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 2wdq_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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 R N 2.723 123.226 120.500 0.005 0.000 2.265 2 R HA 0.766 5.107 4.340 0.002 0.000 0.319 2 R C -1.547 174.744 176.300 -0.015 0.000 1.006 2 R CA -0.492 55.616 56.100 0.013 0.000 0.880 2 R CB 1.010 31.319 30.300 0.014 0.000 1.077 2 R HN 0.863 nan 8.270 nan 0.000 0.454 3 L N 3.922 125.144 121.223 -0.002 0.000 2.289 3 L HA 0.377 4.718 4.340 0.002 0.000 0.285 3 L C -0.138 176.635 176.870 -0.162 0.000 1.049 3 L CA -0.388 54.376 54.840 -0.126 0.000 0.804 3 L CB 1.715 43.724 42.059 -0.083 0.000 1.195 3 L HN 0.555 nan 8.230 nan 0.000 0.428 4 E N 2.983 122.990 120.200 -0.322 0.000 2.171 4 E HA 0.552 4.903 4.350 0.002 0.000 0.271 4 E C -1.465 174.894 176.600 -0.401 0.000 0.916 4 E CA -0.480 55.806 56.400 -0.190 0.000 0.774 4 E CB 2.020 31.669 29.700 -0.086 0.000 1.128 4 E HN 0.238 nan 8.360 nan 0.000 0.403 5 F N 0.638 120.640 119.950 0.086 0.000 2.546 5 F HA 0.406 4.934 4.527 0.001 0.000 0.320 5 F C 0.273 176.154 175.800 0.135 0.000 1.076 5 F CA -0.916 57.141 58.000 0.095 0.000 0.928 5 F CB 2.248 41.300 39.000 0.086 0.000 1.189 5 F HN 0.232 nan 8.300 nan 0.000 0.465 6 S N 3.519 119.397 115.700 0.296 0.000 2.596 6 S HA 0.762 5.233 4.470 0.002 0.000 0.318 6 S C -1.107 173.645 174.600 0.253 0.000 1.097 6 S CA -0.405 57.939 58.200 0.241 0.000 1.080 6 S CB 0.140 63.424 63.200 0.140 0.000 0.991 6 S HN 0.513 nan 8.310 nan 0.000 0.471 7 I N 4.494 125.239 120.570 0.293 0.000 2.509 7 I HA 0.329 4.500 4.170 0.002 0.000 0.293 7 I C -0.795 175.484 176.117 0.270 0.000 1.020 7 I CA -1.085 60.367 61.300 0.254 0.000 1.088 7 I CB 1.774 39.885 38.000 0.184 0.000 1.267 7 I HN 0.672 nan 8.210 nan 0.000 0.430 8 Y N 6.431 126.794 120.300 0.106 0.000 2.465 8 Y HA 0.212 4.763 4.550 0.002 0.000 0.331 8 Y C -0.101 175.874 175.900 0.125 0.000 1.102 8 Y CA 0.077 58.236 58.100 0.098 0.000 1.358 8 Y CB 0.285 38.784 38.460 0.066 0.000 1.213 8 Y HN 0.420 nan 8.280 nan 0.000 0.525 9 R N 5.792 126.291 120.500 -0.001 0.000 2.637 9 R HA 0.380 4.721 4.340 0.002 0.000 0.291 9 R C -2.055 174.271 176.300 0.043 0.000 0.963 9 R CA -1.156 54.992 56.100 0.080 0.000 0.901 9 R CB 1.670 32.010 30.300 0.067 0.000 1.160 9 R HN 0.799 nan 8.270 nan 0.000 0.457 10 Y N 1.698 122.005 120.300 0.013 0.000 2.333 10 Y HA 0.290 4.841 4.550 0.001 0.000 0.319 10 Y C -1.650 174.274 175.900 0.040 0.000 1.200 10 Y CA -0.909 57.191 58.100 -0.000 0.000 1.084 10 Y CB 1.537 40.025 38.460 0.047 0.000 1.268 10 Y HN 0.588 nan 8.280 nan 0.000 0.422 11 N N 8.342 126.639 118.700 -0.671 0.000 2.504 11 N HA 0.425 5.166 4.740 0.002 0.000 0.280 11 N C -2.493 172.576 175.510 -0.735 0.000 1.052 11 N CA -2.496 50.219 53.050 -0.559 0.000 0.887 11 N CB 2.750 41.093 38.487 -0.240 0.000 1.323 11 N HN 0.370 nan 8.380 nan 0.000 0.509 12 P HA -0.035 nan 4.420 nan 0.000 0.222 12 P C -0.081 177.115 177.300 -0.174 0.000 1.147 12 P CA 1.016 63.887 63.100 -0.382 0.000 0.790 12 P CB 0.529 32.172 31.700 -0.096 0.000 0.780 13 D N -1.083 119.224 120.400 -0.155 0.000 2.339 13 D HA 0.061 4.702 4.640 0.002 0.000 0.217 13 D C 1.470 177.720 176.300 -0.084 0.000 1.050 13 D CA 0.266 54.214 54.000 -0.086 0.000 0.856 13 D CB 0.754 41.516 40.800 -0.064 0.000 0.922 13 D HN 0.118 nan 8.370 nan 0.000 0.518 14 V N -0.278 119.562 119.914 -0.122 0.000 3.165 14 V HA 0.037 4.157 4.120 0.002 0.000 0.231 14 V C 0.050 176.097 176.094 -0.079 0.000 1.365 14 V CA 0.175 62.421 62.300 -0.090 0.000 1.286 14 V CB 1.267 33.037 31.823 -0.089 0.000 1.081 14 V HN -0.051 nan 8.190 nan 0.000 0.477 15 D N 0.887 121.214 120.400 -0.122 0.000 2.163 15 D HA 0.209 4.850 4.640 0.002 0.000 0.248 15 D C 0.243 176.561 176.300 0.030 0.000 1.035 15 D CA -0.221 53.751 54.000 -0.047 0.000 0.872 15 D CB 2.280 43.058 40.800 -0.037 0.000 1.183 15 D HN 0.027 nan 8.370 nan 0.000 0.445 16 D N 0.683 121.118 120.400 0.057 0.000 2.194 16 D HA 0.018 4.659 4.640 0.002 0.000 0.204 16 D C -0.124 176.261 176.300 0.142 0.000 0.964 16 D CA 0.593 54.641 54.000 0.081 0.000 0.846 16 D CB 0.598 41.423 40.800 0.042 0.000 0.962 16 D HN 0.481 nan 8.370 nan 0.000 0.490 17 A N -0.433 122.477 122.820 0.150 0.000 2.609 17 A HA 0.608 4.929 4.320 0.002 0.000 0.291 17 A C -2.728 174.927 177.584 0.120 0.000 1.096 17 A CA -1.114 50.989 52.037 0.109 0.000 0.684 17 A CB 1.045 20.057 19.000 0.020 0.000 1.282 17 A HN -0.134 nan 8.150 nan 0.000 0.412 18 P HA 0.472 nan 4.420 nan 0.000 0.269 18 P C -0.702 176.466 177.300 -0.220 0.000 1.215 18 P CA -0.024 62.956 63.100 -0.201 0.000 0.780 18 P CB 0.421 31.793 31.700 -0.545 0.000 0.898 19 R N 0.700 121.039 120.500 -0.268 0.000 2.817 19 R HA 0.757 5.098 4.340 0.002 0.000 0.268 19 R C -0.932 175.273 176.300 -0.159 0.000 1.027 19 R CA -1.038 54.968 56.100 -0.158 0.000 0.928 19 R CB 0.902 31.159 30.300 -0.072 0.000 1.228 19 R HN 0.152 nan 8.270 nan 0.000 0.469 20 M N 1.445 121.011 119.600 -0.056 0.000 2.336 20 M HA 0.359 4.840 4.480 0.002 0.000 0.342 20 M C -0.604 175.713 176.300 0.028 0.000 1.128 20 M CA -0.363 54.949 55.300 0.020 0.000 1.016 20 M CB 1.461 34.093 32.600 0.053 0.000 1.665 20 M HN 0.696 nan 8.290 nan 0.000 0.445 21 Q N 1.319 121.164 119.800 0.075 0.000 2.375 21 Q HA 0.382 4.723 4.340 0.002 0.000 0.271 21 Q C -1.576 174.437 176.000 0.022 0.000 1.074 21 Q CA -0.661 55.140 55.803 -0.003 0.000 0.808 21 Q CB 2.203 30.914 28.738 -0.046 0.000 1.327 21 Q HN 0.543 nan 8.270 nan 0.000 0.441 22 D N 2.242 122.587 120.400 -0.091 0.000 2.210 22 D HA 0.357 4.998 4.640 0.002 0.000 0.249 22 D C -1.230 174.984 176.300 -0.144 0.000 1.062 22 D CA 0.386 54.383 54.000 -0.003 0.000 0.891 22 D CB 0.705 41.503 40.800 -0.002 0.000 1.186 22 D HN 0.355 nan 8.370 nan 0.000 0.432 23 Y N -0.322 120.063 120.300 0.142 0.000 2.553 23 Y HA 0.412 4.963 4.550 0.002 0.000 0.347 23 Y C 0.376 176.410 175.900 0.225 0.000 1.019 23 Y CA -0.785 57.405 58.100 0.149 0.000 1.032 23 Y CB 2.396 40.923 38.460 0.112 0.000 1.284 23 Y HN 0.065 nan 8.280 nan 0.000 0.466 24 T N 3.262 118.018 114.554 0.336 0.000 2.887 24 T HA 0.641 4.992 4.350 0.002 0.000 0.288 24 T C -1.868 172.991 174.700 0.265 0.000 1.021 24 T CA -0.538 61.719 62.100 0.262 0.000 1.000 24 T CB 1.311 70.262 68.868 0.138 0.000 1.034 24 T HN 0.381 nan 8.240 nan 0.000 0.467 25 L N 2.767 124.149 121.223 0.264 0.000 2.470 25 L HA 0.512 4.853 4.340 0.002 0.000 0.268 25 L C -0.901 176.052 176.870 0.139 0.000 0.964 25 L CA -0.520 54.443 54.840 0.206 0.000 0.839 25 L CB 1.926 44.153 42.059 0.280 0.000 1.276 25 L HN 0.429 nan 8.230 nan 0.000 0.403 26 E N 3.574 123.829 120.200 0.092 0.000 2.259 26 E HA 0.610 4.961 4.350 0.002 0.000 0.281 26 E C -0.634 176.002 176.600 0.060 0.000 1.037 26 E CA -0.066 56.372 56.400 0.063 0.000 0.854 26 E CB 1.592 31.320 29.700 0.047 0.000 1.051 26 E HN 0.690 nan 8.360 nan 0.000 0.409 27 A N 2.995 125.845 122.820 0.051 0.000 2.384 27 A HA 0.340 4.661 4.320 0.002 0.000 0.312 27 A C -0.473 177.129 177.584 0.029 0.000 1.113 27 A CA -0.812 51.252 52.037 0.045 0.000 0.779 27 A CB 1.203 20.234 19.000 0.052 0.000 1.307 27 A HN 0.477 nan 8.150 nan 0.000 0.436 28 D N 0.332 120.746 120.400 0.025 0.000 2.383 28 D HA 0.069 4.710 4.640 0.002 0.000 0.252 28 D C 1.010 177.319 176.300 0.014 0.000 1.166 28 D CA 0.253 54.264 54.000 0.017 0.000 0.879 28 D CB 0.952 41.761 40.800 0.015 0.000 1.164 28 D HN 0.606 nan 8.370 nan 0.000 0.462 29 E N 2.177 122.383 120.200 0.011 0.000 2.085 29 E HA -0.142 4.209 4.350 0.002 0.000 0.194 29 E C 1.440 178.044 176.600 0.005 0.000 0.994 29 E CA 1.068 57.472 56.400 0.007 0.000 0.801 29 E CB -0.046 29.657 29.700 0.005 0.000 0.743 29 E HN 0.663 nan 8.360 nan 0.000 0.453 30 G N 0.458 109.262 108.800 0.006 0.000 3.088 30 G HA2 -0.043 3.918 3.960 0.002 0.000 0.212 30 G HA3 -0.043 3.918 3.960 0.002 0.000 0.212 30 G C 0.460 175.364 174.900 0.006 0.000 1.173 30 G CA -0.370 44.733 45.100 0.005 0.000 0.779 30 G HN 0.004 nan 8.290 nan 0.000 0.540 31 R N 0.368 120.873 120.500 0.008 0.000 2.621 31 R HA 0.370 4.711 4.340 0.002 0.000 0.292 31 R C -2.107 174.199 176.300 0.010 0.000 0.969 31 R CA -0.666 55.439 56.100 0.008 0.000 