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 2gc4_1_I DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE FAAVTQQFVI 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 0.000 176.587 176.600 -0.022 0.000 1.382 5 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 5 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 6 A N 1.888 124.690 122.820 -0.029 0.000 2.276 6 A HA 0.507 4.828 4.320 0.000 0.000 0.316 6 A C -0.644 176.920 177.584 -0.034 0.000 1.229 6 A CA -0.253 51.768 52.037 -0.026 0.000 0.851 6 A CB 0.617 19.603 19.000 -0.025 0.000 1.165 6 A HN 0.077 nan 8.150 nan 0.000 0.513 7 E N 1.785 121.968 120.200 -0.027 0.000 2.174 7 E HA 0.352 4.702 4.350 0.000 0.000 0.282 7 E C 0.236 176.817 176.600 -0.031 0.000 0.992 7 E CA -0.373 56.008 56.400 -0.032 0.000 0.803 7 E CB 1.290 30.976 29.700 -0.025 0.000 1.090 7 E HN 0.775 nan 8.360 nan 0.000 0.396 8 T N -0.104 114.424 114.554 -0.042 0.000 2.868 8 T HA -0.021 4.329 4.350 0.000 0.000 0.292 8 T C 1.151 175.834 174.700 -0.028 0.000 1.028 8 T CA -0.446 61.631 62.100 -0.039 0.000 1.059 8 T CB 1.498 70.329 68.868 -0.062 0.000 0.991 8 T HN 0.547 nan 8.240 nan 0.000 0.531 9 Q N 1.067 120.855 119.800 -0.020 0.000 2.152 9 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 9 Q C 2.372 178.359 176.000 -0.023 0.000 0.985 9 Q CA 1.865 57.657 55.803 -0.017 0.000 0.863 9 Q CB -0.766 27.964 28.738 -0.013 0.000 0.904 9 Q HN 0.942 nan 8.270 nan 0.000 0.422 10 A N 0.104 122.907 122.820 -0.029 0.000 1.930 10 A HA -0.218 4.103 4.320 0.000 0.000 0.217 10 A C 1.924 179.489 177.584 -0.032 0.000 1.175 10 A CA 1.410 53.429 52.037 -0.031 0.000 0.627 10 A CB -0.440 18.538 19.000 -0.037 0.000 0.815 10 A HN 0.497 nan 8.150 nan 0.000 0.443 11 Q N -0.434 119.345 119.800 -0.036 0.000 2.020 11 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 11 Q C 2.032 178.017 176.000 -0.026 0.000 0.982 11 Q CA 1.717 57.499 55.803 -0.035 0.000 0.838 11 Q CB -0.231 28.483 28.738 -0.040 0.000 0.899 11 Q HN 0.768 nan 8.270 nan 0.000 0.423 12 E N -0.120 120.066 120.200 -0.023 0.000 2.070 12 E HA -0.198 4.152 4.350 0.000 0.000 0.197 12 E C 2.090 178.680 176.600 -0.017 0.000 1.004 12 E CA 1.707 58.096 56.400 -0.018 0.000 0.805 12 E CB -0.164 29.527 29.700 -0.016 0.000 0.744 12 E HN 0.324 nan 8.360 nan 0.000 0.451 13 T N 1.518 116.061 114.554 -0.018 0.000 2.635 13 T HA -0.248 4.102 4.350 0.000 0.000 0.267 13 T C 1.921 176.612 174.700 -0.016 0.000 1.040 13 T CA 1.773 63.864 62.100 -0.016 0.000 1.156 13 T CB -0.310 68.548 68.868 -0.017 0.000 0.863 13 T HN 0.255 nan 8.240 nan 0.000 0.430 14 Q N 0.263 120.052 119.800 -0.018 0.000 2.084 14 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 14 Q C 2.816 178.806 176.000 -0.016 0.000 0.978 14 Q CA 1.368 57.160 55.803 -0.018 0.000 0.844 14 Q CB -0.544 28.181 28.738 -0.021 0.000 0.898 14 Q HN 0.601 nan 8.270 nan 0.000 0.426 15 G N 0.974 109.764 108.800 -0.017 0.000 2.418 15 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 15 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 15 G C 1.292 176.185 174.900 -0.012 0.000 1.158 15 G CA 0.673 45.764 45.100 -0.015 0.000 0.771 15 G HN 0.287 nan 8.290 nan 0.000 0.545 16 Q N 0.180 119.973 119.800 -0.012 0.000 2.079 16 Q HA 0.078 4.418 4.340 0.000 0.000 0.200 16 Q C 3.022 179.017 176.000 -0.009 0.000 0.974 16 Q CA 1.116 56.913 55.803 -0.010 0.000 0.840 16 Q CB -0.251 28.482 28.738 -0.010 0.000 0.898 16 Q HN 0.463 nan 8.270 nan 0.000 0.430 17 A N 1.348 124.162 122.820 -0.010 0.000 1.877 17 A HA -0.144 4.176 4.320 0.000 0.000 0.216 17 A C 2.330 179.909 177.584 -0.009 0.000 1.186 17 A CA 1.671 53.702 52.037 -0.009 0.000 0.620 17 A CB -0.889 18.105 19.000 -0.010 0.000 0.822 17 A HN 0.395 nan 8.150 nan 0.000 0.443 18 A N -0.366 122.448 122.820 -0.009 0.000 1.972 18 A HA 0.179 4.499 4.320 0.000 0.000 0.219 18 A C 2.427 180.007 177.584 -0.008 0.000 1.169 18 A CA 1.991 54.023 52.037 -0.009 0.000 0.635 18 A CB -0.822 18.172 19.000 -0.010 0.000 0.810 18 A HN 1.013 nan 8.150 nan 0.000 0.446 19 A N -0.277 122.539 122.820 -0.008 0.000 1.897 19 A HA -0.095 4.225 4.320 0.000 0.000 0.215 19 A C 2.192 179.773 177.584 -0.006 0.000 1.181 19 A CA 1.226 53.259 52.037 -0.007 0.000 0.620 19 A CB -0.378 18.617 19.000 -0.007 0.000 0.821 19 A HN 0.391 nan 8.150 nan 0.000 0.443 20 R N 0.012 120.508 120.500 -0.006 0.000 2.081 20 R HA -0.081 4.259 4.340 0.000 0.000 0.235 20 R C 2.361 178.658 176.300 -0.005 0.000 1.131 20 R CA 1.507 57.604 56.100 -0.005 0.000 0.960 20 R CB -1.355 28.942 30.300 -0.006 0.000 0.856 20 R HN 0.517 nan 8.270 nan 0.000 0.436 21 A N 1.240 124.057 122.820 -0.005 0.000 1.930 21 A HA -0.013 4.307 4.320 0.000 0.000 0.217 21 A C 2.404 179.986 177.584 -0.004 0.000 1.175 21 A CA 1.738 53.772 52.037 -0.005 0.000 0.627 21 A CB -0.517 18.480 19.000 -0.005 0.000 0.815 21 A HN 0.346 nan 8.150 nan 0.000 0.443 22 A N -0.132 122.685 122.820 -0.005 0.000 1.898 22 A HA 0.216 4.536 4.320 0.000 0.000 0.216 22 A C 2.505 180.087 177.584 -0.004 0.000 1.181 22 A CA 1.919 53.953 52.037 -0.004 0.000 0.620 22 A CB -1.009 17.989 19.000 -0.005 0.000 0.819 22 A HN 1.011 nan 8.150 nan 0.000 0.442 23 A N -0.012 122.806 122.820 -0.004 0.000 1.902 23 A HA 0.130 4.450 4.320 0.000 0.000 0.217 23 A C 2.511 180.094 177.584 -0.003 0.000 1.181 23 A CA 2.204 54.238 52.037 -0.004 0.000 0.623 23 A CB -1.046 17.952 19.000 -0.004 0.000 0.818 23 A HN 1.047 nan 8.150 nan 0.000 0.443 24 A N -0.019 122.799 122.820 -0.003 0.000 1.877 24 A HA -0.186 4.134 4.320 0.000 0.000 0.216 24 A C 1.784 179.366 177.584 -0.003 0.000 1.186 24 A CA 1.945 53.980 52.037 -0.003 0.000 0.620 24 A CB -0.647 18.352 19.000 -0.003 0.000 0.822 24 A HN 0.450 nan 8.150 nan 0.000 0.443 25 D N -0.221 120.178 120.400 -0.003 0.000 2.117 25 D HA -0.132 4.508 4.640 0.000 0.000 0.197 25 D C 1.888 178.187 176.300 -0.002 0.000 0.987 25 D CA 0.857 54.855 54.000 -0.002 0.000 0.829 25 D CB -0.360 40.438 40.800 -0.003 0.000 0.961 25 D HN 0.410 nan 8.370 nan 0.000 0.460 26 L N 0.387 121.609 121.223 -0.002 0.000 2.046 26 L HA -0.179 4.162 4.340 0.000 0.000 0.208 26 L C 2.241 179.110 176.870 -0.002 0.000 1.077 26 L CA 1.330 56.169 54.840 -0.002 0.000 0.747 26 L CB -0.234 41.824 42.059 -0.002 0.000 0.896 26 L HN -0.016 nan 8.230 nan 0.000 0.432 27 A N -0.231 122.588 122.820 -0.002 0.000 1.908 27 A HA -0.180 4.140 4.320 0.000 0.000 0.218 27 A C 2.215 179.799 177.584 -0.002 0.000 1.181 27 A CA 1.646 53.682 52.037 -0.002 0.000 0.627 27 A CB -0.758 18.241 19.000 -0.002 0.000 0.818 27 A HN 0.515 nan 8.150 nan 0.000 0.445 28 A N -1.493 121.326 122.820 -0.002 0.000 2.235 28 A HA 0.398 4.718 4.320 0.000 0.000 0.208 28 A C 1.700 179.283 177.584 -0.001 0.000 1.172 28 A CA 1.153 53.189 52.037 -0.001 0.000 0.786 28 A CB -1.233 17.766 19.000 -0.001 0.000 0.804 28 A HN 1.975 nan 8.150 nan 0.000 0.479 29 G N -0.688 108.111 108.800 -0.001 0.000 2.221 29 G HA2 -0.221 3.739 3.960 0.000 0.000 0.265 29 G HA3 -0.221 3.739 3.960 0.000 0.000 0.265 29 G C -0.189 174.710 174.900 -0.001 0.000 1.041 29 G CA 0.146 45.245 45.100 -0.001 0.000 0.807 29 G HN 0.494 nan 8.290 nan 0.000 0.502 30 Q N 0.886 120.685 119.800 -0.001 0.000 2.307 30 Q HA 0.315 4.655 4.340 0.000 0.000 0.259 30 Q C -0.116 175.883 176.000 -0.001 0.000 0.998 30 Q CA -0.187 55.615 55.803 -0.001 0.000 0.923 30 Q CB 1.081 29.818 28.738 -0.001 0.000 1.196 30 Q HN 0.406 nan 8.270 nan 0.000 0.416 31 D N 1.983 122.383 120.400 -0.001 0.000 2.350 31 D HA 0.085 4.725 4.640 0.000 0.000 0.249 31 D C -0.462 175.837 176.300 -0.001 0.000 1.119 31 D CA -0.034 53.965 54.000 -0.001 0.000 0.886 31 D CB 0.749 41.549 40.800 -0.001 0.000 1.195 31 D HN 0.174 nan 8.370 nan 0.000 0.437 32 D N 1.811 122.210 120.400 -0.001 0.000 2.348 32 D HA 0.088 4.728 4.640 0.000 0.000 0.253 32 D C 0.000 176.300 176.300 -0.001 0.000 1.161 32 D CA 0.265 54.264 54.000 -0.001 0.000 0.876 32 D CB 0.548 41.347 40.800 -0.002 0.000 1.160 32 D HN 0.303 nan 8.370 nan 0.000 0.459 33 E N 2.480 122.680 120.200 -0.001 0.000 3.037 33 E HA 0.261 4.611 4.350 0.000 0.000 0.220 33 E C -2.203 174.397 176.600 -0.001 0.000 1.142 33 E CA -1.551 54.849 56.400 -0.001 0.000 0.888 33 E CB 0.808 30.508 29.700 -0.000 0.000 1.329 33 E HN 0.148 nan 8.360 nan 0.000 0.409 34 P HA -0.086 nan 4.420 nan 0.000 0.263 34 P C -0.456 176.843 177.300 -0.000 0.000 1.175 34 P CA 0.454 63.554 63.100 -0.001 0.000 0.761 34 P CB 0.484 32.183 31.700 -0.001 0.000 0.794 35 R N 1.591 122.091 120.500 -0.001 0.000 