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 1mg2_1_E DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE AAAVTQQFVI DGEAGRVIGM IDGGFLPNPV VADDGSFIAH ASTVFSRIAR DATA SEQUENCE GERTDYVEVF DPVTLLPTAD IELPDAPRFL VGTYPWMTSL TPDGKTLLFY DATA SEQUENCE QFSPAPAVGV VDLEGKAFKR MLDVPDcYHI FPTAPDTFFM HcRDGSLAKV DATA SEQUENCE AFGTEGTPEI THTEVFHPED EFLINHPAYS QKAGRLVWPT YTGKIHQIDL DATA SEQUENCE SSGDAKFLPA VEALTEAERA DGWRPGGWQQ VAYHRALDRI YLLVDQRDEW DATA SEQUENCE RHKTASRFVV VLDAKTGERL AKFEMGHEID SINVSQDEKP LLYALSTGDK DATA SEQUENCE TLYIHDAESG EELRSVNQLG HGPQVITTAD MG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.595 176.600 -0.008 0.000 1.382 5 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 5 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 6 A N 1.141 123.953 122.820 -0.014 0.000 2.515 6 A HA 0.649 4.934 4.320 -0.060 0.000 0.298 6 A C -1.331 176.239 177.584 -0.024 0.000 1.059 6 A CA -0.683 51.345 52.037 -0.015 0.000 0.698 6 A CB 1.953 20.947 19.000 -0.011 0.000 1.289 6 A HN 0.537 nan 8.150 nan 0.000 0.404 7 E N 1.052 121.239 120.200 -0.021 0.000 2.187 7 E HA 0.485 4.800 4.350 -0.060 0.000 0.268 7 E C -0.160 176.423 176.600 -0.028 0.000 0.896 7 E CA -0.623 55.760 56.400 -0.028 0.000 0.766 7 E CB 1.961 31.648 29.700 -0.021 0.000 1.142 7 E HN 0.812 nan 8.360 nan 0.000 0.408 8 T N -0.305 114.224 114.554 -0.040 0.000 2.856 8 T HA -0.042 4.272 4.350 -0.060 0.000 0.306 8 T C 1.030 175.714 174.700 -0.027 0.000 1.062 8 T CA -0.370 61.707 62.100 -0.038 0.000 1.083 8 T CB 1.214 70.044 68.868 -0.064 0.000 0.984 8 T HN 0.575 nan 8.240 nan 0.000 0.542 9 Q N 0.447 120.236 119.800 -0.018 0.000 2.561 9 Q HA -0.015 4.289 4.340 -0.060 0.000 0.217 9 Q C 1.681 177.668 176.000 -0.021 0.000 0.980 9 Q CA 1.000 56.794 55.803 -0.016 0.000 0.927 9 Q CB -0.516 28.215 28.738 -0.010 0.000 0.980 9 Q HN 0.895 nan 8.270 nan 0.000 0.525 10 A N -1.158 121.645 122.820 -0.028 0.000 2.287 10 A HA 0.076 4.360 4.320 -0.060 0.000 0.214 10 A C 1.628 179.193 177.584 -0.031 0.000 1.228 10 A CA -0.144 51.876 52.037 -0.030 0.000 0.939 10 A CB 0.180 19.159 19.000 -0.035 0.000 0.992 10 A HN 0.329 nan 8.150 nan 0.000 0.502 11 Q N 0.190 119.970 119.800 -0.035 0.000 2.049 11 Q HA -0.153 4.151 4.340 -0.060 0.000 0.198 11 Q C 1.674 177.659 176.000 -0.025 0.000 0.971 11 Q CA 1.623 57.406 55.803 -0.034 0.000 0.833 11 Q CB -0.050 28.664 28.738 -0.040 0.000 0.896 11 Q HN 0.764 nan 8.270 nan 0.000 0.434 12 E N -0.513 119.674 120.200 -0.022 0.000 2.085 12 E HA -0.187 4.128 4.350 -0.060 0.000 0.194 12 E C 1.974 178.565 176.600 -0.016 0.000 0.994 12 E CA 1.644 58.034 56.400 -0.017 0.000 0.801 12 E CB -0.036 29.655 29.700 -0.015 0.000 0.743 12 E HN 0.305 nan 8.360 nan 0.000 0.453 13 T N 1.318 115.862 114.554 -0.017 0.000 2.635 13 T HA -0.235 4.079 4.350 -0.060 0.000 0.267 13 T C 1.873 176.564 174.700 -0.015 0.000 1.040 13 T CA 1.650 63.741 62.100 -0.015 0.000 1.156 13 T CB -0.265 68.593 68.868 -0.017 0.000 0.863 13 T HN 0.243 nan 8.240 nan 0.000 0.430 14 Q N 0.211 120.001 119.800 -0.017 0.000 2.119 14 Q HA 0.018 4.322 4.340 -0.060 0.000 0.201 14 Q C 2.775 178.767 176.000 -0.014 0.000 0.972 14 Q CA 1.240 57.033 55.803 -0.016 0.000 0.847 14 Q CB -0.439 28.288 28.738 -0.019 0.000 0.903 14 Q HN 0.591 nan 8.270 nan 0.000 0.433 15 G N 0.896 109.687 108.800 -0.015 0.000 2.422 15 G HA2 -0.267 3.657 3.960 -0.060 0.000 0.218 15 G HA3 -0.267 3.657 3.960 -0.060 0.000 0.218 15 G C 1.262 176.156 174.900 -0.010 0.000 1.146 15 G CA 0.513 45.605 45.100 -0.013 0.000 0.769 15 G HN 0.282 nan 8.290 nan 0.000 0.547 16 Q N 0.134 119.927 119.800 -0.011 0.000 2.083 16 Q HA 0.151 4.456 4.340 -0.060 0.000 0.198 16 Q C 3.011 179.006 176.000 -0.008 0.000 0.969 16 Q CA 0.986 56.784 55.803 -0.009 0.000 0.838 16 Q CB -0.216 28.517 28.738 -0.009 0.000 0.900 16 Q HN 0.444 nan 8.270 nan 0.000 0.436 17 A N 1.403 124.218 122.820 -0.009 0.000 1.883 17 A HA -0.183 4.101 4.320 -0.060 0.000 0.217 17 A C 2.323 179.902 177.584 -0.007 0.000 1.186 17 A CA 1.774 53.806 52.037 -0.008 0.000 0.624 17 A CB -0.922 18.072 19.000 -0.009 0.000 0.822 17 A HN 0.398 nan 8.150 nan 0.000 0.444 18 A N -0.293 122.522 122.820 -0.008 0.000 1.902 18 A HA 0.170 4.454 4.320 -0.060 0.000 0.217 18 A C 2.513 180.094 177.584 -0.006 0.000 1.181 18 A CA 2.127 54.160 52.037 -0.007 0.000 0.623 18 A CB -1.021 17.974 19.000 -0.008 0.000 0.818 18 A HN 1.073 nan 8.150 nan 0.000 0.443 19 A N -0.450 122.366 122.820 -0.006 0.000 1.877 19 A HA -0.154 4.130 4.320 -0.060 0.000 0.216 19 A C 2.201 179.782 177.584 -0.005 0.000 1.186 19 A CA 2.044 54.078 52.037 -0.006 0.000 0.620 19 A CB -0.443 18.553 19.000 -0.006 0.000 0.822 19 A HN 0.414 nan 8.150 nan 0.000 0.443 20 R N -0.206 120.291 120.500 -0.005 0.000 2.073 20 R HA -0.050 4.254 4.340 -0.060 0.000 0.234 20 R C 2.323 178.620 176.300 -0.004 0.000 1.134 20 R CA 1.782 57.879 56.100 -0.005 0.000 0.952 20 R CB -0.780 29.517 30.300 -0.005 0.000 0.850 20 R HN 0.480 nan 8.270 nan 0.000 0.433 21 A N -0.110 122.708 122.820 -0.004 0.000 1.873 21 A HA -0.048 4.237 4.320 -0.060 0.000 0.215 21 A C 2.315 179.897 177.584 -0.003 0.000 1.186 21 A CA 1.758 53.793 52.037 -0.004 0.000 0.616 21 A CB -1.066 17.931 19.000 -0.004 0.000 0.823 21 A HN 0.419 nan 8.150 nan 0.000 0.442 22 A N -0.116 122.702 122.820 -0.004 0.000 1.902 22 A HA 0.142 4.426 4.320 -0.060 0.000 0.217 22 A C 2.499 180.082 177.584 -0.003 0.000 1.181 22 A CA 2.151 54.187 52.037 -0.003 0.000 0.623 22 A CB -1.042 17.956 19.000 -0.003 0.000 0.818 22 A HN 1.103 nan 8.150 nan 0.000 0.443 23 A N -0.192 122.626 122.820 -0.003 0.000 1.940 23 A HA 0.126 4.410 4.320 -0.060 0.000 0.219 23 A C 2.470 180.052 177.584 -0.002 0.000 1.176 23 A CA 2.142 54.177 52.037 -0.003 0.000 0.631 23 A CB -0.911 18.088 19.000 -0.003 0.000 0.814 23 A HN 1.053 nan 8.150 nan 0.000 0.446 24 A N -0.189 122.630 122.820 -0.003 0.000 1.898 24 A HA -0.127 4.157 4.320 -0.060 0.000 0.216 24 A C 1.767 179.350 177.584 -0.002 0.000 1.181 24 A CA 1.742 53.777 52.037 -0.002 0.000 0.620 24 A CB -0.487 18.512 19.000 -0.002 0.000 0.819 24 A HN 0.436 nan 8.150 nan 0.000 0.442 25 D N -0.165 120.234 120.400 -0.002 0.000 2.144 25 D HA -0.113 4.491 4.640 -0.060 0.000 0.199 25 D C 1.912 178.211 176.300 -0.001 0.000 0.984 25 D CA 0.711 54.710 54.000 -0.002 0.000 0.834 25 D CB -0.302 40.497 40.800 -0.002 0.000 0.955 25 D HN 0.397 nan 8.370 nan 0.000 0.465 26 L N 0.610 121.832 121.223 -0.002 0.000 1.994 26 L HA -0.172 4.132 4.340 -0.060 0.000 0.208 26 L C 2.291 179.160 176.870 -0.001 0.000 1.071 26 L CA 1.428 56.267 54.840 -0.001 0.000 0.745 26 L CB -0.354 41.704 42.059 -0.002 0.000 0.892 26 L HN -0.022 nan 8.230 nan 0.000 0.431 27 A N -0.175 122.645 122.820 -0.001 0.000 1.948 27 A HA -0.231 4.053 4.320 -0.060 0.000 0.220 27 A C 2.149 179.732 177.584 -0.001 0.000 1.177 27 A CA 1.905 53.942 52.037 -0.001 0.000 0.636 27 A CB -0.762 18.237 19.000 -0.001 0.000 0.815 27 A HN 0.564 nan 8.150 nan 0.000 0.449 28 A N -1.995 120.824 122.820 -0.001 0.000 2.251 28 A HA 0.422 4.706 4.320 -0.060 0.000 0.209 28 A C 1.791 179.375 177.584 -0.001 0.000 1.187 28 A CA 1.125 53.161 52.037 -0.001 0.000 0.823 28 A CB -1.024 17.975 19.000 -0.001 0.000 0.846 28 A HN 1.948 nan 8.150 nan 0.000 0.486 29 G N -1.069 107.731 108.800 -0.001 0.000 2.155 29 G HA2 -0.245 3.680 3.960 -0.060 0.000 0.257 29 G HA3 -0.245 3.680 3.960 -0.060 0.000 0.257 29 G C -0.012 174.888 174.900 -0.001 0.000 0.983 29 G CA 0.259 45.359 45.100 -0.001 0.000 0.676 29 G HN 0.483 nan 8.290 nan 0.000 0.528 30 Q N 1.519 121.319 119.800 -0.001 0.000 2.307 30 Q HA 0.290 4.594 4.340 -0.060 0.000 0.261 30 Q C 0.063 176.062 176.000 -0.001 0.000 1.051 30 Q CA 0.033 55.835 55.803 -0.001 0.000 0.911 30 Q CB 0.710 29.448 28.738 -0.001 0.000 1.227 30 Q HN 0.429 nan 8.270 nan 0.000 0.418 31 D N 1.826 122.226 120.400 -0.000 0.000 2.399 31 D HA 0.044 4.648 4.640 -0.060 0.000 0.241 31 D C -0.412 175.888 176.300 -0.000 0.000 1.133 31 D CA 0.072 54.071 54.000 -0.000 0.000 0.890 31 D CB 0.713 41.513 40.800 -0.000 0.000 1.201 31 D HN 0.207 nan 8.370 nan 0.000 0.432 32 D N 1.663 122.062 120.400 -0.001 0.000 2.348 32 D HA 0.117 4.721 4.640 -0.060 0.000 0.253 32 D C -0.017 176.283 176.300 -0.000 0.000 1.161 32 D CA 0.300 54.300 54.000 -0.001 0.000 0.876 32 D CB 0.571 41.370 40.800 -0.001 0.000 1.160 32 D HN 0.261 nan 8.370 nan 0.000 0.459 33 E N 2.523 122.722 120.200 -0.000 0.000 2.675 33 E HA 0.251 4.566 4.350 -0.060 0.000 0.236 33 E C -2.215 174.385 176.600 0.000 0.000 1.059 33 E CA -1.546 54.854 56.400 0.000 0.000 0.775 33 E CB 1.094 30.794 29.700 0.000 0.000 1.356 33 E HN 0.159 nan 8.360 nan 0.000 0.403 34 P HA -0.052 nan 4.420 nan 0.000 0.264 34 P C -0.446 176.854 177.300 0.000 0.000 1.183 34 P CA 0.410 63.510 63.100 -0.000 0.000 0.763 34 P CB 0.505 32.205 31.700 -0.000 0.000 0.807 35 R N 1.361 121.861 120.500 0.000 0.000 2.766 35 R HA 0.604 4.908 4.340 -0.060 0.000 0.270 35 R C -1.147 175.154 176.300 0.001 0.000 1.035 35 R CA -1.063 55.038 56.100 0.001 0.000 0.911 35 R CB 0.923 31.224 30.300 0.002 0.000 1.243 35 R HN 0.185 nan 8.270 nan 0.000 0.460 36 I N 2.237 122.808 120.570 0.002 0.000 2.325 36 I HA 0.152 4.286 4.170 -0.060 0.000 0.291 36 I C -0.187 175.932 176.117 0.003 0.000 1.019 36 I CA -0.927 60.374 61.300 0.002 0.000 1.302 36 I CB 1.034 39.037 38.000 0.005 0.000 1.401 36 I HN 0.316 nan 8.210 nan 0.000 0.485 37 L N 7.074 128.297 121.223 0.000 0.000 2.466 37 L HA 0.263 4.568 4.340 -0.060 0.000 0.257 37 L C 0.438 177.309 176.870 0.002 0.000 1.189 37 L CA 0.230 55.070 54.840 0.000 0.000 0.813 37 L CB 0.210 42.267 42.059 -0.004 0.000 1.118 37 L HN 0.539 nan 8.230 nan 0.000 0.471 38 E N 0.238 120.440 120.200 0.004 0.000 2.221 38 E HA 0.645 4.959 4.350 -0.060 0.000 0.268 38 E C -0.894 175.707 176.600 0.002 0.000 0.933 38 E CA -1.063 55.342 56.400 0.007 0.000 0.809 38 E CB 1.748 31.455 29.700 0.013 0.000 1.190 38 E HN 0.677 nan 8.360 nan 0.000 0.406 39 A N 2.981 125.802 122.820 0.002 0.000 2.332 39 A HA 0.422 4.706 4.320 -0.060 0.000 0.258 39 A C -2.076 175.506 177.584 -0.003 0.000 1.087 39 A CA -1.129 50.903 52.037 -0.008 0.000 0.802 39 A CB -0.216 18.776 19.000 -0.015 0.000 1.042 39 A HN 0.372 nan 8.150 nan 0.000 0.489 40 P HA 0.265 nan 4.420 nan 0.000 0.271 40 P C -0.157 177.144 177.300 0.002 0.000 1.233 40 P CA 0.029 63.126 63.100 -0.005 0.000 0.789 40 P CB 0.431 32.124 31.700 -0.011 0.000 0.951 41 A N 3.067 125.892 122.820 0.009 0.000 2.546 41 A HA 0.250 4.534 4.320 -0.060 0.000 0.243 41 A C -1.657 175.937 177.584 0.017 0.000 1.063 41 A CA -0.863 51.186 52.037 0.019 0.000 0.757 41 A CB -1.414 17.599 19.000 0.021 0.000 0.991 41 A HN 0.438 nan 8.150 nan 0.000 0.503 42 P HA 0.190 nan 4.420 nan 0.000 0.265 42 P C -1.000 176.318 177.300 0.030 0.000 1.193 42 P CA 0.226 63.345 63.100 0.033 0.000 0.765 42 P CB 0.820 32.561 31.700 0.068 0.000 0.823 43 D N 0.842 121.258 120.400 0.026 0.000 2.744 43 D HA 0.400 5.004 4.640 -0.060 0.000 0.304 43 D C 0.984 177.308 176.300 0.041 0.000 1.179 43 D CA -0.864 53.154 54.000 0.030 0.000 1.024 43 D CB -0.012 40.802 40.800 0.023 0.000 1.453 43 D HN 0.162 nan 8.370 nan 0.000 0.529 44 A N -0.614 122.233 122.820 0.044 0.000 1.978 44 A HA -0.155 4.129 4.320 -0.060 0.000 0.220 44 A C 1.747 179.382 177.584 0.084 0.000 1.170 44 A CA 1.156 53.227 52.037 0.058 0.000 0.636 44 A CB -0.552 18.478 19.000 0.050 0.000 0.810 44 A HN 0.358 nan 8.150 nan 0.000 0.448 45 R N -0.663 119.882 120.500 0.074 0.000 2.310 45 R HA 0.102 4.406 4.340 -0.060 0.000 0.202 45 R C 0.670 177.023 176.300 0.089 0.000 0.933 45 R CA 0.015 56.180 56.100 0.109 0.000 1.054 45 R CB -0.622 29.723 30.300 0.074 0.000 0.985 45 R HN 0.573 nan 8.270 nan 0.000 0.489 46 R N 0.948 121.463 120.500 0.024 0.000 2.389 46 R HA 0.212 4.516 4.340 -0.060 0.000 0.295 46 R C -0.807 175.415 176.300 -0.131 0.000 1.075 46 R CA 0.023 56.072 56.100 -0.085 0.000 1.005 46 R CB 0.816 31.055 30.300 -0.101 0.000 0.987 46 R HN -0.138 nan 8.270 nan 0.000 0.452 47 V N 6.047 125.788 119.914 -0.288 0.000 2.789 47 V HA 0.478 4.562 4.120 -0.060 0.000 0.311 47 V C -1.678 174.181 176.094 -0.391 0.000 1.073 47 V CA -0.710 61.380 62.300 -0.351 0.000 0.921 47 V CB 1.697 33.060 31.823 -0.767 0.000 1.009 47 V HN 0.768 nan 8.190 nan 0.000 0.426 48 Y N 4.101 124.301 120.300 -0.167 0.000 2.360 48 Y HA 0.697 5.211 4.550 -0.060 0.000 0.337 48 Y C 0.061 175.912 175.900 -0.081 0.000 1.039 48 Y CA -0.793 57.250 58.100 -0.094 0.000 1.109 48 Y CB 2.131 40.550 38.460 -0.069 0.000 1.201 48 Y HN 0.379 nan 8.280 nan 0.000 0.458 49 V N 3.921 123.906 119.914 0.118 0.000 2.376 49 V HA 0.318 4.402 4.120 -0.060 0.000 0.287 49 V C -0.841 175.357 176.094 0.174 0.000 1.015 49 V CA -1.078 61.275 62.300 0.089 0.000 0.834 49 V CB 1.206 33.027 31.823 -0.003 0.000 1.001 49 V HN 0.734 nan 8.190 nan 0.000 0.428 50 N N 2.762 121.535 118.700 0.122 0.000 2.479 50 N HA 0.412 5.116 4.740 -0.060 0.000 0.285 50 N C -0.781 174.778 175.510 0.081 0.000 1.075 50 N CA -0.420 52.696 53.050 0.109 0.000 0.967 50 N CB 1.292 39.824 38.487 0.074 0.000 1.137 50 N HN 0.695 nan 8.380 nan 0.000 0.472 51 D N 2.341 122.797 120.400 0.094 0.000 2.472 51 D HA 0.342 4.946 4.640 -0.060 0.000 0.234 51 D C -2.114 174.180 176.300 -0.011 0.000 1.088 51 D CA -2.258 51.766 54.000 0.041 0.000 0.882 51 D CB 1.274 42.156 40.800 0.138 0.000 1.037 