159 C CB 0.657 28.293 27.740 -0.174 0.000 2.348 159 C HN 0.285 nan 8.230 nan 0.000 0.519 160 P HA -0.147 nan 4.420 nan 0.000 0.215 160 P C 1.905 178.667 177.300 -0.897 0.000 1.163 160 P CA 1.829 64.218 63.100 -1.186 0.000 0.894 160 P CB 0.128 31.576 31.700 -0.420 0.000 0.791 161 S N -2.087 113.401 115.700 -0.354 0.000 2.400 161 S HA -0.172 4.298 4.470 0.001 0.000 0.232 161 S C 1.617 176.267 174.600 0.084 0.000 1.025 161 S CA 0.931 59.054 58.200 -0.128 0.000 0.993 161 S CB -1.050 61.936 63.200 -0.357 0.000 0.808 161 S HN 0.094 nan 8.310 nan 0.000 0.478 162 F N 0.792 120.766 119.950 0.040 0.000 2.234 162 F HA -0.056 4.471 4.527 0.001 0.000 0.299 162 F C 1.688 177.526 175.800 0.064 0.000 1.087 162 F CA 1.025 59.124 58.000 0.167 0.000 1.340 162 F CB -0.192 38.856 39.000 0.081 0.000 1.031 162 F HN 0.271 nan 8.300 nan 0.000 0.500 163 W N -0.021 121.130 121.300 -0.247 0.000 2.335 163 W HA -0.191 4.470 4.660 0.000 0.000 0.311 163 W C 2.235 178.598 176.519 -0.261 0.000 1.213 163 W CA 1.031 58.105 57.345 -0.452 0.000 1.274 163 W CB -1.830 27.045 29.460 -0.974 0.000 1.148 163 W HN 0.192 nan 8.180 nan 0.000 0.498 164 W N -0.439 121.027 121.300 0.277 0.000 2.436 164 W HA -0.059 4.602 4.660 0.000 0.000 0.284 164 W C 0.689 177.266 176.519 0.097 0.000 1.225 164 W CA 0.418 57.864 57.345 0.168 0.000 1.271 164 W CB -0.541 29.015 29.460 0.160 0.000 1.114 164 W HN -0.268 nan 8.180 nan 0.000 0.559 165 N N 0.259 119.105 118.700 0.244 0.000 2.733 165 N HA 0.100 4.840 4.740 0.001 0.000 0.271 165 N C -2.291 173.193 175.510 -0.043 0.000 1.720 165 N CA -0.739 52.393 53.050 0.136 0.000 0.803 165 N CB 0.959 39.605 38.487 0.265 0.000 1.208 165 N HN -0.076 nan 8.380 nan 0.000 0.498 166 P HA -0.053 nan 4.420 nan 0.000 0.230 166 P C 0.382 177.477 177.300 -0.341 0.000 1.158 166 P CA 1.181 63.835 63.100 -0.744 0.000 0.769 166 P CB 0.357 31.651 31.700 -0.677 0.000 0.807 167 D N -1.574 118.741 120.400 -0.142 0.000 2.433 167 D HA 0.058 4.698 4.640 0.001 0.000 0.211 167 D C 1.387 177.663 176.300 -0.040 0.000 1.114 167 D CA 0.131 54.093 54.000 -0.064 0.000 0.837 167 D CB 0.005 40.773 40.800 -0.054 0.000 0.984 167 D HN 0.133 nan 8.370 nan 0.000 0.505 168 K N -0.970 119.418 120.400 -0.022 0.000 2.403 168 K HA 0.152 4.472 4.320 0.001 0.000 0.199 168 K C -0.181 176.552 176.600 0.222 0.000 1.199 168 K CA -0.324 55.953 56.287 -0.017 0.000 0.924 168 K CB 0.902 33.195 32.500 -0.345 0.000 1.137 168 K HN 0.000 nan 8.250 nan 0.000 0.510 169 F N 2.343 122.378 119.950 0.141 0.000 2.420 169 F HA 0.160 4.687 4.527 0.000 0.000 0.352 169 F C 1.082 177.007 175.800 0.208 0.000 1.108 169 F CA -1.027 57.096 58.000 0.205 0.000 1.162 169 F CB 0.511 39.645 39.000 0.223 0.000 1.118 169 F HN -0.136 nan 8.300 nan 0.000 0.510 170 I N 