2.795 35 R HA 0.625 4.966 4.340 0.000 0.000 0.268 35 R C -1.115 175.185 176.300 -0.000 0.000 1.041 35 R CA -1.078 55.022 56.100 0.000 0.000 0.927 35 R CB 0.995 31.295 30.300 0.001 0.000 1.235 35 R HN 0.183 nan 8.270 nan 0.000 0.463 36 I N 2.419 122.990 120.570 0.001 0.000 2.315 36 I HA 0.227 4.397 4.170 0.000 0.000 0.291 36 I C 0.289 176.407 176.117 0.001 0.000 1.006 36 I CA -0.777 60.523 61.300 0.001 0.000 1.265 36 I CB 1.115 39.117 38.000 0.003 0.000 1.387 36 I HN 0.308 nan 8.210 nan 0.000 0.475 37 L N 6.371 127.593 121.223 -0.002 0.000 2.475 37 L HA 0.303 4.643 4.340 0.000 0.000 0.253 37 L C 0.412 177.282 176.870 -0.001 0.000 1.198 37 L CA -0.344 54.495 54.840 -0.002 0.000 0.814 37 L CB 0.572 42.627 42.059 -0.006 0.000 1.134 37 L HN 0.656 nan 8.230 nan 0.000 0.478 38 E N 0.593 120.793 120.200 0.001 0.000 2.266 38 E HA 0.669 5.019 4.350 0.000 0.000 0.268 38 E C -1.207 175.392 176.600 -0.001 0.000 0.879 38 E CA -1.078 55.325 56.400 0.004 0.000 0.762 38 E CB 1.857 31.564 29.700 0.011 0.000 1.199 38 E HN 0.560 nan 8.360 nan 0.000 0.422 39 A N 3.515 126.334 122.820 -0.003 0.000 2.425 39 A HA 0.372 4.692 4.320 0.000 0.000 0.242 39 A C -1.880 175.701 177.584 -0.005 0.000 1.077 39 A CA -1.068 50.962 52.037 -0.011 0.000 0.781 39 A CB -0.415 18.573 19.000 -0.019 0.000 1.020 39 A HN 0.642 nan 8.150 nan 0.000 0.494 40 P HA 0.254 nan 4.420 nan 0.000 0.271 40 P C -0.055 177.246 177.300 0.002 0.000 1.233 40 P CA 0.115 63.212 63.100 -0.005 0.000 0.789 40 P CB 0.456 32.149 31.700 -0.011 0.000 0.951 41 A N 3.244 126.070 122.820 0.009 0.000 2.531 41 A HA 0.261 4.581 4.320 0.000 0.000 0.236 41 A C -1.684 175.910 177.584 0.017 0.000 1.062 41 A CA -0.838 51.210 52.037 0.018 0.000 0.760 41 A CB -1.464 17.548 19.000 0.020 0.000 0.995 41 A HN 0.457 nan 8.150 nan 0.000 0.501 42 P HA 0.243 nan 4.420 nan 0.000 0.268 42 P C -1.105 176.213 177.300 0.029 0.000 1.204 42 P CA 0.110 63.230 63.100 0.033 0.000 0.768 42 P CB 0.886 32.626 31.700 0.066 0.000 0.842 43 D N 0.886 121.300 120.400 0.024 0.000 2.732 43 D HA 0.407 5.047 4.640 0.000 0.000 0.292 43 D C 0.974 177.297 176.300 0.038 0.000 1.135 43 D CA -0.964 53.052 54.000 0.027 0.000 1.071 43 D CB 0.062 40.874 40.800 0.020 0.000 1.457 43 D HN 0.158 nan 8.370 nan 0.000 0.547 44 A N -0.582 122.262 122.820 0.041 0.000 2.024 44 A HA -0.151 4.169 4.320 0.000 0.000 0.220 44 A C 1.642 179.275 177.584 0.081 0.000 1.164 44 A CA 1.069 53.139 52.037 0.055 0.000 0.643 44 A CB -0.548 18.480 19.000 0.047 0.000 0.806 44 A HN 0.391 nan 8.150 nan 0.000 0.451 45 R N -0.493 120.049 120.500 0.070 0.000 2.317 45 R HA 0.109 4.449 4.340 0.000 0.000 0.208 45 R C 0.691 177.030 176.300 0.065 0.000 0.914 45 R CA -0.076 56.085 56.100 0.102 0.000 1.060 45 R CB -0.582 29.762 30.300 0.073 0.000 1.015 45 R HN 0.553 nan 8.270 nan 0.000 0.498 46 R N 1.160 121.664 120.500 0.006 0.000 2.438 46 R HA 0.269 4.609 4.340 0.000 0.000 0.287 46 R C -0.900 175.306 176.300 -0.157 0.000 1.077 46 R CA -0.035 55.998 56.100 -0.112 0.000 1.034 46 R CB 1.000 31.218 30.300 -0.136 0.000 0.993 46 R HN -0.097 nan 8.270 nan 0.000 0.459 47 V N 5.579 125.292 119.914 -0.336 0.000 2.841 47 V HA 0.446 4.566 4.120 0.000 0.000 0.310 47 V C -1.805 174.044 176.094 -0.408 0.000 1.090 47 V CA -0.693 61.387 62.300 -0.367 0.000 0.930 47 V CB 1.838 33.197 31.823 -0.772 0.000 1.014 47 V HN 0.754 nan 8.190 nan 0.000 0.425 48 Y N 4.303 124.515 120.300 -0.147 0.000 2.341 48 Y HA 0.710 5.260 4.550 0.000 0.000 0.337 48 Y C 0.085 175.947 175.900 -0.063 0.000 1.014 48 Y CA -0.794 57.258 58.100 -0.080 0.000 1.111 48 Y CB 2.120 40.547 38.460 -0.055 0.000 1.194 48 Y HN 0.407 nan 8.280 nan 0.000 0.462 49 V N 3.873 123.862 119.914 0.125 0.000 2.444 49 V HA 0.348 4.468 4.120 0.000 0.000 0.294 49 V C -0.801 175.404 176.094 0.185 0.000 1.022 49 V CA -1.075 61.284 62.300 0.098 0.000 0.850 49 V CB 1.428 33.254 31.823 0.005 0.000 0.992 49 V HN 0.736 nan 8.190 nan 0.000 0.426 50 N N 2.640 121.415 118.700 0.125 0.000 2.430 50 N HA 0.461 5.201 4.740 0.000 0.000 0.292 50 N C -0.969 174.587 175.510 0.077 0.000 1.051 50 N CA -0.506 52.611 53.050 0.112 0.000 0.917 50 N CB 1.443 39.976 38.487 0.078 0.000 1.164 50 N HN 0.713 nan 8.380 nan 0.000 0.484 51 D N 2.085 122.539 120.400 0.091 0.000 2.472 51 D HA 0.352 4.992 4.640 0.000 0.000 0.234 51 D C -2.179 174.104 176.300 -0.028 0.000 1.088 51 D CA -2.244 51.773 54.000 0.029 0.000 0.882 51 D CB 1.388 42.275 40.800 0.145 0.000 1.037 51 D HN 0.251 nan 8.370 nan 0.000 0.520 52 P HA 0.112 nan 4.420 nan 0.000 0.242 52 P C 0.123 177.333 177.300 -0.151 0.000 1.197 52 P CA 0.494 63.510 63.100 -0.140 0.000 0.765 52 P CB 0.082 31.642 31.700 -0.233 0.000 0.936 53 A N 0.104 122.815 122.820 -0.183 0.000 2.640 53 A HA -0.255 4.066 4.320 0.000 0.000 0.300 53 A C 0.197 177.684 177.584 -0.162 0.000 1.499 53 A CA 0.954 52.904 52.037 -0.144 0.000 0.759 53 A CB -2.785 16.255 19.000 0.068 0.000 1.048 53 A HN 0.493 nan 8.150 nan 0.000 0.450 54 H N -2.721 116.211 119.070 -0.230 0.000 2.692 54 H HA -0.240 4.316 4.556 0.000 0.000 0.316 54 H C 0.544 175.769 175.328 -0.172 0.000 1.176 54 H CA 1.627 57.468 56.048 -0.345 0.000 1.142 54 H CB -2.200 27.470 29.762 -0.153 0.000 1.475 54 H HN 1.581 nan 8.280 nan 0.000 0.423 55 F N -4.049 115.960 119.950 0.099 0.000 2.965 55 F HA -0.220 4.307 4.527 0.000 0.000 0.287 55 F C 1.357 177.322 175.800 0.274 0.000 0.790 55 F CA 0.207 58.324 58.000 0.195 0.000 1.279 55 F CB -1.854 37.263 39.000 0.194 0.000 1.409 55 F HN 0.587 nan 8.300 nan 0.000 0.446 56 A N 0.275 123.272 122.820 0.296 0.000 2.386 56 A HA 0.696 5.016 4.320 0.000 0.000 0.248 56 A C 1.471 179.218 177.584 0.272 0.000 1.082 56 A CA 0.203 52.358 52.037 0.196 0.000 0.789 56 A CB 0.498 19.549 19.000 0.084 0.000 1.025 56 A HN 0.941 nan 8.150 nan 0.000 0.490 57 A N 1.019 123.907 122.820 0.113 0.000 2.019 57 A HA 0.254 4.574 4.320 0.000 0.000 0.219 57 A C 1.028 178.731 177.584 0.198 0.000 1.164 57 A CA 1.833 53.923 52.037 0.087 0.000 0.644 57 A CB -0.994 17.975 19.000 -0.052 0.000 0.805 57 A HN 1.930 nan 8.150 nan 0.000 0.449 58 V N -3.042 116.961 119.914 0.149 0.000 2.823 58 V HA 0.806 4.926 4.120 0.000 0.000 0.312 58 V C -0.433 175.733 176.094 0.121 0.000 1.072 58 V CA -0.026 62.354 62.300 0.134 0.000 0.937 58 V CB 1.383 33.264 31.823 0.097 0.000 1.013 58 V HN 0.535 nan 8.190 nan 0.000 0.430 59 T N 1.424 116.037 114.554 0.098 0.000 2.804 59 T HA 0.800 5.150 4.350 0.000 0.000 0.290 59 T C -0.843 173.874 174.700 0.029 0.000 1.099 59 T CA -0.807 61.337 62.100 0.073 0.000 1.011 59 T CB 2.243 71.142 68.868 0.052 0.000 1.291 59 T HN 0.876 nan 8.240 nan 0.000 0.523 60 Q N -0.195 119.603 119.800 -0.004 0.000 2.416 60 Q HA 0.526 4.867 4.340 0.000 0.000 0.281 60 Q C -1.544 174.360 176.000 -0.160 0.000 1.067 60 Q CA -0.845 54.870 55.803 -0.146 0.000 0.809 60 Q CB 3.047 31.606 28.738 -0.299 0.000 1.418 60 Q HN 0.752 nan 8.270 nan 0.000 0.411 61 Q N 1.582 121.215 119.800 -0.279 0.000 2.340 61 Q HA 0.530 4.870 4.340 0.000 0.000 0.268 61 Q C -1.698 174.101 176.000 -0.335 0.000 1.031 61 Q CA -0.506 55.215 55.803 -0.137 0.000 0.804 61 Q CB 1.110 29.827 28.738 -0.034 0.000 1.286 61 Q HN 0.492 nan 8.270 nan 0.000 0.448 62 F N 2.117 122.041 119.950 -0.043 0.000 2.436 62 F HA 0.434 4.961 4.527 0.000 0.000 0.340 62 F C -0.269 175.457 175.800 -0.124 0.000 1.113 62 F CA -0.838 57.110 58.000 -0.087 0.000 1.022 62 F CB 1.749 40.683 39.000 -0.109 0.000 1.128 62 F HN 0.203 nan 8.300 nan 0.000 0.466 63 V N 5.373 125.261 119.914 -0.044 0.000 2.350 63 V HA 0.421 4.541 4.120 0.000 0.000 0.276 63 V C 0.052 176.019 176.094 -0.212 0.000 1.028 63 V CA -0.555 61.585 62.300 -0.268 0.000 0.860 63 V CB 0.912 32.573 31.823 -0.270 0.000 0.990 63 V HN 0.559 nan 8.190 nan 0.000 0.453 64 I N 3.395 123.798 120.570 -0.277 0.000 2.530 64 I HA 0.408 4.578 4.170 0.000 0.000 0.297 64 I C -0.540 175.462 176.117 -0.192 0.000 1.011 64 I CA -0.629 60.555 61.300 -0.193 0.000 1.107 64 I CB 2.265 40.158 38.000 -0.177 0.000 1.285 64 I HN 0.488 nan 8.210 nan 0.000 0.436 65 D N 4.242 124.572 120.400 -0.117 0.000 2.411 65 D HA 0.202 4.842 4.640 0.000 0.000 0.225 65 D C 1.121 177.404 176.300 -0.029 0.000 1.156 65 D CA -0.258 53.698 54.000 -0.073 0.000 0.874 65 D CB 1.586 42.355 40.800 -0.051 0.000 1.034 65 D HN 0.692 nan 8.370 nan 0.000 0.502 66 G N 3.453 112.264 108.800 0.018 0.000 2.448 66 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 66 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 