0.887 31 R CB 1.637 31.943 30.300 0.010 0.000 1.180 31 R HN -0.054 nan 8.270 nan 0.000 0.450 32 D N 5.723 126.128 120.400 0.008 0.000 2.427 32 D HA 0.200 4.841 4.640 0.002 0.000 0.226 32 D C 0.320 176.627 176.300 0.011 0.000 1.076 32 D CA -0.458 53.547 54.000 0.009 0.000 0.849 32 D CB 0.874 41.677 40.800 0.005 0.000 1.052 32 D HN 0.522 nan 8.370 nan 0.000 0.515 33 M N 0.829 120.440 119.600 0.017 0.000 2.197 33 M HA 0.439 4.920 4.480 0.002 0.000 0.305 33 M C -0.155 176.153 176.300 0.014 0.000 1.162 33 M CA -0.624 54.686 55.300 0.016 0.000 1.099 33 M CB 0.986 33.599 32.600 0.020 0.000 1.430 33 M HN -0.014 nan 8.290 nan 0.000 0.481 34 M N 1.608 121.211 119.600 0.004 0.000 2.291 34 M HA 0.179 4.660 4.480 0.002 0.000 0.324 34 M C 0.816 177.111 176.300 -0.009 0.000 1.148 34 M CA -0.509 54.789 55.300 -0.003 0.000 1.104 34 M CB 0.816 33.408 32.600 -0.012 0.000 1.483 34 M HN 0.981 nan 8.290 nan 0.000 0.467 35 L N 2.545 123.761 121.223 -0.013 0.000 2.079 35 L HA -0.187 4.154 4.340 0.002 0.000 0.210 35 L C 1.839 178.635 176.870 -0.123 0.000 1.081 35 L CA 1.729 56.552 54.840 -0.029 0.000 0.752 35 L CB -0.703 41.342 42.059 -0.023 0.000 0.896 35 L HN 0.725 nan 8.230 nan 0.000 0.433 36 L N -0.401 120.753 121.223 -0.114 0.000 2.083 36 L HA -0.215 4.126 4.340 0.002 0.000 0.209 36 L C 2.073 178.871 176.870 -0.121 0.000 1.083 36 L CA 1.899 56.650 54.840 -0.148 0.000 0.752 36 L CB -1.022 40.995 42.059 -0.070 0.000 0.899 36 L HN 0.347 nan 8.230 nan 0.000 0.433 37 D N 0.025 120.385 120.400 -0.067 0.000 2.104 37 D HA -0.213 4.428 4.640 0.002 0.000 0.194 37 D C 2.154 178.406 176.300 -0.079 0.000 0.994 37 D CA 1.684 55.657 54.000 -0.045 0.000 0.830 37 D CB -0.200 40.590 40.800 -0.017 0.000 0.959 37 D HN 0.529 nan 8.370 nan 0.000 0.452 38 A N 0.747 123.502 122.820 -0.109 0.000 1.898 38 A HA -0.099 4.222 4.320 0.002 0.000 0.216 38 A C 2.462 179.845 177.584 -0.335 0.000 1.181 38 A CA 0.794 52.731 52.037 -0.167 0.000 0.620 38 A CB -0.755 18.182 19.000 -0.105 0.000 0.819 38 A HN 0.176 nan 8.150 nan 0.000 0.442 39 L N -0.468 120.502 121.223 -0.422 0.000 2.017 39 L HA -0.193 4.148 4.340 0.002 0.000 0.208 39 L C 2.483 179.187 176.870 -0.276 0.000 1.073 39 L CA 1.346 55.832 54.840 -0.591 0.000 0.745 39 L CB -0.533 40.896 42.059 -1.049 0.000 0.894 39 L HN 0.378 nan 8.230 nan 0.000 0.432 40 I N -0.581 119.932 120.570 -0.095 0.000 2.264 40 I HA -0.345 3.826 4.170 0.002 0.000 0.248 40 I C 2.552 178.687 176.117 0.030 0.000 1.111 40 I CA 1.439 62.802 61.300 0.105 0.000 1.382 40 I CB -0.276 37.778 38.000 0.089 0.000 1.060 40 I HN 0.403 nan 8.210 nan 0.000 0.418 41 Q N 0.221 119.995 119.800 -0.042 0.000 2.187 41 Q HA -0.082 4.259 4.340 0.002 0.000 0.199 41 Q C 2.393 178.362 176.000 -0.051 0.000 0.957 41 Q CA 1.007 56.790 55.803 -0.034 0.000 0.857 41 Q CB 0.050 28.767 28.738 -0.034 0.000 0.929 41 Q HN 0.536 nan 8.270 nan 0.000 0.453 42 L N 0.682 121.821 121.223 -0.140 0.000 2.093 42 L HA -0.186 4.155 4.340 0.002 0.000 0.208 42 L C 2.473 179.310 176.870 -0.056 0.000 1.085 42 L CA 1.151 55.888 54.840 -0.172 0.000 0.755 42 L CB -0.336 41.436 42.059 -0.479 0.000 0.904 42 L HN 0.164 nan 8.230 nan 0.000 0.435 43 K N 0.569 120.969 120.400 0.000 0.000 2.148 43 K HA -0.173 4.148 4.320 0.002 0.000 0.204 43 K C 1.811 178.436 176.600 0.041 0.000 1.050 43 K CA 1.078 57.403 56.287 0.063 0.000 0.942 43 K CB 0.111 32.696 32.500 0.142 0.000 0.724 43 K HN 0.334 nan 8.250 nan 0.000 0.446 44 E N 0.294 120.513 120.200 0.031 0.000 2.160 44 E HA -0.233 4.118 4.350 0.002 0.000 0.195 44 E C 1.805 178.425 176.600 0.034 0.000 0.991 44 E CA 1.288 57.703 56.400 0.026 0.000 0.810 44 E CB 0.069 29.782 29.700 0.021 0.000 0.742 44 E HN 0.262 nan 8.360 nan 0.000 0.466 45 K N 0.487 120.914 120.400 0.046 0.000 2.308 45 K HA -0.043 4.278 4.320 0.002 0.000 0.197 45 K C -0.005 176.648 176.600 0.089 0.000 1.049 45 K CA 0.509 56.835 56.287 0.065 0.000 0.991 45 K CB 0.715 33.263 32.500 0.079 0.000 0.836 45 K HN -0.132 nan 8.250 nan 0.000 0.500 46 D N 0.610 121.076 120.400 0.109 0.000 2.408 46 D HA 0.240 4.881 4.640 0.002 0.000 0.261 46 D C -2.254 174.096 176.300 0.083 0.000 1.190 46 D CA -2.531 51.546 54.000 0.128 0.000 0.910 46 D CB 1.786 42.745 40.800 0.265 0.000 1.097 46 D HN -0.096 nan 8.370 nan 0.000 0.522 47 P HA -0.116 nan 4.420 nan 0.000 0.223 47 P C 1.179 178.487 177.300 0.014 0.000 1.144 47 P CA 0.827 63.940 63.100 0.021 0.000 0.783 47 P CB 0.213 31.919 31.700 0.010 0.000 0.771 48 S N -1.473 114.248 115.700 0.036 0.000 2.562 48 S HA -0.007 4.464 4.470 0.002 0.000 0.221 48 S C 0.750 175.377 174.600 0.044 0.000 0.975 48 S CA -0.219 57.998 58.200 0.028 0.000 0.918 48 S CB -1.044 62.176 63.200 0.033 0.000 0.772 48 S HN -0.003 nan 8.310 nan 0.000 0.531 49 L N 3.269 124.536 121.223 0.074 0.000 2.433 49 L HA 0.442 4.783 4.340 0.002 0.000 0.275 49 L C -0.635 176.282 176.870 0.080 0.000 1.128 49 L CA 0.233 55.141 54.840 0.114 0.000 0.875 49 L CB 0.470 42.598 42.059 0.116 0.000 1.171 49 L HN 0.107 nan 8.230 nan 0.000 0.463 50 S N 6.214 121.960 115.700 0.077 0.000 2.451 50 S HA 0.832 5.303 4.470 0.002 0.000 0.301 50 S C -0.812 173.832 174.600 0.073 0.000 1.116 50 S CA -0.353 57.811 58.200 -0.061 0.000 1.093 50 S CB 0.796 63.974 63.200 -0.037 0.000 1.017 50 S HN 0.522 nan 8.310 nan 0.000 0.482 51 F N -0.514 119.427 119.950 -0.014 0.000 2.713 51 F HA 0.639 5.167 4.527 0.001 0.000 0.311 51 F C -0.727 175.063 175.800 -0.017 0.000 1.141 51 F CA -1.483 56.506 58.000 -0.019 0.000 0.939 51 F CB 1.027 40.003 39.000 -0.040 0.000 1.325 51 F HN 0.244 nan 8.300 nan 0.000 0.453 52 R N 1.895 122.500 120.500 0.174 0.000 2.457 52 R HA 0.769 5.110 4.340 0.002 0.000 0.284 52 R C -0.547 175.858 176.300 0.175 0.000 1.024 52 R CA -0.995 55.158 56.100 0.089 0.000 1.025 52 R CB 1.512 31.851 30.300 0.064 0.000 1.063 52 R HN 0.872 nan 8.270 nan 0.000 0.493 53 R N 0.024 120.586 120.500 0.103 0.000 2.709 53 R HA 0.312 4.653 4.340 0.002 0.000 0.270 53 R C -1.291 175.042 176.300 0.055 0.000 1.038 53 R CA -0.604 55.561 56.100 0.108 0.000 0.872 53 R CB 1.244 31.656 30.300 0.187 0.000 1.259 53 R HN 0.660 nan 8.270 nan 0.000 0.473 54 S N -0.456 115.270 115.700 0.044 0.000 5.084 54 S HA 0.018 4.489 4.470 0.002 0.000 0.156 54 S C 1.420 176.034 174.600 0.024 0.000 1.073 54 S CA 0.582 58.798 58.200 0.027 0.000 1.336 54 S CB -0.818 62.395 63.200 0.021 0.000 1.919 54 S HN 0.850 nan 8.310 nan 0.000 0.624 55 C N 4.206 123.518 119.300 0.020 0.000 2.448 55 C HA 0.353 4.814 4.460 0.002 0.000 0.280 55 C C 1.479 176.478 174.990 0.014 0.000 1.398 55 C CA 1.168 60.195 59.018 0.014 0.000 1.774 55 C CB -1.478 26.268 27.740 0.011 0.000 1.888 55 C HN 0.942 nan 8.230 nan 0.000 0.519 56 R N 2.230 122.740 120.500 0.016 0.000 3.722 56 R HA -0.266 4.075 4.340 0.002 0.000 0.284 56 R C 0.052 176.355 176.300 0.005 0.000 1.165 56 R CA 2.086 58.194 56.100 0.013 0.000 0.779 56 R CB -3.429 26.881 30.300 0.017 0.000 1.179 56 R HN 0.901 nan 8.270 nan 0.000 0.491 57 E N -2.164 118.037 120.200 0.003 0.000 2.921 57 E HA 0.321 4.672 4.350 0.002 0.000 0.203 57 E C 0.840 177.437 176.600 -0.005 0.000 0.975 57 E CA -0.403 55.997 56.400 -0.000 0.000 1.225 57 E CB 0.216 29.917 29.700 0.002 0.000 1.048 57 E HN 0.694 nan 8.360 nan 0.000 0.477 58 G N 0.629 109.425 108.800 -0.007 0.000 2.147 58 G HA2 -0.285 3.676 3.960 0.002 0.000 0.244 58 G HA3 -0.285 3.676 3.960 0.002 0.000 0.244 58 G C 0.681 175.572 174.900 -0.015 0.000 1.005 58 G CA 0.475 45.567 45.100 -0.013 0.000 0.713 58 G HN 0.297 nan 8.290 nan 0.000 0.515 59 V N -0.472 119.437 119.914 -0.009 0.000 3.484 59 V HA -0.003 4.118 4.120 0.002 0.000 0.252 59 V C 2.739 178.831 176.094 -0.003 0.000 1.282 59 V CA 1.601 63.896 62.300 -0.009 0.000 1.104 59 V CB 0.263 32.084 31.823 -0.003 0.000 0.868 59 V HN 1.056 nan 8.190 nan 0.000 0.457 60 C N 0.393 119.695 119.300 0.002 0.000 2.512 60 C HA 0.472 4.933 4.460 0.002 0.000 0.276 60 C C 2.141 177.137 174.990 0.010 0.000 1.368 60 C CA 0.399 59.422 59.018 0.009 0.000 1.755 60 C CB -0.398 27.350 27.740 0.014 0.000 2.008 60 C HN 0.925 nan 8.230 nan 0.000 0.511 61 G N 0.813 109.614 108.800 0.001 0.000 2.159 61 G HA2 -0.298 3.663 3.960 0.002 0.000 0.256 61 G HA3 -0.298 3.663 3.960 0.002 0.000 0.256 61 G C 0.976 175.876 174.900 -0.001 0.000 0.977 61 G CA 0.790 45.886 45.100 -0.006 0.000 0.652 61 G HN 0.587 nan 8.290 nan 0.000 0.531 62 S N 0.860 116.568 115.700 0.014 0.000 2.356 62 S HA -0.033 4.438 4.470 0.002 0.000 0.223 62 S C 1.459 176.071 174.600 0.019 0.000 1.032 62 S CA 1.646 59.862 58.200 0.026 0.000 1.005 62 S CB -0.128 63.095 63.200 0.038 0.000 0.867 62 S HN 0.871 nan 8.310 nan 0.000 0.449 63 D N 0.902 121.310 120.400 0.012 0.000 3.058 63 D HA 0.262 4.903 4.640 0.002 0.000 0.272 63 D C 0.297 176.583 176.300 -0.024 0.000 1.350 63 D CA -0.372 53.637 54.000 0.015 0.000 0.863 63 D CB -0.532 40.288 40.800 0.033 0.000 1.064 63 D HN 0.160 nan 8.370 nan 0.000 0.488 64 G N 0.582 109.354 108.800 -0.047 0.000 2.340 64 G HA2 0.438 4.399 3.960 0.002 0.000 0.245 64 G HA3 0.438 4.399 3.960 0.002 0.000 0.245 64 G C -0.298 174.562 174.900 -0.068 0.000 1.294 64 G CA -0.134 44.922 45.100 -0.072 0.000 0.896 64 G HN 0.392 nan 8.290 nan 0.000 0.522 65 L N 1.444 122.628 121.223 -0.065 0.000 2.469 65 L HA 0.376 4.717 4.340 0.002 0.000 0.256 65 L C -0.268 176.568 176.870 -0.056 0.000 1.006 65 L CA -1.115 53.685 54.840 -0.065 0.000 0.832 65 L CB 2.429 44.450 42.059 -0.064 0.000 1.421 65 L HN 0.485 nan 8.230 nan 0.000 0.410 66 N N 2.381 121.046 118.700 -0.059 0.000 2.420 66 N HA 0.443 5.184 4.740 0.002 0.000 0.249 66 N C -1.503 173.995 175.510 -0.020 0.000 1.033 66 N CA -0.274 52.753 53.050 -0.038 0.000 0.944 66 N CB 0.790 39.248 38.487 -0.050 0.000 1.113 66 N HN 0.521 nan 8.380 nan 0.000 0.502 67 M N 2.796 122.390 119.600 -0.009 0.000 2.181 67 M HA 0.227 4.708 4.480 0.002 0.000 0.323 67 M C 0.111 176.417 176.300 0.010 0.000 1.004 67 M CA -0.638 54.664 55.300 0.005 0.000 0.941 67 M CB 1.151 33.751 32.600 0.001 0.000 1.579 67 M HN 0.383 nan 8.290 nan 0.000 0.427 68 N N 2.540 121.251 118.700 0.018 0.000 2.701 68 N HA -0.204 4.536 4.740 0.002 0.000 0.250 68 N C 0.748 176.268 175.510 0.016 0.000 1.046 68 N CA 1.668 54.728 53.050 0.015 0.000 0.733 68 N CB -1.039 37.452 38.487 0.006 0.000 0.973 68 N HN 1.212 nan 8.380 nan 0.000 0.541 69 G N -1.450 107.361 108.800 0.018 0.000 2.213 69 G HA2 -0.334 3.627 3.960 0.002 0.000 0.236 69 G HA3 -0.334 3.627 3.960 0.002 0.000 0.236 69 G C -0.016 174.899 174.900 0.026 0.000 0.991 69 G CA 0.582 45.695 45.100 0.023 0.000 0.629 69 G HN 0.663 nan 8.290 nan 0.000 0.517 70 K N 0.828 121.237 120.400 0.016 0.000 2.376 70 K HA 0.495 4.816 4.320 0.002 0.000 0.257 70 K C -0.290 176.311 176.600 0.001 0.000 0.939 70 K CA -0.894 55.401 56.287 0.014 0.000 0.809 70 K CB 0.551 33.056 32.500 0.009 0.000 1.121 70 K HN 0.071 nan 8.250 nan 0.000 0.425 71 N N 1.370 120.070 118.700 0.000 0.000 2.441 71 N HA 0.302 5.043 4.740 0.002 0.000 0.251 71 N C 0.025 175.518 175.510 -0.028 0.000 1.242 71 N CA 0.512 53.550 53.050 -0.020 0.000 0.898 71 N CB 1.399 39.871 38.487 -0.026 0.000 1.100 71 N HN 0.854 nan 8.380 nan 0.000 0.443 72 G N -0.485 108.292 108.800 -0.039 0.000 2.428 72 G HA2 0.394 4.355 3.960 0.002 0.000 0.304 72 G HA3 0.394 4.355 3.960 0.002 0.000 0.304 72 G C -1.719 173.154 174.900 -0.044 0.000 1.303 72 G CA -0.799 44.278 45.100 -0.039 0.000 0.825 72 G HN 0.362 nan 8.290 nan 0.000 0.484 73 L N 0.971 122.170 121.223 -0.039 0.000 2.295 73 L HA 0.552 4.893 4.340 0.002 0.000 0.285 73 L C 1.681 178.529 176.870 -0.037 0.000 1.035 73 L CA -0.481 54.336 54.840 -0.038 0.000 0.806 73 L CB 1.793 43.832 42.059 -0.033 0.000 1.214 73 L HN 0.806 nan 8.230 nan 0.000 0.426 74 A N 1.955 124.746 122.820 -0.047 0.000 1.972 74 A HA -0.173 4.148 4.320 0.002 0.000 0.219 74 A C 2.163 179.718 177.584 -0.047 0.000 1.169 74 A CA 1.749 53.749 52.037 -0.061 0.000 0.635 74 A CB -0.805 18.129 19.000 -0.110 0.000 0.810 74 A HN 1.009 nan 8.150 nan 0.000 0.446 75 C N -0.933 118.347 119.300 -0.033 0.000 2.432 75 C HA 0.236 4.697 4.460 0.002 0.000 0.282 75 C C 1.792 176.772 174.990 -0.017 0.000 1.388 75 C CA 0.541 59.546 59.018 -0.021 0.000 1.777 75 C CB -1.567 26.168 27.740 -0.009 0.000 1.882 75 C HN 0.718 nan 8.230 nan 0.000 0.520 76 I N -1.611 118.948 120.570 -0.018 0.000 3.966 76 I HA 0.300 4.471 4.170 0.002 0.000 0.324 76 I C -0.457 175.651 176.117 -0.014 0.000 1.517 76 I CA -0.059 61.232 61.300 -0.015 0.000 1.117 76 I CB -0.218 37.773 38.000 -0.015 0.000 1.190 76 I HN -0.039 nan 8.210 nan 0.000 0.466 77 T N 4.577 119.121 114.554 -0.016 0.000 2.762 77 T HA 0.409 4.760 4.350 0.002 0.000 0.303 77 T C -2.535 172.162 174.700 -0.005 0.000 0.977 77 T CA -1.165 60.928 62.100 -0.011 0.000 0.961 77 T CB 0.844 69.704 68.868 -0.014 0.000 0.944 77 T HN 0.070 nan 8.240 nan 0.000 0.481 78 P HA 0.200 nan 4.420 nan 0.000 0.271 78 P C 1.055 178.359 177.300 0.007 0.000 1.216 78 P CA -0.578 62.523 63.100 0.002 0.000 0.776 78 P CB 0.552 32.251 31.700 -0.001 0.000 0.881 79 I N 1.834 122.414 120.570 0.017 0.000 2.264 79 I HA -0.231 3.940 4.170 0.002 0.000 0.248 79 I C 2.052 178.167 176.117 -0.004 0.000 1.111 79 I CA 2.176 63.489 61.300 0.022 0.000 1.382 79 I CB -1.605 36.420 38.000 0.042 0.000 1.060 79 I HN 0.386 nan 8.210 nan 0.000 0.418 80 S N 1.066 116.763 115.700 -0.005 0.000 2.442 80 S HA -0.038 4.433 4.470 0.002 0.000 0.236 80 S C 2.062 176.654 174.600 -0.014 0.000 1.007 80 S CA 0.810 59.003 58.200 -0.012 0.000 0.965 80 S CB -0.398 62.798 63.200 -0.008 0.000 0.773 80 S HN 0.404 nan 8.310 nan 0.000 0.504 81 A N 0.891 123.705 122.820 -0.010 0.000 2.119 81 A HA 0.435 4.756 4.320 0.002 0.000 0.216 81 A C 2.026 179.602 177.584 -0.014 0.000 1.152 81 A CA 0.531 52.562 52.037 -0.010 0.000 0.708 81 A CB -0.379 18.616 19.000 -0.007 0.000 0.805 81 A HN 0.560 nan 8.150 nan 0.000 0.460 82 L N -1.374 119.838 121.223 -0.018 0.000 2.537 82 L HA 0.163 4.504 4.340 0.002 0.000 0.224 82 L C 0.568 177.407 176.870 -0.051 0.000 1.065 82 L CA -0.171 54.654 54.840 -0.025 0.000 0.860 82 L CB -0.067 41.984 42.059 -0.012 0.000 1.086 82 L HN 0.216 nan 8.230 nan 0.000 0.482 83 N N 1.892 120.557 118.700 -0.060 0.000 2.399 83 N HA 0.102 4.843 4.740 0.002 0.000 0.259 83 N C -0.844 174.629 175.510 -0.063 0.000 1.160 83 N CA 0.247 53.246 53.050 -0.086 0.000 0.946 83 N CB 0.378 38.815 38.487 -0.083 0.000 1.156 83 N HN 0.144 nan 8.380 nan 0.000 0.489 84 Q N 3.637 123.398 119.800 -0.065 0.000 2.316 84 Q HA 0.454 4.795 4.340 0.002 0.000 0.264 84 Q C -2.125 173.847 176.000 -0.048 0.000 0.987 84 Q CA -1.978 53.797 55.803 -0.046 0.000 0.852 84 Q CB 1.627 30.344 28.738 -0.035 0.000 1.287 84 Q HN 0.512 nan 8.270 nan 0.000 0.448 85 P HA -0.089 nan 4.420 nan 0.000 0.264 85 P C 0.598 177.880 177.300 -0.031 0.000 1.183 85 P CA 0.889 63.969 63.100 -0.033 0.000 0.763 85 P CB 0.451 32.137 31.700 -0.024 0.000 0.807 86 G N 1.800 110.580 108.800 -0.032 0.000 2.200 86 G HA2 -0.299 3.662 3.960 0.002 0.000 0.267 86 G HA3 -0.299 3.662 3.960 0.002 0.000 0.267 86 G C 0.088 174.971 174.900 -0.029 0.000 0.993 86 G CA 0.713 45.797 45.100 -0.027 0.000 0.701 86 G HN 0.613 nan 8.290 nan 0.000 0.524 87 K N -0.499 119.877 120.400 -0.040 0.000 2.340 87 K HA 0.598 4.919 4.320 0.002 0.000 0.244 87 K C 0.087 176.651 176.600 -0.060 0.000 0.973 87 K CA -0.928 55.336 56.287 -0.038 0.000 0.828 87 K CB 1.514 33.995 32.500 -0.031 0.000 1.226 87 K HN 0.133 nan 8.250 nan 0.000 0.437 88 K N 1.276 121.649 120.400 -0.045 0.000 2.144 88 K HA 0.339 4.659 4.320 0.002 0.000 0.270 88 K C -0.312 176.243 176.600 -0.074 0.000 1.005 88 K CA -0.403 55.846 56.287 -0.064 0.000 0.932 88 K CB 0.789 33.286 32.500 -0.005 0.000 1.021 88 K HN 0.364 nan 8.250 nan 0.000 0.462 89 I N 2.834 123.312 120.570 -0.155 0.000 2.436 89 I HA 0.015 4.186 4.170 0.002 0.000 0.289 89 I C -0.429 175.721 176.117 0.056 0.000 1.083 89 I CA -0.449 60.791 61.300 -0.099 0.000 1.372 89 I CB 0.630 38.472 38.000 -0.263 0.000 1.408 89 I HN 0.176 nan 8.210 nan 0.000 0.516 90 V N 8.461 128.412 119.914 0.062 0.000 2.350 90 V HA 0.399 4.520 4.120 0.002 0.000 0.276 90 V C 0.118 176.267 176.094 0.092 0.000 1.028 90 V CA -0.368 61.986 62.300 0.091 0.000 0.860 90 V CB 1.186 33.047 31.823 0.064 0.000 0.990 90 V HN 0.459 nan 8.190 nan 0.000 0.453 91 I N 6.092 126.732 120.570 0.117 0.000 2.389 91 I HA 0.630 4.801 4.170 0.002 0.000 0.288 