51 D HN 0.253 nan 8.370 nan 0.000 0.520 52 P HA 0.047 nan 4.420 nan 0.000 0.231 52 P C 0.161 177.409 177.300 -0.087 0.000 1.158 52 P CA 0.778 63.817 63.100 -0.101 0.000 0.763 52 P CB 0.042 31.646 31.700 -0.160 0.000 0.805 53 A N -0.307 122.448 122.820 -0.107 0.000 2.640 53 A HA -0.257 4.027 4.320 -0.060 0.000 0.300 53 A C 0.282 177.846 177.584 -0.034 0.000 1.499 53 A CA 0.982 52.996 52.037 -0.038 0.000 0.759 53 A CB -2.809 16.272 19.000 0.135 0.000 1.048 53 A HN 0.494 nan 8.150 nan 0.000 0.450 54 H N -3.029 116.024 119.070 -0.028 0.000 2.741 54 H HA -0.161 4.359 4.556 -0.060 0.000 0.305 54 H C 1.259 176.581 175.328 -0.010 0.000 1.169 54 H CA 1.885 57.904 56.048 -0.047 0.000 1.144 54 H CB -2.025 27.715 29.762 -0.037 0.000 1.397 54 H HN 2.406 nan 8.280 nan 0.000 0.409 55 A N -2.372 120.480 122.820 0.055 0.000 2.996 55 A HA -0.044 4.240 4.320 -0.060 0.000 0.257 55 A C 1.181 178.938 177.584 0.289 0.000 1.394 55 A CA 1.307 53.420 52.037 0.128 0.000 0.820 55 A CB -1.700 17.386 19.000 0.144 0.000 1.054 55 A HN 1.632 nan 8.150 nan 0.000 0.619 56 A N -0.716 122.218 122.820 0.190 0.000 2.346 56 A HA 0.759 5.043 4.320 -0.060 0.000 0.252 56 A C 1.678 179.413 177.584 0.251 0.000 1.089 56 A CA 0.646 52.776 52.037 0.156 0.000 0.797 56 A CB -0.018 19.031 19.000 0.081 0.000 1.047 56 A HN 2.004 nan 8.150 nan 0.000 0.494 57 A N 0.279 123.170 122.820 0.119 0.000 2.019 57 A HA 0.277 4.562 4.320 -0.060 0.000 0.219 57 A C 1.012 178.711 177.584 0.192 0.000 1.164 57 A CA 1.835 53.936 52.037 0.107 0.000 0.644 57 A CB -1.014 17.972 19.000 -0.024 0.000 0.805 57 A HN 1.955 nan 8.150 nan 0.000 0.449 58 V N -3.307 116.694 119.914 0.144 0.000 2.823 58 V HA 0.822 4.906 4.120 -0.060 0.000 0.312 58 V C -0.484 175.679 176.094 0.114 0.000 1.072 58 V CA -0.026 62.351 62.300 0.127 0.000 0.937 58 V CB 1.477 33.358 31.823 0.096 0.000 1.013 58 V HN 0.541 nan 8.190 nan 0.000 0.430 59 T N 1.197 115.803 114.554 0.087 0.000 2.838 59 T HA 0.798 5.112 4.350 -0.060 0.000 0.292 59 T C -0.877 173.834 174.700 0.017 0.000 1.113 59 T CA -0.808 61.329 62.100 0.062 0.000 1.008 59 T CB 2.226 71.116 68.868 0.036 0.000 1.259 59 T HN 0.897 nan 8.240 nan 0.000 0.520 60 Q N -0.137 119.654 119.800 -0.016 0.000 2.421 60 Q HA 0.529 4.833 4.340 -0.060 0.000 0.280 60 Q C -1.516 174.395 176.000 -0.149 0.000 1.085 60 Q CA -0.864 54.844 55.803 -0.158 0.000 0.807 60 Q CB 3.057 31.598 28.738 -0.327 0.000 1.405 60 Q HN 0.754 nan 8.270 nan 0.000 0.419 61 Q N 1.578 121.225 119.800 -0.256 0.000 2.353 61 Q HA 0.536 4.840 4.340 -0.060 0.000 0.268 61 Q C -1.694 174.144 176.000 -0.270 0.000 1.045 61 Q CA -0.537 55.207 55.803 -0.099 0.000 0.811 61 Q CB 1.146 29.866 28.738 -0.031 0.000 1.305 61 Q HN 0.507 nan 8.270 nan 0.000 0.447 62 F N 2.101 122.024 119.950 -0.044 0.000 2.444 62 F HA 0.400 4.893 4.527 -0.056 0.000 0.342 62 F C -0.266 175.457 175.800 -0.129 0.000 1.121 62 F CA -0.821 57.127 58.000 -0.087 0.000 0.997 62 F CB 1.768 40.705 39.000 -0.104 0.000 1.130 62 F HN 0.210 nan 8.300 nan 0.000 0.454 63 V N 5.441 125.331 119.914 -0.039 0.000 2.406 63 V HA 0.395 4.479 4.120 -0.060 0.000 0.272 63 V C 0.127 176.100 176.094 -0.203 0.000 1.043 63 V CA -0.483 61.657 62.300 -0.267 0.000 0.915 63 V CB 0.832 32.497 31.823 -0.263 0.000 0.988 63 V HN 0.564 nan 8.190 nan 0.000 0.466 64 I N 3.379 123.783 120.570 -0.277 0.000 2.569 64 I HA 0.394 4.528 4.170 -0.060 0.000 0.296 64 I C -0.592 175.422 176.117 -0.172 0.000 1.028 64 I CA -0.627 60.566 61.300 -0.179 0.000 1.082 64 I CB 2.342 40.249 38.000 -0.155 0.000 1.264 64 I HN 0.498 nan 8.210 nan 0.000 0.429 65 D N 4.225 124.566 120.400 -0.100 0.000 2.411 65 D HA 0.201 4.805 4.640 -0.060 0.000 0.225 65 D C 1.111 177.403 176.300 -0.012 0.000 1.156 65 D CA -0.235 53.730 54.000 -0.058 0.000 0.874 65 D CB 1.554 42.329 40.800 -0.042 0.000 1.034 65 D HN 0.694 nan 8.370 nan 0.000 0.502 66 G N 3.460 112.283 108.800 0.039 0.000 2.448 66 G HA2 -0.291 3.633 3.960 -0.060 0.000 0.219 66 G HA3 -0.291 3.633 3.960 -0.060 0.000 0.219 66 G C 1.282 176.237 174.900 0.092 0.000 1.127 66 G CA 0.682 45.873 45.100 0.151 0.000 0.766 66 G HN 0.514 nan 8.290 nan 0.000 0.552 67 E N 1.100 121.330 120.200 0.051 0.000 2.047 67 E HA 0.051 4.365 4.350 -0.060 0.000 0.191 67 E C 2.523 179.127 176.600 0.007 0.000 0.987 67 E CA 1.574 57.987 56.400 0.022 0.000 0.799 67 E CB -0.491 29.218 29.700 0.014 0.000 0.752 67 E HN 0.270 nan 8.360 nan 0.000 0.449 68 A N -0.737 122.083 122.820 0.000 0.000 2.147 68 A HA 0.385 4.670 4.320 -0.060 0.000 0.211 68 A C 1.565 179.140 177.584 -0.015 0.000 1.160 68 A CA 0.743 52.774 52.037 -0.010 0.000 0.781 68 A CB -0.455 18.537 19.000 -0.014 0.000 0.842 68 A HN 0.519 nan 8.150 nan 0.000 0.475 69 G N -0.364 108.429 108.800 -0.011 0.000 2.298 69 G HA2 -0.248 3.676 3.960 -0.060 0.000 0.287 69 G HA3 -0.248 3.676 3.960 -0.060 0.000 0.287 69 G C 0.020 174.895 174.900 -0.042 0.000 1.075 69 G CA 0.542 45.628 45.100 -0.024 0.000 0.960 69 G HN 0.820 nan 8.290 nan 0.000 0.502 70 R N -0.564 119.912 120.500 -0.040 0.000 2.686 70 R HA 0.612 4.916 4.340 -0.060 0.000 0.286 70 R C -0.194 176.078 176.300 -0.047 0.000 0.969 70 R CA -0.822 55.253 56.100 -0.042 0.000 0.898 70 R CB 1.752 32.032 30.300 -0.033 0.000 1.183 70 R HN 0.123 nan 8.270 nan 0.000 0.456 71 V N 6.599 126.492 119.914 -0.036 0.000 2.427 71 V HA 0.136 4.220 4.120 -0.060 0.000 0.268 71 V C 1.229 177.309 176.094 -0.024 0.000 1.046 71 V CA -0.061 62.230 62.300 -0.015 0.000 0.970 71 V CB 0.965 32.812 31.823 0.039 0.000 1.001 71 V HN 0.751 nan 8.190 nan 0.000 0.476 72 I N 1.746 122.287 120.570 -0.047 0.000 4.018 72 I HA 0.721 4.855 4.170 -0.060 0.000 0.337 72 I C 0.711 176.796 176.117 -0.053 0.000 1.327 72 I CA 0.128 61.398 61.300 -0.050 0.000 1.100 72 I CB 0.454 38.417 38.000 -0.062 0.000 1.025 72 I HN 0.638 nan 8.210 nan 0.000 0.396 73 G N 1.042 109.807 108.800 -0.058 0.000 2.356 73 G HA2 0.582 4.506 3.960 -0.060 0.000 0.294 73 G HA3 0.582 4.506 3.960 -0.060 0.000 0.294 73 G C -1.631 173.204 174.900 -0.107 0.000 1.423 73 G CA -0.778 44.277 45.100 -0.075 0.000 0.806 73 G HN 0.045 nan 8.290 nan 0.000 0.527 74 M N -0.290 119.217 119.600 -0.156 0.000 2.578 74 M HA 0.613 5.057 4.480 -0.060 0.000 0.276 74 M C -1.473 174.668 176.300 -0.265 0.000 1.245 74 M CA -0.607 54.536 55.300 -0.262 0.000 0.871 74 M CB 3.115 35.510 32.600 -0.343 0.000 1.722 74 M HN 0.389 nan 8.290 nan 0.000 0.473 75 I N 1.177 121.558 120.570 -0.316 0.000 2.548 75 I HA 0.251 4.386 4.170 -0.060 0.000 0.287 75 I C -1.211 174.774 176.117 -0.219 0.000 1.103 75 I CA -0.777 60.312 61.300 -0.353 0.000 1.049 75 I CB 2.115 39.754 38.000 -0.602 0.000 1.232 75 I HN 0.545 nan 8.210 nan 0.000 0.429 76 D N 4.239 124.572 120.400 -0.112 0.000 2.357 76 D HA 0.558 5.162 4.640 -0.060 0.000 0.242 76 D C 0.215 176.602 176.300 0.146 0.000 1.153 76 D CA 0.367 54.367 54.000 -0.001 0.000 0.918 76 D CB 1.844 42.662 40.800 0.031 0.000 1.181 76 D HN 0.723 nan 8.370 nan 0.000 0.435 77 G N -1.218 107.656 108.800 0.123 0.000 2.684 77 G HA2 0.568 4.492 3.960 -0.060 0.000 0.290 77 G HA3 0.568 4.492 3.960 -0.060 0.000 0.290 77 G C -0.010 174.942 174.900 0.086 0.000 1.425 77 G CA -0.400 44.773 45.100 0.122 0.000 0.822 77 G HN 0.459 nan 8.290 nan 0.000 0.482 78 G N -0.783 108.048 108.800 0.051 0.000 2.975 78 G HA2 0.437 4.361 3.960 -0.060 0.000 0.159 78 G HA3 0.437 4.361 3.960 -0.060 0.000 0.159 78 G C -0.600 174.403 174.900 0.172 0.000 1.525 78 G CA -0.561 44.618 45.100 0.131 0.000 1.075 78 G HN 0.572 nan 8.290 nan 0.000 0.574 79 F N 0.731 120.706 119.950 0.041 0.000 2.445 79 F HA 0.402 4.892 4.527 -0.062 0.000 0.359 79 F C 0.423 176.207 175.800 -0.028 0.000 1.101 79 F CA -1.482 56.550 58.000 0.053 0.000 1.177 79 F CB 0.389 39.507 39.000 0.195 0.000 1.110 79 F HN 0.090 nan 8.300 nan 0.000 0.522 80 L N 6.418 127.416 121.223 -0.375 0.000 3.954 80 L HA -0.205 4.100 4.340 -0.060 0.000 0.462 80 L C -2.054 174.638 176.870 -0.297 0.000 1.195 80 L CA 0.027 54.603 54.840 -0.440 0.000 0.739 80 L CB -2.310 39.291 42.059 -0.764 0.000 1.599 80 L HN 0.462 nan 8.230 nan 0.000 0.838 81 P HA 0.051 nan 4.420 nan 0.000 0.272 81 P C -0.047 177.152 177.300 -0.170 0.000 1.223 81 P CA -0.116 62.830 63.100 -0.257 0.000 0.784 81 P CB 0.724 32.209 31.700 -0.358 0.000 0.923 82 N N 2.803 121.410 118.700 -0.155 0.000 2.457 82 N HA 0.287 4.991 4.740 -0.060 0.000 0.250 82 N C -2.316 173.186 175.510 -0.014 0.000 0.982 82 N CA -1.281 51.722 53.050 -0.078 0.000 0.941 82 N CB 1.530 39.977 38.487 -0.067 0.000 1.120 82 N HN 0.360 nan 8.380 nan 0.000 0.505 83 P HA 0.276 nan 4.420 nan 0.000 0.290 83 P C -0.702 176.553 177.300 -0.075 0.000 1.275 83 P CA -0.482 62.625 63.100 0.011 0.000 0.841 83 P CB 1.759 33.455 31.700 -0.008 0.000 1.042 84 V N -0.046 119.824 119.914 -0.074 0.000 3.007 84 V HA 0.738 4.822 4.120 -0.060 0.000 0.311 84 V C -0.971 175.004 176.094 -0.199 0.000 1.120 84 V CA -1.028 61.198 62.300 -0.122 0.000 0.980 84 V CB 2.094 33.902 31.823 -0.024 0.000 1.033 84 V HN 0.264 nan 8.190 nan 0.000 0.429 85 V N 2.311 122.073 119.914 -0.254 0.000 2.569 85 V HA 0.782 4.866 4.120 -0.060 0.000 0.301 85 V C 0.613 176.503 176.094 -0.340 0.000 1.044 85 V CA -0.162 61.924 62.300 -0.356 0.000 0.874 85 V CB 1.635 33.205 31.823 -0.421 0.000 1.002 85 V HN 1.495 nan 8.190 nan 0.000 0.424 86 A N 2.654 125.127 122.820 -0.578 0.000 2.524 86 A HA 0.191 4.475 4.320 -0.060 0.000 0.250 86 A C 1.095 178.522 177.584 -0.262 0.000 1.078 86 A CA -0.006 51.677 52.037 -0.589 0.000 0.761 86 A CB -0.044 18.312 19.000 -1.074 0.000 1.012 86 A HN 0.883 nan 8.150 nan 0.000 0.500 87 D N 1.481 121.799 120.400 -0.136 0.000 2.263 87 D HA -0.143 4.461 4.640 -0.060 0.000 0.208 87 D C 0.832 177.109 176.300 -0.040 0.000 0.971 87 D CA 1.780 55.747 54.000 -0.055 0.000 0.867 87 D CB 0.042 40.834 40.800 -0.014 0.000 0.929 87 D HN 0.826 nan 8.370 nan 0.000 0.492 88 D N -1.224 119.146 120.400 -0.051 0.000 2.325 88 D HA 0.127 4.731 4.640 -0.060 0.000 0.225 88 D C 1.472 177.766 176.300 -0.011 0.000 1.096 88 D CA 0.518 54.510 54.000 -0.014 0.000 0.844 88 D CB -0.277 40.530 40.800 0.012 0.000 0.925 88 D HN 0.099 nan 8.370 nan 0.000 0.513 89 G N 0.613 109.388 108.800 -0.042 0.000 2.180 89 G HA2 -0.398 3.526 3.960 -0.060 0.000 0.263 89 G HA3 -0.398 3.526 3.960 -0.060 0.000 0.263 89 G C 1.221 176.131 174.900 0.017 0.000 0.989 89 G CA 1.059 46.154 45.100 -0.008 0.000 0.692 89 G HN 0.679 nan 8.290 nan 0.000 0.526 90 S N -0.899 114.808 115.700 0.012 0.000 2.481 90 S HA 0.467 4.901 4.470 -0.060 0.000 0.231 90 S C 0.663 175.423 174.600 0.266 0.000 0.996 90 S CA 1.191 59.472 58.200 0.135 0.000 0.942 90 S CB -0.278 63.044 63.200 0.203 0.000 0.768 90 S HN 1.971 nan 8.310 nan 0.000 0.520 91 F N -0.549 119.431 119.950 0.051 0.000 2.900 91 F HA 0.709 5.201 4.527 -0.059 0.000 0.321 91 F C -1.698 174.120 175.800 0.030 0.000 1.160 91 F CA -1.967 56.064 58.000 0.052 0.000 0.890 91 F CB 0.729 39.752 39.000 0.040 0.000 1.334 91 F HN 0.107 nan 8.300 nan 0.000 0.459 92 I N -0.165 120.582 120.570 0.296 0.000 2.994 92 I HA 1.055 5.189 4.170 -0.060 0.000 0.306 92 I C -1.076 175.251 176.117 0.350 0.000 1.195 92 I CA -1.116 60.242 61.300 0.096 0.000 1.001 92 I CB 1.866 39.817 38.000 -0.081 0.000 1.244 92 I HN 1.336 nan 8.210 nan 0.000 0.437 93 A N 2.034 124.984 122.820 0.216 0.000 2.536 93 A HA 0.889 5.173 4.320 -0.060 0.000 0.293 93 A C -1.565 176.128 177.584 0.182 0.000 1.119 93 A CA -0.381 51.792 52.037 0.227 0.000 0.654 93 A CB 1.543 20.689 19.000 0.243 0.000 1.291 93 A HN 1.235 nan 8.150 nan 0.000 0.439 94 H N -1.810 117.337 119.070 0.128 0.000 3.037 94 H HA 0.756 5.275 4.556 -0.062 0.000 0.336 94 H C -0.772 174.503 175.328 -0.087 0.000 1.323 94 H CA -0.649 55.412 56.048 0.022 0.000 1.159 94 H CB 1.558 31.341 29.762 0.035 0.000 1.882 94 H HN 1.302 nan 8.280 nan 0.000 0.535 95 A N 2.071 124.842 122.820 -0.081 0.000 2.260 95 A HA 0.530 4.814 4.320 -0.060 0.000 0.314 95 A C -0.252 177.012 177.584 -0.534 0.000 1.257 95 A CA -0.186 51.664 52.037 -0.313 0.000 0.871 95 A CB 1.183 20.016 19.000 -0.278 0.000 1.166 95 A HN 0.642 nan 8.150 nan 0.000 0.522 96 S N 1.063 116.250 115.700 -0.855 0.000 2.677 96 S HA 0.877 5.311 4.470 -0.060 0.000 0.304 96 S C -0.452 173.733 174.600 -0.692 0.000 1.108 96 S CA -0.320 57.353 58.200 -0.878 0.000 0.944 96 S CB 1.688 64.226 63.200 -1.103 0.000 1.127 96 S HN 0.756 nan 8.310 nan 0.000 0.511 97 T N 1.572 115.964 114.554 -0.271 0.000 2.971 97 T HA 0.618 4.932 4.350 -0.060 0.000 0.304 97 T C -0.927 173.789 174.700 0.027 0.000 1.038 97 T CA -0.531 61.514 62.100 -0.091 0.000 1.007 97 T CB 1.182 70.035 68.868 -0.024 0.000 1.055 97 T HN 0.961 nan 8.240 nan 0.000 0.451 98 V N 0.384 120.240 119.914 -0.096 0.000 3.102 98 V HA 0.944 5.029 4.120 -0.060 0.000 0.312 98 V C -1.636 174.191 176.094 -0.445 0.000 1.135 98 V CA -1.184 61.071 62.300 -0.074 0.000 1.022 98 V CB 1.866 33.720 31.823 0.052 0.000 1.056 98 V HN 0.751 nan 8.190 nan 0.000 0.436 99 F N 0.455 120.410 119.950 0.007 0.000 2.593 99 F HA 0.615 5.111 4.527 -0.052 0.000 0.320 99 F C 1.544 177.330 175.800 -0.024 0.000 1.060 99 F CA -0.127 57.861 58.000 -0.020 0.000 0.940 99 F CB 2.526 41.495 39.000 -0.053 0.000 1.268 99 F HN 0.685 nan 8.300 nan 0.000 0.475 100 S N 0.198 115.985 115.700 0.144 0.000 2.447 100 S HA 0.037 4.471 4.470 -0.060 0.000 0.233 100 S C 0.845 175.482 174.600 