66 G C 1.285 176.242 174.900 0.096 0.000 1.127 66 G CA 0.617 45.800 45.100 0.138 0.000 0.766 66 G HN 0.514 nan 8.290 nan 0.000 0.552 67 E N 0.916 121.148 120.200 0.052 0.000 2.072 67 E HA 0.081 4.431 4.350 0.000 0.000 0.191 67 E C 2.507 179.111 176.600 0.008 0.000 0.985 67 E CA 1.487 57.902 56.400 0.025 0.000 0.801 67 E CB -0.390 29.319 29.700 0.016 0.000 0.750 67 E HN 0.280 nan 8.360 nan 0.000 0.452 68 A N -0.800 122.020 122.820 -0.001 0.000 2.169 68 A HA 0.410 4.730 4.320 0.000 0.000 0.210 68 A C 1.506 179.079 177.584 -0.018 0.000 1.168 68 A CA 0.668 52.698 52.037 -0.012 0.000 0.813 68 A CB -0.322 18.668 19.000 -0.016 0.000 0.861 68 A HN 0.465 nan 8.150 nan 0.000 0.481 69 G N -0.244 108.546 108.800 -0.016 0.000 2.324 69 G HA2 -0.236 3.725 3.960 0.000 0.000 0.292 69 G HA3 -0.236 3.725 3.960 0.000 0.000 0.292 69 G C -0.023 174.848 174.900 -0.048 0.000 1.079 69 G CA 0.525 45.607 45.100 -0.031 0.000 1.026 69 G HN 0.825 nan 8.290 nan 0.000 0.506 70 R N -0.406 120.064 120.500 -0.049 0.000 2.686 70 R HA 0.589 4.929 4.340 0.000 0.000 0.283 70 R C -0.196 176.071 176.300 -0.055 0.000 0.978 70 R CA -0.834 55.236 56.100 -0.049 0.000 0.897 70 R CB 1.773 32.050 30.300 -0.038 0.000 1.192 70 R HN 0.139 nan 8.270 nan 0.000 0.457 71 V N 6.705 126.594 119.914 -0.043 0.000 2.470 71 V HA 0.107 4.227 4.120 0.000 0.000 0.276 71 V C 1.312 177.387 176.094 -0.032 0.000 1.040 71 V CA 0.046 62.332 62.300 -0.023 0.000 1.008 71 V CB 0.914 32.756 31.823 0.032 0.000 0.990 71 V HN 0.747 nan 8.190 nan 0.000 0.477 72 I N 1.871 122.408 120.570 -0.055 0.000 4.018 72 I HA 0.705 4.875 4.170 0.000 0.000 0.337 72 I C 0.737 176.819 176.117 -0.059 0.000 1.327 72 I CA 0.182 61.448 61.300 -0.056 0.000 1.100 72 I CB 0.367 38.325 38.000 -0.070 0.000 1.025 72 I HN 0.641 nan 8.210 nan 0.000 0.396 73 G N 0.992 109.754 108.800 -0.064 0.000 2.328 73 G HA2 0.549 4.509 3.960 0.000 0.000 0.295 73 G HA3 0.549 4.509 3.960 0.000 0.000 0.295 73 G C -1.581 173.251 174.900 -0.114 0.000 1.413 73 G CA -0.806 44.245 45.100 -0.080 0.000 0.817 73 G HN 0.045 nan 8.290 nan 0.000 0.546 74 M N -0.411 119.091 119.600 -0.163 0.000 2.683 74 M HA 0.675 5.155 4.480 0.000 0.000 0.274 74 M C -1.245 174.892 176.300 -0.272 0.000 1.272 74 M CA -0.707 54.432 55.300 -0.270 0.000 0.833 74 M CB 3.043 35.434 32.600 -0.349 0.000 1.708 74 M HN 0.405 nan 8.290 nan 0.000 0.463 75 I N 0.544 120.925 120.570 -0.316 0.000 2.644 75 I HA 0.287 4.457 4.170 0.000 0.000 0.291 75 I C -1.434 174.565 176.117 -0.196 0.000 1.180 75 I CA -0.845 60.257 61.300 -0.330 0.000 1.040 75 I CB 2.394 40.095 38.000 -0.498 0.000 1.255 75 I HN 0.518 nan 8.210 nan 0.000 0.422 76 D N 4.289 124.635 120.400 -0.089 0.000 2.255 76 D HA 0.561 5.201 4.640 0.000 0.000 0.249 76 D C 0.067 176.469 176.300 0.170 0.000 1.078 76 D CA 0.205 54.217 54.000 0.019 0.000 0.896 76 D CB 2.298 43.124 40.800 0.043 0.000 1.194 76 D HN 0.734 nan 8.370 nan 0.000 0.429 77 G N -0.217 108.660 108.800 0.128 0.000 2.730 77 G HA2 0.601 4.561 3.960 0.000 0.000 0.289 77 G HA3 0.601 4.561 3.960 0.000 0.000 0.289 77 G C 0.096 175.041 174.900 0.075 0.000 1.341 77 G CA -0.620 44.540 45.100 0.099 0.000 0.932 77 G HN 0.425 nan 8.290 nan 0.000 0.481 78 G N -0.940 107.876 108.800 0.027 0.000 2.975 78 G HA2 0.424 4.384 3.960 0.000 0.000 0.159 78 G HA3 0.424 4.384 3.960 0.000 0.000 0.159 78 G C -0.724 174.286 174.900 0.183 0.000 1.525 78 G CA -0.583 44.595 45.100 0.130 0.000 1.075 78 G HN 0.493 nan 8.290 nan 0.000 0.574 79 F N 1.326 121.314 119.950 0.063 0.000 2.444 79 F HA 0.428 4.955 4.527 0.000 0.000 0.360 79 F C 0.957 176.775 175.800 0.030 0.000 1.106 79 F CA -1.244 56.812 58.000 0.093 0.000 1.170 79 F CB -0.324 38.805 39.000 0.215 0.000 1.113 79 F HN 0.264 nan 8.300 nan 0.000 0.521 80 L N 6.390 127.434 121.223 -0.298 0.000 3.879 80 L HA -0.209 4.131 4.340 0.000 0.000 0.481 80 L C -2.130 174.593 176.870 -0.244 0.000 1.232 80 L CA -0.435 54.190 54.840 -0.359 0.000 0.736 80 L CB -1.573 40.099 42.059 -0.644 0.000 1.511 80 L HN 0.441 nan 8.230 nan 0.000 0.830 81 P HA 0.068 nan 4.420 nan 0.000 0.274 81 P C -0.458 176.767 177.300 -0.124 0.000 1.237 81 P CA -0.168 62.808 63.100 -0.208 0.000 0.793 81 P CB 0.775 32.298 31.700 -0.294 0.000 0.977 82 N N 2.219 120.855 118.700 -0.107 0.000 2.469 82 N HA 0.302 5.042 4.740 0.000 0.000 0.253 82 N C -2.366 173.150 175.510 0.009 0.000 0.970 82 N CA -1.301 51.723 53.050 -0.042 0.000 0.940 82 N CB 1.617 40.085 38.487 -0.032 0.000 1.128 82 N HN 0.353 nan 8.380 nan 0.000 0.503 83 P HA 0.281 nan 4.420 nan 0.000 0.290 83 P C -0.753 176.508 177.300 -0.066 0.000 1.275 83 P CA -0.492 62.617 63.100 0.014 0.000 0.841 83 P CB 1.738 33.439 31.700 0.003 0.000 1.042 84 V N 0.132 120.006 119.914 -0.066 0.000 2.925 84 V HA 0.720 4.840 4.120 0.000 0.000 0.311 84 V C -0.889 175.097 176.094 -0.180 0.000 1.104 84 V CA -1.022 61.210 62.300 -0.114 0.000 0.954 84 V CB 2.049 33.857 31.823 -0.025 0.000 1.022 84 V HN 0.259 nan 8.190 nan 0.000 0.427 85 V N 2.461 122.228 119.914 -0.244 0.000 2.525 85 V HA 0.808 4.929 4.120 0.000 0.000 0.299 85 V C 0.661 176.559 176.094 -0.327 0.000 1.034 85 V CA -0.203 61.891 62.300 -0.343 0.000 0.863 85 V CB 1.540 33.115 31.823 -0.412 0.000 0.999 85 V HN 1.474 nan 8.190 nan 0.000 0.423 86 A N 2.479 124.965 122.820 -0.557 0.000 2.520 86 A HA 0.232 4.552 4.320 0.000 0.000 0.245 86 A C 1.068 178.498 177.584 -0.257 0.000 1.072 86 A CA -0.075 51.632 52.037 -0.550 0.000 0.761 86 A CB -0.001 18.376 19.000 -1.037 0.000 1.004 86 A HN 0.883 nan 8.150 nan 0.000 0.499 87 D N 1.183 121.503 120.400 -0.133 0.000 2.218 87 D HA -0.142 4.499 4.640 0.000 0.000 0.204 87 D C 0.986 177.259 176.300 -0.045 0.000 0.976 87 D CA 1.730 55.695 54.000 -0.057 0.000 0.853 87 D CB 0.043 40.835 40.800 -0.015 0.000 0.939 87 D HN 0.806 nan 8.370 nan 0.000 0.481 88 D N -0.853 119.512 120.400 -0.058 0.000 2.328 88 D HA 0.072 4.712 4.640 0.000 0.000 0.226 88 D C 1.430 177.717 176.300 -0.022 0.000 1.066 88 D CA 0.655 54.641 54.000 -0.023 0.000 0.861 88 D CB -0.334 40.466 40.800 -0.000 0.000 0.912 88 D HN 0.141 nan 8.370 nan 0.000 0.521 89 G N 0.572 109.339 108.800 -0.054 0.000 2.168 89 G HA2 -0.376 3.584 3.960 0.000 0.000 0.257 89 G HA3 -0.376 3.584 3.960 0.000 0.000 0.257 89 G C 1.112 176.012 174.900 -0.000 0.000 0.997 89 G CA 0.989 46.077 45.100 -0.021 0.000 0.708 89 G HN 0.645 nan 8.290 nan 0.000 0.520 90 S N -0.950 114.739 115.700 -0.018 0.000 2.461 90 S HA 0.512 4.982 4.470 0.000 0.000 0.228 90 S C 0.645 175.384 174.600 0.232 0.000 1.005 90 S CA 1.142 59.405 58.200 0.106 0.000 0.942 90 S CB -0.174 63.133 63.200 0.178 0.000 0.776 90 S HN 1.918 nan 8.310 nan 0.000 0.514 91 F N -0.251 119.725 119.950 0.043 0.000 2.807 91 F HA 0.728 5.255 4.527 0.000 0.000 0.316 91 F C -1.627 174.186 175.800 0.021 0.000 1.162 91 F CA -2.052 55.974 58.000 0.043 0.000 0.910 91 F CB 0.815 39.834 39.000 0.032 0.000 1.314 91 F HN 0.104 nan 8.300 nan 0.000 0.454 92 I N 0.127 120.892 120.570 0.326 0.000 2.828 92 I HA 1.056 5.226 4.170 0.000 0.000 0.302 92 I C -1.024 175.301 176.117 0.347 0.000 1.101 92 I CA -1.133 60.250 61.300 0.138 0.000 1.031 92 I CB 1.882 39.856 38.000 -0.043 0.000 1.231 92 I HN 1.242 nan 8.210 nan 0.000 0.427 93 A N 2.701 125.653 122.820 0.220 0.000 2.581 93 A HA 0.862 5.182 4.320 0.000 0.000 0.290 93 A C -1.543 176.130 177.584 0.149 0.000 1.119 93 A CA -0.520 51.628 52.037 0.185 0.000 0.670 93 A CB 1.621 20.740 19.000 0.198 0.000 1.280 93 A HN 1.161 nan 8.150 nan 0.000 0.425 94 H N -1.460 117.674 119.070 0.106 0.000 3.046 94 H HA 0.789 5.345 4.556 0.000 0.000 0.361 94 H C -0.711 174.554 175.328 -0.106 0.000 1.235 94 H CA -0.672 55.383 56.048 0.013 0.000 1.146 94 H CB 1.777 31.562 29.762 0.038 0.000 1.859 94 H HN 1.164 nan 8.280 nan 0.000 0.548 95 A N 2.077 124.869 122.820 -0.047 0.000 2.260 95 A HA 0.535 4.855 4.320 0.000 0.000 0.314 95 A C -0.261 177.044 177.584 -0.465 0.000 1.257 95 A CA -0.235 51.639 52.037 -0.271 0.000 0.871 95 A CB 1.268 20.123 19.000 -0.242 0.000 1.166 95 A HN 0.661 nan 8.150 nan 0.000 0.522 96 S N 0.858 116.090 115.700 -0.781 0.000 2.704 96 S HA 0.886 5.356 4.470 0.000 0.000 0.296 96 S C -0.580 173.658 174.600 -0.603 0.000 1.138 96 S CA -0.328 57.394 58.200 -0.798 0.000 0.875 96 S CB 1.776 64.339 63.200 -1.061 0.000 1.151 96 S HN 0.796 nan 8.310 nan 0.000 0.500 97 T N 1.452 115.875 114.554 -0.219 0.000 2.991 97 T HA 0.603 4.953 4.350 0.000 0.000 0.303 97 T C -0.893 173.838 174.700 0.051 0.000 1.015 