91 I C 0.086 176.245 176.117 0.070 0.000 0.999 91 I CA -0.425 60.917 61.300 0.071 0.000 1.129 91 I CB 1.551 39.580 38.000 0.048 0.000 1.288 91 I HN 0.536 nan 8.210 nan 0.000 0.444 92 R N 5.559 126.059 120.500 -0.000 0.000 2.836 92 R HA 0.574 4.915 4.340 0.002 0.000 0.269 92 R C -2.807 173.378 176.300 -0.191 0.000 1.010 92 R CA -1.854 54.193 56.100 -0.088 0.000 0.930 92 R CB 2.000 32.252 30.300 -0.079 0.000 1.218 92 R HN 0.224 nan 8.270 nan 0.000 0.473 93 P HA 0.093 nan 4.420 nan 0.000 0.274 93 P C -0.388 176.781 177.300 -0.218 0.000 1.237 93 P CA -0.352 62.574 63.100 -0.290 0.000 0.793 93 P CB 0.454 31.909 31.700 -0.410 0.000 0.977 94 L N 2.622 123.756 121.223 -0.148 0.000 2.559 94 L HA 0.047 4.388 4.340 0.002 0.000 0.282 94 L C -1.849 174.952 176.870 -0.114 0.000 1.232 94 L CA -1.223 53.552 54.840 -0.108 0.000 0.885 94 L CB -0.669 41.326 42.059 -0.108 0.000 1.131 94 L HN 0.253 nan 8.230 nan 0.000 0.498 95 P HA 0.149 nan 4.420 nan 0.000 0.272 95 P C 0.716 177.936 177.300 -0.133 0.000 1.223 95 P CA 0.321 63.320 63.100 -0.169 0.000 0.784 95 P CB 1.055 32.644 31.700 -0.185 0.000 0.923 96 G N 0.443 109.071 108.800 -0.286 0.000 2.241 96 G HA2 -0.209 3.752 3.960 0.002 0.000 0.244 96 G HA3 -0.209 3.752 3.960 0.002 0.000 0.244 96 G C -0.142 174.733 174.900 -0.042 0.000 0.998 96 G CA -0.205 44.772 45.100 -0.206 0.000 0.621 96 G HN 0.444 nan 8.290 nan 0.000 0.519 97 L N 1.361 122.566 121.223 -0.029 0.000 2.352 97 L HA 0.573 4.914 4.340 0.002 0.000 0.269 97 L C -1.919 174.930 176.870 -0.036 0.000 1.034 97 L CA -2.392 52.445 54.840 -0.004 0.000 0.806 97 L CB 1.226 43.291 42.059 0.010 0.000 1.244 97 L HN -0.119 nan 8.230 nan 0.000 0.447 98 P HA 0.079 nan 4.420 nan 0.000 0.268 98 P C -0.882 176.414 177.300 -0.005 0.000 1.205 98 P CA -0.246 62.847 63.100 -0.013 0.000 0.771 98 P CB 0.623 32.330 31.700 0.012 0.000 0.858 99 V N 4.874 124.784 119.914 -0.006 0.000 2.406 99 V HA 0.128 4.249 4.120 0.002 0.000 0.272 99 V C 1.694 177.869 176.094 0.135 0.000 1.043 99 V CA 0.054 62.382 62.300 0.046 0.000 0.915 99 V CB 0.707 32.569 31.823 0.064 0.000 0.988 99 V HN 0.530 nan 8.190 nan 0.000 0.466 100 I N 3.274 123.928 120.570 0.140 0.000 2.235 100 I HA 0.070 4.241 4.170 0.002 0.000 0.241 100 I C 1.110 177.363 176.117 0.227 0.000 1.085 100 I CA 0.884 62.281 61.300 0.161 0.000 1.378 100 I CB 0.148 38.208 38.000 0.101 0.000 1.076 100 I HN 0.634 nan 8.210 nan 0.000 0.415 101 R N 0.508 121.140 120.500 0.220 0.000 2.647 101 R HA 0.154 4.495 4.340 0.002 0.000 0.260 101 R C -0.703 175.725 176.300 0.213 0.000 1.154 101 R CA -0.330 55.886 56.100 0.194 0.000 1.029 101 R CB 0.496 30.846 30.300 0.083 0.000 1.262 101 R HN 0.095 nan 8.270 nan 0.000 0.437 102 D N 2.322 122.890 120.400 0.281 0.000 4.072 102 D HA -0.318 4.323 4.640 0.002 0.000 0.146 102 D C 0.627 177.104 176.300 0.295 0.000 0.777 102 D CA 2.418 56.596 54.000 0.298 0.000 1.099 102 D CB -0.604 40.318 40.800 0.202 0.000 0.497 102 D HN 0.551 nan 8.370 nan 0.000 0.483 103 L N 0.733 122.075 121.223 0.198 0.000 2.653 103 L HA 0.219 4.560 4.340 0.002 0.000 0.231 103 L C 0.131 177.045 176.870 0.074 0.000 1.153 103 L CA -0.144 54.763 54.840 0.111 0.000 0.933 103 L CB 0.513 42.641 42.059 0.115 0.000 1.175 103 L HN -0.030 nan 8.230 nan 0.000 0.473 104 V N 1.357 121.327 119.914 0.093 0.000 2.370 104 V HA 0.271 4.392 4.120 0.002 0.000 0.279 104 V C 0.299 176.420 176.094 0.044 0.000 1.029 104 V CA -0.747 61.592 62.300 0.064 0.000 0.870 104 V CB 1.570 33.433 31.823 0.067 0.000 0.984 104 V HN 0.051 nan 8.190 nan 0.000 0.451 105 V N 1.181 121.099 119.914 0.007 0.000 2.834 105 V HA 0.633 4.754 4.120 0.002 0.000 0.313 105 V C -0.137 175.959 176.094 0.004 0.000 1.060 105 V CA -0.811 61.485 62.300 -0.008 0.000 0.989 105 V CB 1.953 33.744 31.823 -0.054 0.000 1.041 105 V HN 0.729 nan 8.190 nan 0.000 0.459 106 D N 3.285 123.693 120.400 0.013 0.000 2.336 106 D HA 0.250 4.891 4.640 0.002 0.000 0.249 106 D C 0.610 176.902 176.300 -0.013 0.000 1.213 106 D CA -0.258 53.758 54.000 0.026 0.000 0.870 106 D CB 1.269 42.095 40.800 0.043 0.000 1.076 106 D HN 0.565 nan 8.370 nan 0.000 0.483 107 M N 2.895 122.460 119.600 -0.059 0.000 2.563 107 M HA 0.121 4.602 4.480 0.002 0.000 0.231 107 M C 1.821 177.959 176.300 -0.271 0.000 1.136 107 M CA -0.062 55.079 55.300 -0.264 0.000 1.026 107 M CB -0.060 32.208 32.600 -0.552 0.000 1.597 107 M HN 0.492 nan 8.290 nan 0.000 0.495 108 G N 0.992 109.787 108.800 -0.008 0.000 2.513 108 G HA2 -0.277 3.684 3.960 0.002 0.000 0.219 108 G HA3 -0.277 3.684 3.960 0.002 0.000 0.219 108 G C 1.420 176.389 174.900 0.115 0.000 1.160 108 G CA 0.773 45.941 45.100 0.113 0.000 0.767 108 G HN 0.474 nan 8.290 nan 0.000 0.571 109 Q N -0.991 118.873 119.800 0.106 0.000 2.124 109 Q HA -0.032 4.309 4.340 0.002 0.000 0.202 109 Q C 2.214 178.361 176.000 0.244 0.000 0.977 109 Q CA 1.097 56.988 55.803 0.147 0.000 0.850 109 Q CB -0.245 28.561 28.738 0.114 0.000 0.901 109 Q HN 0.542 nan 8.270 nan 0.000 0.429 110 F N -0.071 119.905 119.950 0.043 0.000 2.102 110 F HA -0.244 4.284 4.527 0.001 0.000 0.298 110 F C 1.509 177.318 175.800 0.015 0.000 1.105 110 F CA 1.294 59.290 58.000 -0.007 0.000 1.239 110 F CB -0.153 38.703 39.000 -0.239 0.000 0.991 110 F HN 0.027 nan 8.300 nan 0.000 0.474 111 Y N 0.385 120.777 120.300 0.153 0.000 2.242 111 Y HA -0.036 4.514 4.550 0.001 0.000 0.291 111 Y C 2.632 178.581 175.900 0.082 0.000 1.137 111 Y CA 0.584 58.727 58.100 0.071 0.000 1.181 111 Y CB -1.735 36.811 38.460 0.144 0.000 0.989 111 Y HN 0.153 nan 8.280 nan 0.000 0.527 112 A N 0.020 122.971 122.820 0.218 0.000 1.933 112 A HA -0.198 4.123 4.320 0.002 0.000 0.218 112 A C 2.146 179.784 177.584 0.090 0.000 1.175 112 A CA 1.528 53.651 52.037 0.144 0.000 0.628 112 A CB -0.472 18.597 19.000 0.115 0.000 0.814 112 A HN 0.331 nan 8.150 nan 0.000 0.444 113 Q N -1.711 118.130 119.800 0.068 0.000 2.167 113 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 113 Q C 1.863 177.858 176.000 -0.008 0.000 0.970 113 Q CA 1.493 57.308 55.803 0.021 0.000 0.855 113 Q CB -0.624 28.136 28.738 0.037 0.000 0.911 113 Q HN 0.841 nan 8.270 nan 0.000 0.438 114 Y N 2.216 122.408 120.300 -0.179 0.000 2.145 114 Y HA -0.177 4.374 4.550 0.002 0.000 0.286 114 Y C 1.908 177.757 175.900 -0.085 0.000 1.145 114 Y CA 1.716 59.718 58.100 -0.164 0.000 1.148 114 Y CB -0.037 38.323 38.460 -0.167 0.000 0.981 114 Y HN 0.163 nan 8.280 nan 0.000 0.507 115 E N -0.079 120.111 120.200 -0.016 0.000 2.110 115 E HA -0.228 4.122 4.350 0.002 0.000 0.193 115 E C 2.128 178.654 176.600 -0.124 0.000 0.988 115 E CA 1.258 57.599 56.400 -0.098 0.000 0.804 115 E CB -0.171 29.546 29.700 0.029 0.000 0.745 115 E HN 0.426 nan 8.360 nan 0.000 0.458 116 K N 0.662 121.019 120.400 -0.072 0.000 2.152 116 K HA -0.156 4.165 4.320 0.002 0.000 0.206 116 K C 1.739 178.266 176.600 -0.122 0.000 1.048 116 K CA 1.100 57.347 56.287 -0.066 0.000 0.933 116 K CB -0.108 32.376 32.500 -0.027 0.000 0.721 116 K HN 0.191 nan 8.250 nan 0.000 0.447 117 I N -1.173 119.289 120.570 -0.180 0.000 3.810 117 I HA 0.087 4.257 4.170 0.002 0.000 0.322 117 I C -0.778 175.120 176.117 -0.365 0.000 1.288 117 I CA -0.108 61.070 61.300 -0.202 0.000 1.143 117 I CB -0.393 37.525 38.000 -0.137 0.000 1.012 117 I HN -0.072 nan 8.210 nan 0.000 0.423 118 K N 1.056 121.160 120.400 -0.493 0.000 3.974 118 K HA -0.115 4.206 4.320 0.002 0.000 0.280 118 K C -2.060 173.697 176.600 -1.406 0.000 0.949 118 K CA 0.517 56.232 56.287 -0.953 0.000 0.817 118 K CB -1.156 30.923 32.500 -0.702 0.000 1.535 118 K HN 0.391 nan 8.250 nan 0.000 0.444 119 P HA 0.007 nan 4.420 nan 0.000 0.220 119 P C -1.225 175.357 177.300 -1.198 0.000 1.806 119 P CA 0.250 62.702 63.100 -1.080 0.000 0.976 119 P CB -0.476 30.693 31.700 -0.885 0.000 1.952 120 Y N -1.789 117.741 120.300 -1.284 0.000 2.597 120 Y HA 0.479 5.029 4.550 0.001 0.000 0.340 120 Y C -0.420 175.031 175.900 -0.748 0.000 1.097 120 Y CA -2.364 55.272 58.100 -0.773 0.000 1.037 120 Y CB 0.271 38.532 38.460 -0.331 0.000 1.305 120 Y HN -0.233 nan 8.280 nan 0.000 0.463 121 L N 2.759 123.986 121.223 0.007 0.000 2.513 121 L HA 0.253 4.594 4.340 0.002 0.000 0.272 121 L C -0.866 176.034 176.870 0.050 0.000 