0.060 0.000 1.006 100 S CA 0.731 58.971 58.200 0.067 0.000 0.957 100 S CB -0.111 63.112 63.200 0.040 0.000 0.773 100 S HN 0.491 nan 8.310 nan 0.000 0.507 101 R N 0.526 121.071 120.500 0.076 0.000 2.681 101 R HA 0.480 4.784 4.340 -0.060 0.000 0.277 101 R C -0.216 176.089 176.300 0.008 0.000 1.563 101 R CA -0.250 55.868 56.100 0.029 0.000 1.673 101 R CB -0.524 29.780 30.300 0.007 0.000 1.258 101 R HN 0.306 nan 8.270 nan 0.000 0.650 102 I N 0.054 120.643 120.570 0.032 0.000 4.856 102 I HA -0.480 3.654 4.170 -0.060 0.000 0.039 102 I C 1.163 177.246 176.117 -0.057 0.000 0.634 102 I CA 2.607 63.909 61.300 0.003 0.000 0.417 102 I CB -1.258 36.719 38.000 -0.037 0.000 0.446 102 I HN 0.459 nan 8.210 nan 0.000 0.151 103 A N 0.638 123.327 122.820 -0.218 0.000 2.545 103 A HA 0.601 4.886 4.320 -0.060 0.000 0.263 103 A C 0.762 177.939 177.584 -0.679 0.000 1.202 103 A CA 0.505 52.209 52.037 -0.556 0.000 0.959 103 A CB 0.145 18.870 19.000 -0.459 0.000 1.124 103 A HN 0.489 nan 8.150 nan 0.000 0.543 104 R N -1.240 119.059 120.500 -0.335 0.000 2.888 104 R HA 0.607 4.911 4.340 -0.060 0.000 0.264 104 R C 0.362 176.660 176.300 -0.003 0.000 1.045 104 R CA 0.353 56.333 56.100 -0.199 0.000 0.962 104 R CB 1.294 31.516 30.300 -0.130 0.000 1.210 104 R HN 1.056 nan 8.270 nan 0.000 0.479 105 G N 1.201 110.026 108.800 0.043 0.000 2.627 105 G HA2 -0.227 3.697 3.960 -0.060 0.000 0.214 105 G HA3 -0.227 3.697 3.960 -0.060 0.000 0.214 105 G C -1.022 173.979 174.900 0.169 0.000 1.331 105 G CA -0.193 44.962 45.100 0.092 0.000 0.891 105 G HN 0.763 nan 8.290 nan 0.000 0.539 106 E N 0.073 120.336 120.200 0.105 0.000 2.465 106 E HA 0.247 4.561 4.350 -0.060 0.000 0.260 106 E C 0.876 177.502 176.600 0.043 0.000 0.980 106 E CA -0.118 56.323 56.400 0.069 0.000 0.927 106 E CB 0.351 30.061 29.700 0.017 0.000 0.934 106 E HN 0.526 nan 8.360 nan 0.000 0.459 107 R N 2.769 123.253 120.500 -0.027 0.000 2.428 107 R HA 0.287 4.591 4.340 -0.060 0.000 0.294 107 R C -1.170 174.977 176.300 -0.256 0.000 1.000 107 R CA -0.222 55.688 56.100 -0.317 0.000 0.960 107 R CB 1.402 31.530 30.300 -0.285 0.000 1.076 107 R HN 0.458 nan 8.270 nan 0.000 0.475 108 T N 3.116 117.476 114.554 -0.323 0.000 2.881 108 T HA 0.232 4.546 4.350 -0.060 0.000 0.291 108 T C -1.355 173.302 174.700 -0.072 0.000 0.990 108 T CA -0.766 61.240 62.100 -0.157 0.000 0.976 108 T CB 1.510 70.305 68.868 -0.122 0.000 0.970 108 T HN 0.446 nan 8.240 nan 0.000 0.438 109 D N 2.495 122.855 120.400 -0.067 0.000 2.168 109 D HA 0.622 5.226 4.640 -0.060 0.000 0.246 109 D C -0.592 175.710 176.300 0.004 0.000 1.050 109 D CA 0.045 53.983 54.000 -0.104 0.000 0.857 109 D CB 1.115 41.785 40.800 -0.217 0.000 1.169 109 D HN 0.585 nan 8.370 nan 0.000 0.453 110 Y N -1.419 118.758 120.300 -0.206 0.000 2.689 110 Y HA 0.671 5.210 4.550 -0.020 0.000 0.333 110 Y C -1.777 174.051 175.900 -0.121 0.000 1.208 110 Y CA -1.293 56.717 58.100 -0.151 0.000 1.055 110 Y CB 0.610 39.008 38.460 -0.103 0.000 1.304 110 Y HN 0.087 nan 8.280 nan 0.000 0.455 111 V N 1.849 121.756 119.914 -0.010 0.000 2.540 111 V HA 0.470 4.554 4.120 -0.060 0.000 0.302 111 V C -0.742 175.407 176.094 0.091 0.000 1.035 111 V CA -0.696 61.593 62.300 -0.019 0.000 0.873 111 V CB 1.605 33.432 31.823 0.007 0.000 0.992 111 V HN 0.824 nan 8.190 nan 0.000 0.428 112 E N 2.604 122.866 120.200 0.103 0.000 2.238 112 E HA 0.667 4.981 4.350 -0.060 0.000 0.267 112 E C -1.535 174.852 176.600 -0.354 0.000 0.887 112 E CA -0.604 55.715 56.400 -0.133 0.000 0.769 112 E CB 2.697 32.306 29.700 -0.153 0.000 1.187 112 E HN 0.437 nan 8.360 nan 0.000 0.416 113 V N 3.600 123.221 119.914 -0.488 0.000 2.513 113 V HA 0.483 4.567 4.120 -0.060 0.000 0.299 113 V C -0.837 174.932 176.094 -0.542 0.000 1.035 113 V CA -0.643 61.449 62.300 -0.346 0.000 0.889 113 V CB 0.819 32.483 31.823 -0.266 0.000 0.988 113 V HN 0.511 nan 8.190 nan 0.000 0.440 114 F N 1.450 121.417 119.950 0.027 0.000 2.532 114 F HA 0.408 4.898 4.527 -0.061 0.000 0.321 114 F C 0.299 176.145 175.800 0.077 0.000 1.089 114 F CA -0.804 57.211 58.000 0.024 0.000 0.926 114 F CB 1.446 40.437 39.000 -0.015 0.000 1.168 114 F HN 0.473 nan 8.300 nan 0.000 0.459 115 D N 4.522 125.066 120.400 0.241 0.000 2.390 115 D HA 0.088 4.692 4.640 -0.060 0.000 0.249 115 D C -1.674 174.737 176.300 0.186 0.000 1.144 115 D CA -1.544 52.563 54.000 0.178 0.000 0.880 115 D CB 1.842 42.712 40.800 0.118 0.000 1.182 115 D HN 0.226 nan 8.370 nan 0.000 0.451 116 P HA -0.075 nan 4.420 nan 0.000 0.230 116 P C 1.164 178.524 177.300 0.099 0.000 1.158 116 P CA 0.353 63.542 63.100 0.149 0.000 0.769 116 P CB 0.659 32.446 31.700 0.146 0.000 0.807 117 V N 0.092 120.056 119.914 0.083 0.000 2.908 117 V HA -0.046 4.038 4.120 -0.060 0.000 0.240 117 V C 2.673 178.794 176.094 0.045 0.000 1.117 117 V CA 2.093 64.425 62.300 0.054 0.000 1.133 117 V CB -0.928 30.924 31.823 0.048 0.000 0.857 117 V HN 0.225 nan 8.190 nan 0.000 0.478 118 T N -2.978 111.612 114.554 0.058 0.000 3.054 118 T HA 0.066 4.380 4.350 -0.060 0.000 0.259 118 T C 1.119 175.855 174.700 0.059 0.000 1.092 118 T CA 0.307 62.438 62.100 0.051 0.000 1.121 118 T CB 0.236 69.136 68.868 0.054 0.000 0.912 118 T HN 0.111 nan 8.240 nan 0.000 0.489 119 L N -0.771 120.504 121.223 0.087 0.000 4.696 119 L HA -0.082 4.222 4.340 -0.060 0.000 0.425 119 L C -0.162 176.819 176.870 0.185 0.000 1.115 119 L CA 0.033 54.928 54.840 0.093 0.000 0.996 119 L CB -2.129 39.928 42.059 -0.004 0.000 2.077 119 L HN 0.367 nan 8.230 nan 0.000 0.792 120 L N 2.062 123.390 121.223 0.176 0.000 2.371 120 L HA 0.441 4.745 4.340 -0.060 0.000 0.272 120 L C -1.522 175.474 176.870 0.209 0.000 1.124 120 L CA -1.502 53.441 54.840 0.172 0.000 0.816 120 L CB 0.207 42.319 42.059 0.089 0.000 1.129 120 L HN -0.086 nan 8.230 nan 0.000 0.448 121 P HA 0.145 nan 4.420 nan 0.000 0.276 121 P C 0.011 177.238 177.300 -0.122 0.000 1.235 121 P CA -0.231 62.781 63.100 -0.146 0.000 0.772 121 P CB 0.593 32.183 31.700 -0.184 0.000 0.871 122 T N -0.247 114.204 114.554 -0.172 0.000 3.069 122 T HA 0.525 4.840 4.350 -0.060 0.000 0.252 122 T C 0.499 175.119 174.700 -0.134 0.000 1.053 122 T CA -0.173 61.860 62.100 -0.112 0.000 0.964 122 T CB 0.150 68.968 68.868 -0.084 0.000 1.005 122 T HN 0.589 nan 8.240 nan 0.000 0.532 123 A N 0.725 123.433 122.820 -0.185 0.000 2.577 123 A HA 0.572 4.856 4.320 -0.060 0.000 0.297 123 A C -2.034 175.467 177.584 -0.139 0.000 1.060 123 A CA -0.736 51.216 52.037 -0.142 0.000 0.697 123 A CB 1.336 20.253 19.000 -0.138 0.000 1.281 123 A HN 0.154 nan 8.150 nan 0.000 0.402 124 D N 2.868 123.224 120.400 -0.075 0.000 2.389 124 D HA 0.451 5.055 4.640 -0.060 0.000 0.256 124 D C -1.129 175.177 176.300 0.009 0.000 1.239 124 D CA 0.007 53.992 54.000 -0.024 0.000 0.925 124 D CB 0.640 41.402 40.800 -0.063 0.000 1.145 124 D HN 0.471 nan 8.370 nan 0.000 0.542 125 I N 2.686 123.287 120.570 0.051 0.000 2.307 125 I HA 0.215 4.349 4.170 -0.060 0.000 0.289 125 I C 0.676 176.845 176.117 0.086 0.000 1.021 125 I CA -0.694 60.643 61.300 0.063 0.000 1.224 125 I CB 1.509 39.551 38.000 0.070 0.000 1.376 125 I HN 0.212 nan 8.210 nan 0.000 0.470 126 E N 7.027 127.259 120.200 0.054 0.000 2.338 126 E HA 0.326 4.640 4.350 -0.060 0.000 0.272 126 E C -1.096 175.477 176.600 -0.044 0.000 1.029 126 E CA -0.537 55.876 56.400 0.022 0.000 0.872 126 E CB 0.891 30.582 29.700 -0.016 0.000 1.015 126 E HN 0.527 nan 8.360 nan 0.000 0.417 127 L N 7.003 128.146 121.223 -0.133 0.000 2.257 127 L HA 0.379 4.683 4.340 -0.060 0.000 0.290 127 L C -2.118 174.535 176.870 -0.362 0.000 1.044 127 L CA -2.345 52.292 54.840 -0.338 0.000 0.810 127 L CB 1.054 42.896 42.059 -0.362 0.000 1.193 127 L HN 0.443 nan 8.230 nan 0.000 0.425 128 P HA 0.005 nan 4.420 nan 0.000 0.266 128 P C -0.473 176.687 177.300 -0.234 0.000 1.195 128 P CA 0.074 62.988 63.100 -0.311 0.000 0.768 128 P CB 0.319 31.835 31.700 -0.307 0.000 0.838 129 D N 1.514 121.836 120.400 -0.131 0.000 2.751 129 D HA -0.234 4.371 4.640 -0.060 0.000 0.233 129 D C 0.019 176.280 176.300 -0.065 0.000 1.149 129 D CA 1.366 55.319 54.000 -0.078 0.000 0.682 129 D CB -1.807 38.960 40.800 -0.054 0.000 1.068 129 D HN 0.706 nan 8.370 nan 0.000 0.429 130 A N -0.601 122.165 122.820 -0.089 0.000 2.103 130 A HA -0.174 4.110 4.320 -0.060 0.000 0.269 130 A C -0.499 177.074 177.584 -0.019 0.000 1.346 130 A CA 0.904 52.899 52.037 -0.071 0.000 0.755 130 A CB -0.712 18.265 19.000 -0.038 0.000 1.146 130 A HN 0.368 nan 8.150 nan 0.000 0.330 131 P HA -0.027 nan 4.420 nan 0.000 0.245 131 P C 0.443 177.867 177.300 0.208 0.000 1.206 131 P CA 0.263 63.434 63.100 0.119 0.000 0.781 131 P CB 0.181 32.016 31.700 0.225 0.000 0.994 132 R N 0.432 120.960 120.500 0.047 0.000 2.623 132 R HA 0.117 4.421 4.340 -0.060 0.000 0.271 132 R C 0.038 176.486 176.300 0.246 0.000 1.043 132 R CA -0.286 55.857 56.100 0.073 0.000 1.083 132 R CB 0.031 30.252 30.300 -0.133 0.000 0.974 132 R HN 0.064 nan 8.270 nan 0.000 0.436 133 F N 4.600 124.627 119.950 0.129 0.000 2.438 133 F HA 0.170 4.660 4.527 -0.062 0.000 0.360 133 F C -0.322 175.502 175.800 0.040 0.000 1.118 133 F CA -1.096 56.994 58.000 0.151 0.000 1.164 133 F CB 0.161 39.332 39.000 0.286 0.000 1.131 133 F HN 0.296 nan 8.300 nan 0.000 0.527 134 L N 8.215 129.467 121.223 0.048 0.000 2.312 134 L HA 0.482 4.787 4.340 -0.060 0.000 0.287 134 L C -0.153 176.387 176.870 -0.550 0.000 1.091 134 L CA -0.434 54.273 54.840 -0.222 0.000 0.846 134 L CB 0.558 42.647 42.059 0.049 0.000 1.219 134 L HN 0.516 nan 8.230 nan 0.000 0.439 135 V N 2.304 121.761 119.914 -0.761 0.000 3.232 135 V HA 0.711 4.796 4.120 -0.060 0.000 0.303 135 V C 0.285 176.025 176.094 -0.589 0.000 1.311 135 V CA -0.433 61.381 62.300 -0.810 0.000 1.061 135 V CB 2.293 33.257 31.823 -1.432 0.000 1.085 135 V HN 0.655 nan 8.190 nan 0.000 0.447 136 G N 1.366 109.925 108.800 -0.401 0.000 2.562 136 G HA2 0.311 4.235 3.960 -0.060 0.000 0.233 136 G HA3 0.311 4.235 3.960 -0.060 0.000 0.233 136 G C 0.071 174.850 174.900 -0.201 0.000 1.266 136 G CA 0.463 45.517 45.100 -0.077 0.000 0.852 136 G HN 1.017 nan 8.290 nan 0.000 0.581 137 T N 2.381 117.039 114.554 0.173 0.000 2.761 137 T HA 0.191 4.506 4.350 -0.060 0.000 0.287 137 T C -0.814 174.144 174.700 0.430 0.000 0.931 137 T CA 0.546 62.749 62.100 0.172 0.000 1.164 137 T CB -0.087 68.901 68.868 0.201 0.000 0.876 137 T HN 0.286 nan 8.240 nan 0.000 0.534 138 Y N 3.862 124.169 120.300 0.010 0.000 2.334 138 Y HA 0.334 4.850 4.550 -0.058 0.000 0.336 138 Y C -1.808 174.014 175.900 -0.129 0.000 0.960 138 Y CA -3.580 54.400 58.100 -0.201 0.000 1.164 138 Y CB 1.100 39.404 38.460 -0.260 0.000 1.155 138 Y HN 0.433 nan 8.280 nan 0.000 0.478 139 P HA -0.193 nan 4.420 nan 0.000 0.216 139 P C 0.409 177.398 177.300 -0.519 0.000 1.154 139 P CA 2.032 64.947 63.100 -0.307 0.000 0.865 139 P CB 0.098 31.548 31.700 -0.417 0.000 0.789 140 W N -2.140 119.230 121.300 0.117 0.000 3.433 140 W HA 0.206 4.832 4.660 -0.058 0.000 0.376 140 W C 1.328 177.816 176.519 -0.051 0.000 1.160 140 W CA -0.170 57.191 57.345 0.027 0.000 1.832 140 W CB -0.464 28.972 29.460 -0.040 0.000 1.011 140 W HN -0.091 nan 8.180 nan 0.000 0.766 141 M N -0.268 119.381 119.600 0.082 0.000 2.371 141 M HA 0.195 4.639 4.480 -0.060 0.000 0.246 141 M C -0.132 176.247 176.300 0.131 0.000 1.103 141 M CA 0.866 56.215 55.300 0.082 0.000 1.010 141 M CB -0.212 32.441 32.600 0.089 0.000 1.457 141 M HN -0.330 nan 8.290 nan 0.000 0.486 142 T N 0.138 114.737 114.554 0.075 0.000 3.548 142 T HA 0.388 4.702 4.350 -0.060 0.000 0.329 142 T C -0.738 173.991 174.700 0.048 0.000 0.960 142 T CA -0.417 61.739 62.100 0.094 0.000 1.041 142 T CB 1.657 70.569 68.868 0.073 0.000 1.065 142 T HN 0.002 nan 8.240 nan 0.000 0.459 143 S N 2.398 118.162 115.700 0.106 0.000 2.599 143 S HA 0.787 5.221 4.470 -0.060 0.000 0.287 143 S C -1.157 173.559 174.600 0.193 0.000 1.105 143 S CA -0.856 57.456 58.200 0.186 0.000 0.899 143 S CB 1.682 65.114 63.200 0.388 0.000 1.100 143 S HN 0.424 nan 8.310 nan 0.000 0.482 144 L N 2.598 123.967 121.223 0.242 0.000 2.325 144 L HA 0.523 4.828 4.340 -0.060 0.000 0.279 144 L C 0.821 177.857 176.870 0.276 0.000 1.054 144 L CA -0.021 54.962 54.840 0.238 0.000 0.804 144 L CB 1.229 43.411 42.059 0.204 0.000 1.200 144 L HN 0.952 nan 8.230 nan 0.000 0.436 145 T N 0.837 115.545 114.554 0.256 0.000 2.868 145 T HA 0.271 4.585 4.350 -0.060 0.000 0.292 145 T C -1.886 172.950 174.700 0.225 0.000 1.028 145 T CA -1.433 60.825 62.100 0.263 0.000 1.059 145 T CB 0.512 69.532 68.868 0.254 0.000 0.991 145 T HN 0.443 nan 8.240 nan 0.000 0.531 146 P HA -0.166 nan 4.420 nan 0.000 0.217 146 P C 0.934 178.313 177.300 0.132 0.000 1.151 146 P CA 1.457 64.651 63.100 0.156 0.000 0.849 146 P CB -0.126 31.657 31.700 0.138 0.000 0.787 147 D N -2.496 117.986 120.400 0.137 0.000 2.349 147 D HA 0.098 4.702 4.640 -0.060 0.000 0.224 147 D C 1.319 177.719 176.300 0.166 0.000 1.029 147 D CA 0.623 54.698 54.000 0.126 0.000 0.879 147 D CB -1.224 39.639 40.800 0.105 0.000 0.906 147 D HN 0.171 nan 8.370 nan 0.000 0.528 148 G N 0.674 109.597 108.800 0.205 0.000 2.203 148 G HA2 -0.398 3.526 3.960 -0.060 0.000 0.263 148 G HA3 -0.398 3.526 3.960 -0.060 0.000 0.263 148 G C 0.889 175.970 174.900 0.302 0.000 1.012 148 G CA 0.718 46.008 45.100 0.316 0.000 0.749 148 G HN 0.482 nan 8.290 nan 0.000 0.512 149 K N -0.835 119.679 120.400 0.190 0.000 2.354 149 