97 T CA -0.530 61.540 62.100 -0.051 0.000 1.007 97 T CB 1.147 70.012 68.868 -0.005 0.000 1.034 97 T HN 0.926 nan 8.240 nan 0.000 0.446 98 V N 0.250 120.123 119.914 -0.069 0.000 3.126 98 V HA 0.950 5.070 4.120 0.000 0.000 0.314 98 V C -1.503 174.302 176.094 -0.482 0.000 1.138 98 V CA -1.188 61.063 62.300 -0.081 0.000 1.034 98 V CB 1.828 33.669 31.823 0.029 0.000 1.075 98 V HN 0.737 nan 8.190 nan 0.000 0.442 99 F N 0.044 120.006 119.950 0.019 0.000 2.588 99 F HA 0.598 5.125 4.527 0.000 0.000 0.314 99 F C 1.509 177.299 175.800 -0.017 0.000 1.069 99 F CA -0.067 57.928 58.000 -0.008 0.000 0.931 99 F CB 2.534 41.513 39.000 -0.035 0.000 1.260 99 F HN 0.680 nan 8.300 nan 0.000 0.465 100 S N 0.371 116.157 115.700 0.144 0.000 2.423 100 S HA 0.021 4.491 4.470 0.000 0.000 0.231 100 S C 0.912 175.552 174.600 0.066 0.000 1.014 100 S CA 0.787 59.028 58.200 0.068 0.000 0.965 100 S CB -0.095 63.131 63.200 0.042 0.000 0.785 100 S HN 0.493 nan 8.310 nan 0.000 0.495 101 R N 0.569 121.121 120.500 0.086 0.000 2.835 101 R HA 0.516 4.856 4.340 0.000 0.000 0.290 101 R C -0.032 176.281 176.300 0.021 0.000 1.410 101 R CA -0.150 55.973 56.100 0.038 0.000 1.590 101 R CB -0.680 29.628 30.300 0.013 0.000 1.288 101 R HN 0.382 nan 8.270 nan 0.000 0.637 102 I N -0.249 120.351 120.570 0.051 0.000 4.773 102 I HA -0.490 3.680 4.170 0.000 0.000 0.042 102 I C 1.146 177.244 176.117 -0.031 0.000 0.630 102 I CA 2.527 63.842 61.300 0.024 0.000 0.606 102 I CB -1.112 36.873 38.000 -0.026 0.000 0.584 102 I HN 0.435 nan 8.210 nan 0.000 0.154 103 A N 1.033 123.731 122.820 -0.203 0.000 2.585 103 A HA 0.562 4.883 4.320 0.000 0.000 0.266 103 A C 0.575 177.726 177.584 -0.722 0.000 1.178 103 A CA 0.379 52.079 52.037 -0.562 0.000 0.966 103 A CB 0.052 18.787 19.000 -0.442 0.000 1.170 103 A HN 0.561 nan 8.150 nan 0.000 0.558 104 R N -2.616 117.677 120.500 -0.345 0.000 2.831 104 R HA 0.772 5.112 4.340 0.000 0.000 0.266 104 R C 0.388 176.715 176.300 0.045 0.000 1.051 104 R CA -0.315 55.672 56.100 -0.188 0.000 0.943 104 R CB 0.283 30.502 30.300 -0.135 0.000 1.228 104 R HN 1.234 nan 8.270 nan 0.000 0.467 105 G N 0.551 109.399 108.800 0.079 0.000 2.582 105 G HA2 -0.173 3.787 3.960 0.000 0.000 0.222 105 G HA3 -0.173 3.787 3.960 0.000 0.000 0.222 105 G C -1.156 173.841 174.900 0.161 0.000 1.311 105 G CA -0.267 44.895 45.100 0.102 0.000 0.915 105 G HN 0.955 nan 8.290 nan 0.000 0.528 106 E N 0.020 120.279 120.200 0.099 0.000 2.373 106 E HA 0.463 4.813 4.350 0.000 0.000 0.267 106 E C 0.542 177.157 176.600 0.024 0.000 1.032 106 E CA -0.449 55.990 56.400 0.065 0.000 0.889 106 E CB 1.181 30.889 29.700 0.013 0.000 0.984 106 E HN 0.694 nan 8.360 nan 0.000 0.425 107 R N 1.958 122.428 120.500 -0.049 0.000 2.349 107 R HA 0.234 4.575 4.340 0.000 0.000 0.299 107 R C -1.069 175.078 176.300 -0.255 0.000 1.027 107 R CA -0.256 55.633 56.100 -0.350 0.000 0.958 107 R CB 1.255 31.395 30.300 -0.266 0.000 1.047 107 R HN 0.592 nan 8.270 nan 0.000 0.468 108 T N 3.723 118.096 114.554 -0.302 0.000 2.840 108 T HA 0.230 4.580 4.350 0.000 0.000 0.287 108 T C -1.388 173.282 174.700 -0.049 0.000 0.991 108 T CA -0.768 61.247 62.100 -0.142 0.000 0.964 108 T CB 1.343 70.138 68.868 -0.121 0.000 0.954 108 T HN 0.510 nan 8.240 nan 0.000 0.438 109 D N 2.695 123.065 120.400 -0.050 0.000 2.168 109 D HA 0.583 5.223 4.640 0.000 0.000 0.246 109 D C -0.547 175.761 176.300 0.015 0.000 1.050 109 D CA 0.020 53.973 54.000 -0.079 0.000 0.857 109 D CB 1.199 41.884 40.800 -0.193 0.000 1.169 109 D HN 0.591 nan 8.370 nan 0.000 0.453 110 Y N -1.497 118.691 120.300 -0.187 0.000 2.656 110 Y HA 0.657 5.207 4.550 0.000 0.000 0.334 110 Y C -1.669 174.165 175.900 -0.110 0.000 1.179 110 Y CA -1.312 56.704 58.100 -0.141 0.000 1.050 110 Y CB 0.609 39.010 38.460 -0.099 0.000 1.308 110 Y HN 0.068 nan 8.280 nan 0.000 0.456 111 V N 1.898 121.792 119.914 -0.034 0.000 2.495 111 V HA 0.455 4.575 4.120 0.000 0.000 0.298 111 V C -0.690 175.438 176.094 0.057 0.000 1.031 111 V CA -0.702 61.568 62.300 -0.051 0.000 0.871 111 V CB 1.504 33.315 31.823 -0.020 0.000 0.988 111 V HN 0.818 nan 8.190 nan 0.000 0.432 112 E N 2.734 122.968 120.200 0.056 0.000 2.210 112 E HA 0.629 4.979 4.350 0.000 0.000 0.266 112 E C -1.503 174.849 176.600 -0.413 0.000 0.883 112 E CA -0.538 55.762 56.400 -0.166 0.000 0.761 112 E CB 2.602 32.211 29.700 -0.152 0.000 1.156 112 E HN 0.449 nan 8.360 nan 0.000 0.412 113 V N 4.055 123.669 119.914 -0.501 0.000 2.513 113 V HA 0.484 4.604 4.120 0.000 0.000 0.299 113 V C -0.764 175.005 176.094 -0.541 0.000 1.035 113 V CA -0.582 61.495 62.300 -0.371 0.000 0.889 113 V CB 0.813 32.460 31.823 -0.295 0.000 0.988 113 V HN 0.513 nan 8.190 nan 0.000 0.440 114 F N 1.389 121.341 119.950 0.003 0.000 2.546 114 F HA 0.415 4.942 4.527 0.000 0.000 0.320 114 F C 0.264 176.102 175.800 0.064 0.000 1.076 114 F CA -0.856 57.150 58.000 0.010 0.000 0.928 114 F CB 1.409 40.396 39.000 -0.022 0.000 1.189 114 F HN 0.448 nan 8.300 nan 0.000 0.465 115 D N 3.305 123.851 120.400 0.244 0.000 2.348 115 D HA 0.139 4.779 4.640 0.000 0.000 0.253 115 D C -1.947 174.459 176.300 0.176 0.000 1.161 115 D CA -1.588 52.517 54.000 0.174 0.000 0.876 115 D CB 1.873 42.743 40.800 0.118 0.000 1.160 115 D HN 0.187 nan 8.370 nan 0.000 0.459 116 P HA -0.075 nan 4.420 nan 0.000 0.228 116 P C 1.076 178.432 177.300 0.093 0.000 1.151 116 P CA 0.396 63.579 63.100 0.140 0.000 0.770 116 P CB 0.512 32.292 31.700 0.133 0.000 0.786 117 V N -1.179 118.781 119.914 0.078 0.000 2.806 117 V HA -0.060 4.060 4.120 0.000 0.000 0.239 117 V C 2.349 178.467 176.094 0.041 0.000 1.113 117 V CA 2.047 64.377 62.300 0.049 0.000 1.137 117 V CB -1.218 30.632 31.823 0.044 0.000 0.865 117 V HN 0.178 nan 8.190 nan 0.000 0.482 118 T N -2.752 111.834 114.554 0.053 0.000 3.067 118 T HA 0.049 4.399 4.350 0.000 0.000 0.257 118 T C 1.124 175.856 174.700 0.052 0.000 1.105 118 T CA 0.307 62.434 62.100 0.046 0.000 1.104 118 T CB 0.172 69.070 68.868 0.050 0.000 0.925 118 T HN 0.116 nan 8.240 nan 0.000 0.498 119 L N -0.781 120.487 121.223 0.074 0.000 4.625 119 L HA -0.093 4.247 4.340 0.000 0.000 0.428 119 L C -0.199 176.769 176.870 0.163 0.000 1.129 119 L CA 0.136 55.017 54.840 0.067 0.000 0.978 119 L CB -2.115 39.927 42.059 -0.029 0.000 2.043 119 L HN 0.367 nan 8.230 nan 0.000 0.847 120 L N 0.695 122.025 121.223 0.178 0.000 2.395 120 L HA 0.463 4.803 4.340 0.000 0.000 0.269 120 L C -1.635 175.378 176.870 0.238 0.000 1.133 120 L CA -1.601 53.352 54.840 0.188 0.000 0.812 120 L CB 0.103 42.220 42.059 0.097 0.000 1.125 120 L HN -0.172 nan 8.230 nan 0.000 0.452 121 P HA 0.184 nan 4.420 nan 0.000 0.276 121 P C 0.208 177.447 177.300 -0.103 0.000 1.243 121 P CA -0.095 62.932 63.100 -0.122 0.000 0.768 121 P CB 0.509 32.133 31.700 -0.126 0.000 0.856 122 T N -0.019 114.441 114.554 -0.155 0.000 3.023 122 T HA 0.562 4.912 4.350 0.000 0.000 0.253 122 T C 0.414 175.040 174.700 -0.125 0.000 1.038 122 T CA -0.128 61.912 62.100 -0.100 0.000 0.962 122 T CB 0.191 69.017 68.868 -0.071 0.000 1.018 122 T HN 0.444 nan 8.240 nan 0.000 0.521 123 A N 0.657 123.370 122.820 -0.178 0.000 2.577 123 A HA 0.605 4.925 4.320 0.000 0.000 0.297 123 A C -2.103 175.395 177.584 -0.144 0.000 1.060 123 A CA -0.702 51.250 52.037 -0.142 0.000 0.697 123 A CB 1.515 20.429 19.000 -0.143 0.000 1.281 123 A HN 0.129 nan 8.150 nan 0.000 0.402 124 D N 2.407 122.760 120.400 -0.078 0.000 2.402 124 D HA 0.476 5.116 4.640 0.000 0.000 0.252 124 D C -1.281 175.022 176.300 0.005 0.000 1.294 124 D CA 0.028 54.011 54.000 -0.028 0.000 0.948 124 D CB 0.798 41.564 40.800 -0.058 0.000 1.202 124 D HN 0.455 nan 8.370 nan 0.000 0.561 125 I N 2.807 123.404 120.570 0.045 0.000 2.354 125 I HA 0.225 4.396 4.170 0.000 0.000 0.286 125 I C 0.604 176.766 176.117 0.076 0.000 1.007 125 I CA -0.790 60.541 61.300 0.052 0.000 1.167 125 I CB 1.672 39.705 38.000 0.055 0.000 1.320 125 I HN 0.238 nan 8.210 nan 0.000 0.458 126 E N 7.117 127.345 120.200 0.046 0.000 2.338 126 E HA 0.327 4.677 4.350 0.000 0.000 0.272 126 E C -1.185 175.386 176.600 -0.048 0.000 1.029 126 E CA -0.476 55.934 56.400 0.017 0.000 0.872 126 E CB 0.899 30.587 29.700 -0.020 0.000 1.015 126 E HN 0.529 nan 8.360 nan 0.000 0.417 127 L N 6.659 127.805 121.223 -0.127 0.000 2.265 127 L HA 0.393 4.733 4.340 0.000 0.000 0.289 127 L C -2.125 174.541 176.870 -0.340 0.000 1.033 127 L CA -2.404 52.252 54.840 -0.307 0.000 0.814 127 L CB 1.223 43.081 42.059 -0.335 0.000 1.203 127 L HN 0.481 nan 8.230 nan 0.000 