1.187 121 L CA 0.470 55.372 54.840 0.104 0.000 0.895 121 L CB -0.023 42.142 42.059 0.176 0.000 1.147 121 L HN 0.651 nan 8.230 nan 0.000 0.483 122 L N 6.362 127.590 121.223 0.009 0.000 2.295 122 L HA 0.466 4.807 4.340 0.002 0.000 0.281 122 L C -0.308 176.563 176.870 0.003 0.000 1.018 122 L CA -0.303 54.544 54.840 0.012 0.000 0.841 122 L CB 0.941 42.989 42.059 -0.018 0.000 1.218 122 L HN 0.639 nan 8.230 nan 0.000 0.424 123 N N 2.379 121.086 118.700 0.011 0.000 2.352 123 N HA 0.112 4.853 4.740 0.002 0.000 0.291 123 N C 0.073 175.594 175.510 0.018 0.000 1.040 123 N CA -0.474 52.575 53.050 -0.001 0.000 0.864 123 N CB 1.672 40.150 38.487 -0.014 0.000 1.440 123 N HN 0.577 nan 8.380 nan 0.000 0.483 124 N N 2.895 121.602 118.700 0.011 0.000 2.515 124 N HA 0.075 4.816 4.740 0.002 0.000 0.191 124 N C 1.140 176.664 175.510 0.024 0.000 1.182 124 N CA 0.786 53.844 53.050 0.014 0.000 0.879 124 N CB -0.216 38.276 38.487 0.008 0.000 0.984 124 N HN 0.807 nan 8.380 nan 0.000 0.453 125 G N -0.989 107.835 108.800 0.041 0.000 2.184 125 G HA2 -0.348 3.613 3.960 0.002 0.000 0.264 125 G HA3 -0.348 3.613 3.960 0.002 0.000 0.264 125 G C -0.242 174.682 174.900 0.040 0.000 0.975 125 G CA 0.413 45.541 45.100 0.047 0.000 0.642 125 G HN 0.547 nan 8.290 nan 0.000 0.536 126 Q N 0.032 119.852 119.800 0.034 0.000 2.299 126 Q HA 0.458 4.799 4.340 0.002 0.000 0.246 126 Q C 0.631 176.652 176.000 0.036 0.000 0.935 126 Q CA -0.317 55.502 55.803 0.027 0.000 0.887 126 Q CB 0.425 29.174 28.738 0.018 0.000 1.223 126 Q HN 0.322 nan 8.270 nan 0.000 0.439 127 N N 0.590 119.306 118.700 0.028 0.000 2.725 127 N HA -0.114 4.627 4.740 0.002 0.000 0.251 127 N C -2.465 173.073 175.510 0.046 0.000 1.031 127 N CA 0.377 53.445 53.050 0.030 0.000 0.720 127 N CB -1.455 37.050 38.487 0.030 0.000 0.930 127 N HN 0.517 nan 8.380 nan 0.000 0.543 128 P HA 0.085 nan 4.420 nan 0.000 0.266 128 P C -1.941 175.358 177.300 -0.003 0.000 1.193 128 P CA -0.386 62.730 63.100 0.026 0.000 0.770 128 P CB 0.054 31.754 31.700 -0.000 0.000 0.836 129 P HA 0.118 nan 4.420 nan 0.000 0.274 129 P C 0.435 177.691 177.300 -0.073 0.000 1.246 129 P CA -0.328 62.733 63.100 -0.066 0.000 0.795 129 P CB 0.663 32.271 31.700 -0.154 0.000 1.006 130 A N 1.856 124.645 122.820 -0.052 0.000 1.897 130 A HA -0.069 4.252 4.320 0.002 0.000 0.215 130 A C 1.881 179.430 177.584 -0.059 0.000 1.181 130 A CA 1.178 53.187 52.037 -0.045 0.000 0.620 130 A CB -0.358 18.624 19.000 -0.030 0.000 0.821 130 A HN 0.576 nan 8.150 nan 0.000 0.443 131 R N -1.012 119.445 120.500 -0.071 0.000 2.444 131 R HA 0.214 4.555 4.340 0.002 0.000 0.111 131 R C -0.310 175.922 176.300 -0.114 0.000 1.456 131 R CA -0.166 55.889 56.100 -0.075 0.000 1.242 131 R CB -0.143 30.128 30.300 -0.048 0.000 1.059 131 R HN 0.447 nan 8.270 nan 0.000 0.422 132 E N 2.987 123.133 120.200 -0.091 0.000 2.374 132 E HA 0.066 4.417 4.350 0.002 0.000 0.260 132 E C -0.674 175.851 176.600 -0.125 0.000 1.101 132 E CA -0.166 56.169 56.400 -0.108 0.000 0.907 132 E CB 0.393 30.070 29.700 -0.039 0.000 1.014 132 E HN 0.303 nan 8.360 nan 0.000 0.427 133 H N 1.274 120.336 119.070 -0.013 0.000 3.064 133 H HA 0.032 4.589 4.556 0.001 0.000 0.329 133 H C 0.117 175.434 175.328 -0.019 0.000 1.020 133 H CA 0.380 56.420 56.048 -0.014 0.000 1.402 133 H CB 0.240 29.994 29.762 -0.013 0.000 1.379 133 H HN 0.296 nan 8.280 nan 0.000 0.594 134 L N 3.265 124.546 121.223 0.097 0.000 2.290 134 L HA 0.211 4.552 4.340 0.002 0.000 0.284 134 L C 0.617 177.509 176.870 0.036 0.000 1.078 134 L CA 0.141 55.007 54.840 0.044 0.000 0.815 134 L CB 0.555 42.629 42.059 0.025 0.000 1.162 134 L HN 0.468 nan 8.230 nan 0.000 0.435 135 Q N 3.902 123.710 119.800 0.013 0.000 2.275 135 Q HA 0.368 4.709 4.340 0.002 0.000 0.266 135 Q C -0.917 175.072 176.000 -0.018 0.000 1.002 135 Q CA -0.889 54.909 55.803 -0.009 0.000 0.761 135 Q CB 1.638 30.362 28.738 -0.022 0.000 1.255 135 Q HN 0.481 nan 8.270 nan 0.000 0.446 136 M N 3.974 123.563 119.600 -0.019 0.000 2.245 136 M HA 0.139 4.620 4.480 0.002 0.000 0.330 136 M C -1.694 174.591 176.300 -0.025 0.000 1.098 136 M CA -2.008 53.281 55.300 -0.019 0.000 1.172 136 M CB -0.363 32.228 32.600 -0.016 0.000 1.467 136 M HN 0.441 nan 8.290 nan 0.000 0.454 137 P HA -0.208 nan 4.420 nan 0.000 0.216 137 P C 1.238 178.524 177.300 -0.024 0.000 1.150 137 P CA 1.498 64.584 63.100 -0.023 0.000 0.843 137 P CB -0.009 31.682 31.700 -0.015 0.000 0.787 138 E N 0.051 120.238 120.200 -0.021 0.000 2.110 138 E HA -0.254 4.097 4.350 0.002 0.000 0.193 138 E C 1.922 178.502 176.600 -0.033 0.000 0.988 138 E CA 1.221 57.607 56.400 -0.022 0.000 0.804 138 E CB -0.387 29.302 29.700 -0.018 0.000 0.745 138 E HN 0.293 nan 8.360 nan 0.000 0.458 139 Q N -0.273 119.503 119.800 -0.040 0.000 2.119 139 Q HA -0.150 4.190 4.340 0.002 0.000 0.201 139 Q C 2.249 178.207 176.000 -0.070 0.000 0.972 139 Q CA 1.343 57.113 55.803 -0.056 0.000 0.847 139 Q CB -0.111 28.594 28.738 -0.054 0.000 0.903 139 Q HN 0.047 nan 8.270 nan 0.000 0.433 140 R N 1.526 121.989 120.500 -0.063 0.000 2.115 140 R HA -0.093 4.248 4.340 0.002 0.000 0.226 140 R C 1.446 177.708 176.300 -0.063 0.000 1.100 140 R CA 1.369 57.421 56.100 -0.079 0.000 0.980 140 R CB -0.094 30.160 30.300 -0.076 0.000 0.875 140 R HN 0.214 nan 8.270 nan 0.000 0.445 141 E N 0.341 120.518 120.200 -0.039 0.000 2.160 141 E HA -0.155 4.196 4.350 0.002 0.000 0.195 141 E C 1.385 177.975 176.600 -0.015 0.000 0.991 141 E CA 1.379 57.770 56.400 -0.015 0.000 0.810 141 E CB 0.100 29.794 29.700 -0.009 0.000 0.742 141 E HN 0.305 nan 8.360 nan 0.000 0.466 142 K N 0.064 120.436 120.400 -0.047 0.000 2.360 142 K HA -0.122 4.199 4.320 0.002 0.000 0.201 142 K C 1.736 178.293 176.600 -0.072 0.000 1.046 142 K CA 0.760 57.006 56.287 -0.068 0.000 0.945 142 K CB 0.007 32.436 32.500 -0.119 0.000 0.750 142 K HN 0.277 nan 8.250 nan 0.000 0.464 143 L N 0.707 121.897 121.223 -0.055 0.000 2.509 143 L HA 0.043 4.384 4.340 0.002 0.000 0.222 143 L C 0.174 177.145 176.870 0.167 0.000 1.123 143 L CA -0.044 54.788 54.840 -0.013 0.000 0.856 143 L CB -0.226 41.776 42.059 -0.095 0.000 0.985 143 L HN -0.020 nan 8.230 nan 0.000 0.456 144 D N 1.183 121.670 120.400 0.145 0.000 2.458 144 D HA 0.239 4.880 4.640 0.002 0.000 0.243 144 D C 1.262 177.614 176.300 0.086 0.000 1.146 144 D CA 1.390 55.495 54.000 0.174 0.000 0.877 144 D CB 1.256 42.124 40.800 0.113 0.000 1.176 144 D HN 0.265 nan 8.370 nan 0.000 0.461 145 G N 1.543 110.354 108.800 0.018 0.000 2.225 145 G HA2 -0.279 3.682 3.960 0.002 0.000 0.254 145 G HA3 -0.279 3.682 3.960 0.002 0.000 0.254 145 G C 0.895 175.798 174.900 0.005 0.000 0.988 145 G CA 0.484 45.584 45.100 -0.000 0.000 0.625 145 G HN 0.489 nan 8.290 nan 0.000 0.527 146 L N -1.300 119.938 121.223 0.025 0.000 2.624 146 L HA 0.276 4.617 4.340 0.002 0.000 0.222 146 L C 2.243 179.118 176.870 0.009 0.000 1.046 146 L CA 0.754 55.613 54.840 0.032 0.000 0.872 146 L CB -0.424 41.660 42.059 0.041 0.000 1.190 146 L HN 0.339 nan 8.230 nan 0.000 0.487 147 Y N 0.383 120.647 120.300 -0.061 0.000 2.544 147 Y HA 0.169 4.720 4.550 0.001 0.000 0.286 147 Y C 1.633 177.520 175.900 -0.022 0.000 1.141 147 Y CA 0.191 58.253 58.100 -0.063 0.000 1.299 147 Y CB -0.472 37.936 38.460 -0.087 0.000 1.030 147 Y HN 0.040 nan 8.280 nan 0.000 0.543 148 E N 0.473 120.278 120.200 -0.658 0.000 2.511 148 E HA 0.003 4.354 4.350 0.002 0.000 0.196 148 E C 0.536 177.012 176.600 -0.206 0.000 1.066 148 E CA 0.190 56.279 56.400 -0.518 0.000 0.871 148 E CB -0.313 29.103 29.700 -0.473 0.000 0.863 148 E HN 0.458 nan 8.360 nan 0.000 0.520 149 C N 1.368 120.598 119.300 -0.117 0.000 2.634 149 C HA 0.078 4.539 4.460 0.002 0.000 0.418 149 C C 1.634 176.603 174.990 -0.034 0.000 1.373 149 C CA -0.424 58.563 59.018 -0.052 0.000 1.756 149 C CB -0.770 26.963 27.740 -0.012 0.000 2.589 149 C HN 0.613 nan 8.230 nan 0.000 0.602 150 I N 4.065 124.620 120.570 -0.026 0.000 3.928 150 I HA 0.286 4.457 4.170 0.002 0.000 0.335 150 I C 0.644 176.769 176.117 0.014 0.000 1.325 150 I CA -0.089 61.205 61.300 -0.011 0.000 1.107 150 I CB -0.378 37.610 38.000 -0.019 0.000 1.014 150 I HN 0.770 nan 8.210 nan 0.000 0.400 151 L N 1.213 122.459 121.223 0.038 0.000 3.717 