K HA 0.165 4.449 4.320 -0.060 0.000 0.194 149 K C 0.491 177.158 176.600 0.111 0.000 1.045 149 K CA 0.873 57.230 56.287 0.117 0.000 1.026 149 K CB 0.643 33.197 32.500 0.091 0.000 0.866 149 K HN 0.339 nan 8.250 nan 0.000 0.530 150 T N 1.057 115.707 114.554 0.160 0.000 2.893 150 T HA 0.399 4.713 4.350 -0.060 0.000 0.293 150 T C -1.410 173.393 174.700 0.173 0.000 1.027 150 T CA -0.672 61.523 62.100 0.157 0.000 0.988 150 T CB 2.166 71.155 68.868 0.202 0.000 1.043 150 T HN 0.013 nan 8.240 nan 0.000 0.461 151 L N 3.613 124.925 121.223 0.148 0.000 2.329 151 L HA 0.751 5.056 4.340 -0.060 0.000 0.279 151 L C -1.650 175.293 176.870 0.122 0.000 1.014 151 L CA -0.910 54.025 54.840 0.160 0.000 0.814 151 L CB 0.821 42.986 42.059 0.176 0.000 1.257 151 L HN 0.580 nan 8.230 nan 0.000 0.424 152 L N 5.563 126.827 121.223 0.068 0.000 2.341 152 L HA 0.574 4.878 4.340 -0.060 0.000 0.278 152 L C -0.912 175.973 176.870 0.024 0.000 1.005 152 L CA -0.607 54.175 54.840 -0.096 0.000 0.818 152 L CB 1.633 43.494 42.059 -0.329 0.000 1.259 152 L HN 0.572 nan 8.230 nan 0.000 0.418 153 F N 1.057 120.972 119.950 -0.057 0.000 2.577 153 F HA 0.586 5.081 4.527 -0.053 0.000 0.318 153 F C -0.990 174.837 175.800 0.046 0.000 1.065 153 F CA -1.271 56.735 58.000 0.011 0.000 0.929 153 F CB 0.971 39.987 39.000 0.026 0.000 1.237 153 F HN 0.279 nan 8.300 nan 0.000 0.468 154 Y N 2.405 122.785 120.300 0.134 0.000 2.299 154 Y HA 0.394 4.908 4.550 -0.059 0.000 0.326 154 Y C -0.435 175.586 175.900 0.201 0.000 1.164 154 Y CA -0.393 57.744 58.100 0.063 0.000 1.234 154 Y CB 1.216 39.745 38.460 0.115 0.000 1.219 154 Y HN 0.851 nan 8.280 nan 0.000 0.497 155 Q N 5.724 125.084 119.800 -0.733 0.000 2.330 155 Q HA 0.222 4.526 4.340 -0.060 0.000 0.269 155 Q C -0.983 174.453 176.000 -0.941 0.000 1.022 155 Q CA -0.566 54.951 55.803 -0.476 0.000 0.796 155 Q CB 1.110 29.688 28.738 -0.267 0.000 1.271 155 Q HN 0.883 nan 8.270 nan 0.000 0.450 156 F N 2.374 121.900 119.950 -0.707 0.000 2.243 156 F HA 0.297 4.787 4.527 -0.062 0.000 0.287 156 F C 0.507 176.132 175.800 -0.292 0.000 1.067 156 F CA 0.466 58.082 58.000 -0.640 0.000 1.304 156 F CB 0.630 38.955 39.000 -1.125 0.000 1.087 156 F HN 0.470 nan 8.300 nan 0.000 0.513 157 S N 0.622 116.206 115.700 -0.193 0.000 2.568 157 S HA 0.422 4.856 4.470 -0.060 0.000 0.302 157 S C -1.769 172.774 174.600 -0.095 0.000 1.082 157 S CA -1.463 56.625 58.200 -0.187 0.000 1.009 157 S CB 1.350 64.578 63.200 0.047 0.000 1.069 157 S HN 0.125 nan 8.310 nan 0.000 0.500 158 P HA 0.283 nan 4.420 nan 0.000 0.241 158 P C -0.245 176.942 177.300 -0.189 0.000 1.191 158 P CA 0.224 63.252 63.100 -0.118 0.000 0.771 158 P CB 0.102 31.764 31.700 -0.063 0.000 0.929 159 A N 0.505 123.186 122.820 -0.232 0.000 2.589 159 A HA 0.587 4.872 4.320 -0.060 0.000 0.296 159 A C -3.070 174.327 177.584 -0.311 0.000 1.062 159 A CA -1.568 50.319 52.037 -0.250 0.000 0.686 159 A CB 0.939 19.844 19.000 -0.159 0.000 1.282 159 A HN -0.197 nan 8.150 nan 0.000 0.404 160 P HA 0.399 nan 4.420 nan 0.000 0.264 160 P C -0.207 176.912 177.300 -0.302 0.000 1.193 160 P CA 0.742 63.626 63.100 -0.360 0.000 0.763 160 P CB 1.051 32.620 31.700 -0.219 0.000 0.810 161 A N 2.758 125.322 122.820 -0.426 0.000 2.586 161 A HA 0.579 4.863 4.320 -0.060 0.000 0.291 161 A C -1.248 176.123 177.584 -0.354 0.000 1.062 161 A CA -0.480 51.385 52.037 -0.286 0.000 0.666 161 A CB 1.520 20.382 19.000 -0.230 0.000 1.281 161 A HN 0.463 nan 8.150 nan 0.000 0.421 162 V N 0.128 119.870 119.914 -0.286 0.000 2.638 162 V HA 0.885 4.969 4.120 -0.060 0.000 0.306 162 V C 0.207 175.955 176.094 -0.576 0.000 1.052 162 V CA 0.365 62.407 62.300 -0.429 0.000 0.885 162 V CB 1.410 33.015 31.823 -0.363 0.000 0.999 162 V HN 1.984 nan 8.190 nan 0.000 0.424 163 G N 4.154 112.317 108.800 -1.061 0.000 2.390 163 G HA2 0.540 4.464 3.960 -0.060 0.000 0.270 163 G HA3 0.540 4.464 3.960 -0.060 0.000 0.270 163 G C -0.678 173.886 174.900 -0.559 0.000 1.211 163 G CA -0.466 44.089 45.100 -0.909 0.000 0.842 163 G HN 1.123 nan 8.290 nan 0.000 0.519 164 V N 2.927 122.625 119.914 -0.360 0.000 2.347 164 V HA 0.316 4.400 4.120 -0.060 0.000 0.280 164 V C -0.100 175.896 176.094 -0.164 0.000 1.021 164 V CA -0.535 61.593 62.300 -0.285 0.000 0.847 164 V CB 1.299 32.919 31.823 -0.337 0.000 0.990 164 V HN 0.490 nan 8.190 nan 0.000 0.444 165 V N 3.843 123.777 119.914 0.034 0.000 2.448 165 V HA 0.364 4.448 4.120 -0.060 0.000 0.295 165 V C -0.304 175.831 176.094 0.068 0.000 1.025 165 V CA -0.652 61.714 62.300 0.110 0.000 0.859 165 V CB 2.028 34.000 31.823 0.248 0.000 0.988 165 V HN 0.916 nan 8.190 nan 0.000 0.431 166 D N 4.205 124.627 120.400 0.037 0.000 2.411 166 D HA 0.295 4.899 4.640 -0.060 0.000 0.225 166 D C 0.925 177.235 176.300 0.016 0.000 1.156 166 D CA -0.097 53.922 54.000 0.031 0.000 0.874 166 D CB 0.945 41.754 40.800 0.014 0.000 1.034 166 D HN 0.416 nan 8.370 nan 0.000 0.502 167 L N 2.686 123.910 121.223 0.002 0.000 2.056 167 L HA -0.059 4.245 4.340 -0.060 0.000 0.207 167 L C 2.274 179.088 176.870 -0.093 0.000 1.078 167 L CA 0.860 55.658 54.840 -0.069 0.000 0.749 167 L CB -0.347 41.630 42.059 -0.138 0.000 0.901 167 L HN 0.527 nan 8.230 nan 0.000 0.433 168 E N 0.638 120.802 120.200 -0.061 0.000 2.058 168 E HA -0.214 4.100 4.350 -0.060 0.000 0.194 168 E C 2.015 178.592 176.600 -0.038 0.000 0.997 168 E CA 1.427 57.796 56.400 -0.052 0.000 0.801 168 E CB -0.156 29.534 29.700 -0.015 0.000 0.746 168 E HN 0.451 nan 8.360 nan 0.000 0.450 169 G N -0.224 108.565 108.800 -0.019 0.000 2.985 169 G HA2 -0.087 3.838 3.960 -0.060 0.000 0.209 169 G HA3 -0.087 3.838 3.960 -0.060 0.000 0.209 169 G C 0.093 174.986 174.900 -0.012 0.000 1.165 169 G CA 0.177 45.270 45.100 -0.012 0.000 0.776 169 G HN 0.224 nan 8.290 nan 0.000 0.541 170 K N -1.131 119.256 120.400 -0.021 0.000 3.096 170 K HA -0.138 4.146 4.320 -0.060 0.000 0.266 170 K C 0.018 176.630 176.600 0.018 0.000 1.043 170 K CA 0.296 56.573 56.287 -0.016 0.000 0.758 170 K CB -1.708 30.774 32.500 -0.030 0.000 1.260 170 K HN 0.633 nan 8.250 nan 0.000 0.481 171 A N 0.474 123.317 122.820 0.039 0.000 2.549 171 A HA 0.658 4.942 4.320 -0.060 0.000 0.297 171 A C -0.984 176.670 177.584 0.117 0.000 1.061 171 A CA -0.843 51.241 52.037 0.078 0.000 0.690 171 A CB 0.867 19.898 19.000 0.052 0.000 1.287 171 A HN 0.250 nan 8.150 nan 0.000 0.402 172 F N 2.121 122.095 119.950 0.041 0.000 2.484 172 F HA 0.419 4.913 4.527 -0.054 0.000 0.360 172 F C 0.985 176.815 175.800 0.050 0.000 1.101 172 F CA 0.125 58.163 58.000 0.064 0.000 1.251 172 F CB 0.859 39.903 39.000 0.072 0.000 1.132 172 F HN 0.584 nan 8.300 nan 0.000 0.570 173 K N 5.154 125.055 120.400 -0.832 0.000 2.157 173 K HA 0.195 4.479 4.320 -0.060 0.000 0.207 173 K C -0.041 176.053 176.600 -0.844 0.000 1.030 173 K CA 0.586 56.507 56.287 -0.609 0.000 0.965 173 K CB 0.096 32.401 32.500 -0.325 0.000 0.877 173 K HN 0.820 nan 8.250 nan 0.000 0.460 174 R N -0.995 118.859 120.500 -1.078 0.000 2.780 174 R HA 0.364 4.668 4.340 -0.060 0.000 0.280 174 R C -1.048 175.064 176.300 -0.312 0.000 1.016 174 R CA -0.795 54.968 56.100 -0.561 0.000 0.854 174 R CB 0.456 30.617 30.300 -0.230 0.000 1.293 174 R HN -0.188 nan 8.270 nan 0.000 0.483 175 M N 1.445 121.037 119.600 -0.013 0.000 2.363 175 M HA 0.413 4.857 4.480 -0.060 0.000 0.343 175 M C -1.028 175.213 176.300 -0.099 0.000 1.165 175 M CA -1.112 54.170 55.300 -0.030 0.000 1.046 175 M CB 1.192 33.823 32.600 0.052 0.000 1.648 175 M HN 0.456 nan 8.290 nan 0.000 0.452 176 L N 3.141 124.274 121.223 -0.150 0.000 2.296 176 L HA 0.354 4.658 4.340 -0.060 0.000 0.286 176 L C -0.189 176.632 176.870 -0.083 0.000 1.023 176 L CA -0.245 54.532 54.840 -0.106 0.000 0.812 176 L CB 0.937 42.927 42.059 -0.114 0.000 1.223 176 L HN 0.501 nan 8.230 nan 0.000 0.421 177 D N 2.763 123.128 120.400 -0.058 0.000 2.383 177 D HA 0.324 4.928 4.640 -0.060 0.000 0.252 177 D C -0.219 176.055 176.300 -0.044 0.000 1.166 177 D CA 0.234 54.198 54.000 -0.059 0.000 0.879 177 D CB 1.804 42.577 40.800 -0.046 0.000 1.164 177 D HN 0.118 nan 8.370 nan 0.000 0.462 178 V N 3.713 123.598 119.914 -0.048 0.000 3.102 178 V HA 0.393 4.477 4.120 -0.060 0.000 0.312 178 V C -2.058 174.022 176.094 -0.024 0.000 1.135 178 V CA -1.667 60.620 62.300 -0.020 0.000 1.022 178 V CB 2.432 34.275 31.823 0.033 0.000 1.056 178 V HN 0.411 nan 8.190 nan 0.000 0.436 179 P HA 0.206 nan 4.420 nan 0.000 0.286 179 P C -0.914 176.378 177.300 -0.013 0.000 1.293 179 P CA -0.467 62.652 63.100 0.030 0.000 0.770 179 P CB 0.340 32.121 31.700 0.135 0.000 1.206 180 D N 0.280 120.680 120.400 -0.001 0.000 2.541 180 D HA 0.101 4.705 4.640 -0.060 0.000 0.231 180 D C -0.359 175.883 176.300 -0.097 0.000 1.163 180 D CA 0.501 54.468 54.000 -0.055 0.000 1.077 180 D CB -0.887 39.949 40.800 0.060 0.000 1.110 180 D HN 0.188 nan 8.370 nan 0.000 0.499 181 c N 1.294 119.717 118.600 -0.295 0.000 2.971 181 c HA 0.638 5.172 4.570 -0.060 0.000 0.310 181 c C -0.594 173.129 174.090 -0.612 0.000 1.285 181 c CA -0.955 55.260 56.329 -0.191 0.000 1.593 181 c CB 1.088 43.644 42.510 0.077 0.000 2.076 181 c HN 0.396 nan 8.230 nan 0.000 0.472 182 Y N -1.132 119.258 120.300 0.149 0.000 2.553 182 Y HA 0.653 5.167 4.550 -0.060 0.000 0.347 182 Y C -0.048 175.975 175.900 0.205 0.000 1.019 182 Y CA -0.370 57.681 58.100 -0.082 0.000 1.032 182 Y CB 0.603 39.084 38.460 0.036 0.000 1.284 182 Y HN 0.966 nan 8.280 nan 0.000 0.466 183 H N -0.237 118.788 119.070 -0.076 0.000 4.850 183 H HA -0.048 4.473 4.556 -0.059 0.000 0.264 183 H C -1.707 173.461 175.328 -0.267 0.000 0.536 183 H CA 0.120 56.097 56.048 -0.117 0.000 0.699 183 H CB -0.386 29.352 29.762 -0.040 0.000 0.876 183 H HN 0.650 nan 8.280 nan 0.000 0.309 184 I N 1.968 122.313 120.570 -0.374 0.000 2.497 184 I HA 0.262 4.396 4.170 -0.060 0.000 0.284 184 I C -0.844 175.014 176.117 -0.431 0.000 1.060 184 I CA -0.272 60.844 61.300 -0.306 0.000 1.071 184 I CB 0.906 38.761 38.000 -0.242 0.000 1.216 184 I HN 0.233 nan 8.210 nan 0.000 0.442 185 F N 6.714 126.737 119.950 0.120 0.000 2.359 185 F HA 0.459 4.951 4.527 -0.058 0.000 0.370 185 F C -2.403 173.470 175.800 0.122 0.000 1.077 185 F CA -2.804 55.042 58.000 -0.256 0.000 1.136 185 F CB 0.675 39.142 39.000 -0.889 0.000 1.387 185 F HN 0.157 nan 8.300 nan 0.000 0.468 186 P HA 0.117 nan 4.420 nan 0.000 0.271 186 P C 0.758 178.343 177.300 0.475 0.000 1.216 186 P CA 0.172 63.566 63.100 0.489 0.000 0.771 186 P CB 0.920 32.871 31.700 0.418 0.000 0.864 187 T N -0.292 114.517 114.554 0.424 0.000 3.004 187 T HA 0.627 4.941 4.350 -0.060 0.000 0.266 187 T C 0.345 175.185 174.700 0.233 0.000 0.986 187 T CA -0.029 62.273 62.100 0.337 0.000 0.902 187 T CB 0.245 69.333 68.868 0.366 0.000 1.118 187 T HN 0.472 nan 8.240 nan 0.000 0.522 188 A N 1.212 124.166 122.820 0.223 0.000 2.564 188 A HA 0.722 5.006 4.320 -0.060 0.000 0.291 188 A C -2.590 175.076 177.584 0.136 0.000 1.102 188 A CA -1.289 50.831 52.037 0.140 0.000 0.660 188 A CB 0.351 19.400 19.000 0.082 0.000 1.283 188 A HN -0.106 nan 8.150 nan 0.000 0.430 189 P HA -0.077 nan 4.420 nan 0.000 0.223 189 P C 0.158 177.426 177.300 -0.054 0.000 1.144 189 P CA 2.004 65.139 63.100 0.059 0.000 0.783 189 P CB 0.161 31.873 31.700 0.021 0.000 0.771 190 D N -3.987 116.294 120.400 -0.198 0.000 2.556 190 D HA 0.081 4.686 4.640 -0.060 0.000 0.237 190 D C -0.294 175.732 176.300 -0.457 0.000 1.296 190 D CA 0.005 53.576 54.000 -0.715 0.000 0.807 190 D CB -0.195 40.239 40.800 -0.609 0.000 1.084 190 D HN -0.090 nan 8.370 nan 0.000 0.510 191 T N 0.554 115.118 114.554 0.016 0.000 2.909 191 T HA 0.651 4.965 4.350 -0.060 0.000 0.299 191 T C -0.998 173.900 174.700 0.330 0.000 1.073 191 T CA -0.726 61.421 62.100 0.077 0.000 0.999 191 T CB 1.713 70.574 68.868 -0.013 0.000 1.098 191 T HN 0.183 nan 8.240 nan 0.000 0.477 192 F N 0.181 120.216 119.950 0.142 0.000 2.678 192 F HA 0.835 5.328 4.527 -0.058 0.000 0.308 192 F C -2.270 173.571 175.800 0.069 0.000 1.118 192 F CA -1.806 56.321 58.000 0.212 0.000 0.959 192 F CB 0.654 39.784 39.000 0.215 0.000 1.305 192 F HN 0.405 nan 8.300 nan 0.000 0.443 193 F N 2.207 122.358 119.950 0.334 0.000 2.497 193 F HA 0.856 5.347 4.527 -0.060 0.000 0.331 193 F C 0.099 176.170 175.800 0.452 0.000 1.060 193 F CA -0.988 57.171 58.000 0.264 0.000 0.989 193 F CB 2.036 41.150 39.000 0.189 0.000 1.245 193 F HN 0.442 nan 8.300 nan 0.000 0.486 194 M N 0.516 120.457 119.600 0.568 0.000 2.575 194 M HA 0.276 4.720 4.480 -0.060 0.000 0.284 194 M C -1.299 175.376 176.300 0.626 0.000 1.253 194 M CA -0.710 54.916 55.300 0.543 0.000 0.861 194 M CB 2.873 35.691 32.600 0.364 0.000 1.733 194 M HN 0.573 nan 8.290 nan 0.000 0.462 195 H N 0.887 120.308 119.070 0.584 0.000 2.488 195 H HA 0.476 4.996 4.556 -0.060 0.000 0.322 195 H C -1.465 174.123 175.328 0.434 0.000 1.078 195 H CA -0.621 55.727 56.048 0.500 0.000 1.260 195 H CB 1.005 31.034 29.762 0.445 0.000 1.425 195 H HN 0.774 nan 8.280 nan 0.000 0.471 196 c N 4.558 123.159 118.600 0.002 0.000 2.335 196 c HA 0.234 4.768 4.570 -0.060 0.000 0.363 196 c C 2.127 176.131 174.090 -0.143 0.000 1.198 196 c CA -0.788 55.557 56.329 0.026 0.000 2.279 196 c CB 1.155 43.762 42.510 0.161 0.000 2.334 196 c HN 0.967 nan 8.230 nan 0.000 0.559 197 R N 1.014 121.565 120.500 0.084 0.000 2.105 197 R HA -0.155 4.149 4.340 -0.060 0.000 0.239 197 R C 1.334 177.608 176.300 -0.044 0.000 1.135 197 R