0.423 128 P HA -0.002 nan 4.420 nan 0.000 0.265 128 P C -0.500 176.659 177.300 -0.235 0.000 1.193 128 P CA 0.123 63.029 63.100 -0.323 0.000 0.765 128 P CB 0.310 31.796 31.700 -0.357 0.000 0.823 129 D N 1.575 121.896 120.400 -0.132 0.000 2.772 129 D HA -0.229 4.411 4.640 0.000 0.000 0.233 129 D C -0.015 176.249 176.300 -0.061 0.000 1.143 129 D CA 1.321 55.274 54.000 -0.078 0.000 0.700 129 D CB -1.756 39.009 40.800 -0.057 0.000 1.076 129 D HN 0.704 nan 8.370 nan 0.000 0.430 130 A N -0.445 122.327 122.820 -0.080 0.000 2.103 130 A HA -0.169 4.151 4.320 0.000 0.000 0.269 130 A C -0.500 177.077 177.584 -0.011 0.000 1.346 130 A CA 0.905 52.906 52.037 -0.060 0.000 0.755 130 A CB -0.622 18.359 19.000 -0.032 0.000 1.146 130 A HN 0.364 nan 8.150 nan 0.000 0.330 131 P HA -0.013 nan 4.420 nan 0.000 0.251 131 P C 0.468 177.887 177.300 0.199 0.000 1.223 131 P CA 0.194 63.365 63.100 0.119 0.000 0.796 131 P CB 0.182 32.019 31.700 0.229 0.000 1.068 132 R N 0.254 120.792 120.500 0.063 0.000 2.640 132 R HA 0.127 4.467 4.340 0.000 0.000 0.270 132 R C 0.069 176.521 176.300 0.252 0.000 1.024 132 R CA -0.263 55.898 56.100 0.100 0.000 1.085 132 R CB -0.002 30.251 30.300 -0.080 0.000 0.963 132 R HN 0.050 nan 8.270 nan 0.000 0.426 133 F N 4.415 124.441 119.950 0.127 0.000 2.390 133 F HA 0.223 4.750 4.527 0.000 0.000 0.361 133 F C -0.521 175.300 175.800 0.035 0.000 1.124 133 F CA -1.199 56.885 58.000 0.139 0.000 1.149 133 F CB 0.257 39.415 39.000 0.262 0.000 1.160 133 F HN 0.276 nan 8.300 nan 0.000 0.501 134 L N 8.097 129.309 121.223 -0.018 0.000 2.295 134 L HA 0.546 4.886 4.340 0.000 0.000 0.288 134 L C -0.264 176.267 176.870 -0.565 0.000 1.079 134 L CA -0.560 54.121 54.840 -0.265 0.000 0.830 134 L CB 0.738 42.766 42.059 -0.050 0.000 1.200 134 L HN 0.511 nan 8.230 nan 0.000 0.438 135 V N 2.276 121.776 119.914 -0.689 0.000 3.216 135 V HA 0.659 4.779 4.120 0.000 0.000 0.302 135 V C 0.199 176.040 176.094 -0.421 0.000 1.286 135 V CA -0.467 61.406 62.300 -0.711 0.000 1.048 135 V CB 2.333 33.356 31.823 -1.332 0.000 1.081 135 V HN 0.701 nan 8.190 nan 0.000 0.442 136 G N 1.916 110.628 108.800 -0.147 0.000 2.287 136 G HA2 0.259 4.219 3.960 0.000 0.000 0.235 136 G HA3 0.259 4.219 3.960 0.000 0.000 0.235 136 G C 0.182 175.097 174.900 0.025 0.000 1.258 136 G CA 0.616 45.831 45.100 0.192 0.000 0.884 136 G HN 1.058 nan 8.290 nan 0.000 0.518 137 T N 3.055 117.767 114.554 0.262 0.000 2.758 137 T HA 0.076 4.426 4.350 0.000 0.000 0.281 137 T C -0.648 174.358 174.700 0.510 0.000 0.963 137 T CA 0.750 63.004 62.100 0.256 0.000 1.201 137 T CB -0.262 68.753 68.868 0.244 0.000 0.906 137 T HN 0.301 nan 8.240 nan 0.000 0.528 138 Y N 3.942 124.293 120.300 0.085 0.000 2.334 138 Y HA 0.335 4.885 4.550 0.000 0.000 0.336 138 Y C -1.742 174.133 175.900 -0.042 0.000 0.960 138 Y CA -3.611 54.430 58.100 -0.098 0.000 1.164 138 Y CB 1.026 39.377 38.460 -0.182 0.000 1.155 138 Y HN 0.419 nan 8.280 nan 0.000 0.478 139 P HA -0.194 nan 4.420 nan 0.000 0.216 139 P C 0.355 177.401 177.300 -0.422 0.000 1.154 139 P CA 2.032 64.998 63.100 -0.222 0.000 0.865 139 P CB 0.097 31.599 31.700 -0.331 0.000 0.789 140 W N -2.137 119.254 121.300 0.151 0.000 3.364 140 W HA 0.220 4.881 4.660 0.000 0.000 0.397 140 W C 1.316 177.833 176.519 -0.003 0.000 1.107 140 W CA -0.155 57.229 57.345 0.064 0.000 1.892 140 W CB -0.454 29.003 29.460 -0.005 0.000 1.027 140 W HN -0.091 nan 8.180 nan 0.000 0.761 141 M N -0.304 119.379 119.600 0.138 0.000 2.371 141 M HA 0.197 4.677 4.480 0.000 0.000 0.246 141 M C -0.119 176.276 176.300 0.158 0.000 1.103 141 M CA 0.871 56.249 55.300 0.131 0.000 1.010 141 M CB -0.245 32.454 32.600 0.165 0.000 1.457 141 M HN -0.328 nan 8.290 nan 0.000 0.486 142 T N 0.114 114.725 114.554 0.094 0.000 3.293 142 T HA 0.461 4.811 4.350 0.000 0.000 0.320 142 T C -0.710 174.017 174.700 0.045 0.000 0.995 142 T CA -0.469 61.693 62.100 0.105 0.000 1.041 142 T CB 1.912 70.836 68.868 0.093 0.000 1.058 142 T HN 0.005 nan 8.240 nan 0.000 0.453 143 S N 2.236 117.994 115.700 0.096 0.000 2.588 143 S HA 0.776 5.247 4.470 0.000 0.000 0.275 143 S C -1.378 173.329 174.600 0.179 0.000 1.130 143 S CA -0.858 57.435 58.200 0.155 0.000 0.855 143 S CB 1.600 65.016 63.200 0.361 0.000 1.116 143 S HN 0.415 nan 8.310 nan 0.000 0.472 144 L N 2.521 123.878 121.223 0.224 0.000 2.322 144 L HA 0.549 4.889 4.340 0.000 0.000 0.279 144 L C 0.805 177.836 176.870 0.268 0.000 1.036 144 L CA -0.093 54.884 54.840 0.229 0.000 0.807 144 L CB 1.232 43.408 42.059 0.195 0.000 1.226 144 L HN 0.967 nan 8.230 nan 0.000 0.433 145 T N 0.813 115.516 114.554 0.249 0.000 2.860 145 T HA 0.237 4.587 4.350 0.000 0.000 0.299 145 T C -1.752 173.079 174.700 0.218 0.000 1.045 145 T CA -1.286 60.967 62.100 0.255 0.000 1.071 145 T CB 0.513 69.526 68.868 0.241 0.000 0.985 145 T HN 0.553 nan 8.240 nan 0.000 0.537 146 P HA -0.144 nan 4.420 nan 0.000 0.220 146 P C 0.829 178.204 177.300 0.125 0.000 1.144 146 P CA 1.249 64.440 63.100 0.152 0.000 0.800 146 P CB -0.011 31.771 31.700 0.136 0.000 0.772 147 D N -1.234 119.245 120.400 0.132 0.000 2.347 147 D HA 0.032 4.672 4.640 0.000 0.000 0.213 147 D C 1.560 177.953 176.300 0.154 0.000 0.985 147 D CA 0.827 54.898 54.000 0.119 0.000 0.879 147 D CB -1.156 39.706 40.800 0.103 0.000 0.919 147 D HN 0.245 nan 8.370 nan 0.000 0.526 148 G N 0.814 109.729 108.800 0.192 0.000 2.155 148 G HA2 -0.382 3.578 3.960 0.000 0.000 0.257 148 G HA3 -0.382 3.578 3.960 0.000 0.000 0.257 148 G C 0.964 176.052 174.900 0.314 0.000 0.983 148 G CA 0.639 45.917 45.100 0.296 0.000 0.676 148 G HN 0.482 nan 8.290 nan 0.000 0.528 149 K N -0.530 119.987 120.400 0.194 0.000 2.352 149 K HA 0.168 4.488 4.320 0.000 0.000 0.194 149 K C 0.513 177.180 176.600 0.112 0.000 1.038 149 K CA 0.946 57.306 56.287 0.123 0.000 1.023 149 K CB 0.505 33.061 32.500 0.093 0.000 0.840 149 K HN 0.348 nan 8.250 nan 0.000 0.519 150 T N 1.103 115.752 114.554 0.158 0.000 2.876 150 T HA 0.426 4.776 4.350 0.000 0.000 0.289 150 T C -1.323 173.480 174.700 0.171 0.000 1.014 150 T CA -0.668 61.525 62.100 0.156 0.000 0.986 150 T CB 2.074 71.064 68.868 0.203 0.000 1.021 150 T HN 0.009 nan 8.240 nan 0.000 0.458 151 L N 3.725 125.035 121.223 0.145 0.000 2.341 151 L HA 0.733 5.073 4.340 0.000 0.000 0.278 151 L C -1.660 175.284 176.870 0.124 0.000 1.005 151 L CA -0.905 54.028 54.840 0.156 0.000 0.818 151 L CB 0.869 43.027 42.059 0.166 0.000 1.259 151 L HN 0.574 nan 8.230 nan 0.000 0.418 152 L N 5.513 126.780 121.223 0.073 0.000 2.341 152 L HA 0.593 4.933 4.340 0.000 0.000 0.278 152 L C -0.882 176.010 176.870 0.036 0.000 1.005 152 L CA -0.634 54.157 54.840 -0.081 0.000 0.818 152 L CB 1.650 43.527 42.059 -0.303 0.000 1.259 152 L HN 0.577 nan 8.230 nan 0.000 0.418 153 F N 0.998 120.921 119.950 -0.045 0.000 2.588 153 F HA 0.599 5.126 4.527 0.000 0.000 0.314 153 F C -1.130 174.711 175.800 0.067 0.000 1.069 153 F CA -1.256 56.760 58.000 0.026 0.000 0.931 153 F CB 1.070 40.096 39.000 0.043 0.000 1.260 153 F HN 0.271 nan 8.300 nan 0.000 0.465 154 Y N 2.288 122.668 120.300 0.135 0.000 2.334 154 Y HA 0.427 4.977 4.550 0.000 0.000 0.328 154 Y C -0.534 175.488 175.900 0.204 0.000 1.130 154 Y CA -0.521 57.615 58.100 0.060 0.000 1.163 154 Y CB 1.352 39.880 38.460 0.114 0.000 1.207 154 Y HN 0.856 nan 8.280 nan 0.000 0.471 155 Q N 5.579 124.968 119.800 -0.685 0.000 2.340 155 Q HA 0.236 4.576 4.340 0.000 0.000 0.268 155 Q C -1.040 174.390 176.000 -0.949 0.000 1.031 155 Q CA -0.561 54.972 55.803 -0.451 0.000 0.804 155 Q CB 1.171 29.763 28.738 -0.243 0.000 1.286 155 Q HN 0.876 nan 8.270 nan 0.000 0.448 156 F N 2.273 121.792 119.950 -0.719 0.000 2.343 156 F HA 0.333 4.860 4.527 0.000 0.000 0.286 156 F C 0.369 176.002 175.800 -0.278 0.000 1.057 156 F CA 0.342 57.963 58.000 -0.631 0.000 1.365 156 F CB 0.792 39.182 39.000 -1.017 0.000 1.114 156 F HN 0.465 nan 8.300 nan 0.000 0.545 157 S N 0.766 116.363 115.700 -0.171 0.000 2.536 157 S HA 0.430 4.900 4.470 0.000 0.000 0.298 157 S C -1.810 172.739 174.600 -0.085 0.000 1.083 157 S CA -1.458 56.640 58.200 -0.169 0.000 0.995 157 S CB 1.417 64.643 63.200 0.043 0.000 1.058 157 S HN 0.110 nan 8.310 nan 0.000 0.488 158 P HA 0.276 nan 4.420 nan 0.000 0.241 158 P C -0.165 177.028 177.300 -0.178 0.000 1.191 158 P CA 0.231 63.263 63.100 -0.114 0.000 0.771 158 P CB 0.132 31.795 31.700 -0.063 0.000 0.929 159 A N 0.455 123.147 122.820 -0.213 0.000 2.604 159 A HA 0.605 4.925 4.320 0.000 0.000 0.295 159 A C -3.069 174.345 177.584 -0.284 