151 L HA -0.265 4.076 4.340 0.002 0.000 0.414 151 L C 1.645 178.570 176.870 0.093 0.000 1.228 151 L CA 0.327 55.261 54.840 0.156 0.000 0.918 151 L CB -2.246 39.887 42.059 0.122 0.000 1.865 151 L HN 0.819 nan 8.230 nan 0.000 0.922 152 C N -2.256 117.017 119.300 -0.046 0.000 2.514 152 C HA 0.609 5.070 4.460 0.002 0.000 0.271 152 C C 2.131 176.890 174.990 -0.385 0.000 1.399 152 C CA 0.334 59.263 59.018 -0.149 0.000 1.765 152 C CB 0.083 27.763 27.740 -0.100 0.000 1.893 152 C HN 1.520 nan 8.230 nan 0.000 0.531 153 A N -1.005 121.450 122.820 -0.610 0.000 2.979 153 A HA -0.286 4.035 4.320 0.002 0.000 0.260 153 A C 1.440 178.743 177.584 -0.469 0.000 1.282 153 A CA 1.088 52.503 52.037 -1.037 0.000 0.971 153 A CB -2.673 15.342 19.000 -1.641 0.000 1.124 153 A HN 0.829 nan 8.150 nan 0.000 0.826 154 C N -0.723 118.417 119.300 -0.267 0.000 2.413 154 C HA -0.233 4.228 4.460 0.002 0.000 0.277 154 C C 2.968 177.882 174.990 -0.127 0.000 1.265 154 C CA 1.652 60.576 59.018 -0.157 0.000 1.752 154 C CB -1.860 25.817 27.740 -0.105 0.000 1.998 154 C HN 1.203 nan 8.230 nan 0.000 0.489 155 C N -0.272 118.951 119.300 -0.129 0.000 2.541 155 C HA -0.020 4.441 4.460 0.002 0.000 0.282 155 C C 2.856 177.757 174.990 -0.147 0.000 1.263 155 C CA 1.259 60.214 59.018 -0.104 0.000 1.709 155 C CB -1.506 26.190 27.740 -0.074 0.000 2.097 155 C HN 0.518 nan 8.230 nan 0.000 0.480 156 S N 1.853 117.422 115.700 -0.217 0.000 2.374 156 S HA -0.189 4.282 4.470 0.002 0.000 0.227 156 S C 1.965 176.400 174.600 -0.275 0.000 1.037 156 S CA 2.404 60.332 58.200 -0.453 0.000 1.024 156 S CB -1.026 61.703 63.200 -0.785 0.000 0.861 156 S HN 0.930 nan 8.310 nan 0.000 0.456 157 T N -0.009 114.480 114.554 -0.108 0.000 3.160 157 T HA 0.072 4.423 4.350 0.002 0.000 0.257 157 T C 1.404 176.305 174.700 0.335 0.000 1.147 157 T CA 0.912 63.142 62.100 0.217 0.000 1.064 157 T CB -0.259 68.668 68.868 0.098 0.000 0.949 157 T HN 0.414 nan 8.240 nan 0.000 0.526 158 S N -0.687 115.056 115.700 0.072 0.000 2.540 158 S HA 0.234 4.705 4.470 0.002 0.000 0.218 158 S C 0.640 175.031 174.600 -0.350 0.000 0.977 158 S CA -0.631 57.593 58.200 0.039 0.000 0.918 158 S CB -0.708 62.493 63.200 0.001 0.000 0.806 158 S HN 0.581 nan 8.310 nan 0.000 0.496 159 C N 3.233 122.223 119.300 -0.518 0.000 2.265 159 C HA 0.644 5.105 4.460 0.002 0.000 0.332 159 C C -1.443 172.827 174.990 -1.199 0.000 1.248 159 C CA -1.944 56.722 59.018 -0.587 0.000 1.727 159 C CB 0.835 28.484 27.740 -0.152 0.000 2.348 159 C HN 0.292 nan 8.230 nan 0.000 0.519 160 P HA -0.094 nan 4.420 nan 0.000 0.216 160 P C 1.775 178.528 177.300 -0.911 0.000 1.150 160 P CA 1.527 63.847 63.100 -1.301 0.000 0.837 160 P CB 0.133 31.533 31.700 -0.500 0.000 0.786 161 S N -1.431 114.037 115.700 -0.386 0.000 2.400 161 S HA -0.171 4.300 4.470 0.002 0.000 0.232 161 S C 1.596 176.223 174.600 0.044 0.000 1.025 161 S CA 1.026 59.125 58.200 -0.169 0.000 0.993 161 S CB -1.078 61.840 63.200 -0.470 0.000 0.808 161 S HN 0.134 nan 8.310 nan 0.000 0.478 162 F N 1.102 121.035 119.950 -0.028 0.000 2.206 162 F HA -0.018 4.510 4.527 0.002 0.000 0.298 162 F C 1.703 177.546 175.800 0.072 0.000 1.090 162 F CA 0.863 58.961 58.000 0.163 0.000 1.323 162 F CB -0.245 38.819 39.000 0.107 0.000 1.028 162 F HN 0.211 nan 8.300 nan 0.000 0.492 163 W N 0.077 121.218 121.300 -0.264 0.000 2.335 163 W HA -0.210 4.451 4.660 0.001 0.000 0.311 163 W C 2.224 178.571 176.519 -0.286 0.000 1.213 163 W CA 1.038 58.094 57.345 -0.481 0.000 1.274 163 W CB -1.910 26.970 29.460 -0.966 0.000 1.148 163 W HN 0.205 nan 8.180 nan 0.000 0.498 164 W N -0.637 120.820 121.300 0.261 0.000 2.584 164 W HA -0.033 4.629 4.660 0.002 0.000 0.264 164 W C 0.733 177.311 176.519 0.098 0.000 1.264 164 W CA 0.315 57.756 57.345 0.159 0.000 1.306 164 W CB -0.460 29.089 29.460 0.149 0.000 1.110 164 W HN -0.248 nan 8.180 nan 0.000 0.606 165 N N -0.191 118.652 118.700 0.237 0.000 2.651 165 N HA 0.074 4.815 4.740 0.002 0.000 0.277 165 N C -2.217 173.298 175.510 0.009 0.000 1.787 165 N CA -0.651 52.490 53.050 0.153 0.000 0.818 165 N CB 0.735 39.386 38.487 0.273 0.000 1.316 165 N HN -0.092 nan 8.380 nan 0.000 0.503 166 P HA -0.102 nan 4.420 nan 0.000 0.225 166 P C 0.520 177.694 177.300 -0.211 0.000 1.148 166 P CA 1.294 64.035 63.100 -0.599 0.000 0.779 166 P CB 0.320 31.626 31.700 -0.657 0.000 0.780 167 D N -0.930 119.420 120.400 -0.084 0.000 2.360 167 D HA -0.003 4.638 4.640 0.002 0.000 0.210 167 D C 1.376 177.673 176.300 -0.007 0.000 1.047 167 D CA 0.446 54.429 54.000 -0.029 0.000 0.854 167 D CB -0.064 40.715 40.800 -0.035 0.000 0.936 167 D HN 0.223 nan 8.370 nan 0.000 0.514 168 K N -0.884 119.531 120.400 0.024 0.000 2.424 168 K HA 0.117 4.438 4.320 0.002 0.000 0.200 168 K C 0.159 176.927 176.600 0.280 0.000 1.279 168 K CA -0.511 55.810 56.287 0.056 0.000 0.918 168 K CB 0.497 32.869 32.500 -0.213 0.000 1.287 168 K HN -0.023 nan 8.250 nan 0.000 0.502 169 F N 3.333 123.393 119.950 0.183 0.000 2.504 169 F HA 0.042 4.570 4.527 0.002 0.000 0.369 169 F C 1.241 177.171 175.800 0.217 0.000 1.082 169 F CA -0.902 57.230 58.000 0.220 0.000 1.216 169 F CB 0.420 39.559 39.000 0.231 0.000 1.108 169 F HN -0.088 nan 8.300 nan 0.000 0.554 170 I N 4.409 124.806 120.570 -0.287 0.000 2.286 170 I HA -0.009 4.162 4.170 0.002 0.000 0.248 170 I C 1.455 177.234 176.117 -0.564 0.000 1.115 170 I CA 1.563 62.668 61.300 -0.325 0.000 1.392 170 I CB -1.935 35.929 38.000 -0.227 0.000 1.065 170 I HN 0.788 nan 8.210 nan 0.000 0.418 171 G N 0.850 108.761 108.800 -1.481 0.000 2.690 171 G HA2 -0.128 3.833 3.960 0.002 0.000 0.686 171 G HA3 -0.128 3.833 3.960 0.002 0.000 0.686 171 G C -1.913 172.645 174.900 -0.570 0.000 1.277 171 G CA -0.237 44.245 45.100 -1.030 0.000 0.799 171 G HN 0.017 nan 8.290 nan 0.000 0.613 172 P HA -0.088 nan 4.420 nan 0.000 0.215 172 P C 2.119 179.347 177.300 -0.119 0.000 1.157 172 P CA 2.832 65.848 63.100 -0.139 0.000 0.868 172 P CB -0.116 31.541 31.700 -0.072 0.000 0.788 173 A N 0.405 123.159 122.820 -0.110 0.000 1.877 173 A HA -0.062 4.259 4.320 0.002 0.000 0.216 173 A C 2.654 180.187 177.584 -0.085 0.000 1.186 173 A CA 2.180 54.189 52.037 -0.045 0.000 0.620 173 A CB -1.977 17.083 19.000 0.100 0.000 0.822 173 A HN 0.287 nan 8.150 nan 0.000 0.443 174 G N -0.290 108.400 108.800 -0.184 0.000 2.442 174 G HA2 -0.165 3.796 3.960 0.002 0.000 0.219 174 G HA3 -0.165 3.796 3.960 0.002 0.000 0.219 174 G C 1.520 176.395 174.900 -0.043 0.000 1.141 174 G CA 1.092 46.138 45.100 -0.091 0.000 0.763 174 G HN 0.438 nan 8.290 nan 0.000 0.554 175 L N -0.427 120.738 121.223 -0.097 0.000 2.240 175 L HA 0.136 4.477 4.340 0.002 0.000 0.211 175 L C 2.617 179.508 176.870 0.034 0.000 1.106 175 L CA 0.082 54.893 54.840 -0.047 0.000 0.793 175 L CB -0.239 41.766 42.059 -0.090 0.000 0.927 175 L HN 0.210 nan 8.230 nan 0.000 0.446 176 L N 0.108 121.350 121.223 0.032 0.000 2.046 176 L HA -0.160 4.181 4.340 0.002 0.000 0.208 176 L C 2.671 179.613 176.870 0.120 0.000 1.077 176 L CA 1.783 56.673 54.840 0.084 0.000 0.747 176 L CB -0.368 41.719 42.059 0.047 0.000 0.896 176 L HN 0.159 nan 8.230 nan 0.000 0.432 177 A N -0.512 122.384 122.820 0.127 0.000 1.898 177 A HA -0.107 4.214 4.320 0.002 0.000 0.216 177 A C 2.446 180.152 177.584 0.203 0.000 1.181 177 A CA 1.605 53.756 52.037 0.190 0.000 0.620 177 A CB -1.114 18.108 19.000 0.370 0.000 0.819 177 A HN 0.561 nan 8.150 nan 0.000 0.442 178 A N -1.398 121.511 122.820 0.148 0.000 1.883 178 A HA -0.162 4.159 4.320 0.002 0.000 0.217 178 A C 2.168 179.855 177.584 0.172 0.000 1.186 178 A CA 1.799 53.919 52.037 0.139 0.000 0.624 178 A CB -0.843 18.195 19.000 0.063 0.000 0.822 178 A HN 0.703 nan 8.150 nan 0.000 0.444 179 Y N 1.093 121.408 120.300 0.024 0.000 2.242 179 Y HA -0.213 4.338 4.550 0.001 0.000 0.291 179 Y C 2.450 178.333 175.900 -0.029 0.000 1.137 179 Y CA 1.952 60.056 58.100 0.007 0.000 1.181 179 Y CB -0.467 38.002 38.460 0.014 0.000 0.989 179 Y HN 0.434 nan 8.280 nan 0.000 0.527 180 R N -0.354 120.073 120.500 -0.121 0.000 2.103 180 R HA -0.223 4.118 4.340 0.002 0.000 0.242 180 R C 1.548 177.542 176.300 -0.511 0.000 1.142 180 R CA 2.464 58.357 56.100 -0.344 0.000 0.960 180 R CB -1.351 28.747 30.300 -0.336 