4.269 124.644 120.570 -0.324 0.000 2.264 170 I HA -0.019 4.152 4.170 0.001 0.000 0.248 170 I C 1.415 177.224 176.117 -0.513 0.000 1.111 170 I CA 1.704 62.807 61.300 -0.330 0.000 1.382 170 I CB -1.847 36.023 38.000 -0.216 0.000 1.060 170 I HN 0.808 nan 8.210 nan 0.000 0.418 171 G N 0.325 108.349 108.800 -1.293 0.000 2.662 171 G HA2 -0.117 3.843 3.960 0.001 0.000 0.686 171 G HA3 -0.117 3.843 3.960 0.001 0.000 0.686 171 G C -1.904 172.716 174.900 -0.466 0.000 1.271 171 G CA -0.245 44.343 45.100 -0.854 0.000 0.816 171 G HN 0.006 nan 8.290 nan 0.000 0.608 172 P HA -0.151 nan 4.420 nan 0.000 0.214 172 P C 2.162 179.406 177.300 -0.093 0.000 1.163 172 P CA 3.007 66.044 63.100 -0.106 0.000 0.889 172 P CB -0.183 31.473 31.700 -0.073 0.000 0.790 173 A N 0.169 122.937 122.820 -0.086 0.000 1.908 173 A HA -0.103 4.217 4.320 0.001 0.000 0.218 173 A C 2.654 180.200 177.584 -0.063 0.000 1.181 173 A CA 2.325 54.345 52.037 -0.029 0.000 0.627 173 A CB -1.932 17.136 19.000 0.114 0.000 0.818 173 A HN 0.323 nan 8.150 nan 0.000 0.445 174 G N -0.382 108.331 108.800 -0.144 0.000 2.404 174 G HA2 -0.127 3.834 3.960 0.001 0.000 0.215 174 G HA3 -0.127 3.834 3.960 0.001 0.000 0.215 174 G C 1.548 176.430 174.900 -0.031 0.000 1.174 174 G CA 0.975 46.028 45.100 -0.079 0.000 0.780 174 G HN 0.427 nan 8.290 nan 0.000 0.537 175 L N -0.354 120.822 121.223 -0.078 0.000 2.141 175 L HA 0.044 4.384 4.340 0.001 0.000 0.209 175 L C 2.698 179.594 176.870 0.044 0.000 1.094 175 L CA 0.201 55.022 54.840 -0.033 0.000 0.763 175 L CB -0.348 41.669 42.059 -0.070 0.000 0.908 175 L HN 0.198 nan 8.230 nan 0.000 0.437 176 L N 0.302 121.551 121.223 0.044 0.000 2.012 176 L HA -0.232 4.109 4.340 0.001 0.000 0.210 176 L C 2.713 179.665 176.870 0.137 0.000 1.073 176 L CA 2.053 56.952 54.840 0.097 0.000 0.748 176 L CB -0.528 41.568 42.059 0.062 0.000 0.891 176 L HN 0.183 nan 8.230 nan 0.000 0.431 177 A N -0.741 122.166 122.820 0.144 0.000 1.908 177 A HA -0.180 4.140 4.320 0.001 0.000 0.218 177 A C 2.438 180.160 177.584 0.229 0.000 1.181 177 A CA 1.946 54.114 52.037 0.217 0.000 0.627 177 A CB -1.192 18.017 19.000 0.349 0.000 0.818 177 A HN 0.589 nan 8.150 nan 0.000 0.445 178 A N -1.454 121.461 122.820 0.158 0.000 1.865 178 A HA -0.156 4.165 4.320 0.001 0.000 0.217 178 A C 2.170 179.874 177.584 0.200 0.000 1.191 178 A CA 1.785 53.907 52.037 0.143 0.000 0.623 178 A CB -0.917 18.125 19.000 0.070 0.000 0.826 178 A HN 0.667 nan 8.150 nan 0.000 0.444 179 Y N 1.123 121.447 120.300 0.039 0.000 2.207 179 Y HA -0.255 4.295 4.550 0.000 0.000 0.287 179 Y C 2.465 178.357 175.900 -0.013 0.000 1.156 179 Y CA 2.049 60.163 58.100 0.022 0.000 1.182 179 Y CB -0.490 37.988 38.460 0.030 0.000 0.979 179 Y HN 0.458 nan 8.280 nan 0.000 0.521 180 R N -0.747 