CA 2.394 58.529 56.100 0.058 0.000 0.967 197 R CB -0.329 30.065 30.300 0.156 0.000 0.861 197 R HN 0.939 nan 8.270 nan 0.000 0.442 198 D N -1.473 118.888 120.400 -0.065 0.000 2.363 198 D HA 0.025 4.629 4.640 -0.060 0.000 0.226 198 D C 1.036 177.191 176.300 -0.242 0.000 1.020 198 D CA 0.914 54.841 54.000 -0.121 0.000 0.892 198 D CB 0.083 40.814 40.800 -0.115 0.000 0.900 198 D HN 0.419 nan 8.370 nan 0.000 0.531 199 G N -0.363 108.242 108.800 -0.325 0.000 2.157 199 G HA2 -0.261 3.664 3.960 -0.060 0.000 0.248 199 G HA3 -0.261 3.664 3.960 -0.060 0.000 0.248 199 G C 0.376 174.946 174.900 -0.550 0.000 0.979 199 G CA 0.462 45.116 45.100 -0.744 0.000 0.650 199 G HN 0.857 nan 8.290 nan 0.000 0.529 200 S N -0.892 114.743 115.700 -0.109 0.000 2.758 200 S HA 0.881 5.315 4.470 -0.060 0.000 0.292 200 S C -0.326 174.555 174.600 0.468 0.000 1.131 200 S CA -0.910 57.407 58.200 0.194 0.000 0.997 200 S CB 2.397 65.716 63.200 0.198 0.000 1.111 200 S HN 0.744 nan 8.310 nan 0.000 0.552 201 L N 0.790 122.348 121.223 0.558 0.000 2.334 201 L HA 0.784 5.089 4.340 -0.060 0.000 0.276 201 L C -0.058 177.023 176.870 0.353 0.000 1.014 201 L CA -0.558 54.609 54.840 0.544 0.000 0.815 201 L CB 1.417 43.794 42.059 0.530 0.000 1.268 201 L HN 1.039 nan 8.230 nan 0.000 0.428 202 A N 3.754 126.711 122.820 0.228 0.000 2.318 202 A HA 0.620 4.904 4.320 -0.060 0.000 0.324 202 A C -0.645 176.797 177.584 -0.236 0.000 1.170 202 A CA -0.657 51.304 52.037 -0.127 0.000 0.810 202 A CB 0.666 19.534 19.000 -0.220 0.000 1.198 202 A HN 0.615 nan 8.150 nan 0.000 0.484 203 K N 2.494 122.613 120.400 -0.468 0.000 2.265 203 K HA 0.572 4.856 4.320 -0.060 0.000 0.267 203 K C -1.534 174.673 176.600 -0.656 0.000 0.994 203 K CA -0.330 55.428 56.287 -0.880 0.000 0.860 203 K CB 1.125 33.114 32.500 -0.851 0.000 1.099 203 K HN 0.418 nan 8.250 nan 0.000 0.448 204 V N 3.543 122.968 119.914 -0.815 0.000 2.350 204 V HA 0.475 4.559 4.120 -0.060 0.000 0.285 204 V C -0.410 175.356 176.094 -0.547 0.000 1.014 204 V CA -0.936 60.928 62.300 -0.728 0.000 0.831 204 V CB 1.139 32.299 31.823 -1.105 0.000 1.000 204 V HN 0.879 nan 8.190 nan 0.000 0.433 205 A N 6.312 128.965 122.820 -0.278 0.000 2.271 205 A HA 0.907 5.191 4.320 -0.060 0.000 0.317 205 A C -0.734 176.832 177.584 -0.031 0.000 1.245 205 A CA -0.378 51.557 52.037 -0.170 0.000 0.857 205 A CB 0.355 19.253 19.000 -0.171 0.000 1.175 205 A HN 0.922 nan 8.150 nan 0.000 0.512 206 F N 1.273 121.167 119.950 -0.093 0.000 2.520 206 F HA 0.844 5.336 4.527 -0.059 0.000 0.322 206 F C 0.376 176.165 175.800 -0.019 0.000 1.103 206 F CA -0.906 57.069 58.000 -0.041 0.000 0.926 206 F CB 1.022 40.030 39.000 0.013 0.000 1.154 206 F HN 0.625 nan 8.300 nan 0.000 0.453 207 G N 0.405 109.226 108.800 0.035 0.000 2.583 207 G HA2 0.338 4.262 3.960 -0.060 0.000 0.280 207 G HA3 0.338 4.262 3.960 -0.060 0.000 0.280 207 G C 0.312 175.256 174.900 0.075 0.000 1.376 207 G CA -0.083 45.000 45.100 -0.028 0.000 1.043 207 G HN 0.868 nan 8.290 nan 0.000 0.538 208 T N -0.975 113.597 114.554 0.031 0.000 2.995 208 T HA 0.101 4.415 4.350 -0.060 0.000 0.269 208 T C 0.612 175.335 174.700 0.039 0.000 1.091 208 T CA 1.690 63.817 62.100 0.045 0.000 1.128 208 T CB -0.463 68.414 68.868 0.015 0.000 0.891 208 T HN 0.699 nan 8.240 nan 0.000 0.492 209 E N -1.628 118.592 120.200 0.033 0.000 2.437 209 E HA 0.541 4.855 4.350 -0.060 0.000 0.280 209 E C -0.160 176.453 176.600 0.021 0.000 1.044 209 E CA -0.899 55.514 56.400 0.022 0.000 0.826 209 E CB 1.004 30.710 29.700 0.009 0.000 1.358 209 E HN 0.200 nan 8.360 nan 0.000 0.459 210 G N 0.322 109.130 108.800 0.014 0.000 2.746 210 G HA2 -0.134 3.790 3.960 -0.060 0.000 0.685 210 G HA3 -0.134 3.790 3.960 -0.060 0.000 0.685 210 G C -0.425 174.483 174.900 0.014 0.000 1.350 210 G CA -0.424 44.682 45.100 0.010 0.000 0.837 210 G HN 0.623 nan 8.290 nan 0.000 0.564 211 T N 3.861 118.418 114.554 0.005 0.000 2.853 211 T HA 0.459 4.773 4.350 -0.060 0.000 0.298 211 T C -1.006 173.698 174.700 0.007 0.000 0.978 211 T CA 0.405 62.507 62.100 0.002 0.000 1.152 211 T CB 0.852 69.716 68.868 -0.005 0.000 0.914 211 T HN 0.703 nan 8.240 nan 0.000 0.539 212 P HA 0.130 nan 4.420 nan 0.000 0.271 212 P C -0.348 176.935 177.300 -0.028 0.000 1.218 212 P CA -0.428 62.684 63.100 0.019 0.000 0.780 212 P CB 0.753 32.474 31.700 0.035 0.000 0.901 213 E N 2.335 122.505 120.200 -0.050 0.000 2.152 213 E HA 0.301 4.615 4.350 -0.060 0.000 0.285 213 E C -0.735 175.790 176.600 -0.124 0.000 1.043 213 E CA -0.443 55.912 56.400 -0.074 0.000 0.839 213 E CB 0.167 29.822 29.700 -0.075 0.000 1.069 213 E HN 0.357 nan 8.360 nan 0.000 0.399 214 I N 3.992 124.493 120.570 -0.115 0.000 2.474 214 I HA 0.314 4.448 4.170 -0.060 0.000 0.294 214 I C -0.246 175.786 176.117 -0.142 0.000 1.005 214 I CA -0.691 60.506 61.300 -0.171 0.000 1.113 214 I CB 2.123 40.031 38.000 -0.153 0.000 1.289 214 I HN 0.526 nan 8.210 nan 0.000 0.436 215 T N 0.730 115.160 114.554 -0.206 0.000 2.909 215 T HA 0.501 4.815 4.350 -0.060 0.000 0.299 215 T C -0.800 173.795 174.700 -0.174 0.000 1.073 215 T CA -0.874 61.161 62.100 -0.109 0.000 0.999 215 T CB 1.772 70.601 68.868 -0.065 0.000 1.098 215 T HN 0.402 nan 8.240 nan 0.000 0.477 216 H N 1.222 120.306 119.070 0.023 0.000 2.533 216 H HA 0.583 5.104 4.556 -0.060 0.000 0.343 216 H C 0.743 176.141 175.328 0.118 0.000 1.160 216 H CA -0.419 55.672 56.048 0.073 0.000 1.218 216 H CB 2.190 31.985 29.762 0.056 0.000 1.566 216 H HN 0.970 nan 8.280 nan 0.000 0.522 217 T N -0.943 113.801 114.554 0.316 0.000 2.867 217 T HA 0.220 4.535 4.350 -0.060 0.000 0.286 217 T C 0.374 175.230 174.700 0.261 0.000 1.022 217 T CA -1.063 61.235 62.100 0.329 0.000 0.933 217 T CB 0.788 69.958 68.868 0.503 0.000 1.280 217 T HN 0.693 nan 8.240 nan 0.000 0.566 218 E N 0.015 120.344 120.200 0.215 0.000 2.392 218 E HA 0.413 4.727 4.350 -0.060 0.000 0.259 218 E C -0.700 175.894 176.600 -0.010 0.000 1.108 218 E CA -1.066 55.366 56.400 0.053 0.000 0.916 218 E CB 0.418 30.107 29.700 -0.019 0.000 0.989 218 E HN 0.359 nan 8.360 nan 0.000 0.432 219 V N 3.104 122.959 119.914 -0.098 0.000 2.446 219 V HA -0.072 4.012 4.120 -0.060 0.000 0.276 219 V C 0.312 176.223 176.094 -0.306 0.000 1.030 219 V CA 0.118 62.286 62.300 -0.220 0.000 1.033 219 V CB -0.835 30.832 31.823 -0.259 0.000 0.993 219 V HN 0.727 nan 8.190 nan 0.000 0.477 220 F N 3.569 123.214 119.950 -0.509 0.000 2.693 220 F HA 0.443 4.934 4.527 -0.060 0.000 0.303 220 F C 0.472 176.031 175.800 -0.402 0.000 1.097 220 F CA -0.581 57.067 58.000 -0.586 0.000 1.330 220 F CB -0.495 37.967 39.000 -0.896 0.000 1.067 220 F HN 0.673 nan 8.300 nan 0.000 0.565 221 H N -1.811 116.823 119.070 -0.728 0.000 3.038 221 H HA 0.614 5.134 4.556 -0.060 0.000 0.362 221 H C -3.394 171.704 175.328 -0.383 0.000 1.167 221 H CA -2.712 53.001 56.048 -0.558 0.000 1.197 221 H CB 0.687 29.941 29.762 -0.847 0.000 1.840 221 H HN -0.178 nan 8.280 nan 0.000 0.540 222 P HA 0.020 nan 4.420 nan 0.000 0.272 222 P C 0.452 177.700 177.300 -0.087 0.000 1.230 222 P CA -0.211 62.815 63.100 -0.122 0.000 0.788 222 P CB 1.557 33.190 31.700 -0.112 0.000 0.949 223 E N 0.864 120.996 120.200 -0.114 0.000 2.160 223 E HA -0.224 4.090 4.350 -0.060 0.000 0.195 223 E C 0.688 177.182 176.600 -0.176 0.000 0.991 223 E CA 1.430 57.783 56.400 -0.079 0.000 0.810 223 E CB -0.026 29.647 29.700 -0.045 0.000 0.742 223 E HN 0.482 nan 8.360 nan 0.000 0.466 224 D N -0.052 120.174 120.400 -0.289 0.000 2.325 224 D HA -0.012 4.592 4.640 -0.060 0.000 0.225 224 D C -0.149 175.554 176.300 -0.995 0.000 1.096 224 D CA 0.030 53.702 54.000 -0.547 0.000 0.844 224 D CB -0.091 40.567 40.800 -0.236 0.000 0.925 224 D HN 0.087 nan 8.370 nan 0.000 0.513 225 E N 0.256 119.955 120.200 -0.835 0.000 2.129 225 E HA 0.279 4.593 4.350 -0.060 0.000 0.268 225 E C -1.150 174.918 176.600 -0.888 0.000 0.900 225 E CA -0.746 55.219 56.400 -0.724 0.000 0.755 225 E CB 0.615 30.116 29.700 -0.333 0.000 1.117 225 E HN -0.098 nan 8.360 nan 0.000 0.410 226 F N 4.315 123.981 119.950 -0.473 0.000 2.385 226 F HA 0.301 4.792 4.527 -0.060 0.000 0.360 226 F C -0.242 175.193 175.800 -0.608 0.000 1.122 226 F CA -0.927 56.669 58.000 -0.673 0.000 1.090 226 F CB 0.483 38.813 39.000 -1.116 0.000 1.150 226 F HN 0.322 nan 8.300 nan 0.000 0.472 227 L N 5.181 126.189 121.223 -0.359 0.000 2.265 227 L HA 0.374 4.678 4.340 -0.060 0.000 0.288 227 L C 0.502 177.458 176.870 0.144 0.000 1.058 227 L CA -0.542 54.133 54.840 -0.274 0.000 0.809 227 L CB 0.367 41.802 42.059 -1.041 0.000 1.179 227 L HN 0.509 nan 8.230 nan 0.000 0.429 228 I N 0.024 120.825 120.570 0.385 0.000 3.094 228 I HA -0.001 4.133 4.170 -0.060 0.000 0.291 228 I C 0.908 177.226 176.117 0.336 0.000 1.250 228 I CA 0.080 61.621 61.300 0.403 0.000 1.401 228 I CB 0.455 38.662 38.000 0.346 0.000 1.343 228 I HN 0.546 nan 8.210 nan 0.000 0.599 229 N N 1.660 120.402 118.700 0.069 0.000 2.515 229 N HA -0.055 4.650 4.740 -0.060 0.000 0.185 229 N C -0.284 174.865 175.510 -0.601 0.000 1.109 229 N CA 0.820 53.661 53.050 -0.349 0.000 0.903 229 N CB -0.375 37.459 38.487 -1.088 0.000 0.969 229 N HN 0.663 nan 8.380 nan 0.000 0.450 230 H N -0.157 118.769 119.070 -0.239 0.000 2.317 230 H HA 0.272 4.792 4.556 -0.060 0.000 0.231 230 H C -2.169 173.064 175.328 -0.158 0.000 1.442 230 H CA -1.541 54.401 56.048 -0.176 0.000 1.336 230 H CB 0.725 30.361 29.762 -0.210 0.000 1.533 230 H HN 0.144 nan 8.280 nan 0.000 0.522 231 P HA 0.258 nan 4.420 nan 0.000 0.274 231 P C -0.360 176.853 177.300 -0.144 0.000 1.246 231 P CA -0.510 62.254 63.100 -0.560 0.000 0.795 231 P CB 1.466 32.165 31.700 -1.669 0.000 1.006 232 A N 1.675 124.433 122.820 -0.104 0.000 2.292 232 A HA 0.514 4.798 4.320 -0.060 0.000 0.319 232 A C -1.376 176.179 177.584 -0.047 0.000 1.206 232 A CA -0.377 51.714 52.037 0.090 0.000 0.835 232 A CB 0.215 19.307 19.000 0.153 0.000 1.164 232 A HN 0.574 nan 8.150 nan 0.000 0.505 233 Y N 2.066 122.282 120.300 -0.139 0.000 2.373 233 Y HA 0.549 5.063 4.550 -0.060 0.000 0.336 233 Y C -0.201 175.636 175.900 -0.105 0.000 0.979 233 Y CA -0.971 56.878 58.100 -0.417 0.000 1.080 233 Y CB 2.109 39.925 38.460 -1.074 0.000 1.190 233 Y HN 0.553 nan 8.280 nan 0.000 0.446 234 S N 5.854 121.221 115.700 -0.555 0.000 2.474 234 S HA 0.183 4.617 4.470 -0.060 0.000 0.320 234 S C 0.806 174.914 174.600 -0.821 0.000 1.067 234 S CA -0.439 57.520 58.200 -0.402 0.000 1.127 234 S CB 0.843 64.044 63.200 0.002 0.000 0.971 234 S HN 1.012 nan 8.310 nan 0.000 0.472 235 Q N 4.260 123.564 119.800 -0.827 0.000 2.084 235 Q HA -0.112 4.192 4.340 -0.060 0.000 0.202 235 Q C 1.667 177.529 176.000 -0.230 0.000 0.978 235 Q CA 1.588 57.031 55.803 -0.599 0.000 0.844 235 Q CB 0.008 28.654 28.738 -0.154 0.000 0.898 235 Q HN 0.715 nan 8.270 nan 0.000 0.426 236 K N -0.468 119.848 120.400 -0.141 0.000 2.057 236 K HA -0.129 4.155 4.320 -0.060 0.000 0.207 236 K C 1.877 178.442 176.600 -0.059 0.000 1.049 236 K CA 1.269 57.519 56.287 -0.062 0.000 0.931 236 K CB -0.099 32.379 32.500 -0.037 0.000 0.714 236 K HN 0.213 nan 8.250 nan 0.000 0.440 237 A N 0.062 122.838 122.820 -0.073 0.000 2.123 237 A HA 0.152 4.437 4.320 -0.060 0.000 0.214 237 A C 1.420 178.958 177.584 -0.076 0.000 1.152 237 A CA 0.898 52.916 52.037 -0.032 0.000 0.728 237 A CB -0.231 18.808 19.000 0.066 0.000 0.814 237 A HN 0.429 nan 8.150 nan 0.000 0.464 238 G N -0.922 107.790 108.800 -0.148 0.000 2.179 238 G HA2 -0.279 3.645 3.960 -0.060 0.000 0.257 238 G HA3 -0.279 3.645 3.960 -0.060 0.000 0.257 238 G C 0.218 175.052 174.900 -0.109 0.000 1.010 238 G CA 0.602 45.645 45.100 -0.094 0.000 0.736 238 G HN 0.706 nan 8.290 nan 0.000 0.513 239 R N -0.046 120.338 120.500 -0.193 0.000 2.255 239 R HA 0.699 5.003 4.340 -0.060 0.000 0.326 239 R C -0.208 175.936 176.300 -0.260 0.000 0.986 239 R CA -0.918 55.016 56.100 -0.277 0.000 0.847 239 R CB 0.587 30.623 30.300 -0.440 0.000 1.111 239 R HN 0.243 nan 8.270 nan 0.000 0.452 240 L N 5.629 126.682 121.223 -0.283 0.000 2.280 240 L HA 0.496 4.800 4.340 -0.060 0.000 0.287 240 L C -1.103 175.574 176.870 -0.322 0.000 1.023 240 L CA -0.962 53.659 54.840 -0.366 0.000 0.819 240 L CB 1.569 43.279 42.059 -0.581 0.000 1.212 240 L HN 0.440 nan 8.230 nan 0.000 0.420 241 V N 4.769 124.503 119.914 -0.300 0.000 2.313 241 V HA 0.272 4.356 4.120 -0.060 0.000 0.278 241 V C -0.720 175.337 176.094 -0.062 0.000 1.017 241 V CA -0.517 61.686 62.300 -0.161 0.000 0.823 241 V CB 1.338 33.067 31.823 -0.157 0.000 1.010 241 V HN 0.635 nan 8.190 nan 0.000 0.443 242 W N 8.180 129.438 121.300 -0.070 0.000 2.338 242 W HA 0.498 5.122 4.660 -0.060 0.000 0.315 242 W C -2.831 173.719 176.519 0.053 0.000 1.005 242 W CA -2.811 54.521 57.345 -0.023 0.000 1.380 242 W CB 2.139 31.569 29.460 -0.049 0.000 1.235 242 W HN 0.402 nan 8.180 nan 0.000 0.409 243 P HA 0.247 nan 4.420 nan 0.000 0.276 243 P C 0.124 177.583 177.300 0.265 0.000 1.244 243 P CA 0.252 63.506 63.100 0.257 0.000 0.801 243 P CB 1.344 33.163 31.700 0.199 0.000 1.006 244 T N -1.943 112.704 114.554 0.155 0.000 2.922 244 T HA 0.279 4.593 4.350 -0.060 0.000 0.281 244 T C 0.766 175.595 174.700 0.215 0.000 1.005 244 T CA -0.193 61.963 62.100 0.092 0.000 0.982 244 T CB 0.100 68.954 68.868 -0.022 0.000 1.158 244 T HN 0.144 nan 8.240 nan 0.000 0.566 245 Y N 0.991 121.301 120.300 0.017 0.000 2.333 245 Y HA -0.009 4.505 4.550 -0.060 0.000 0.290 245 Y C 2.992 178.880 