0.000 0.858 180 R HN 0.314 nan 8.270 nan 0.000 0.439 181 F N 0.128 120.003 119.950 -0.125 0.000 2.335 181 F HA 0.184 4.712 4.527 0.002 0.000 0.296 181 F C 1.989 177.700 175.800 -0.150 0.000 1.091 181 F CA 0.534 58.455 58.000 -0.132 0.000 1.399 181 F CB -0.286 38.634 39.000 -0.133 0.000 1.067 181 F HN -0.082 nan 8.300 nan 0.000 0.520 182 L N 0.179 121.401 121.223 -0.001 0.000 2.043 182 L HA -0.218 4.123 4.340 0.002 0.000 0.212 182 L C 1.905 178.683 176.870 -0.155 0.000 1.075 182 L CA 1.394 56.208 54.840 -0.044 0.000 0.752 182 L CB -0.652 41.433 42.059 0.043 0.000 0.891 182 L HN 0.215 nan 8.230 nan 0.000 0.432 183 I N -4.320 116.031 120.570 -0.365 0.000 3.883 183 I HA 0.155 4.326 4.170 0.002 0.000 0.326 183 I C 0.546 176.512 176.117 -0.250 0.000 1.283 183 I CA -0.355 60.739 61.300 -0.343 0.000 1.161 183 I CB -0.618 37.070 38.000 -0.520 0.000 1.012 183 I HN -0.057 nan 8.210 nan 0.000 0.421 184 D N 2.085 122.353 120.400 -0.219 0.000 2.382 184 D HA -0.005 4.636 4.640 0.002 0.000 0.259 184 D C 1.417 177.646 176.300 -0.119 0.000 1.224 184 D CA 0.658 54.556 54.000 -0.170 0.000 0.894 184 D CB 1.208 41.914 40.800 -0.156 0.000 1.127 184 D HN 0.389 nan 8.370 nan 0.000 0.487 185 S N 3.751 119.383 115.700 -0.114 0.000 2.537 185 S HA -0.119 4.352 4.470 0.002 0.000 0.240 185 S C 1.391 175.925 174.600 -0.111 0.000 0.981 185 S CA 0.519 58.663 58.200 -0.094 0.000 0.948 185 S CB 0.035 63.189 63.200 -0.077 0.000 0.759 185 S HN 0.520 nan 8.310 nan 0.000 0.531 186 R N 0.843 121.256 120.500 -0.145 0.000 2.280 186 R HA 0.264 4.605 4.340 0.002 0.000 0.195 186 R C 0.167 176.352 176.300 -0.192 0.000 0.935 186 R CA 0.226 56.170 56.100 -0.261 0.000 1.033 186 R CB 0.017 30.108 30.300 -0.349 0.000 0.964 186 R HN 0.423 nan 8.270 nan 0.000 0.489 187 D N 1.296 121.644 120.400 -0.086 0.000 2.295 187 D HA -0.003 4.638 4.640 0.002 0.000 0.248 187 D C 0.524 176.801 176.300 -0.039 0.000 1.154 187 D CA 0.266 54.248 54.000 -0.030 0.000 0.857 187 D CB 1.501 42.331 40.800 0.050 0.000 1.117 187 D HN 0.110 nan 8.370 nan 0.000 0.468 188 T N 0.513 115.046 114.554 -0.035 0.000 3.069 188 T HA 0.109 4.460 4.350 0.002 0.000 0.252 188 T C 0.564 175.255 174.700 -0.014 0.000 1.053 188 T CA -0.199 61.885 62.100 -0.026 0.000 0.964 188 T CB 0.309 69.164 68.868 -0.023 0.000 1.005 188 T HN 0.218 nan 8.240 nan 0.000 0.532 189 E N 1.314 121.506 120.200 -0.013 0.000 2.496 189 E HA 0.201 4.552 4.350 0.002 0.000 0.202 189 E C 1.199 177.794 176.600 -0.009 0.000 1.021 189 E CA -0.082 56.310 56.400 -0.012 0.000 1.015 189 E CB 0.043 29.732 29.700 -0.019 0.000 1.102 189 E HN 0.452 nan 8.360 nan 0.000 0.452 190 T N 1.354 115.906 114.554 -0.004 0.000 2.624 190 T HA -0.186 4.165 4.350 0.002 0.000 0.268 190 T C 1.167 175.874 174.700 0.012 0.000 1.041 190 T CA 1.731 63.834 62.100 0.005 0.000 1.159 190 T CB -0.030 68.841 68.868 0.004 0.000 0.863 190 T HN 0.177 nan 8.240 nan 0.000 0.434 191 D N 0.771 121.178 120.400 0.011 0.000 2.104 191 D HA -0.043 4.598 4.640 0.002 0.000 0.194 191 D C 2.494 178.802 176.300 0.014 0.000 0.994 191 D CA 0.956 54.965 54.000 0.016 0.000 0.830 191 D CB -0.575 40.234 40.800 0.014 0.000 0.959 191 D HN 0.233 nan 8.370 nan 0.000 0.452 192 S N 0.145 115.848 115.700 0.006 0.000 2.370 192 S HA -0.147 4.324 4.470 0.002 0.000 0.226 192 S C 1.911 176.510 174.600 -0.002 0.000 1.033 192 S CA 0.968 59.169 58.200 0.002 0.000 1.011 192 S CB 0.030 63.226 63.200 -0.006 0.000 0.852 192 S HN 0.262 nan 8.310 nan 0.000 0.457 193 R N 0.473 120.968 120.500 -0.008 0.000 2.075 193 R HA 0.043 4.384 4.340 0.002 0.000 0.232 193 R C 2.268 178.572 176.300 0.008 0.000 1.126 193 R CA 1.064 57.155 56.100 -0.015 0.000 0.963 193 R CB -0.490 29.799 30.300 -0.018 0.000 0.858 193 R HN 0.357 nan 8.270 nan 0.000 0.435 194 L N 0.798 122.035 121.223 0.023 0.000 2.046 194 L HA -0.184 4.157 4.340 0.002 0.000 0.208 194 L C 1.699 178.596 176.870 0.045 0.000 1.077 194 L CA 1.089 55.952 54.840 0.039 0.000 0.747 194 L CB -0.468 41.620 42.059 0.048 0.000 0.896 194 L HN 0.106 nan 8.230 nan 0.000 0.432 195 D N 0.314 120.735 120.400 0.036 0.000 2.190 195 D HA -0.155 4.486 4.640 0.002 0.000 0.200 195 D C 2.039 178.364 176.300 0.042 0.000 0.992 195 D CA 1.500 55.524 54.000 0.040 0.000 0.854 195 D CB -0.277 40.541 40.800 0.030 0.000 0.936 195 D HN 0.384 nan 8.370 nan 0.000 0.462 196 G N -0.577 108.241 108.800 0.030 0.000 2.920 196 G HA2 0.062 4.023 3.960 0.002 0.000 0.208 196 G HA3 0.062 4.023 3.960 0.002 0.000 0.208 196 G C 1.135 176.062 174.900 0.044 0.000 1.159 196 G CA -0.096 45.022 45.100 0.029 0.000 0.784 196 G HN 0.254 nan 8.290 nan 0.000 0.535 197 L N 0.173 121.428 121.223 0.054 0.000 2.959 197 L HA 0.243 4.584 4.340 0.002 0.000 0.259 197 L C 1.705 178.643 176.870 0.113 0.000 1.185 197 L CA -0.062 54.814 54.840 0.060 0.000 0.998 197 L CB 0.907 42.978 42.059 0.021 0.000 1.337 197 L HN 0.010 nan 8.230 nan 0.000 0.555 198 S N -0.632 115.151 115.700 0.139 0.000 2.575 198 S HA 0.004 4.475 4.470 0.002 0.000 0.215 198 S C 0.661 175.389 174.600 0.212 0.000 0.966 198 S CA -0.220 58.099 58.200 0.198 0.000 0.911 198 S CB -0.273 63.007 63.200 0.132 0.000 0.780 198 S HN 0.511 nan 8.310 nan 0.000 0.514 199 D N 1.280 121.799 120.400 0.198 0.000 2.393 199 D HA 0.218 4.859 4.640 0.002 0.000 0.246 199 D C 1.243 177.685 176.300 0.237 0.000 1.275 199 D CA -0.002 54.118 54.000 0.199 0.000 0.979 199 D CB 0.861 41.792 40.800 0.218 0.000 1.101 199 D HN 0.046 nan 8.370 nan 0.000 0.505 200 A N -0.437 122.479 122.820 0.161 0.000 2.067 200 A HA -0.059 4.262 4.320 0.002 0.000 0.219 200 A C 1.706 179.225 177.584 -0.108 0.000 1.158 200 A CA 0.883 52.897 52.037 -0.038 0.000 0.661 200 A CB -0.635 18.216 19.000 -0.248 0.000 0.801 200 A HN 0.528 nan 8.150 nan 0.000 0.452 201 F N -1.124 118.938 119.950 0.186 0.000 2.514 201 F HA 0.054 4.582 4.527 0.001 0.000 0.281 201 F C 2.625 178.589 175.800 0.273 0.000 1.060 201 F CA 0.832 58.953 58.000 0.201 0.000 1.397 201 F CB -0.365 38.738 39.000 0.173 0.000 1.129 201 F HN 0.047 nan 8.300 nan 0.000 0.620 202 S N 0.344 116.274 115.700 0.384 0.000 2.372 202 S HA -0.166 4.305 4.470 0.002 0.000 0.227 202 S C 1.944 176.692 174.600 0.247 0.000 1.044 202 S CA 1.913 60.271 58.200 0.262 0.000 1.050 202 S CB -0.472 62.813 63.200 0.143 0.000 0.901 202 S HN 0.154 nan 8.310 nan 0.000 0.447 203 V N -1.004 118.988 119.914 0.130 0.000 3.013 203 V HA 0.232 4.353 4.120 0.002 0.000 0.238 203 V C 1.290 177.311 176.094 -0.121 0.000 1.161 203 V CA 0.488 62.756 62.300 -0.052 0.000 1.170 203 V CB -0.456 31.121 31.823 -0.410 0.000 0.917 203 V HN 0.353 nan 8.190 nan 0.000 0.478 204 F N 0.525 120.491 119.950 0.026 0.000 2.748 204 F HA 0.133 4.662 4.527 0.002 0.000 0.299 204 F C 2.201 177.798 175.800 -0.338 0.000 1.154 204 F CA 0.436 58.356 58.000 -0.133 0.000 1.446 204 F CB -0.177 38.752 39.000 -0.118 0.000 1.112 204 F HN -0.035 nan 8.300 nan 0.000 0.584 205 R N -0.466 119.893 120.500 -0.235 0.000 2.339 205 R HA -0.019 4.322 4.340 0.002 0.000 0.199 205 R C 0.405 176.097 176.300 -1.012 0.000 1.018 205 R CA 0.103 55.835 56.100 -0.613 0.000 1.036 205 R CB -1.051 28.889 30.300 -0.601 0.000 0.899 205 R HN 0.223 nan 8.270 nan 0.000 0.473 206 C N 2.026 120.909 119.300 -0.696 0.000 2.566 206 C HA 0.147 4.608 4.460 0.002 0.000 0.393 206 C C 1.149 175.849 174.990 -0.484 0.000 1.309 206 C CA -0.439 58.310 59.018 -0.449 0.000 1.801 206 C CB -0.406 27.294 27.740 -0.066 0.000 2.493 206 C HN 0.440 nan 8.230 nan 0.000 0.575 207 H N 3.104 122.107 119.070 -0.112 0.000 2.581 207 H HA 0.171 4.728 4.556 0.002 0.000 0.275 207 H C 1.171 176.470 175.328 -0.048 0.000 1.126 207 H CA 0.461 56.469 56.048 -0.066 0.000 1.097 207 H CB 0.238 29.960 29.762 -0.066 0.000 1.626 207 H HN 0.889 nan 8.280 nan 0.000 0.565 208 S N 0.676 116.385 115.700 0.015 0.000 3.698 208 S HA -0.159 4.312 4.470 0.002 0.000 0.338 208 S C 1.571 176.176 174.600 0.008 0.000 1.089 208 S CA 0.434 58.635 58.200 0.001 0.000 0.991 208 S CB -1.856 61.343 63.200 -0.001 0.000 0.909 208 S HN 0.457 nan 8.310 nan 0.000 0.485 209 I N 0.114 120.689 120.570 0.008 0.000 2.361 209 I HA -0.162 4.009 4.170 0.002 0.000 0.251 209 I C 1.895 177.999 176.117 -0.023 0.000 1.133 209 I