119.700 120.500 -0.088 0.000 2.170 180 R HA -0.194 4.147 4.340 0.001 0.000 0.242 180 R C 1.204 177.184 176.300 -0.533 0.000 1.145 180 R CA 2.206 58.110 56.100 -0.328 0.000 0.984 180 R CB -1.019 29.102 30.300 -0.298 0.000 0.869 180 R HN 0.317 nan 8.270 nan 0.000 0.455 181 F N -0.655 119.223 119.950 -0.120 0.000 2.678 181 F HA 0.276 4.803 4.527 0.001 0.000 0.291 181 F C 1.654 177.375 175.800 -0.130 0.000 1.123 181 F CA -0.069 57.856 58.000 -0.125 0.000 1.395 181 F CB 0.104 39.028 39.000 -0.126 0.000 1.121 181 F HN -0.096 nan 8.300 nan 0.000 0.592 182 L N 0.149 121.384 121.223 0.021 0.000 2.056 182 L HA -0.160 4.181 4.340 0.001 0.000 0.207 182 L C 1.834 178.636 176.870 -0.113 0.000 1.078 182 L CA 1.205 56.047 54.840 0.002 0.000 0.749 182 L CB -0.399 41.736 42.059 0.127 0.000 0.901 182 L HN 0.173 nan 8.230 nan 0.000 0.433 183 I N -4.176 116.199 120.570 -0.326 0.000 3.883 183 I HA 0.154 4.325 4.170 0.001 0.000 0.326 183 I C 0.515 176.483 176.117 -0.249 0.000 1.283 183 I CA -0.387 60.718 61.300 -0.325 0.000 1.161 183 I CB -0.644 37.043 38.000 -0.522 0.000 1.012 183 I HN -0.072 nan 8.210 nan 0.000 0.421 184 D N 1.861 122.128 120.400 -0.221 0.000 2.371 184 D HA 0.019 4.659 4.640 0.001 0.000 0.256 184 D C 1.455 177.677 176.300 -0.131 0.000 1.193 184 D CA 0.666 54.554 54.000 -0.187 0.000 0.881 184 D CB 1.338 42.022 40.800 -0.194 0.000 1.143 184 D HN 0.341 nan 8.370 nan 0.000 0.473 185 S N 3.991 119.615 115.700 -0.128 0.000 2.469 185 S HA -0.129 4.341 4.470 0.001 0.000 0.238 185 S C 1.489 176.012 174.600 -0.128 0.000 0.998 185 S CA 0.561 58.698 58.200 -0.105 0.000 0.957 185 S CB 0.005 63.153 63.200 -0.087 0.000 0.764 185 S HN 0.527 nan 8.310 nan 0.000 0.514 186 R N 0.793 121.190 120.500 -0.173 0.000 2.276 186 R HA 0.237 4.577 4.340 0.001 0.000 0.196 186 R C -0.079 176.091 176.300 -0.216 0.000 0.961 186 R CA 0.613 56.532 56.100 -0.302 0.000 1.024 186 R CB -0.153 29.921 30.300 -0.378 0.000 0.940 186 R HN 0.490 nan 8.270 nan 0.000 0.480 187 D N 0.206 120.547 120.400 -0.099 0.000 2.280 187 D HA 0.021 4.661 4.640 0.001 0.000 0.243 187 D C 0.841 177.121 176.300 -0.033 0.000 1.129 187 D CA -0.143 53.840 54.000 -0.029 0.000 0.848 187 D CB 1.285 42.115 40.800 0.050 0.000 1.107 187 D HN 0.032 nan 8.370 nan 0.000 0.471 188 T N 0.300 114.839 114.554 -0.025 0.000 3.044 188 T HA 0.066 4.416 4.350 0.001 0.000 0.250 188 T C 0.822 175.518 174.700 -0.007 0.000 1.081 188 T CA -0.123 61.967 62.100 -0.017 0.000 1.040 188 T CB 0.189 69.051 68.868 -0.010 0.000 0.962 188 T HN 0.225 nan 8.240 nan 0.000 0.506 189 E N 1.827 122.024 120.200 -0.006 0.000 2.296 189 E HA 0.190 4.541 4.350 0.001 0.000 0.196 189 E C 1.177 177.775 176.600 -0.004 0.000 1.143 189 E CA -0.065 56.331 56.400 -0.007 0.000 1.145 189 E