0.000 1.067 159 A CA -1.615 50.286 52.037 -0.228 0.000 0.683 159 A CB 0.941 19.854 19.000 -0.145 0.000 1.281 159 A HN -0.201 nan 8.150 nan 0.000 0.407 160 P HA 0.418 nan 4.420 nan 0.000 0.267 160 P C -0.330 176.811 177.300 -0.265 0.000 1.209 160 P CA 0.592 63.503 63.100 -0.315 0.000 0.763 160 P CB 1.091 32.681 31.700 -0.182 0.000 0.816 161 A N 3.242 125.834 122.820 -0.381 0.000 2.612 161 A HA 0.611 4.931 4.320 0.000 0.000 0.293 161 A C -1.440 175.953 177.584 -0.318 0.000 1.075 161 A CA -0.581 51.299 52.037 -0.261 0.000 0.680 161 A CB 1.561 20.435 19.000 -0.210 0.000 1.279 161 A HN 0.268 nan 8.150 nan 0.000 0.411 162 V N 1.092 120.853 119.914 -0.255 0.000 2.444 162 V HA 0.649 4.769 4.120 0.000 0.000 0.294 162 V C 0.788 176.569 176.094 -0.521 0.000 1.022 162 V CA -0.037 62.038 62.300 -0.375 0.000 0.850 162 V CB 1.611 33.265 31.823 -0.283 0.000 0.992 162 V HN 1.354 nan 8.190 nan 0.000 0.426 163 G N 3.341 111.568 108.800 -0.955 0.000 2.420 163 G HA2 0.534 4.494 3.960 0.000 0.000 0.284 163 G HA3 0.534 4.494 3.960 0.000 0.000 0.284 163 G C -0.765 173.813 174.900 -0.537 0.000 1.177 163 G CA -0.311 44.289 45.100 -0.832 0.000 0.841 163 G HN 0.560 nan 8.290 nan 0.000 0.527 164 V N 2.274 121.976 119.914 -0.352 0.000 2.357 164 V HA 0.355 4.475 4.120 0.000 0.000 0.284 164 V C -0.190 175.805 176.094 -0.164 0.000 1.018 164 V CA -0.628 61.513 62.300 -0.264 0.000 0.841 164 V CB 1.401 33.046 31.823 -0.296 0.000 0.991 164 V HN 0.499 nan 8.190 nan 0.000 0.437 165 V N 3.612 123.550 119.914 0.039 0.000 2.417 165 V HA 0.381 4.501 4.120 0.000 0.000 0.291 165 V C -0.304 175.827 176.094 0.062 0.000 1.024 165 V CA -0.570 61.792 62.300 0.103 0.000 0.861 165 V CB 1.983 33.939 31.823 0.221 0.000 0.985 165 V HN 0.898 nan 8.190 nan 0.000 0.436 166 D N 4.288 124.708 120.400 0.033 0.000 2.411 166 D HA 0.272 4.912 4.640 0.000 0.000 0.225 166 D C 0.871 177.176 176.300 0.008 0.000 1.156 166 D CA -0.063 53.953 54.000 0.027 0.000 0.874 166 D CB 1.160 41.969 40.800 0.014 0.000 1.034 166 D HN 0.432 nan 8.370 nan 0.000 0.502 167 L N 2.757 123.974 121.223 -0.010 0.000 2.156 167 L HA -0.011 4.329 4.340 0.000 0.000 0.208 167 L C 2.209 179.019 176.870 -0.100 0.000 1.095 167 L CA 0.595 55.382 54.840 -0.088 0.000 0.770 167 L CB -0.156 41.799 42.059 -0.174 0.000 0.914 167 L HN 0.490 nan 8.230 nan 0.000 0.439 168 E N 0.672 120.841 120.200 -0.052 0.000 2.047 168 E HA -0.169 4.182 4.350 0.000 0.000 0.191 168 E C 2.070 178.651 176.600 -0.031 0.000 0.987 168 E CA 1.212 57.589 56.400 -0.040 0.000 0.799 168 E CB -0.096 29.600 29.700 -0.006 0.000 0.752 168 E HN 0.410 nan 8.360 nan 0.000 0.449 169 G N 0.011 108.801 108.800 -0.016 0.000 2.880 169 G HA2 -0.087 3.873 3.960 0.000 0.000 0.209 169 G HA3 -0.087 3.873 3.960 0.000 0.000 0.209 169 G C -0.117 174.776 174.900 -0.011 0.000 1.157 169 G CA 0.106 45.201 45.100 -0.009 0.000 0.779 169 G HN 0.207 nan 8.290 nan 0.000 0.539 170 K N -0.949 119.438 120.400 -0.022 0.000 3.393 170 K HA -0.074 4.246 4.320 0.000 0.000 0.272 170 K C -0.133 176.476 176.600 0.015 0.000 1.004 170 K CA 0.262 56.537 56.287 -0.020 0.000 0.764 170 K CB -1.822 30.657 32.500 -0.034 0.000 1.373 170 K HN 0.698 nan 8.250 nan 0.000 0.458 171 A N 0.689 123.532 122.820 0.039 0.000 2.589 171 A HA 0.639 4.959 4.320 0.000 0.000 0.296 171 A C -1.125 176.533 177.584 0.124 0.000 1.062 171 A CA -0.910 51.175 52.037 0.080 0.000 0.686 171 A CB 0.832 19.866 19.000 0.057 0.000 1.282 171 A HN 0.281 nan 8.150 nan 0.000 0.404 172 F N 1.453 121.427 119.950 0.040 0.000 2.484 172 F HA 0.542 5.069 4.527 0.000 0.000 0.360 172 F C 0.879 176.712 175.800 0.054 0.000 1.101 172 F CA 0.353 58.392 58.000 0.065 0.000 1.251 172 F CB 1.131 40.173 39.000 0.071 0.000 1.132 172 F HN 0.641 nan 8.300 nan 0.000 0.570 173 K N 3.994 123.930 120.400 -0.773 0.000 2.214 173 K HA 0.305 4.626 4.320 0.000 0.000 0.210 173 K C -0.471 175.697 176.600 -0.721 0.000 1.036 173 K CA 0.755 56.718 56.287 -0.540 0.000 0.958 173 K CB 0.234 32.557 32.500 -0.294 0.000 0.973 173 K HN 0.791 nan 8.250 nan 0.000 0.466 174 R N -1.480 118.431 120.500 -0.982 0.000 2.741 174 R HA 0.357 4.697 4.340 0.000 0.000 0.276 174 R C -1.237 174.864 176.300 -0.332 0.000 1.028 174 R CA -0.836 54.962 56.100 -0.504 0.000 0.865 174 R CB 0.334 30.512 30.300 -0.203 0.000 1.268 174 R HN -0.172 nan 8.270 nan 0.000 0.475 175 M N 1.769 121.359 119.600 -0.017 0.000 2.238 175 M HA 0.379 4.859 4.480 0.000 0.000 0.350 175 M C -1.049 175.199 176.300 -0.086 0.000 1.138 175 M CA -1.088 54.204 55.300 -0.014 0.000 1.040 175 M CB 1.175 33.823 32.600 0.080 0.000 1.639 175 M HN 0.468 nan 8.290 nan 0.000 0.451 176 L N 3.528 124.666 121.223 -0.142 0.000 2.282 176 L HA 0.335 4.675 4.340 0.000 0.000 0.288 176 L C -0.006 176.817 176.870 -0.078 0.000 1.033 176 L CA -0.158 54.619 54.840 -0.104 0.000 0.807 176 L CB 0.740 42.725 42.059 -0.122 0.000 1.209 176 L HN 0.494 nan 8.230 nan 0.000 0.423 177 D N 2.953 123.320 120.400 -0.054 0.000 2.348 177 D HA 0.394 5.034 4.640 0.000 0.000 0.253 177 D C 0.004 176.280 176.300 -0.040 0.000 1.161 177 D CA 0.193 54.161 54.000 -0.053 0.000 0.876 177 D CB 1.707 42.482 40.800 -0.042 0.000 1.160 177 D HN 0.309 nan 8.370 nan 0.000 0.459 178 V N 0.482 120.372 119.914 -0.040 0.000 3.126 178 V HA 0.713 4.833 4.120 0.000 0.000 0.314 178 V C -2.699 173.380 176.094 -0.025 0.000 1.138 178 V CA -2.121 60.168 62.300 -0.019 0.000 1.034 178 V CB 1.477 33.321 31.823 0.035 0.000 1.075 178 V HN 0.221 nan 8.190 nan 0.000 0.442 179 P HA 0.270 nan 4.420 nan 0.000 0.286 179 P C -0.793 176.488 177.300 -0.033 0.000 1.293 179 P CA -0.360 62.748 63.100 0.013 0.000 0.770 179 P CB 0.228 31.988 31.700 0.100 0.000 1.206 180 D N 0.312 120.699 120.400 -0.021 0.000 2.541 180 D HA 0.095 4.735 4.640 0.000 0.000 0.231 180 D C -0.343 175.858 176.300 -0.166 0.000 1.163 180 D CA 0.523 54.475 54.000 -0.080 0.000 1.077 180 D CB -0.730 40.097 40.800 0.046 0.000 1.110 180 D HN 0.196 nan 8.370 nan 0.000 0.499 181 c N 1.193 119.559 118.600 -0.390 0.000 3.044 181 c HA 0.642 5.212 4.570 0.000 0.000 0.315 181 c C -0.572 173.042 174.090 -0.794 0.000 1.320 181 c CA -0.899 55.237 56.329 -0.322 0.000 1.582 181 c CB 1.186 43.696 42.510 0.001 0.000 2.039 181 c HN 0.409 nan 8.230 nan 0.000 0.466 182 Y N -1.385 118.981 120.300 0.110 0.000 2.588 182 Y HA 0.629 5.179 4.550 0.000 0.000 0.343 182 Y C -0.115 175.854 175.900 0.114 0.000 1.065 182 Y CA -0.416 57.602 58.100 -0.136 0.000 1.038 182 Y CB 0.615 39.060 38.460 -0.024 0.000 1.297 182 Y HN 0.963 nan 8.280 nan 0.000 0.467 183 H N -0.213 118.813 119.070 -0.073 0.000 4.747 183 H HA -0.061 4.495 4.556 0.000 0.000 0.260 183 H C -1.689 173.451 175.328 -0.312 0.000 0.537 183 H CA 0.334 56.298 56.048 -0.139 0.000 0.689 183 H CB -0.285 29.451 29.762 -0.042 0.000 0.913 183 H HN 0.628 nan 8.280 nan 0.000 0.306 184 I N 2.212 122.537 120.570 -0.409 0.000 2.500 184 I HA 0.266 4.436 4.170 0.000 0.000 0.286 184 I C -0.845 175.000 176.117 -0.453 0.000 1.063 184 I CA -0.297 60.808 61.300 -0.325 0.000 1.062 184 I CB 0.972 38.820 38.000 -0.254 0.000 1.223 184 I HN 0.226 nan 8.210 nan 0.000 0.435 185 F N 6.852 126.890 119.950 0.147 0.000 2.359 185 F HA 0.459 4.986 4.527 0.000 0.000 0.369 185 F C -2.429 173.464 175.800 0.155 0.000 1.084 185 F CA -2.801 55.087 58.000 -0.188 0.000 1.096 185 F CB 0.830 39.392 39.000 -0.731 0.000 1.335 185 F HN 0.156 nan 8.300 nan 0.000 0.457 186 P HA 0.178 nan 4.420 nan 0.000 0.276 186 P C 0.696 178.286 177.300 0.484 0.000 1.230 186 P CA -0.004 63.389 63.100 0.488 0.000 0.776 186 P CB 1.059 33.013 31.700 0.422 0.000 0.888 187 T N -0.421 114.389 114.554 0.427 0.000 2.975 187 T HA 0.620 4.970 4.350 0.000 0.000 0.261 187 T C 0.388 175.231 174.700 0.240 0.000 0.984 187 T CA 0.000 62.307 62.100 0.345 0.000 0.911 187 T CB 0.235 69.330 68.868 0.378 0.000 1.127 187 T HN 0.465 nan 8.240 nan 0.000 0.514 188 A N 1.196 124.154 122.820 0.229 0.000 2.581 188 A HA 0.745 5.065 4.320 0.000 0.000 0.290 188 A C -2.516 175.152 177.584 0.141 0.000 1.119 188 A CA -1.380 50.744 52.037 0.145 0.000 0.670 188 A CB 0.439 19.491 19.000 0.087 0.000 1.280 188 A HN -0.099 nan 8.150 nan 0.000 0.425 189 P HA -0.081 nan 4.420 nan 0.000 0.221 189 P C 0.097 177.366 177.300 -0.051 0.000 1.145 189 P CA 2.002 65.135 63.100 0.055 0.000 0.795 189 P CB 0.148 31.855 31.700 0.012 0.000 0.775 190 D N -3.671 116.613 120.400 -0.193 0.000 2.620 190 D HA 0.095 4.735 4.640 0.000 0.000 0.260 190 D C -0.446 175.633 176.300 -0.369 