CA 1.618 62.912 61.300 -0.009 0.000 1.413 209 I CB -0.215 37.764 38.000 -0.035 0.000 1.073 209 I HN 0.532 nan 8.210 nan 0.000 0.424 210 M N -0.689 118.894 119.600 -0.028 0.000 2.899 210 M HA -0.273 4.208 4.480 0.002 0.000 0.195 210 M C 0.822 177.101 176.300 -0.035 0.000 0.603 210 M CA 0.221 55.503 55.300 -0.029 0.000 0.712 210 M CB -1.565 31.022 32.600 -0.022 0.000 2.569 210 M HN 0.317 nan 8.290 nan 0.000 0.406 211 N N 0.596 119.265 118.700 -0.051 0.000 2.188 211 N HA -0.091 4.650 4.740 0.002 0.000 0.184 211 N C 1.650 177.129 175.510 -0.052 0.000 1.018 211 N CA 2.019 55.036 53.050 -0.056 0.000 0.858 211 N CB -0.240 38.188 38.487 -0.097 0.000 0.989 211 N HN 0.860 nan 8.380 nan 0.000 0.426 212 C N -0.073 119.193 119.300 -0.057 0.000 2.388 212 C HA -0.079 4.382 4.460 0.002 0.000 0.277 212 C C 2.700 177.665 174.990 -0.041 0.000 1.210 212 C CA 0.691 59.678 59.018 -0.052 0.000 1.743 212 C CB -1.385 26.327 27.740 -0.046 0.000 2.047 212 C HN 0.180 nan 8.230 nan 0.000 0.458 213 V N 3.272 123.165 119.914 -0.034 0.000 2.332 213 V HA -0.197 3.924 4.120 0.002 0.000 0.248 213 V C 2.963 179.042 176.094 -0.026 0.000 1.055 213 V CA 2.614 64.896 62.300 -0.029 0.000 1.038 213 V CB -1.577 30.230 31.823 -0.026 0.000 0.651 213 V HN 0.833 nan 8.190 nan 0.000 0.450 214 S N 1.257 116.943 115.700 -0.024 0.000 2.442 214 S HA -0.113 4.358 4.470 0.002 0.000 0.236 214 S C 1.787 176.376 174.600 -0.020 0.000 1.007 214 S CA 1.451 59.639 58.200 -0.019 0.000 0.965 214 S CB -0.412 62.780 63.200 -0.014 0.000 0.773 214 S HN 0.753 nan 8.310 nan 0.000 0.504 215 V N -1.862 118.037 119.914 -0.026 0.000 3.621 215 V HA 0.354 4.475 4.120 0.002 0.000 0.263 215 V C 1.234 177.307 176.094 -0.035 0.000 1.272 215 V CA -0.348 61.936 62.300 -0.028 0.000 1.080 215 V CB -1.145 30.661 31.823 -0.029 0.000 0.816 215 V HN 0.584 nan 8.190 nan 0.000 0.451 216 C N 5.371 124.649 119.300 -0.036 0.000 2.601 216 C HA 0.274 4.735 4.460 0.002 0.000 0.405 216 C C 0.416 175.385 174.990 -0.036 0.000 1.441 216 C CA -0.235 58.759 59.018 -0.039 0.000 1.555 216 C CB 0.333 28.051 27.740 -0.036 0.000 2.450 216 C HN 0.589 nan 8.230 nan 0.000 0.614 217 P HA -0.077 nan 4.420 nan 0.000 0.226 217 P C 0.711 177.989 177.300 -0.036 0.000 1.153 217 P CA 1.393 64.471 63.100 -0.036 0.000 0.777 217 P CB 0.021 31.698 31.700 -0.039 0.000 0.794 218 K N -0.866 119.508 120.400 -0.042 0.000 2.387 218 K HA 0.243 4.564 4.320 0.002 0.000 0.198 218 K C 1.379 177.952 176.600 -0.045 0.000 1.022 218 K CA 0.394 56.652 56.287 -0.049 0.000 1.128 218 K CB -0.628 31.833 32.500 -0.066 0.000 0.853 218 K HN 0.217 nan 8.250 nan 0.000 0.523 219 G N 1.896 110.675 108.800 -0.036 0.000 2.179 219 G HA2 -0.275 3.686 3.960 0.002 0.000 0.257 219 G HA3 -0.275 3.686 3.960 0.002 0.000 0.257 219 G C 0.184 175.067 174.900 -0.028 0.000 1.010 219 G CA 0.258 45.340 45.100 -0.029 0.000 0.736 219 G HN 0.236 nan 8.290 nan 0.000 0.513 220 L N -0.641 120.563 121.223 -0.032 0.000 2.475 220 L HA 0.479 4.820 4.340 0.002 0.000 0.253 220 L C 0.733 177.593 176.870 -0.017 0.000 1.198 220 L CA -0.770 54.056 54.840 -0.025 0.000 0.814 220 L CB 0.562 42.603 42.059 -0.030 0.000 1.134 220 L HN 0.143 nan 8.230 nan 0.000 0.478 221 N N 0.246 118.943 118.700 -0.006 0.000 2.716 221 N HA 0.263 5.004 4.740 0.002 0.000 0.253 221 N C -2.256 173.245 175.510 -0.015 0.000 1.170 221 N CA -1.690 51.353 53.050 -0.012 0.000 0.807 221 N CB 1.467 39.950 38.487 -0.007 0.000 1.183 221 N HN 0.140 nan 8.380 nan 0.000 0.524 222 P HA -0.041 nan 4.420 nan 0.000 0.217 222 P C 1.122 178.391 177.300 -0.051 0.000 1.150 222 P CA 1.282 64.366 63.100 -0.027 0.000 0.832 222 P CB 0.380 32.063 31.700 -0.029 0.000 0.787 223 T N -0.359 114.164 114.554 -0.051 0.000 2.653 223 T HA -0.239 4.112 4.350 0.002 0.000 0.268 223 T C 1.883 176.510 174.700 -0.122 0.000 1.035 223 T CA 1.475 63.533 62.100 -0.070 0.000 1.154 223 T CB -0.547 68.286 68.868 -0.058 0.000 0.862 223 T HN 0.157 nan 8.240 nan 0.000 0.441 224 R N 0.956 121.383 120.500 -0.121 0.000 2.075 224 R HA -0.017 4.324 4.340 0.002 0.000 0.232 224 R C 2.686 178.816 176.300 -0.283 0.000 1.126 224 R CA 1.371 57.350 56.100 -0.201 0.000 0.963 224 R CB -0.510 29.726 30.300 -0.107 0.000 0.858 224 R HN 0.397 nan 8.270 nan 0.000 0.435 225 A N 1.097 123.818 122.820 -0.165 0.000 1.940 225 A HA -0.158 4.163 4.320 0.002 0.000 0.219 225 A C 2.143 179.497 177.584 -0.384 0.000 1.176 225 A CA 1.421 53.284 52.037 -0.289 0.000 0.631 225 A CB -0.467 18.505 19.000 -0.046 0.000 0.814 225 A HN 0.372 nan 8.150 nan 0.000 0.446 226 I N -0.499 119.935 120.570 -0.228 0.000 2.315 226 I HA -0.159 4.012 4.170 0.002 0.000 0.248 226 I C 2.683 178.654 176.117 -0.244 0.000 1.117 226 I CA 0.925 62.108 61.300 -0.195 0.000 1.404 226 I CB -0.530 37.402 38.000 -0.114 0.000 1.071 226 I HN 0.395 nan 8.210 nan 0.000 0.419 227 G N 0.251 108.881 108.800 -0.282 0.000 2.476 227 G HA2 -0.265 3.696 3.960 0.002 0.000 0.218 227 G HA3 -0.265 3.696 3.960 0.002 0.000 0.218 227 G C 1.522 176.234 174.900 -0.313 0.000 1.164 227 G CA 0.822 45.743 45.100 -0.298 0.000 0.768 227 G HN 0.370 nan 8.290 nan 0.000 0.560 228 H N 0.412 119.288 119.070 -0.324 0.000 2.389 228 H HA 0.049 4.606 4.556 0.001 0.000 0.299 228 H C 2.744 177.931 175.328 -0.236 0.000 1.081 228 H CA 1.027 56.875 56.048 -0.333 0.000 1.345 228 H CB -0.162 29.205 29.762 -0.657 0.000 1.393 228 H HN 0.360 nan 8.280 nan 0.000 0.520 229 I N 0.994 121.458 120.570 -0.177 0.000 2.179 229 I HA -0.271 3.900 4.170 0.002 0.000 0.242 229 I C 2.420 178.493 176.117 -0.073 0.000 1.088 229 I CA 1.275 62.538 61.300 -0.061 0.000 1.357 229 I CB -0.208 37.741 38.000 -0.085 0.000 1.051 229 I HN 0.126 nan 8.210 nan 0.000 0.409 230 K N 0.503 120.815 120.400 -0.146 0.000 2.074 230 K HA -0.166 4.155 4.320 0.002 0.000 0.209 230 K C 2.320 178.944 176.600 0.039 0.000 1.048 230 K CA 1.802 58.032 56.287 -0.095 0.000 0.926 230 K CB -0.255 32.194 32.500 -0.085 0.000 0.713 230 K HN 0.195 nan 8.250 nan 0.000 0.444 231 S N 1.098 116.811 115.700 0.022 0.000 2.368 231 S HA -0.116 4.355 4.470 0.002 0.000 0.225 231 S C 1.926 176.571 174.600 0.074 0.000 1.030 231 S CA 1.409 59.644 58.200 0.057 0.000 0.999 231 S CB -0.131 63.109 63.200 0.067 0.000 0.844 231 S HN 0.249 nan 8.310 nan 0.000 0.459 232 M N 0.704 120.351 119.600 0.079 0.000 2.229 232 M HA -0.033 4.448 4.480 0.002 0.000 0.264 232 M C 1.881 178.229 176.300 0.080 0.000 1.063 232 M CA 1.174 56.525 55.300 0.085 0.000 1.114 232 M CB -0.560 32.102 32.600 0.105 0.000 1.387 232 M HN 0.231 nan 8.290 nan 0.000 0.420 233 L N -0.125 121.151 121.223 0.088 0.000 2.056 233 L HA -0.191 4.150 4.340 0.002 0.000 0.207 233 L C 2.370 179.317 176.870 0.129 0.000 1.078 233 L CA 0.969 55.883 54.840 0.123 0.000 0.749 233 L CB -0.612 41.556 42.059 0.181 0.000 0.901 233 L HN 0.338 nan 8.230 nan 0.000 0.433 234 L N -0.681 120.619 121.223 0.128 0.000 2.017 234 L HA -0.236 4.105 4.340 0.002 0.000 0.208 234 L C 2.666 179.574 176.870 0.064 0.000 1.073 234 L CA 1.284 56.178 54.840 0.091 0.000 0.745 234 L CB -0.594 41.514 42.059 0.081 0.000 0.894 234 L HN 0.314 nan 8.230 nan 0.000 0.432 235 Q N 0.583 120.420 119.800 0.062 0.000 2.181 235 Q HA -0.243 4.098 4.340 0.002 0.000 0.205 235 Q C 2.169 178.196 176.000 0.045 0.000 0.980 235 Q CA 1.780 57.613 55.803 0.049 0.000 0.862 235 Q CB -0.112 28.656 28.738 0.051 0.000 0.905 235 Q HN 0.310 nan 8.270 nan 0.000 0.429 236 R N -1.324 119.207 120.500 0.052 0.000 2.189 236 R HA 0.172 4.513 4.340 0.002 0.000 0.203 236 R C 0.668 176.994 176.300 0.043 0.000 1.012 236 R CA 1.238 57.365 56.100 0.045 0.000 1.015 236 R CB 0.246 30.576 30.300 0.050 0.000 0.938 236 R HN 0.290 nan 8.270 nan 0.000 0.472 237 N N -0.806 117.923 118.700 0.050 0.000 2.159 237 N HA 0.240 4.981 4.740 0.002 0.000 0.217 237 N C -0.813 174.715 175.510 0.029 0.000 1.223 237 N CA -0.174 52.902 53.050 0.042 0.000 0.896 237 N CB 1.611 40.132 38.487 0.056 0.000 1.064 237 N HN 0.126 nan 8.380 nan 0.000 0.518 238 A N 0.000 122.837 122.820 0.029 0.000 2.254 238 A HA 0.000 4.321 4.320 0.002 0.000 0.244 238 A CA 0.000 52.047 52.037 0.016 0.000 0.836 238 A CB 0.000 19.011 19.000 0.018 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486