CB -0.310 29.381 29.700 -0.015 0.000 1.215 189 E HN 0.467 nan 8.360 nan 0.000 0.447 190 T N 0.938 115.493 114.554 0.002 0.000 2.684 190 T HA -0.146 4.204 4.350 0.001 0.000 0.267 190 T C 1.174 175.884 174.700 0.016 0.000 1.036 190 T CA 1.323 63.430 62.100 0.011 0.000 1.148 190 T CB 0.058 68.933 68.868 0.013 0.000 0.863 190 T HN 0.190 nan 8.240 nan 0.000 0.436 191 D N 0.679 121.087 120.400 0.014 0.000 2.084 191 D HA -0.072 4.568 4.640 0.001 0.000 0.194 191 D C 2.386 178.695 176.300 0.015 0.000 0.990 191 D CA 1.155 55.166 54.000 0.017 0.000 0.826 191 D CB -0.713 40.096 40.800 0.016 0.000 0.971 191 D HN 0.252 nan 8.370 nan 0.000 0.453 192 S N 0.035 115.740 115.700 0.007 0.000 2.372 192 S HA -0.234 4.236 4.470 0.001 0.000 0.227 192 S C 1.927 176.526 174.600 -0.003 0.000 1.044 192 S CA 1.338 59.539 58.200 0.002 0.000 1.050 192 S CB 0.009 63.207 63.200 -0.004 0.000 0.901 192 S HN 0.185 nan 8.310 nan 0.000 0.447 193 R N 0.118 120.613 120.500 -0.009 0.000 2.066 193 R HA 0.030 4.370 4.340 0.001 0.000 0.232 193 R C 2.472 178.775 176.300 0.005 0.000 1.131 193 R CA 1.579 57.669 56.100 -0.017 0.000 0.955 193 R CB -0.616 29.673 30.300 -0.018 0.000 0.851 193 R HN 0.422 nan 8.270 nan 0.000 0.432 194 L N 0.856 122.092 121.223 0.021 0.000 2.083 194 L HA -0.198 4.142 4.340 0.001 0.000 0.209 194 L C 1.616 178.510 176.870 0.040 0.000 1.083 194 L CA 1.085 55.946 54.840 0.035 0.000 0.752 194 L CB -0.437 41.648 42.059 0.044 0.000 0.899 194 L HN 0.137 nan 8.230 nan 0.000 0.433 195 D N 0.024 120.444 120.400 0.032 0.000 2.263 195 D HA -0.109 4.531 4.640 0.001 0.000 0.208 195 D C 1.928 178.251 176.300 0.039 0.000 0.971 195 D CA 1.260 55.282 54.000 0.037 0.000 0.867 195 D CB -0.128 40.688 40.800 0.028 0.000 0.929 195 D HN 0.341 nan 8.370 nan 0.000 0.492 196 G N -0.562 108.255 108.800 0.028 0.000 3.141 196 G HA2 0.146 4.107 3.960 0.001 0.000 0.218 196 G HA3 0.146 4.107 3.960 0.001 0.000 0.218 196 G C 0.979 175.904 174.900 0.041 0.000 1.170 196 G CA -0.145 44.972 45.100 0.028 0.000 0.769 196 G HN 0.236 nan 8.290 nan 0.000 0.546 197 L N -0.079 121.175 121.223 0.052 0.000 3.069 197 L HA 0.233 4.573 4.340 0.001 0.000 0.271 197 L C 1.780 178.715 176.870 0.109 0.000 1.201 197 L CA -0.029 54.847 54.840 0.060 0.000 1.015 197 L CB 0.871 42.943 42.059 0.022 0.000 1.371 197 L HN 0.020 nan 8.230 nan 0.000 0.574 198 S N -0.384 115.393 115.700 0.129 0.000 2.558 198 S HA -0.008 4.462 4.470 0.001 0.000 0.217 198 S C 0.723 175.444 174.600 0.201 0.000 0.975 198 S CA -0.036 58.270 58.200 0.178 0.000 0.912 198 S CB -0.241 63.031 63.200 0.120 0.000 0.776 198 S HN 0.519 nan 8.310 nan 0.000 0.526 199 D N 1.114 121.629 120.400 0.191 0.000 2.414 199 D HA 0.266 4.906 4.640 0.001 0.000 0.259 199 D C 1.198 177.633 176.300 