175.900 -0.019 0.000 1.144 245 Y CA 1.487 59.581 58.100 -0.009 0.000 1.228 245 Y CB -1.343 37.067 38.460 -0.083 0.000 0.985 245 Y HN 0.893 nan 8.280 nan 0.000 0.542 246 T N -4.410 110.220 114.554 0.127 0.000 3.107 246 T HA 0.379 4.693 4.350 -0.060 0.000 0.249 246 T C 1.751 176.484 174.700 0.056 0.000 1.096 246 T CA 0.610 62.745 62.100 0.058 0.000 1.012 246 T CB -0.077 68.796 68.868 0.008 0.000 0.977 246 T HN 0.399 nan 8.240 nan 0.000 0.527 247 G N 1.412 110.257 108.800 0.076 0.000 2.176 247 G HA2 -0.256 3.668 3.960 -0.060 0.000 0.232 247 G HA3 -0.256 3.668 3.960 -0.060 0.000 0.232 247 G C -0.014 174.899 174.900 0.022 0.000 0.986 247 G CA 0.078 45.216 45.100 0.064 0.000 0.643 247 G HN 0.825 nan 8.290 nan 0.000 0.522 248 K N 0.686 121.080 120.400 -0.009 0.000 2.401 248 K HA 0.504 4.788 4.320 -0.060 0.000 0.278 248 K C 0.102 176.656 176.600 -0.076 0.000 1.018 248 K CA -0.188 56.054 56.287 -0.076 0.000 0.981 248 K CB 0.110 32.531 32.500 -0.131 0.000 0.933 248 K HN 0.263 nan 8.250 nan 0.000 0.477 249 I N 4.750 125.255 120.570 -0.108 0.000 2.406 249 I HA 0.175 4.309 4.170 -0.060 0.000 0.290 249 I C -0.282 175.775 176.117 -0.101 0.000 0.999 249 I CA -0.865 60.408 61.300 -0.045 0.000 1.124 249 I CB 1.362 39.365 38.000 0.005 0.000 1.289 249 I HN 0.570 nan 8.210 nan 0.000 0.441 250 H N 6.242 125.376 119.070 0.107 0.000 2.488 250 H HA 0.406 4.926 4.556 -0.060 0.000 0.322 250 H C -0.746 174.624 175.328 0.071 0.000 1.078 250 H CA -0.331 55.797 56.048 0.133 0.000 1.260 250 H CB 1.688 31.606 29.762 0.260 0.000 1.425 250 H HN 0.511 nan 8.280 nan 0.000 0.471 251 Q N 2.947 122.821 119.800 0.123 0.000 2.333 251 Q HA 0.421 4.725 4.340 -0.060 0.000 0.267 251 Q C -0.774 175.176 176.000 -0.083 0.000 1.012 251 Q CA -0.976 54.814 55.803 -0.022 0.000 0.824 251 Q CB 2.265 30.966 28.738 -0.062 0.000 1.290 251 Q HN 0.438 nan 8.270 nan 0.000 0.449 252 I N 1.524 121.958 120.570 -0.227 0.000 2.436 252 I HA 0.172 4.306 4.170 -0.060 0.000 0.289 252 I C -0.652 175.230 176.117 -0.392 0.000 1.010 252 I CA -0.604 60.452 61.300 -0.406 0.000 1.098 252 I CB 1.753 39.402 38.000 -0.585 0.000 1.266 252 I HN 0.420 nan 8.210 nan 0.000 0.434 253 D N 5.837 126.008 120.400 -0.380 0.000 2.317 253 D HA 0.338 4.942 4.640 -0.060 0.000 0.234 253 D C 0.024 176.117 176.300 -0.345 0.000 1.112 253 D CA -0.163 53.662 54.000 -0.291 0.000 0.840 253 D CB 1.194 41.873 40.800 -0.201 0.000 1.078 253 D HN 0.246 nan 8.370 nan 0.000 0.486 254 L N 3.115 124.155 121.223 -0.305 0.000 2.693 254 L HA 0.093 4.397 4.340 -0.060 0.000 0.235 254 L C 2.226 179.009 176.870 -0.146 0.000 1.127 254 L CA 0.344 54.987 54.840 -0.329 0.000 0.914 254 L CB -0.851 40.964 42.059 -0.406 0.000 1.193 254 L HN 0.538 nan 8.230 nan 0.000 0.502 255 S N -0.562 115.074 115.700 -0.106 0.000 2.365 255 S HA -0.243 4.191 4.470 -0.060 0.000 0.225 255 S C 2.047 176.630 174.600 -0.028 0.000 1.039 255 S CA 1.606 59.777 58.200 -0.049 0.000 1.033 255 S CB -0.848 62.324 63.200 -0.047 0.000 0.887 255 S HN 0.523 nan 8.310 nan 0.000 0.447 256 S N 0.827 116.500 115.700 -0.045 0.000 2.595 256 S HA 0.311 4.745 4.470 -0.060 0.000 0.235 256 S C 1.676 176.281 174.600 0.007 0.000 0.974 256 S CA 0.927 59.114 58.200 -0.021 0.000 0.942 256 S CB -0.972 62.209 63.200 -0.033 0.000 0.766 256 S HN 1.696 nan 8.310 nan 0.000 0.536 257 G N -0.011 108.804 108.800 0.025 0.000 2.217 257 G HA2 -0.176 3.748 3.960 -0.060 0.000 0.246 257 G HA3 -0.176 3.748 3.960 -0.060 0.000 0.246 257 G C -0.329 174.679 174.900 0.180 0.000 0.990 257 G CA 0.239 45.401 45.100 0.103 0.000 0.627 257 G HN 0.587 nan 8.290 nan 0.000 0.522 258 D N 0.270 120.717 120.400 0.078 0.000 2.671 258 D HA 0.624 5.228 4.640 -0.060 0.000 0.232 258 D C 0.376 176.606 176.300 -0.118 0.000 1.114 258 D CA 0.371 54.434 54.000 0.105 0.000 0.858 258 D CB 1.695 42.530 40.800 0.058 0.000 1.544 258 D HN 0.595 nan 8.370 nan 0.000 0.471 259 A N 1.977 124.690 122.820 -0.179 0.000 2.492 259 A HA 0.193 4.477 4.320 -0.060 0.000 0.254 259 A C 0.215 177.470 177.584 -0.548 0.000 1.091 259 A CA 0.348 52.060 52.037 -0.543 0.000 0.768 259 A CB 0.121 18.774 19.000 -0.579 0.000 1.028 259 A HN 0.404 nan 8.150 nan 0.000 0.498 260 K N 3.386 123.419 120.400 -0.613 0.000 2.483 260 K HA 0.489 4.774 4.320 -0.060 0.000 0.256 260 K C -1.685 174.606 176.600 -0.515 0.000 0.961 260 K CA -0.430 55.610 56.287 -0.412 0.000 0.873 260 K CB 0.552 32.921 32.500 -0.220 0.000 1.107 260 K HN 0.496 nan 8.250 nan 0.000 0.432 261 F N 4.882 124.772 119.950 -0.101 0.000 2.444 261 F HA 0.211 4.702 4.527 -0.060 0.000 0.360 261 F C 0.212 175.980 175.800 -0.053 0.000 1.106 261 F CA -0.589 57.353 58.000 -0.097 0.000 1.170 261 F CB 0.361 39.324 39.000 -0.061 0.000 1.113 261 F HN 0.288 nan 8.300 nan 0.000 0.521 262 L N 5.067 126.333 121.223 0.072 0.000 2.456 262 L HA 0.444 4.749 4.340 -0.060 0.000 0.257 262 L C -1.903 175.012 176.870 0.075 0.000 1.162 262 L CA -1.955 52.910 54.840 0.042 0.000 0.808 262 L CB -0.407 41.645 42.059 -0.011 0.000 1.136 262 L HN 0.377 nan 8.230 nan 0.000 0.466 263 P HA 0.193 nan 4.420 nan 0.000 0.268 263 P C -0.897 176.414 177.300 0.018 0.000 1.204 263 P CA -0.271 62.848 63.100 0.032 0.000 0.768 263 P CB 0.498 32.205 31.700 0.011 0.000 0.842 264 A N 2.904 125.727 122.820 0.005 0.000 2.406 264 A HA 0.416 4.700 4.320 -0.060 0.000 0.243 264 A C -0.141 177.405 177.584 -0.063 0.000 1.082 264 A CA 0.062 52.062 52.037 -0.062 0.000 0.786 264 A CB 0.172 19.089 19.000 -0.139 0.000 1.029 264 A HN 0.398 nan 8.150 nan 0.000 0.495 265 V N 0.895 120.761 119.914 -0.081 0.000 2.925 265 V HA 0.407 4.491 4.120 -0.060 0.000 0.311 265 V C -0.660 175.392 176.094 -0.070 0.000 1.104 265 V CA -0.594 61.670 62.300 -0.060 0.000 0.954 265 V CB 2.079 33.879 31.823 -0.039 0.000 1.022 265 V HN 0.977 nan 8.190 nan 0.000 0.427 266 E N 1.778 121.941 120.200 -0.061 0.000 2.081 266 E HA 0.635 4.949 4.350 -0.060 0.000 0.276 266 E C 0.676 177.245 176.600 -0.051 0.000 0.950 266 E CA 0.208 56.573 56.400 -0.057 0.000 0.776 266 E CB 1.570 31.235 29.700 -0.057 0.000 1.094 266 E HN 0.756 nan 8.360 nan 0.000 0.402 267 A N 5.187 127.986 122.820 -0.036 0.000 1.969 267 A HA 0.048 4.332 4.320 -0.060 0.000 0.218 267 A C 0.585 178.135 177.584 -0.056 0.000 1.169 267 A CA 0.745 52.761 52.037 -0.036 0.000 0.635 267 A CB -0.086 18.914 19.000 -0.000 0.000 0.810 267 A HN 0.566 nan 8.150 nan 0.000 0.445 268 L N 0.596 121.790 121.223 -0.047 0.000 2.322 268 L HA 0.345 4.649 4.340 -0.060 0.000 0.279 268 L C 0.812 177.626 176.870 -0.094 0.000 1.036 268 L CA -0.699 54.095 54.840 -0.076 0.000 0.807 268 L CB 1.802 43.850 42.059 -0.017 0.000 1.226 268 L HN 0.328 nan 8.230 nan 0.000 0.433 269 T N -2.397 112.072 114.554 -0.143 0.000 2.813 269 T HA 0.102 4.416 4.350 -0.060 0.000 0.297 269 T C 0.997 175.641 174.700 -0.093 0.000 1.036 269 T CA -0.687 61.338 62.100 -0.124 0.000 1.044 269 T CB 1.075 69.849 68.868 -0.157 0.000 0.993 269 T HN 0.538 nan 8.240 nan 0.000 0.535 270 E N 0.990 121.146 120.200 -0.073 0.000 2.085 270 E HA -0.146 4.168 4.350 -0.060 0.000 0.194 270 E C 2.485 179.057 176.600 -0.046 0.000 0.994 270 E CA 1.608 57.978 56.400 -0.050 0.000 0.801 270 E CB -1.000 28.674 29.700 -0.044 0.000 0.743 270 E HN 0.845 nan 8.360 nan 0.000 0.453 271 A N 1.507 124.287 122.820 -0.067 0.000 1.902 271 A HA -0.229 4.056 4.320 -0.060 0.000 0.217 271 A C 2.074 179.623 177.584 -0.058 0.000 1.181 271 A CA 1.685 53.685 52.037 -0.062 0.000 0.623 271 A CB -0.456 18.492 19.000 -0.085 0.000 0.818 271 A HN 0.239 nan 8.150 nan 0.000 0.443 272 E N -0.471 119.650 120.200 -0.133 0.000 2.047 272 E HA -0.163 4.151 4.350 -0.060 0.000 0.191 272 E C 2.311 178.976 176.600 0.108 0.000 0.987 272 E CA 1.038 57.342 56.400 -0.160 0.000 0.799 272 E CB -0.213 29.214 29.700 -0.456 0.000 0.752 272 E HN 0.514 nan 8.360 nan 0.000 0.449 273 R N 0.559 121.088 120.500 0.048 0.000 2.120 273 R HA -0.088 4.216 4.340 -0.060 0.000 0.234 273 R C 2.318 178.659 176.300 0.068 0.000 1.123 273 R CA 1.018 57.162 56.100 0.073 0.000 0.975 273 R CB -0.310 30.004 30.300 0.023 0.000 0.866 273 R HN 0.112 nan 8.270 nan 0.000 0.446 274 A N 1.427 124.276 122.820 0.048 0.000 1.930 274 A HA -0.131 4.153 4.320 -0.060 0.000 0.217 274 A C 1.304 178.927 177.584 0.066 0.000 1.175 274 A CA 1.320 53.381 52.037 0.040 0.000 0.627 274 A CB -0.088 18.924 19.000 0.019 0.000 0.815 274 A HN 0.124 nan 8.150 nan 0.000 0.443 275 D N -0.832 119.642 120.400 0.123 0.000 2.325 275 D HA 0.272 4.876 4.640 -0.060 0.000 0.234 275 D C 1.167 177.544 176.300 0.128 0.000 1.122 275 D CA 0.963 55.055 54.000 0.153 0.000 0.850 275 D CB -0.080 40.867 40.800 0.246 0.000 0.921 275 D HN 0.589 nan 8.370 nan 0.000 0.513 276 G N 0.686 109.544 108.800 0.098 0.000 2.136 276 G HA2 -0.262 3.662 3.960 -0.060 0.000 0.242 276 G HA3 -0.262 3.662 3.960 -0.060 0.000 0.242 276 G C -0.197 174.684 174.900 -0.030 0.000 0.989 276 G CA -0.454 44.652 45.100 0.010 0.000 0.682 276 G HN 0.178 nan 8.290 nan 0.000 0.522 277 W N 0.245 121.508 121.300 -0.061 0.000 2.238 277 W HA 0.776 5.400 4.660 -0.060 0.000 0.321 277 W C 1.032 177.524 176.519 -0.046 0.000 1.293 277 W CA -0.159 57.145 57.345 -0.069 0.000 1.204 277 W CB 0.621 30.021 29.460 -0.099 0.000 1.167 277 W HN 0.212 nan 8.180 nan 0.000 0.553 278 R N 2.968 123.557 120.500 0.148 0.000 2.663 278 R HA 0.332 4.636 4.340 -0.060 0.000 0.267 278 R C -2.593 173.776 176.300 0.116 0.000 1.038 278 R CA -1.899 54.262 56.100 0.103 0.000 0.886 278 R CB 2.312 32.628 30.300 0.026 0.000 1.249 278 R HN 0.121 nan 8.270 nan 0.000 0.463 279 P HA 0.282 nan 4.420 nan 0.000 0.274 279 P C -0.729 176.635 177.300 0.106 0.000 1.237 279 P CA -0.229 62.951 63.100 0.134 0.000 0.793 279 P CB 1.205 32.990 31.700 0.142 0.000 0.977 280 G N -1.168 107.702 108.800 0.117 0.000 2.733 280 G HA2 0.597 4.522 3.960 -0.060 0.000 0.297 280 G HA3 0.597 4.522 3.960 -0.060 0.000 0.297 280 G C -0.739 174.232 174.900 0.117 0.000 1.452 280 G CA -0.010 45.149 45.100 0.100 0.000 0.940 280 G HN 0.817 nan 8.290 nan 0.000 0.547 281 G N -0.003 108.871 108.800 0.125 0.000 2.247 281 G HA2 0.094 4.019 3.960 -0.060 0.000 0.229 281 G HA3 0.094 4.019 3.960 -0.060 0.000 0.229 281 G C 0.207 175.243 174.900 0.226 0.000 1.345 281 G CA 0.310 45.508 45.100 0.163 0.000 1.100 281 G HN 0.976 nan 8.290 nan 0.000 0.473 282 W N 0.201 121.456 121.300 -0.074 0.000 3.531 282 W HA 0.320 4.944 4.660 -0.061 0.000 0.243 282 W C 0.654 176.928 176.519 -0.408 0.000 1.079 282 W CA 0.544 57.729 57.345 -0.266 0.000 2.370 282 W CB 0.267 29.603 29.460 -0.207 0.000 1.270 282 W HN 0.449 nan 8.180 nan 0.000 0.576 283 Q N 2.406 122.160 119.800 -0.075 0.000 2.664 283 Q HA 0.005 4.309 4.340 -0.060 0.000 0.223 283 Q C 0.913 176.966 176.000 0.089 0.000 1.298 283 Q CA 0.125 55.913 55.803 -0.024 0.000 0.965 283 Q CB 0.689 29.508 28.738 0.134 0.000 1.510 283 Q HN 0.394 nan 8.270 nan 0.000 0.567 284 Q N -0.088 119.761 119.800 0.082 0.000 2.369 284 Q HA -0.013 4.291 4.340 -0.060 0.000 0.206 284 Q C 0.317 176.413 176.000 0.160 0.000 0.963 284 Q CA 0.495 56.377 55.803 0.132 0.000 0.894 284 Q CB 0.368 29.186 28.738 0.134 0.000 0.965 284 Q HN 0.322 nan 8.270 nan 0.000 0.475 285 V N -1.599 118.414 119.914 0.164 0.000 2.735 285 V HA 0.866 4.951 4.120 -0.060 0.000 0.310 285 V C -0.666 175.559 176.094 0.218 0.000 1.061 285 V CA -1.182 61.232 62.300 0.190 0.000 0.913 285 V CB 1.652 33.570 31.823 0.159 0.000 1.005 285 V HN 0.028 nan 8.190 nan 0.000 0.428 286 A N 2.752 125.737 122.820 0.274 0.000 2.454 286 A HA 0.923 5.208 4.320 -0.060 0.000 0.302 286 A C -1.793 176.048 177.584 0.428 0.000 1.079 286 A CA -0.725 51.476 52.037 0.273 0.000 0.731 286 A CB 2.036 21.116 19.000 0.134 0.000 1.299 286 A HN 1.426 nan 8.150 nan 0.000 0.413 287 Y N 0.576 121.007 120.300 0.218 0.000 2.361 287 Y HA 0.519 5.033 4.550 -0.060 0.000 0.328 287 Y C -0.907 175.121 175.900 0.213 0.000 1.044 287 Y CA -0.462 57.785 58.100 0.246 0.000 1.085 287 Y CB 1.433 39.970 38.460 0.129 0.000 1.194 287 Y HN 0.900 nan 8.280 nan 0.000 0.438 288 H N 6.001 124.859 119.070 -0.352 0.000 2.594 288 H HA 0.364 4.884 4.556 -0.060 0.000 0.304 288 H C 1.220 176.140 175.328 -0.679 0.000 1.068 288 H CA -0.023 55.830 56.048 -0.326 0.000 1.308 288 H CB 0.944 30.687 29.762 -0.031 0.000 1.409 288 H HN 0.883 nan 8.280 nan 0.000 0.460 289 R N 3.776 123.903 120.500 -0.623 0.000 2.096 289 R HA -0.175 4.129 4.340 -0.060 0.000 0.229 289 R C 2.001 178.228 176.300 -0.121 0.000 1.134 289 R CA 1.827 57.726 56.100 -0.335 0.000 0.917 289 R CB -0.551 29.654 30.300 -0.158 0.000 0.832 289 R HN 0.731 nan 8.270 nan 0.000 0.430 290 A N 0.927 123.716 122.820 -0.052 0.000 1.927 290 A HA -0.173 4.111 4.320 -0.060 0.000 0.220 290 A C 2.205 179.878 177.584 0.148 0.000 1.185 290 A CA 1.715 53.812 52.037 0.100 0.000 0.639 290 A CB -0.620 18.476 19.000 0.160 0.000 0.820 290 A HN 0.442 nan 8.150 nan 0.000 0.451 291 L N -1.602 119.797 121.223 0.294 0.000 2.509 291 L HA 0.026 4.330 4.340 -0.060 0.000 0.222 291 L C 0.701 177.582 176.870 0.019 0.000 1.123 291 L CA 0.606 55.487 54.840 0.068 0.000 0.856 291 L CB -0.314 41.683 42.059 -0.103 0.000 0.985 291 L HN 0.499 nan 8.230 nan 0.000 0.456 292 D N 1.355 121.742 120.400 -0.023 0.000 2.689 292 D HA -0.212 4.392 4.640 -0.060 0.000 0.237 292 D C 0.117 176.428 176.300 0.018 0.000 1.148 292 D CA 0.671 54.663 54.000 -0.014 0.000 0.656 292 D CB -0.299 40.555 