0.000 1.367 190 D CA -0.119 53.456 54.000 -0.709 0.000 0.805 190 D CB -0.308 40.093 40.800 -0.665 0.000 1.096 190 D HN -0.097 nan 8.370 nan 0.000 0.488 191 T N 0.617 115.216 114.554 0.075 0.000 2.952 191 T HA 0.610 4.960 4.350 0.000 0.000 0.305 191 T C -1.003 173.881 174.700 0.307 0.000 1.064 191 T CA -0.744 61.414 62.100 0.096 0.000 1.008 191 T CB 1.508 70.370 68.868 -0.010 0.000 1.078 191 T HN 0.186 nan 8.240 nan 0.000 0.459 192 F N 0.434 120.450 119.950 0.109 0.000 2.668 192 F HA 0.892 5.419 4.527 0.000 0.000 0.309 192 F C -2.204 173.588 175.800 -0.013 0.000 1.117 192 F CA -1.856 56.242 58.000 0.162 0.000 0.951 192 F CB 0.882 39.993 39.000 0.186 0.000 1.323 192 F HN 0.396 nan 8.300 nan 0.000 0.451 193 F N 2.007 122.171 119.950 0.356 0.000 2.507 193 F HA 0.826 5.353 4.527 0.000 0.000 0.327 193 F C -0.028 176.042 175.800 0.451 0.000 1.068 193 F CA -0.899 57.266 58.000 0.275 0.000 0.965 193 F CB 2.236 41.357 39.000 0.200 0.000 1.192 193 F HN 0.403 nan 8.300 nan 0.000 0.476 194 M N 1.319 121.246 119.600 0.544 0.000 2.593 194 M HA 0.314 4.794 4.480 0.000 0.000 0.290 194 M C -1.201 175.460 176.300 0.601 0.000 1.244 194 M CA -0.754 54.854 55.300 0.513 0.000 0.857 194 M CB 2.815 35.610 32.600 0.325 0.000 1.738 194 M HN 0.575 nan 8.290 nan 0.000 0.461 195 H N 0.851 120.269 119.070 0.580 0.000 2.488 195 H HA 0.481 5.037 4.556 0.000 0.000 0.322 195 H C -1.585 174.006 175.328 0.438 0.000 1.078 195 H CA -0.595 55.770 56.048 0.528 0.000 1.260 195 H CB 1.052 31.144 29.762 0.549 0.000 1.425 195 H HN 0.776 nan 8.280 nan 0.000 0.471 196 c N 4.718 123.270 118.600 -0.081 0.000 2.358 196 c HA 0.249 4.819 4.570 0.000 0.000 0.354 196 c C 2.112 176.106 174.090 -0.159 0.000 1.183 196 c CA -0.805 55.510 56.329 -0.023 0.000 2.150 196 c CB 1.217 43.805 42.510 0.130 0.000 2.361 196 c HN 0.982 nan 8.230 nan 0.000 0.535 197 R N 1.119 121.671 120.500 0.087 0.000 2.117 197 R HA -0.184 4.156 4.340 0.000 0.000 0.243 197 R C 1.319 177.599 176.300 -0.034 0.000 1.143 197 R CA 2.533 58.680 56.100 0.080 0.000 0.968 197 R CB -0.294 30.108 30.300 0.170 0.000 0.863 197 R HN 0.942 nan 8.270 nan 0.000 0.444 198 D N -1.699 118.666 120.400 -0.059 0.000 2.363 198 D HA 0.037 4.677 4.640 0.000 0.000 0.226 198 D C 1.068 177.225 176.300 -0.238 0.000 1.020 198 D CA 0.893 54.824 54.000 -0.116 0.000 0.892 198 D CB 0.134 40.873 40.800 -0.101 0.000 0.900 198 D HN 0.426 nan 8.370 nan 0.000 0.531 199 G N -0.349 108.260 108.800 -0.318 0.000 2.175 199 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 199 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 199 G C 0.393 175.060 174.900 -0.389 0.000 0.982 199 G CA 0.424 45.121 45.100 -0.671 0.000 0.641 199 G HN 0.855 nan 8.290 nan 0.000 0.527 200 S N -0.744 114.931 115.700 -0.042 0.000 2.730 200 S HA 0.868 5.338 4.470 0.000 0.000 0.284 200 S C -0.286 174.585 174.600 0.452 0.000 1.153 200 S CA -0.844 57.503 58.200 0.245 0.000 0.995 200 S CB 2.394 65.750 63.200 0.259 0.000 1.058 200 S HN 0.754 nan 8.310 nan 0.000 0.552 201 L N 0.847 122.386 121.223 0.527 0.000 2.325 201 L HA 0.778 5.118 4.340 0.000 0.000 0.278 201 L C -0.058 176.987 176.870 0.292 0.000 1.023 201 L CA -0.460 54.681 54.840 0.501 0.000 0.811 201 L CB 1.457 43.817 42.059 0.501 0.000 1.249 201 L HN 1.035 nan 8.230 nan 0.000 0.431 202 A N 3.758 126.674 122.820 0.159 0.000 2.318 202 A HA 0.604 4.924 4.320 0.000 0.000 0.324 202 A C -0.680 176.767 177.584 -0.229 0.000 1.170 202 A CA -0.669 51.253 52.037 -0.192 0.000 0.810 202 A CB 0.698 19.503 19.000 -0.326 0.000 1.198 202 A HN 0.612 nan 8.150 nan 0.000 0.484 203 K N 2.523 122.669 120.400 -0.423 0.000 2.240 203 K HA 0.573 4.893 4.320 0.000 0.000 0.271 203 K C -1.480 174.745 176.600 -0.626 0.000 1.018 203 K CA -0.309 55.482 56.287 -0.827 0.000 0.874 203 K CB 1.064 33.121 32.500 -0.738 0.000 1.098 203 K HN 0.421 nan 8.250 nan 0.000 0.458 204 V N 3.413 122.857 119.914 -0.783 0.000 2.378 204 V HA 0.514 4.635 4.120 0.000 0.000 0.288 204 V C -0.472 175.305 176.094 -0.528 0.000 1.016 204 V CA -0.926 60.947 62.300 -0.711 0.000 0.840 204 V CB 1.204 32.335 31.823 -1.153 0.000 0.994 204 V HN 0.891 nan 8.190 nan 0.000 0.431 205 A N 6.061 128.726 122.820 -0.258 0.000 2.287 205 A HA 0.955 5.276 4.320 0.000 0.000 0.317 205 A C -0.771 176.821 177.584 0.013 0.000 1.220 205 A CA -0.394 51.565 52.037 -0.131 0.000 0.835 205 A CB 0.641 19.552 19.000 -0.149 0.000 1.180 205 A HN 0.907 nan 8.150 nan 0.000 0.500 206 F N 0.999 120.892 119.950 -0.095 0.000 2.654 206 F HA 0.975 5.502 4.527 0.000 0.000 0.334 206 F C 0.280 176.068 175.800 -0.021 0.000 1.078 206 F CA -0.917 57.056 58.000 -0.045 0.000 0.986 206 F CB 1.091 40.092 39.000 0.002 0.000 1.362 206 F HN 0.761 nan 8.300 nan 0.000 0.498 207 G N -0.823 108.031 108.800 0.090 0.000 2.866 207 G HA2 0.443 4.403 3.960 0.000 0.000 0.289 207 G HA3 0.443 4.403 3.960 0.000 0.000 0.289 207 G C -0.813 174.147 174.900 0.100 0.000 1.396 207 G CA -0.691 44.402 45.100 -0.013 0.000 0.848 207 G HN 0.706 nan 8.290 nan 0.000 0.515 208 T N 0.729 115.307 114.554 0.041 0.000 3.361 208 T HA 0.252 4.602 4.350 0.000 0.000 0.251 208 T C -0.033 174.685 174.700 0.031 0.000 1.131 208 T CA 0.913 63.040 62.100 0.045 0.000 1.001 208 T CB -0.977 67.902 68.868 0.019 0.000 1.003 208 T HN 0.685 nan 8.240 nan 0.000 0.558 209 E N -0.855 119.367 120.200 0.037 0.000 2.405 209 E HA 0.457 4.808 4.350 0.000 0.000 0.283 209 E C -0.336 176.278 176.600 0.023 0.000 1.140 209 E CA -1.054 55.359 56.400 0.023 0.000 0.904 209 E CB 0.326 30.033 29.700 0.011 0.000 1.209 209 E HN 0.165 nan 8.360 nan 0.000 0.428 210 G N 1.055 109.865 108.800 0.017 0.000 2.733 210 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 210 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 210 G C -0.285 174.626 174.900 0.019 0.000 1.373 210 G CA -0.400 44.708 45.100 0.013 0.000 0.838 210 G HN 0.676 nan 8.290 nan 0.000 0.588 211 T N 4.065 118.624 114.554 0.009 0.000 2.916 211 T HA 0.471 4.821 4.350 0.000 0.000 0.303 211 T C -1.015 173.691 174.700 0.010 0.000 1.025 211 T CA 0.386 62.489 62.100 0.006 0.000 1.142 211 T CB 0.955 69.821 68.868 -0.003 0.000 0.947 211 T HN 0.715 nan 8.240 nan 0.000 0.544 212 P HA 0.193 nan 4.420 nan 0.000 0.274 212 P C -0.573 176.710 177.300 -0.029 0.000 1.231 212 P CA -0.628 62.481 63.100 0.015 0.000 0.790 212 P CB 0.764 32.482 31.700 0.030 0.000 0.951 213 E N 2.590 122.761 120.200 -0.048 0.000 2.229 213 E HA 0.456 4.806 4.350 0.000 0.000 0.283 213 E C -0.270 176.262 176.600 -0.113 0.000 1.030 213 E CA -0.570 55.790 56.400 -0.066 0.000 0.836 213 E CB 0.765 30.427 29.700 -0.063 0.000 1.068 213 E HN 0.395 nan 8.360 nan 0.000 0.401 214 I N 2.486 122.995 120.570 -0.101 0.000 2.436 214 I HA 0.248 4.418 4.170 0.000 0.000 0.289 214 I C -0.167 175.884 176.117 -0.109 0.000 1.010 214 I CA -0.654 60.556 61.300 -0.151 0.000 1.098 214 I CB 2.051 39.970 38.000 -0.135 0.000 1.266 214 I HN 0.550 nan 8.210 nan 0.000 0.434 215 T N 1.092 115.550 114.554 -0.159 0.000 2.893 215 T HA 0.512 4.862 4.350 0.000 0.000 0.293 215 T C -0.636 173.999 174.700 -0.109 0.000 1.027 215 T CA -0.840 61.223 62.100 -0.062 0.000 0.988 215 T CB 1.667 70.511 68.868 -0.039 0.000 1.043 215 T HN 0.389 nan 8.240 nan 0.000 0.461 216 H N 1.226 120.311 119.070 0.025 0.000 2.502 216 H HA 0.564 5.120 4.556 0.000 0.000 0.338 216 H C 0.751 176.148 175.328 0.115 0.000 1.155 216 H CA -0.445 55.647 56.048 0.072 0.000 1.237 216 H CB 2.116 31.912 29.762 0.055 0.000 1.534 216 H HN 0.951 nan 8.280 nan 0.000 0.523 217 T N -0.935 113.804 114.554 0.309 0.000 2.880 217 T HA 0.265 4.615 4.350 0.000 0.000 0.279 217 T C 0.236 175.095 174.700 0.265 0.000 0.990 217 T CA -1.101 61.189 62.100 0.315 0.000 0.938 217 T CB 0.842 69.991 68.868 0.468 0.000 1.206 217 T HN 0.638 nan 8.240 nan 0.000 0.573 218 E N 0.060 120.397 120.200 0.228 0.000 2.392 218 E HA 0.454 4.804 4.350 0.000 0.000 0.259 218 E C -0.621 175.996 176.600 0.029 0.000 1.108 218 E CA -1.049 55.401 56.400 0.084 0.000 0.916 218 E CB 0.245 29.963 29.700 0.030 0.000 0.989 218 E HN 0.378 nan 8.360 nan 0.000 0.432 219 V N 2.769 122.646 119.914 -0.062 0.000 2.529 219 V HA -0.065 4.055 4.120 0.000 0.000 0.292 219 V C 0.279 176.223 176.094 -0.250 0.000 1.028 219 V CA 0.232 62.430 62.300 -0.170 0.000 1.074 219 V CB -0.653 31.030 31.823 -0.234 0.000 0.958 219 V HN 0.765 nan 8.190 nan 0.000 0.481 220 F N 3.348 123.011 119.950 -0.478 0.000 2.678 220 F HA 0.463 4.990 4.527 0.000 0.000 0.305 220 F C 0.418 175.985 