0.225 0.000 1.269 199 D CA -0.102 54.011 54.000 0.188 0.000 1.028 199 D CB 0.784 41.708 40.800 0.206 0.000 1.093 199 D HN 0.046 nan 8.370 nan 0.000 0.545 200 A N -1.007 121.911 122.820 0.165 0.000 2.066 200 A HA 0.022 4.342 4.320 0.001 0.000 0.218 200 A C 1.635 179.159 177.584 -0.099 0.000 1.157 200 A CA 0.667 52.691 52.037 -0.021 0.000 0.670 200 A CB -0.584 18.294 19.000 -0.204 0.000 0.804 200 A HN 0.490 nan 8.150 nan 0.000 0.453 201 F N -1.568 118.486 119.950 0.172 0.000 2.514 201 F HA 0.087 4.614 4.527 0.001 0.000 0.281 201 F C 2.606 178.565 175.800 0.265 0.000 1.060 201 F CA 0.772 58.885 58.000 0.188 0.000 1.397 201 F CB -0.369 38.730 39.000 0.166 0.000 1.129 201 F HN 0.045 nan 8.300 nan 0.000 0.620 202 S N 0.440 116.377 115.700 0.395 0.000 2.377 202 S HA -0.182 4.288 4.470 0.001 0.000 0.224 202 S C 2.004 176.763 174.600 0.265 0.000 1.042 202 S CA 2.086 60.449 58.200 0.271 0.000 1.086 202 S CB -0.494 62.800 63.200 0.155 0.000 0.995 202 S HN 0.114 nan 8.310 nan 0.000 0.428 203 V N -0.674 119.315 119.914 0.125 0.000 2.690 203 V HA 0.185 4.305 4.120 0.001 0.000 0.240 203 V C 1.385 177.413 176.094 -0.109 0.000 1.078 203 V CA 0.702 62.975 62.300 -0.044 0.000 1.102 203 V CB -0.610 30.992 31.823 -0.368 0.000 0.800 203 V HN 0.378 nan 8.190 nan 0.000 0.479 204 F N 0.598 120.555 119.950 0.011 0.000 2.771 204 F HA 0.091 4.618 4.527 0.000 0.000 0.299 204 F C 2.199 177.791 175.800 -0.347 0.000 1.177 204 F CA 0.466 58.381 58.000 -0.142 0.000 1.450 204 F CB -0.308 38.620 39.000 -0.121 0.000 1.114 204 F HN -0.028 nan 8.300 nan 0.000 0.587 205 R N -0.551 119.782 120.500 -0.280 0.000 2.276 205 R HA 0.003 4.343 4.340 0.001 0.000 0.203 205 R C 0.561 176.244 176.300 -1.028 0.000 1.017 205 R CA 0.108 55.808 56.100 -0.667 0.000 1.010 205 R CB -0.867 29.010 30.300 -0.705 0.000 0.900 205 R HN 0.257 nan 8.270 nan 0.000 0.469 206 C N 1.908 120.766 119.300 -0.736 0.000 2.629 206 C HA 0.124 4.584 4.460 0.001 0.000 0.410 206 C C 1.233 175.936 174.990 -0.478 0.000 1.339 206 C CA -0.347 58.405 59.018 -0.444 0.000 1.810 206 C CB -0.327 27.377 27.740 -0.060 0.000 2.549 206 C HN 0.443 nan 8.230 nan 0.000 0.589 207 H N 2.844 121.855 119.070 -0.099 0.000 2.674 207 H HA 0.163 4.719 4.556 0.000 0.000 0.274 207 H C 1.145 176.449 175.328 -0.041 0.000 1.121 207 H CA 0.660 56.674 56.048 -0.058 0.000 1.132 207 H CB 0.233 29.960 29.762 -0.058 0.000 1.606 207 H HN 0.898 nan 8.280 nan 0.000 0.558 208 S N 0.545 116.262 115.700 0.027 0.000 3.748 208 S HA -0.156 4.314 4.470 0.001 0.000 0.329 208 S C 1.492 176.099 174.600 0.012 0.000 1.104 208 S CA 0.543 58.748 58.200 0.008 0.000 0.954 208 S CB -2.109 61.094 63.200 0.004 0.000 0.910 208 S HN 0.416 nan 8.310 nan 0.000 0.494 209 I N -0.056 120.522 120.570 0.012 0.000 