40.800 0.089 0.000 1.050 292 D HN 0.299 nan 8.370 nan 0.000 0.426 293 R N 0.063 120.522 120.500 -0.070 0.000 2.711 293 R HA 0.732 5.036 4.340 -0.060 0.000 0.284 293 R C 0.017 176.332 176.300 0.025 0.000 0.968 293 R CA -0.983 55.076 56.100 -0.069 0.000 0.924 293 R CB 1.503 31.682 30.300 -0.202 0.000 1.162 293 R HN 0.144 nan 8.270 nan 0.000 0.465 294 I N 2.562 123.096 120.570 -0.061 0.000 2.441 294 I HA 0.340 4.474 4.170 -0.060 0.000 0.295 294 I C -1.041 174.978 176.117 -0.164 0.000 0.994 294 I CA -0.860 60.501 61.300 0.102 0.000 1.144 294 I CB 1.176 39.254 38.000 0.130 0.000 1.314 294 I HN 0.418 nan 8.210 nan 0.000 0.445 295 Y N 6.182 126.547 120.300 0.109 0.000 2.350 295 Y HA 0.633 5.148 4.550 -0.059 0.000 0.338 295 Y C -0.605 175.354 175.900 0.097 0.000 0.961 295 Y CA -0.985 57.163 58.100 0.081 0.000 1.100 295 Y CB 1.680 40.200 38.460 0.100 0.000 1.179 295 Y HN 0.322 nan 8.280 nan 0.000 0.454 296 L N 3.847 125.187 121.223 0.194 0.000 2.410 296 L HA 0.573 4.877 4.340 -0.060 0.000 0.270 296 L C -1.417 175.559 176.870 0.177 0.000 0.983 296 L CA -0.701 54.241 54.840 0.171 0.000 0.822 296 L CB 1.711 43.844 42.059 0.123 0.000 1.285 296 L HN 0.673 nan 8.230 nan 0.000 0.409 297 L N 5.941 127.275 121.223 0.185 0.000 2.369 297 L HA 0.506 4.810 4.340 -0.060 0.000 0.279 297 L C -0.341 176.654 176.870 0.209 0.000 1.108 297 L CA -0.296 54.662 54.840 0.197 0.000 0.852 297 L CB 0.811 42.975 42.059 0.176 0.000 1.169 297 L HN 0.621 nan 8.230 nan 0.000 0.452 298 V N 0.553 120.631 119.914 0.274 0.000 3.141 298 V HA 0.790 4.874 4.120 -0.060 0.000 0.312 298 V C -0.964 175.350 176.094 0.366 0.000 1.157 298 V CA -0.676 61.808 62.300 0.308 0.000 1.041 298 V CB 2.452 34.486 31.823 0.353 0.000 1.071 298 V HN 0.692 nan 8.190 nan 0.000 0.441 299 D N -0.645 119.851 120.400 0.161 0.000 2.808 299 D HA 0.224 4.828 4.640 -0.060 0.000 0.294 299 D C -1.545 174.314 176.300 -0.735 0.000 1.278 299 D CA -0.480 53.318 54.000 -0.337 0.000 0.756 299 D CB 2.116 42.890 40.800 -0.043 0.000 1.271 299 D HN 0.797 nan 8.370 nan 0.000 0.425 300 Q N 0.946 120.098 119.800 -1.080 0.000 2.279 300 Q HA 0.520 4.825 4.340 -0.060 0.000 0.256 300 Q C -0.106 175.671 176.000 -0.372 0.000 0.937 300 Q CA -0.147 55.150 55.803 -0.843 0.000 0.933 300 Q CB 1.644 29.860 28.738 -0.872 0.000 1.189 300 Q HN 0.336 nan 8.270 nan 0.000 0.417 301 R N 0.449 120.810 120.500 -0.232 0.000 2.690 301 R HA 0.311 4.615 4.340 -0.060 0.000 0.269 301 R C -1.649 174.606 176.300 -0.076 0.000 1.037 301 R CA -0.945 55.083 56.100 -0.120 0.000 0.877 301 R CB 0.783 31.034 30.300 -0.081 0.000 1.255 301 R HN 0.540 nan 8.270 nan 0.000 0.467 302 D N 0.280 120.659 120.400 -0.036 0.000 2.368 302 D HA -0.047 4.558 4.640 -0.060 0.000 0.240 302 D C 1.057 177.330 176.300 -0.044 0.000 1.169 302 D CA 0.100 54.092 54.000 -0.014 0.000 0.906 302 D CB 1.169 41.995 40.800 0.043 0.000 1.187 302 D HN 0.610 nan 8.370 nan 0.000 0.435 303 E N 1.074 121.200 120.200 -0.123 0.000 2.204 303 E HA -0.177 4.137 4.350 -0.060 0.000 0.195 303 E C 0.493 176.841 176.600 -0.419 0.000 0.990 303 E CA 0.811 57.013 56.400 -0.331 0.000 0.821 303 E CB -0.225 29.162 29.700 -0.522 0.000 0.750 303 E HN 0.614 nan 8.360 nan 0.000 0.477 304 W N 0.923 122.289 121.300 0.111 0.000 3.086 304 W HA 0.320 4.944 4.660 -0.060 0.000 0.436 304 W C 0.498 177.103 176.519 0.144 0.000 0.939 304 W CA -0.889 56.566 57.345 0.184 0.000 2.108 304 W CB 0.747 30.286 29.460 0.132 0.000 1.093 304 W HN -0.168 nan 8.180 nan 0.000 0.783 305 R N 0.831 121.462 120.500 0.219 0.000 2.748 305 R HA 0.061 4.366 4.340 -0.060 0.000 0.395 305 R C 1.290 177.592 176.300 0.003 0.000 1.128 305 R CA -0.058 56.083 56.100 0.068 0.000 1.042 305 R CB -0.434 29.893 30.300 0.045 0.000 1.392 305 R HN 0.467 nan 8.270 nan 0.000 0.582 306 H N -0.573 118.444 119.070 -0.087 0.000 2.545 306 H HA 0.071 4.591 4.556 -0.060 0.000 0.282 306 H C 0.475 175.783 175.328 -0.033 0.000 1.020 306 H CA 0.496 56.448 56.048 -0.160 0.000 1.243 306 H CB 0.288 29.748 29.762 -0.504 0.000 1.377 306 H HN 0.055 nan 8.280 nan 0.000 0.581 307 K N 1.361 121.633 120.400 -0.213 0.000 2.358 307 K HA 0.074 4.358 4.320 -0.060 0.000 0.197 307 K C 0.506 177.135 176.600 0.047 0.000 1.025 307 K CA 0.302 56.580 56.287 -0.015 0.000 1.104 307 K CB 0.810 33.309 32.500 -0.001 0.000 0.855 307 K HN 0.349 nan 8.250 nan 0.000 0.531 308 T N -0.916 113.647 114.554 0.015 0.000 2.788 308 T HA 0.462 4.776 4.350 -0.060 0.000 0.287 308 T C 0.519 175.256 174.700 0.062 0.000 1.007 308 T CA -0.942 61.179 62.100 0.034 0.000 1.005 308 T CB 1.407 70.286 68.868 0.018 0.000 1.012 308 T HN 0.079 nan 8.240 nan 0.000 0.530 309 A N 1.377 124.234 122.820 0.063 0.000 2.332 309 A HA 0.591 4.875 4.320 -0.060 0.000 0.258 309 A C 0.465 178.099 177.584 0.082 0.000 1.087 309 A CA -0.675 51.411 52.037 0.081 0.000 0.802 309 A CB 0.023 19.069 19.000 0.077 0.000 1.042 309 A HN 0.849 nan 8.150 nan 0.000 0.489 310 S N -0.599 115.165 115.700 0.108 0.000 2.600 310 S HA 0.539 4.973 4.470 -0.060 0.000 0.300 310 S C 0.507 175.184 174.600 0.128 0.000 1.087 310 S CA -0.716 57.568 58.200 0.140 0.000 0.965 310 S CB 1.732 65.043 63.200 0.185 0.000 1.089 310 S HN 0.641 nan 8.310 nan 0.000 0.496 311 R N -0.190 120.406 120.500 0.161 0.000 2.437 311 R HA 0.334 4.638 4.340 -0.060 0.000 0.257 311 R C -1.037 175.068 176.300 -0.325 0.000 0.927 311 R CA 0.305 56.341 56.100 -0.106 0.000 1.078 311 R CB 0.270 30.415 30.300 -0.258 0.000 1.161 311 R HN 0.417 nan 8.270 nan 0.000 0.529 312 F N -0.902 119.142 119.950 0.157 0.000 2.613 312 F HA 0.504 4.996 4.527 -0.060 0.000 0.314 312 F C -0.354 175.551 175.800 0.174 0.000 1.075 312 F CA -1.373 56.749 58.000 0.203 0.000 0.945 312 F CB 1.746 40.950 39.000 0.340 0.000 1.310 312 F HN -0.455 nan 8.300 nan 0.000 0.467 313 V N 2.544 122.657 119.914 0.332 0.000 2.569 313 V HA 0.557 4.642 4.120 -0.060 0.000 0.301 313 V C -0.859 175.262 176.094 0.045 0.000 1.044 313 V CA -0.931 61.494 62.300 0.209 0.000 0.874 313 V CB 1.876 33.838 31.823 0.232 0.000 1.002 313 V HN 0.678 nan 8.190 nan 0.000 0.424 314 V N 3.625 123.539 119.914 0.000 0.000 2.532 314 V HA 0.865 4.949 4.120 -0.060 0.000 0.295 314 V C -0.362 175.610 176.094 -0.204 0.000 1.041 314 V CA -0.567 61.642 62.300 -0.152 0.000 0.926 314 V CB 1.694 33.439 31.823 -0.129 0.000 0.992 314 V HN 0.490 nan 8.190 nan 0.000 0.457 315 V N 5.812 125.520 119.914 -0.344 0.000 2.555 315 V HA 0.730 4.814 4.120 -0.060 0.000 0.302 315 V C -0.123 175.777 176.094 -0.323 0.000 1.038 315 V CA -0.425 61.614 62.300 -0.435 0.000 0.887 315 V CB 1.269 32.763 31.823 -0.548 0.000 0.991 315 V HN 1.092 nan 8.190 nan 0.000 0.434 316 L N 0.205 121.252 121.223 -0.292 0.000 2.415 316 L HA 0.761 5.066 4.340 -0.060 0.000 0.256 316 L C -0.686 176.097 176.870 -0.145 0.000 1.010 316 L CA -0.768 53.962 54.840 -0.183 0.000 0.826 316 L CB 2.136 44.120 42.059 -0.124 0.000 1.405 316 L HN 0.473 nan 8.230 nan 0.000 0.410 317 D N 0.997 121.340 120.400 -0.095 0.000 2.383 317 D HA 0.277 4.881 4.640 -0.060 0.000 0.252 317 D C 0.867 177.160 176.300 -0.012 0.000 1.166 317 D CA 0.626 54.594 54.000 -0.052 0.000 0.879 317 D CB 2.245 43.019 40.800 -0.043 0.000 1.164 317 D HN 0.792 nan 8.370 nan 0.000 0.462 318 A N 5.417 128.262 122.820 0.042 0.000 1.930 318 A HA -0.153 4.132 4.320 -0.060 0.000 0.217 318 A C 2.045 179.653 177.584 0.041 0.000 1.175 318 A CA 1.021 53.108 52.037 0.082 0.000 0.627 318 A CB -0.179 18.956 19.000 0.225 0.000 0.815 318 A HN 0.646 nan 8.150 nan 0.000 0.443 319 K N -0.462 119.959 120.400 0.035 0.000 2.031 319 K HA -0.118 4.166 4.320 -0.060 0.000 0.205 319 K C 2.080 178.680 176.600 0.000 0.000 1.049 319 K CA 1.957 58.254 56.287 0.017 0.000 0.939 319 K CB -0.239 32.272 32.500 0.018 0.000 0.717 319 K HN 0.609 nan 8.250 nan 0.000 0.438 320 T N -3.854 110.695 114.554 -0.008 0.000 3.037 320 T HA 0.171 4.485 4.350 -0.060 0.000 0.252 320 T C 1.288 175.973 174.700 -0.026 0.000 1.073 320 T CA 0.802 62.892 62.100 -0.017 0.000 1.091 320 T CB 0.359 69.214 68.868 -0.022 0.000 0.935 320 T HN 0.379 nan 8.240 nan 0.000 0.488 321 G N 1.635 110.418 108.800 -0.029 0.000 2.143 321 G HA2 -0.276 3.648 3.960 -0.060 0.000 0.249 321 G HA3 -0.276 3.648 3.960 -0.060 0.000 0.249 321 G C -0.179 174.687 174.900 -0.055 0.000 0.981 321 G CA 0.277 45.353 45.100 -0.040 0.000 0.665 321 G HN 0.930 nan 8.290 nan 0.000 0.528 322 E N 0.301 120.468 120.200 -0.056 0.000 2.324 322 E HA 0.408 4.722 4.350 -0.060 0.000 0.271 322 E C 0.816 177.362 176.600 -0.089 0.000 1.028 322 E CA -0.820 55.541 56.400 -0.066 0.000 0.890 322 E CB 0.357 30.023 29.700 -0.057 0.000 1.004 322 E HN 0.275 nan 8.360 nan 0.000 0.431 323 R N 4.383 124.823 120.500 -0.100 0.000 2.458 323 R HA 0.018 4.322 4.340 -0.060 0.000 0.303 323 R C 0.185 176.407 176.300 -0.129 0.000 1.013 323 R CA 0.566 56.589 56.100 -0.128 0.000 1.026 323 R CB 0.134 30.354 30.300 -0.133 0.000 0.948 323 R HN 0.738 nan 8.270 nan 0.000 0.417 324 L N 2.412 123.538 121.223 -0.161 0.000 2.500 324 L HA 0.461 4.766 4.340 -0.060 0.000 0.219 324 L C 0.505 177.273 176.870 -0.171 0.000 1.057 324 L CA 0.421 55.172 54.840 -0.148 0.000 0.854 324 L CB 0.094 42.059 42.059 -0.156 0.000 1.078 324 L HN 0.756 nan 8.230 nan 0.000 0.480 325 A N 0.111 122.772 122.820 -0.264 0.000 2.566 325 A HA 0.599 4.883 4.320 -0.060 0.000 0.290 325 A C -1.465 175.843 177.584 -0.461 0.000 1.071 325 A CA -0.532 51.293 52.037 -0.354 0.000 0.658 325 A CB 1.605 20.306 19.000 -0.498 0.000 1.285 325 A HN -0.048 nan 8.150 nan 0.000 0.427 326 K N 1.113 121.256 120.400 -0.428 0.000 2.687 326 K HA 0.566 4.851 4.320 -0.060 0.000 0.249 326 K C -1.963 174.613 176.600 -0.041 0.000 0.994 326 K CA -0.356 55.770 56.287 -0.269 0.000 0.913 326 K CB 0.582 32.993 32.500 -0.148 0.000 1.202 326 K HN 0.450 nan 8.250 nan 0.000 0.460 327 F N 1.915 121.936 119.950 0.120 0.000 2.399 327 F HA 0.341 4.832 4.527 -0.060 0.000 0.334 327 F C 0.516 176.380 175.800 0.106 0.000 1.097 327 F CA -0.883 57.178 58.000 0.101 0.000 1.076 327 F CB 1.306 40.340 39.000 0.057 0.000 1.162 327 F HN 0.364 nan 8.300 nan 0.000 0.495 328 E N 3.463 123.797 120.200 0.224 0.000 2.046 328 E HA 0.160 4.474 4.350 -0.060 0.000 0.279 328 E C 0.546 177.084 176.600 -0.103 0.000 0.989 328 E CA -0.302 56.029 56.400 -0.116 0.000 0.798 328 E CB 0.861 30.512 29.700 -0.080 0.000 1.086 328 E HN 0.484 nan 8.360 nan 0.000 0.399 329 M N 1.035 120.536 119.600 -0.165 0.000 2.374 329 M HA -0.006 4.438 4.480 -0.060 0.000 0.264 329 M C 1.586 177.831 176.300 -0.091 0.000 1.067 329 M CA 1.014 56.269 55.300 -0.074 0.000 1.103 329 M CB -0.985 31.559 32.600 -0.094 0.000 1.402 329 M HN 0.860 nan 8.290 nan 0.000 0.444 330 G N 0.275 108.918 108.800 -0.262 0.000 2.189 330 G HA2 -0.272 3.652 3.960 -0.060 0.000 0.267 330 G HA3 -0.272 3.652 3.960 -0.060 0.000 0.267 330 G C 0.024 174.496 174.900 -0.713 0.000 0.975 330 G CA 1.013 45.863 45.100 -0.416 0.000 0.644 330 G HN 0.569 nan 8.290 nan 0.000 0.537 331 H N -1.185 117.734 119.070 -0.252 0.000 2.990 331 H HA 0.541 5.062 4.556 -0.059 0.000 0.343 331 H C -0.875 174.376 175.328 -0.127 0.000 1.270 331 H CA -0.972 54.931 56.048 -0.243 0.000 1.118 331 H CB 0.881 30.331 29.762 -0.521 0.000 1.861 331 H HN 0.030 nan 8.280 nan 0.000 0.544 332 E N 1.981 122.241 120.200 0.100 0.000 2.029 332 E HA 0.113 4.427 4.350 -0.060 0.000 0.276 332 E C -0.262 176.408 176.600 0.118 0.000 1.163 332 E CA -0.046 56.404 56.400 0.083 0.000 0.909 332 E CB 0.286 30.035 29.700 0.081 0.000 1.046 332 E HN 0.255 nan 8.360 nan 0.000 0.406 333 I N 2.744 123.378 120.570 0.107 0.000 2.359 333 I HA 0.128 4.262 4.170 -0.060 0.000 0.294 333 I C 1.135 177.329 176.117 0.127 0.000 0.987 333 I CA -0.279 61.101 61.300 0.132 0.000 1.225 333 I CB 1.221 39.295 38.000 0.123 0.000 1.366 333 I HN 0.339 nan 8.210 nan 0.000 0.466 334 D N 2.881 123.358 120.400 0.129 0.000 2.379 334 D HA 0.087 4.691 4.640 -0.060 0.000 0.218 334 D C 0.078 176.482 176.300 0.174 0.000 1.006 334 D CA 0.718 54.801 54.000 0.138 0.000 0.893 334 D CB 1.076 41.935 40.800 0.098 0.000 1.019 334 D HN 0.395 nan 8.370 nan 0.000 0.503 335 S N 0.031 115.829 115.700 0.163 0.000 2.546 335 S HA 0.595 5.029 4.470 -0.060 0.000 0.274 335 S C -0.447 174.252 174.600 0.165 0.000 1.121 335 S CA -0.779 57.526 58.200 0.175 0.000 0.887 335 S CB 2.463 65.783 63.200 0.201 0.000 1.094 335 S HN 0.169 nan 8.310 nan 0.000 0.474 336 I N 0.077 120.747 120.570 0.167 0.000 3.074 336 I HA 0.819 4.953 4.170 -0.060 0.000 0.310 336 I C -0.884 175.336 176.117 0.172 0.000 1.153 336 I CA -0.654 60.746 61.300 0.168 0.000 0.993 336 I CB 2.390 40.481 38.000 0.151 0.000 1.237 336 I HN 0.534 nan 8.210 nan 0.000 0.443 337 N N 1.048 119.856 118.700 0.180 0.000 3.227 337 N HA 0.695 5.399 4.740 -0.060 0.000 0.241 337 N C -1.825 173.778 175.510 0.155 0.000 1.480 337 N CA -0.200 52.956 53.050 0.177 0.000 0.886 337 N CB 2.565 41.181 38.487 0.215 0.000 1.406 337 N HN 0.830 nan 8.380 nan 0.000 0.514 338 V N -1.346 118.635 119.914 0.112 0.000 3.049 338 V HA 0.789 4.873 4.120 -0.060 0.000 0.309 338 V C 0.063 176.242 176.094 0.142 0.000 1.148 338 V CA -0.833 61.467 62.300 0.000 0.000 0.990 338 V CB 1.153 32.839 31.823 -0.228 0.000 1.039 338 V HN 0.760 nan 8.190 nan 0.000 0.430 339 S N 1.881 117.646 115.700 0.108 0.000 2.580 339 S HA 0.362 4.796 4.470 -0.060 0.000 0.274 339 S C 0.267 174.920 174.600 0.089 0.000 1.329 339 S CA -0.548 57.750 58.200 0.163 0.000 1.036 339 S CB 1.233 64.515 63.200 0.136 0.000 0.919 339 S HN 0.807 nan 8.310 nan 0.000 0.515 340 Q N 1.323 121.128 119.800 0.009 0.000 2.247 340 Q HA 0.133 4.437 4.340 -0.060 0.000 0.205 340 Q C -0.162 175.816 176.000 -0.037 0.000 0.896 340 Q CA 0.007 55.701 55.803 -0.181 0.000 0.950 340 Q CB -0.462 28.156 28.738 -0.200 0.000 1.054 340 Q HN 0.860 nan 8.270 nan 0.000 0.482 341 D N -0.864 119.604 120.400 0.114 0.000 2.423 341 D HA 0.044 4.648 4.640 -0.060 0.000 0.255 341 D C 0.920 177.331 176.300 0.185 0.000 1.174 341 D CA -0.536 53.533 54.000 0.116 0.000 1.008 341 D CB 0.998 41.842 40.800 0.073 0.000 1.101 341 D HN -0.164 nan 8.370 nan 0.000 0.516 342 E N -0.176 120.088 120.200 0.106 0.000 2.068 342 E HA -0.220 4.094 4.350 -0.060 0.000 0.207 342 E C 0.240 176.854 176.600 0.022 0.000 1.032 342 E CA 1.418 57.861 56.400 0.072 0.000 0.839 342 E CB -0.012 29.711 29.700 0.039 0.000 0.758 342 E HN 0.374 nan 8.360 nan 0.000 0.457 343 K N 1.397 121.805 120.400 0.014 0.000 2.459 343 K HA 0.219 4.503 4.320 -0.060 0.000 0.218 343 K C -2.454 174.136 176.600 -0.016 0.000 1.067 343 K CA -1.539 54.737 56.287 -0.019 0.000 1.045 343 K CB 1.385 33.876 32.500 -0.014 0.000 1.623 343 K HN 0.111 nan 8.250 nan 0.000 0.509 344 P HA -0.079 nan 4.420 nan 0.000 0.267 344 P C -0.539 176.707 177.300 -0.091 0.000 1.201 344 P CA -0.356 62.742 63.100 -0.004 0.000 0.775 344 P CB 0.754 32.481 31.700 0.046 0.000 0.854 345 L N 2.143 123.257 121.223 -0.182 0.000 2.343 345 L HA 0.375 4.679 4.340 -0.060 0.000 0.275 345 L C 0.252 176.837 176.870 -0.475 0.000 1.056 345 L CA -0.521 54.108 54.840 -0.352 0.000 0.804 345 L CB 0.739 42.474 42.059 -0.541 0.000 1.203 345 L HN 0.333 nan 8.230 nan 0.000 0.440 346 L N 4.028 125.036 121.223 -0.357 0.000 2.276 346 L HA 0.399 4.703 4.340 -0.060 0.000 0.286 346 L C -1.259 175.480 176.870 -0.218 0.000 1.024 346 L CA -0.626 54.062 54.840 -0.253 0.000 0.826 346 L CB 0.637 42.656 42.059 -0.066 0.000 1.211 346 L HN 0.476 nan 8.230 nan 0.000 0.422 347 Y N 3.450 123.768 120.300 0.031 0.000 2.327 347 Y HA 0.487 5.002 4.550 -0.058 0.000 0.336 347 Y C 0.537 176.483 175.900 0.077 0.000 1.035 347 Y CA -0.592 57.548 58.100 0.068 0.000 1.165 347 Y CB 1.564 40.053 38.460 0.047 0.000 1.181 347 Y HN 0.585 nan 8.280 nan 0.000 0.494 348 A N 4.760 127.752 122.820 0.287 0.000 2.363 348 A HA 0.579 4.863 4.320 -0.060 0.000 0.296 348 A C -1.636 176.107 177.584 0.266 0.000 1.237 348 A CA -0.622 51.553 52.037 0.229 0.000 0.773 348 A CB 0.366 19.458 19.000 0.153 0.000 1.153 348 A HN 0.660 nan 8.150 nan 0.000 0.473 349 L N 2.866 124.198 121.223 0.182 0.000 2.275 349 L HA 0.686 4.990 4.340 -0.060 0.000 0.288 349 L C 0.247 177.189 176.870 0.120 0.000 1.046 349 L CA 0.186 55.091 54.840 0.108 0.000 0.805 349 L CB 1.699 43.790 42.059 0.055 0.000 1.193 349 L HN 0.506 nan 8.230 nan 0.000 0.426 350 S N 2.604 118.368 115.700 0.105 0.000 2.438 350 S HA 0.334 4.768 4.470 -0.060 0.000 0.316 350 S C 0.929 175.544 174.600 0.024 0.000 1.084 350 S CA -0.271 57.998 58.200 0.114 0.000 1.107 350 S CB 0.891 64.225 63.200 0.223 0.000 0.981 350 S HN 0.845 nan 8.310 nan 0.000 0.466 351 T N 4.509 119.069 114.554 0.010 0.000 2.821 351 T HA 0.003 4.317 4.350 -0.060 0.000 0.267 351 T C 1.993 176.699 174.700 0.011 0.000 1.046 351 T CA 1.481 63.561 62.100 -0.034 0.000 1.139 351 T CB -0.611 68.218 68.868 -0.066 0.000 0.871 351 T HN 0.771 nan 8.240 nan 0.000 0.454 352 G N 1.640 110.465 108.800 0.042 0.000 2.402 352 G HA2 -0.163 3.761 3.960 -0.060 0.000 0.216 352 G HA3 -0.163 3.761 3.960 -0.060 0.000 0.216 352 G C 1.171 176.097 174.900 0.044 0.000 1.162 352 G CA 0.680 45.813 45.100 0.055 0.000 0.777 352 G HN 0.410 nan 8.290 nan 0.000 0.539 353 D N 0.536 120.964 120.400 0.047 0.000 2.349 353 D HA 0.056 4.661 4.640 -0.060 0.000 0.215 353 D C 0.717 176.984 176.300 -0.055 0.000 1.016 353 D CA 0.219 54.235 54.000 0.026 0.000 0.870 353 D CB 0.080 40.935 40.800 0.092 0.000 0.917 353 D HN 0.264 nan 8.370 nan 0.000 0.524 354 K N -0.088 120.268 120.400 -0.074 0.000 3.035 354 K HA -0.136 4.148 4.320 -0.060 0.000 0.262 354 K C -0.546 175.911 176.600 -0.239 0.000 1.024 354 K CA 0.649 56.847 56.287 -0.148 0.000 0.748 354 K CB -1.963 30.457 32.500 -0.134 0.000 1.247 354 K HN 0.068 nan 8.250 nan 0.000 0.482 355 T N 0.396 114.790 114.554 -0.267 0.000 2.893 355 T HA 0.539 4.853 4.350 -0.060 0.000 0.293 355 T C -1.073 173.306 174.700 -0.534 0.000 1.027 355 T CA -0.865 60.956 62.100 -0.464 0.000 0.988 355 T CB 1.709 70.190 68.868 -0.646 0.000 1.043 355 T HN 0.184 nan 8.240 nan 0.000 0.461 356 L N 3.732 124.653 121.223 -0.503 0.000 2.262 356 L HA 0.524 4.828 4.340 -0.060 0.000 0.288 356 L C -1.545 175.113 176.870 -0.352 0.000 1.035 356 L CA -0.487 54.166 54.840 -0.312 0.000 0.820 356 L CB 0.010 41.957 42.059 -0.187 0.000 1.204 356 L HN 0.605 nan 8.230 nan 0.000 0.424 357 Y N 5.781 126.104 120.300 0.038 0.000 2.341 357 Y HA 0.461 4.976 4.550 -0.059 0.000 0.340 357 Y C 0.140 176.174 175.900 0.224 0.000 0.997 357 Y CA -0.445 57.702 58.100 0.079 0.000 1.149 357 Y CB 0.860 39.403 38.460 0.139 0.000 1.171 357 Y HN 0.417 nan 8.280 nan 0.000 0.494 358 I N 4.951 125.661 120.570 0.233 0.000 2.297 358 I HA 0.238 4.372 4.170 -0.060 0.000 0.291 358 I C 0.025 176.178 176.117 0.060 0.000 1.033 358 I CA -0.240 61.164 61.300 0.174 0.000 1.253 358 I CB 0.312 38.379 38.000 0.112 0.000 1.396 358 I HN 0.642 nan 8.210 nan 0.000 0.476 359 H N 3.297 122.325 119.070 -0.070 0.000 2.676 359 H HA 0.254 4.774 4.556 -0.060 0.000 0.352 359 H C -1.036 174.197 175.328 -0.160 0.000 1.193 359 H CA -0.896 55.089 56.048 -0.105 0.000 1.243 359 H CB 2.366 32.064 29.762 -0.108 0.000 1.751 359 H HN 0.473 nan 8.280 nan 0.000 0.567 360 D N 0.095 120.472 120.400 -0.039 0.000 2.295 360 D HA 0.204 4.808 4.640 -0.060 0.000 0.248 360 D C 0.785 177.031 176.300 -0.090 0.000 1.154 360 D CA -0.216 53.734 54.000 -0.083 0.000 0.857 360 D CB 1.192 41.936 40.800 -0.095 0.000 1.117 360 D HN 0.584 nan 8.370 nan 0.000 0.468 361 A N 3.773 126.572 122.820 -0.035 0.000 2.019 361 A HA -0.164 4.120 4.320 -0.060 0.000 0.219 361 A C 1.906 179.621 177.584 0.218 0.000 1.164 361 A CA 1.450 53.547 52.037 0.101 0.000 0.644 361 A CB -0.485 18.550 19.000 0.059 0.000 0.805 361 A HN 0.672 nan 8.150 nan 0.000 0.449 362 E N 0.551 120.805 120.200 0.091 0.000 2.028 362 E HA -0.117 4.197 4.350 -0.060 0.000 0.190 362 E C 2.274 178.963 176.600 0.148 0.000 0.984 362 E CA 1.934 58.410 56.400 0.128 0.000 0.800 362 E CB -0.229 29.497 29.700 0.043 0.000 0.758 362 E HN 0.632 nan 8.360 nan 0.000 0.448 363 S N -1.813 113.851 115.700 -0.059 0.000 2.470 363 S HA 0.223 4.658 4.470 -0.060 0.000 0.222 363 S C 1.746 175.933 174.600 -0.689 0.000 1.024 363 S CA 0.563 58.669 58.200 -0.158 0.000 0.931 363 S CB 0.300 63.432 63.200 -0.112 0.000 0.791 363 S HN 0.540 nan 8.310 nan 0.000 0.513 364 G N 1.211 109.374 108.800 -1.061 0.000 2.179 364 G HA2 -0.296 3.628 3.960 -0.060 0.000 0.260 364 G HA3 -0.296 3.628 3.960 -0.060 0.000 0.260 364 G C -0.167 174.459 174.900 -0.457 0.000 0.977 364 G CA 0.315 44.458 45.100 -1.595 0.000 0.641 364 G HN 0.743 nan 8.290 nan 0.000 0.533 365 E N 0.775 120.806 120.200 -0.283 0.000 2.360 365 E HA 0.335 4.649 4.350 -0.060 0.000 0.269 365 E C 0.264 176.750 176.600 -0.189 0.000 1.022 365 E CA -0.400 55.909 56.400 -0.151 0.000 0.887 365 E CB 0.340 29.961 29.700 -0.132 0.000 0.990 365 E HN 0.412 nan 8.360 nan 0.000 0.426 366 E N 3.836 123.833 120.200 -0.338 0.000 2.290 366 E HA -0.003 4.311 4.350 -0.060 0.000 0.277 366 E C 0.208 176.634 176.600 -0.291 0.000 1.035 366 E CA -0.435 55.567 56.400 -0.662 0.000 0.873 366 E CB 0.647 30.009 29.700 -0.564 0.000 1.029 366 E HN 0.471 nan 8.360 nan 0.000 0.419 367 L N 4.873 125.958 121.223 -0.231 0.000 2.269 367 L HA 0.182 4.486 4.340 -0.060 0.000 0.200 367 L C 0.988 177.808 176.870 -0.084 0.000 1.069 367 L CA 1.175 55.943 54.840 -0.120 0.000 0.804 367 L CB -0.536 41.471 42.059 -0.088 0.000 0.987 367 L HN 0.629 nan 8.230 nan 0.000 0.468 368 R N -1.708 118.748 120.500 -0.073 0.000 2.756 368 R HA 0.660 4.965 4.340 -0.060 0.000 0.273 368 R C -1.183 175.101 176.300 -0.027 0.000 1.030 368 R CA -0.367 55.708 56.100 -0.041 0.000 0.887 368 R CB 1.503 31.783 30.300 -0.034 0.000 1.274 368 R HN -0.043 nan 8.270 nan 0.000 0.461 369 S N -0.473 115.194 115.700 -0.055 0.000 2.596 369 S HA 0.690 5.124 4.470 -0.060 0.000 0.270 369 S C -1.268 173.229 174.600 -0.171 0.000 1.155 369 S CA -0.735 57.381 58.200 -0.141 0.000 0.827 369 S CB 2.174 65.254 63.200 -0.200 0.000 1.130 369 S HN 0.442 nan 8.310 nan 0.000 0.467 370 V N 3.037 122.799 119.914 -0.253 0.000 2.569 370 V HA 0.532 4.617 4.120 -0.060 0.000 0.301 370 V C -0.623 175.285 176.094 -0.311 0.000 1.044 370 V CA -0.727 61.435 62.300 -0.231 0.000 0.874 370 V CB 1.268 32.970 31.823 -0.200 0.000 1.002 370 V HN 1.076 nan 8.190 nan 0.000 0.424 371 N N 2.646 121.189 118.700 -0.262 0.000 2.681 371 N HA 0.364 5.068 4.740 -0.060 0.000 0.311 371 N C -0.006 175.340 175.510 -0.273 0.000 1.303 371 N CA -0.872 52.017 53.050 -0.268 0.000 0.926 371 N CB 0.127 38.499 38.487 -0.191 0.000 1.136 371 N HN 0.576 nan 8.380 nan 0.000 0.592 372 Q N -1.728 117.932 119.800 -0.232 0.000 2.434 372 Q HA -0.151 4.153 4.340 -0.060 0.000 0.299 372 Q C -0.911 174.864 176.000 -0.375 0.000 1.286 372 Q CA 0.164 55.835 55.803 -0.220 0.000 0.872 372 Q CB -1.621 27.035 28.738 -0.137 0.000 1.193 372 Q HN 0.358 nan 8.270 nan 0.000 0.466 373 L N 0.583 121.493 121.223 -0.522 0.000 2.648 373 L HA 0.363 4.667 4.340 -0.060 0.000 0.238 373 L C 1.297 177.824 176.870 -0.573 0.000 1.316 373 L CA 1.780 56.030 54.840 -0.982 0.000 1.241 373 L CB -0.047 41.518 42.059 -0.824 0.000 1.499 373 L HN 0.513 nan 8.230 nan 0.000 0.411 374 G N -0.100 108.547 108.800 -0.254 0.000 2.584 374 G HA2 -0.278 3.646 3.960 -0.060 0.000 0.229 374 G HA3 -0.278 3.646 3.960 -0.060 0.000 0.229 374 G C 0.751 175.445 174.900 -0.343 0.000 1.320 374 G CA 0.039 45.045 45.100 -0.157 0.000 0.891 374 G HN 0.387 nan 8.290 nan 0.000 0.573 375 H N 0.556 119.636 119.070 0.017 0.000 2.557 375 H HA 0.345 4.865 4.556 -0.061 0.000 0.281 375 H C 1.799 177.098 175.328 -0.047 0.000 0.990 375 H CA 1.319 57.379 56.048 0.020 0.000 1.278 375 H CB 0.968 30.773 29.762 0.071 0.000 1.451 375 H HN 1.254 nan 8.280 nan 0.000 0.516 376 G N 2.649 111.361 108.800 -0.145 0.000 4.379 376 G HA2 0.144 4.068 3.960 -0.060 0.000 0.243 376 G HA3 0.144 4.068 3.960 -0.060 0.000 0.243 376 G C -2.987 171.726 174.900 -0.313 0.000 1.009 376 G CA -0.767 44.091 45.100 -0.403 0.000 0.646 376 G HN -0.083 nan 8.290 nan 0.000 0.475 377 P HA 0.031 nan 4.420 nan 0.000 0.264 377 P C -0.173 177.033 177.300 -0.157 0.000 1.183 377 P CA 0.630 63.646 63.100 -0.140 0.000 0.763 377 P CB 1.756 33.369 31.700 -0.145 0.000 0.807 378 Q N 0.810 120.535 119.800 -0.125 0.000 2.181 378 Q HA 0.163 4.467 4.340 -0.060 0.000 0.244 378 Q C -0.264 175.806 176.000 0.117 0.000 0.745 378 Q CA 0.091 55.815 55.803 -0.132 0.000 0.934 378 Q CB 0.985 29.428 28.738 -0.493 0.000 1.220 378 Q HN 0.242 nan 8.270 nan 0.000 0.478 379 V N 2.386 122.377 119.914 0.128 0.000 2.409 379 V HA 0.433 4.517 4.120 -0.060 0.000 0.291 379 V C -0.527 175.634 176.094 0.113 0.000 1.020 379 V CA -0.505 61.909 62.300 0.190 0.000 0.848 379 V CB 1.656 33.605 31.823 0.211 0.000 0.990 379 V HN 0.154 nan 8.190 nan 0.000 0.430 380 I N 4.123 124.759 120.570 0.110 0.000 2.336 380 I HA 0.532 4.666 4.170 -0.060 0.000 0.292 380 I C 0.073 176.226 176.117 0.060 0.000 0.991 380 I CA 0.016 61.348 61.300 0.053 0.000 1.227 380 I CB 1.766 39.793 38.000 0.045 0.000 1.366 380 I HN 0.522 nan 8.210 nan 0.000 0.466 381 T N 3.513 118.098 114.554 0.052 0.000 2.861 381 T HA 0.591 4.905 4.350 -0.060 0.000 0.287 381 T C -0.144 174.619 174.700 0.105 0.000 1.003 381 T CA -0.706 61.422 62.100 0.048 0.000 0.977 381 T CB 1.863 70.711 68.868 -0.032 0.000 0.996 381 T HN 0.746 nan 8.240 nan 0.000 0.448 382 T N -0.666 113.942 114.554 0.090 0.000 2.901 382 T HA 0.856 5.170 4.350 -0.060 0.000 0.293 382 T C -0.763 173.989 174.700 0.087 0.000 1.084 382 T CA -1.043 61.130 62.100 0.122 0.000 1.008 382 T CB 1.813 70.760 68.868 0.133 0.000 1.170 382 T HN 0.734 nan 8.240 nan 0.000 0.509 383 A N 1.032 123.908 122.820 0.093 0.000 2.317 383 A HA 0.600 4.885 4.320 -0.060 0.000 0.327 383 A C -0.286 177.319 177.584 0.034 0.000 1.178 383 A CA -0.651 51.412 52.037 0.044 0.000 0.817 383 A CB 0.774 19.800 19.000 0.043 0.000 1.189 383 A HN 0.856 nan 8.150 nan 0.000 0.489 384 D N 3.686 124.094 120.400 0.013 0.000 2.494 384 D HA 0.351 4.955 4.640 -0.060 0.000 0.217 384 D C 0.124 176.421 176.300 -0.005 0.000 1.153 384 D CA 0.137 54.132 54.000 -0.008 0.000 0.954 384 D CB -0.080 40.706 40.800 -0.023 0.000 1.034 384 D HN 0.490 nan 8.370 nan 0.000 0.518 385 M N 1.054 120.657 119.600 0.005 0.000 2.197 385 M HA 0.426 4.870 4.480 -0.060 0.000 0.305 385 M C 1.209 177.513 176.300 0.007 0.000 1.162 385 M CA -0.038 55.268 55.300 0.009 0.000 1.099 385 M CB 0.969 33.580 32.600 0.019 0.000 1.430 385 M HN 0.460 nan 8.290 nan 0.000 0.481 386 G N 0.000 108.807 108.800 0.012 0.000 5.446 386 G HA2 0.000 3.924 3.960 -0.060 0.000 0.244 386 G HA3 0.000 3.924 3.960 -0.060 0.000 0.244 386 G CA 0.000 45.107 45.100 0.012 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925