2.286 209 I HA -0.114 4.056 4.170 0.001 0.000 0.248 209 I C 1.931 178.035 176.117 -0.021 0.000 1.115 209 I CA 1.760 63.056 61.300 -0.006 0.000 1.392 209 I CB -0.155 37.828 38.000 -0.028 0.000 1.065 209 I HN 0.530 nan 8.210 nan 0.000 0.418 210 M N -0.613 118.970 119.600 -0.028 0.000 2.939 210 M HA -0.270 4.210 4.480 0.001 0.000 0.202 210 M C 0.927 177.205 176.300 -0.037 0.000 0.592 210 M CA 0.131 55.413 55.300 -0.030 0.000 0.749 210 M CB -1.357 31.230 32.600 -0.021 0.000 2.692 210 M HN 0.256 nan 8.290 nan 0.000 0.382 211 N N 0.321 118.987 118.700 -0.056 0.000 2.149 211 N HA -0.134 4.607 4.740 0.001 0.000 0.188 211 N C 1.538 177.012 175.510 -0.060 0.000 1.019 211 N CA 2.129 55.141 53.050 -0.064 0.000 0.857 211 N CB -0.214 38.205 38.487 -0.113 0.000 0.997 211 N HN 0.860 nan 8.380 nan 0.000 0.426 212 C N -0.191 119.070 119.300 -0.064 0.000 2.393 212 C HA -0.059 4.402 4.460 0.001 0.000 0.276 212 C C 2.774 177.738 174.990 -0.044 0.000 1.215 212 C CA 0.364 59.346 59.018 -0.059 0.000 1.743 212 C CB -1.400 26.311 27.740 -0.049 0.000 2.044 212 C HN 0.151 nan 8.230 nan 0.000 0.464 213 V N 3.074 122.967 119.914 -0.035 0.000 2.295 213 V HA -0.188 3.932 4.120 0.001 0.000 0.246 213 V C 2.918 178.997 176.094 -0.025 0.000 1.049 213 V CA 2.602 64.885 62.300 -0.028 0.000 1.024 213 V CB -1.359 30.450 31.823 -0.024 0.000 0.648 213 V HN 0.808 nan 8.190 nan 0.000 0.447 214 S N 0.843 116.529 115.700 -0.024 0.000 2.507 214 S HA -0.087 4.384 4.470 0.001 0.000 0.235 214 S C 1.696 176.284 174.600 -0.019 0.000 0.988 214 S CA 1.321 59.510 58.200 -0.018 0.000 0.944 214 S CB -0.222 62.970 63.200 -0.013 0.000 0.762 214 S HN 0.714 nan 8.310 nan 0.000 0.526 215 V N -2.182 117.716 119.914 -0.027 0.000 3.635 215 V HA 0.374 4.494 4.120 0.001 0.000 0.266 215 V C 1.133 177.206 176.094 -0.035 0.000 1.316 215 V CA -0.284 61.999 62.300 -0.029 0.000 1.060 215 V CB -0.926 30.878 31.823 -0.032 0.000 0.820 215 V HN 0.549 nan 8.190 nan 0.000 0.447 216 C N 5.292 124.570 119.300 -0.036 0.000 2.601 216 C HA 0.297 4.757 4.460 0.001 0.000 0.405 216 C C 0.288 175.257 174.990 -0.035 0.000 1.441 216 C CA -0.241 58.753 59.018 -0.039 0.000 1.555 216 C CB 0.345 28.064 27.740 -0.035 0.000 2.450 216 C HN 0.592 nan 8.230 nan 0.000 0.614 217 P HA -0.067 nan 4.420 nan 0.000 0.225 217 P C 0.513 177.792 177.300 -0.035 0.000 1.148 217 P CA 1.424 64.503 63.100 -0.035 0.000 0.779 217 P CB 0.020 31.697 31.700 -0.038 0.000 0.780 218 K N -0.748 119.627 120.400 -0.041 0.000 2.455 218 K HA 0.276 4.596 4.320 0.001 0.000 0.206 218 K C 1.153 177.727 176.600 -0.043 0.000 1.027 218 K CA 0.077 56.336 56.287 -0.048 0.000 1.113 218 K CB -0.396 32.065 32.500 -0.065 0.000 0.850 218 K HN 0.135 nan 8.250 nan 0.000 0.503 219 G N 2.227 111.007 108.800 -0.033 0.000 2.321 219 G HA2 -0.293 3.667 3.960 0.001 0.000 0.287 219 G HA3 -0.293 3.667 3.960 0.001 0.000 0.287 219 G C 0.240 175.126 174.900 -0.024 0.000 1.018 219 G CA 0.491 45.576 45.100 -0.026 0.000 0.855 219 G HN 0.267 nan 8.290 nan 0.000 0.507 220 L N -1.051 120.156 121.223 -0.027 0.000 2.482 220 L HA 0.522 4.862 4.340 0.001 0.000 0.242 220 L C 0.817 177.681 176.870 -0.010 0.000 1.210 220 L CA -0.847 53.983 54.840 -0.018 0.000 0.819 220 L CB 0.473 42.518 42.059 -0.023 0.000 1.203 220 L HN 0.165 nan 8.230 nan 0.000 0.495 221 N N -0.438 118.264 118.700 0.002 0.000 2.690 221 N HA 0.285 5.025 4.740 0.001 0.000 0.255 221 N C -2.321 173.187 175.510 -0.003 0.000 1.195 221 N CA -1.811 51.237 53.050 -0.003 0.000 0.790 221 N CB 1.393 39.879 38.487 -0.001 0.000 1.216 221 N HN 0.100 nan 8.380 nan 0.000 0.528 222 P HA -0.039 nan 4.420 nan 0.000 0.218 222 P C 1.023 178.300 177.300 -0.039 0.000 1.149 222 P CA 1.162 64.254 63.100 -0.014 0.000 0.817 222 P CB 0.391 32.079 31.700 -0.020 0.000 0.785 223 T N -0.524 114.003 114.554 -0.045 0.000 2.652 223 T HA -0.204 4.146 4.350 0.001 0.000 0.267 223 T C 1.904 176.531 174.700 -0.121 0.000 1.039 223 T CA 1.268 63.327 62.100 -0.068 0.000 1.153 223 T CB -0.525 68.309 68.868 -0.057 0.000 0.863 223 T HN 0.123 nan 8.240 nan 0.000 0.428 224 R N 0.752 121.181 120.500 -0.119 0.000 2.096 224 R HA -0.035 4.306 4.340 0.001 0.000 0.235 224 R C 2.666 178.785 176.300 -0.302 0.000 1.127 224 R CA 1.297 57.271 56.100 -0.210 0.000 0.968 224 R CB -0.465 29.771 30.300 -0.106 0.000 0.861 224 R HN 0.406 nan 8.270 nan 0.000 0.440 225 A N 1.223 123.963 122.820 -0.132 0.000 1.865 225 A HA -0.168 4.152 4.320 0.001 0.000 0.217 225 A C 2.140 179.522 177.584 -0.338 0.000 1.191 225 A CA 1.469 53.403 52.037 -0.171 0.000 0.623 225 A CB -0.537 18.484 19.000 0.035 0.000 0.826 225 A HN 0.320 nan 8.150 nan 0.000 0.444 226 I N -0.261 120.185 120.570 -0.207 0.000 2.226 226 I HA -0.207 3.963 4.170 0.001 0.000 0.245 226 I C 2.729 178.694 176.117 -0.254 0.000 1.100 226 I CA 1.006 62.189 61.300 -0.196 0.000 1.374 226 I CB -0.833 37.099 38.000 -0.114 0.000 1.057 226 I HN 0.408 nan 8.210 nan 0.000 0.413 227 G N 0.684 109.313 108.800 -0.284 0.000 2.529 227 G HA2 -0.295 3.666 3.960 0.001 0.000 0.219 227 G HA3 -0.295 3.666 3.960 0.001 0.000 0.219 227 G C 1.497 176.199 174.900 -0.330 0.000 1.177 227 G CA 1.049 45.963 45.100 -0.311 0.000 0.773 227 G HN 0.384 nan 8.290 nan 0.000 0.573 228 H N 0.450 119.318 119.070 -0.336 0.000 2.387 228 H HA 0.033 4.590 4.556 0.000 0.000 0.299 228 H C 2.763 177.894 175.328 -0.329 0.000 1.090 228 H CA 1.099 56.908 56.048 -0.398 0.000 1.332 228 H CB -0.259 29.032 29.762 -0.785 0.000 1.386 228 H HN 0.368 nan 8.280 nan 0.000 0.516 229 I N 0.834 121.240 120.570 -0.273 0.000 2.179 229 I HA -0.259 3.912 4.170 0.001 0.000 0.242 229 I C 2.449 178.496 176.117 -0.117 0.000 1.088 229 I CA 1.206 62.422 61.300 -0.141 0.000 1.357 229 I CB -0.206 37.708 38.000 -0.143 0.000 1.051 229 I HN 0.141 nan 8.210 nan 0.000 0.409 230 K N 0.493 120.788 120.400 -0.174 0.000 2.009 230 K HA -0.167 4.153 4.320 0.001 0.000 0.210 230 K C 2.378 178.985 176.600 0.011 0.000 1.049 230 K CA 1.725 57.935 56.287 -0.128 0.000 0.929 230 K CB -0.284 32.149 32.500 -0.113 0.000 0.714 230 K HN 0.109 nan 8.250 nan 0.000 0.440 231 S N 1.027 116.726 115.700 -0.002 0.000 2.380 231 S HA -0.232 4.238 4.470 0.001 0.000 0.229 231 S C 1.919 176.552 174.600 0.056 0.000 1.050 231 S CA 1.857 60.080 58.200 0.038 0.000 1.100 231 S CB -0.219 63.014 63.200 0.055 0.000 0.984 231 S HN 0.253 nan 8.310 nan 0.000 0.434 232 M N 0.203 119.836 119.600 0.055 0.000 2.213 232 M HA -0.087 4.394 4.480 0.001 0.000 0.263 232 M C 2.012 178.353 176.300 0.067 0.000 1.062 232 M CA 1.224 56.564 55.300 0.067 0.000 1.105 232 M CB -0.503 32.147 32.600 0.083 0.000 1.385 232 M HN 0.271 nan 8.290 nan 0.000 0.417 233 L N -0.181 121.085 121.223 0.073 0.000 2.109 233 L HA -0.160 4.180 4.340 0.001 0.000 0.207 233 L C 2.266 179.211 176.870 0.125 0.000 1.086 233 L CA 0.877 55.784 54.840 0.111 0.000 0.760 233 L CB -0.380 41.773 42.059 0.155 0.000 0.910 233 L HN 0.306 nan 8.230 nan 0.000 0.437 234 L N -1.141 120.154 121.223 0.121 0.000 2.044 234 L HA -0.185 4.155 4.340 0.001 0.000 0.205 234 L C 2.631 179.538 176.870 0.062 0.000 1.075 234 L CA 0.729 55.623 54.840 0.091 0.000 0.747 234 L CB -0.434 41.675 42.059 0.083 0.000 0.903 234 L HN 0.225 nan 8.230 nan 0.000 0.435 235 Q N 0.571 120.406 119.800 0.059 0.000 2.133 235 Q HA -0.275 4.065 4.340 0.001 0.000 0.208 235 Q C 2.233 178.259 176.000 0.043 0.000 0.991 235 Q CA 2.026 57.858 55.803 0.047 0.000 0.867 235 Q CB -0.131 28.636 28.738 0.048 0.000 0.911 235 Q HN 0.287 nan 8.270 nan 0.000 0.417 236 R N -1.125 119.406 120.500 0.050 0.000 2.090 236 R HA 0.090 4.430 4.340 0.001 0.000 0.219 236 R C 0.770 177.096 176.300 0.043 0.000 1.100 236 R CA 1.446 57.573 56.100 0.045 0.000 0.991 236 R CB 0.105 30.434 30.300 0.048 0.000 0.893 236 R HN 0.316 nan 8.270 nan 0.000 0.443 237 N N -0.539 118.192 118.700 0.051 0.000 2.203 237 N HA 0.211 4.951 4.740 0.001 0.000 0.207 237 N C -0.767 174.760 175.510 0.029 0.000 1.130 237 N CA -0.170 52.906 53.050 0.043 0.000 0.861 237 N CB 1.594 40.116 38.487 0.058 0.000 1.005 237 N HN 0.163 nan 8.380 nan 0.000 0.507 238 A N 0.000 122.837 122.820 0.028 0.000 2.254 238 A HA 0.000 4.320 4.320 0.001 0.000 0.244 238 A CA 0.000 52.046 52.037 0.016 0.000 0.836 238 A CB 0.000 19.010 19.000 0.016 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486