175.800 -0.388 0.000 1.090 220 F CA -0.526 57.118 58.000 -0.592 0.000 1.272 220 F CB -0.411 37.986 39.000 -1.004 0.000 1.060 220 F HN 0.673 nan 8.300 nan 0.000 0.576 221 H N -1.701 116.944 119.070 -0.709 0.000 3.079 221 H HA 0.644 5.200 4.556 0.000 0.000 0.356 221 H C -3.405 171.678 175.328 -0.408 0.000 1.221 221 H CA -2.469 53.233 56.048 -0.576 0.000 1.185 221 H CB 0.822 30.066 29.762 -0.864 0.000 1.882 221 H HN -0.176 nan 8.280 nan 0.000 0.543 222 P HA 0.072 nan 4.420 nan 0.000 0.274 222 P C 0.350 177.559 177.300 -0.151 0.000 1.246 222 P CA -0.319 62.670 63.100 -0.185 0.000 0.795 222 P CB 1.549 33.165 31.700 -0.140 0.000 1.006 223 E N 0.073 120.175 120.200 -0.163 0.000 2.160 223 E HA -0.191 4.159 4.350 0.000 0.000 0.195 223 E C 0.924 177.384 176.600 -0.234 0.000 0.991 223 E CA 1.353 57.677 56.400 -0.126 0.000 0.810 223 E CB 0.021 29.676 29.700 -0.075 0.000 0.742 223 E HN 0.523 nan 8.360 nan 0.000 0.466 224 D N -0.262 119.943 120.400 -0.325 0.000 2.325 224 D HA -0.035 4.605 4.640 0.000 0.000 0.225 224 D C 0.001 175.725 176.300 -0.961 0.000 1.096 224 D CA 0.105 53.764 54.000 -0.569 0.000 0.844 224 D CB 0.096 40.752 40.800 -0.240 0.000 0.925 224 D HN 0.070 nan 8.370 nan 0.000 0.513 225 E N 0.441 120.169 120.200 -0.787 0.000 2.113 225 E HA 0.257 4.607 4.350 0.000 0.000 0.273 225 E C -1.210 174.881 176.600 -0.849 0.000 0.924 225 E CA -0.694 55.307 56.400 -0.664 0.000 0.764 225 E CB 0.759 30.280 29.700 -0.298 0.000 1.104 225 E HN -0.115 nan 8.360 nan 0.000 0.406 226 F N 4.327 124.019 119.950 -0.430 0.000 2.391 226 F HA 0.283 4.811 4.527 0.000 0.000 0.359 226 F C -0.204 175.264 175.800 -0.554 0.000 1.122 226 F CA -0.875 56.746 58.000 -0.632 0.000 1.120 226 F CB 0.463 38.778 39.000 -1.142 0.000 1.142 226 F HN 0.318 nan 8.300 nan 0.000 0.483 227 L N 5.097 126.092 121.223 -0.379 0.000 2.290 227 L HA 0.379 4.719 4.340 0.000 0.000 0.284 227 L C 0.497 177.415 176.870 0.081 0.000 1.078 227 L CA -0.584 54.041 54.840 -0.359 0.000 0.815 227 L CB 0.415 41.758 42.059 -1.193 0.000 1.162 227 L HN 0.508 nan 8.230 nan 0.000 0.435 228 I N 0.051 120.842 120.570 0.367 0.000 3.112 228 I HA 0.069 4.239 4.170 0.000 0.000 0.284 228 I C 0.898 177.232 176.117 0.362 0.000 1.227 228 I CA -0.009 61.535 61.300 0.408 0.000 1.369 228 I CB 0.443 38.659 38.000 0.360 0.000 1.376 228 I HN 0.530 nan 8.210 nan 0.000 0.608 229 N N 1.062 119.816 118.700 0.089 0.000 2.467 229 N HA -0.037 4.703 4.740 0.000 0.000 0.184 229 N C -0.275 174.876 175.510 -0.598 0.000 1.106 229 N CA 0.775 53.636 53.050 -0.315 0.000 0.892 229 N CB -0.329 37.574 38.487 -0.973 0.000 0.969 229 N HN 0.660 nan 8.380 nan 0.000 0.454 230 H N 0.019 118.963 119.070 -0.210 0.000 2.355 230 H HA 0.264 4.820 4.556 0.000 0.000 0.232 230 H C -2.144 173.085 175.328 -0.165 0.000 1.422 230 H CA -1.469 54.476 56.048 -0.173 0.000 1.261 230 H CB 0.692 30.332 29.762 -0.203 0.000 1.595 230 H HN 0.148 nan 8.280 nan 0.000 0.529 231 P HA 0.227 nan 4.420 nan 0.000 0.274 231 P C -0.345 176.850 177.300 -0.174 0.000 1.246 231 P CA -0.468 62.282 63.100 -0.583 0.000 0.795 231 P CB 1.366 32.060 31.700 -1.676 0.000 1.006 232 A N 1.469 124.211 122.820 -0.130 0.000 2.292 232 A HA 0.507 4.827 4.320 0.000 0.000 0.319 232 A C -1.386 176.156 177.584 -0.070 0.000 1.206 232 A CA -0.385 51.691 52.037 0.065 0.000 0.835 232 A CB 0.228 19.311 19.000 0.138 0.000 1.164 232 A HN 0.565 nan 8.150 nan 0.000 0.505 233 Y N 2.199 122.388 120.300 -0.185 0.000 2.346 233 Y HA 0.553 5.103 4.550 0.000 0.000 0.332 233 Y C -0.191 175.635 175.900 -0.123 0.000 0.985 233 Y CA -1.021 56.816 58.100 -0.439 0.000 1.112 233 Y CB 2.063 39.884 38.460 -1.066 0.000 1.170 233 Y HN 0.541 nan 8.280 nan 0.000 0.447 234 S N 5.807 121.208 115.700 -0.498 0.000 2.474 234 S HA 0.166 4.636 4.470 0.000 0.000 0.320 234 S C 0.870 175.018 174.600 -0.754 0.000 1.067 234 S CA -0.435 57.550 58.200 -0.358 0.000 1.127 234 S CB 0.778 64.008 63.200 0.049 0.000 0.971 234 S HN 1.003 nan 8.310 nan 0.000 0.472 235 Q N 4.283 123.613 119.800 -0.783 0.000 2.124 235 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 235 Q C 1.523 177.393 176.000 -0.217 0.000 0.977 235 Q CA 1.521 56.974 55.803 -0.584 0.000 0.850 235 Q CB 0.018 28.652 28.738 -0.173 0.000 0.901 235 Q HN 0.690 nan 8.270 nan 0.000 0.429 236 K N -0.850 119.470 120.400 -0.134 0.000 2.288 236 K HA -0.034 4.286 4.320 0.000 0.000 0.201 236 K C 1.458 178.032 176.600 -0.044 0.000 1.048 236 K CA 0.875 57.129 56.287 -0.056 0.000 0.956 236 K CB 0.194 32.675 32.500 -0.033 0.000 0.746 236 K HN 0.200 nan 8.250 nan 0.000 0.461 237 A N -0.081 122.702 122.820 -0.061 0.000 2.343 237 A HA 0.266 4.586 4.320 0.000 0.000 0.223 237 A C 1.268 178.821 177.584 -0.052 0.000 1.214 237 A CA 0.554 52.582 52.037 -0.014 0.000 0.900 237 A CB 0.200 19.252 19.000 0.087 0.000 0.942 237 A HN 0.299 nan 8.150 nan 0.000 0.507 238 G N -0.385 108.352 108.800 -0.105 0.000 2.203 238 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 238 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 238 G C 0.220 175.077 174.900 -0.073 0.000 1.012 238 G CA 0.709 45.778 45.100 -0.051 0.000 0.749 238 G HN 0.713 nan 8.290 nan 0.000 0.512 239 R N -0.184 120.230 120.500 -0.144 0.000 2.255 239 R HA 0.718 5.058 4.340 0.000 0.000 0.326 239 R C -0.281 175.882 176.300 -0.227 0.000 0.986 239 R CA -0.890 55.067 56.100 -0.239 0.000 0.847 239 R CB 0.669 30.735 30.300 -0.390 0.000 1.111 239 R HN 0.240 nan 8.270 nan 0.000 0.452 240 L N 5.544 126.607 121.223 -0.266 0.000 2.280 240 L HA 0.521 4.862 4.340 0.000 0.000 0.287 240 L C -1.151 175.533 176.870 -0.310 0.000 1.023 240 L CA -0.990 53.642 54.840 -0.348 0.000 0.819 240 L CB 1.619 43.332 42.059 -0.577 0.000 1.212 240 L HN 0.446 nan 8.230 nan 0.000 0.420 241 V N 4.752 124.492 119.914 -0.291 0.000 2.334 241 V HA 0.309 4.429 4.120 0.000 0.000 0.281 241 V C -0.822 175.233 176.094 -0.065 0.000 1.016 241 V CA -0.491 61.713 62.300 -0.159 0.000 0.832 241 V CB 1.487 33.213 31.823 -0.162 0.000 0.999 241 V HN 0.640 nan 8.190 nan 0.000 0.439 242 W N 8.399 129.657 121.300 -0.070 0.000 2.391 242 W HA 0.508 5.168 4.660 0.000 0.000 0.312 242 W C -2.890 173.657 176.519 0.047 0.000 1.003 242 W CA -2.825 54.503 57.345 -0.028 0.000 1.375 242 W CB 2.201 31.629 29.460 -0.053 0.000 1.253 242 W HN 0.402 nan 8.180 nan 0.000 0.416 243 P HA 0.256 nan 4.420 nan 0.000 0.276 243 P C 0.123 177.588 177.300 0.274 0.000 1.244 243 P CA 0.277 63.532 63.100 0.258 0.000 0.801 243 P CB 1.370 33.190 31.700 0.200 0.000 1.006 244 T N -1.735 112.918 114.554 0.166 0.000 2.922 244 T HA 0.274 4.625 4.350 0.000 0.000 0.281 244 T C 0.799 175.643 174.700 0.240 0.000 1.005 244 T CA -0.212 61.961 62.100 0.122 0.000 0.982 244 T CB 0.101 68.976 68.868 0.011 0.000 1.158 244 T HN 0.141 nan 8.240 nan 0.000 0.566 245 Y N 1.037 121.358 120.300 0.035 0.000 2.315 245 Y HA -0.041 4.509 4.550 0.000 0.000 0.288 245 Y C 3.008 178.903 175.900 -0.008 0.000 1.154 245 Y CA 1.616 59.719 58.100 0.004 0.000 1.229 245 Y CB -1.322 37.107 38.460 -0.052 0.000 0.980 245 Y HN 0.904 nan 8.280 nan 0.000 0.540 246 T N -4.672 109.968 114.554 0.144 0.000 3.107 246 T HA 0.403 4.753 4.350 0.000 0.000 0.249 246 T C 1.728 176.464 174.700 0.059 0.000 1.096 246 T CA 0.622 62.763 62.100 0.069 0.000 1.012 246 T CB 0.036 68.919 68.868 0.025 0.000 0.977 246 T HN 0.393 nan 8.240 nan 0.000 0.527 247 G N 1.386 110.229 108.800 0.073 0.000 2.179 247 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 247 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 247 G C -0.036 174.874 174.900 0.015 0.000 0.990 247 G CA 0.011 45.145 45.100 0.057 0.000 0.646 247 G HN 0.813 nan 8.290 nan 0.000 0.517 248 K N 0.763 121.155 120.400 -0.014 0.000 2.350 248 K HA 0.539 4.859 4.320 0.000 0.000 0.279 248 K C -0.091 176.453 176.600 -0.093 0.000 1.027 248 K CA -0.305 55.930 56.287 -0.086 0.000 0.969 248 K CB 0.145 32.560 32.500 -0.143 0.000 0.954 248 K HN 0.249 nan 8.250 nan 0.000 0.474 249 I N 5.016 125.514 120.570 -0.120 0.000 2.382 249 I HA 0.169 4.339 4.170 0.000 0.000 0.286 249 I C -0.170 175.879 176.117 -0.114 0.000 1.002 249 I CA -0.840 60.425 61.300 -0.058 0.000 1.135 249 I CB 1.216 39.213 38.000 -0.005 0.000 1.288 249 I HN 0.556 nan 8.210 nan 0.000 0.448 250 H N 6.288 125.417 119.070 0.099 0.000 2.527 250 H HA 0.413 4.970 4.556 0.000 0.000 0.321 250 H C -0.690 174.681 175.328 0.071 0.000 1.087 250 H CA -0.265 55.855 56.048 0.121 0.000 1.337 250 H CB 1.622 31.521 29.762 0.229 0.000 1.440 250 H HN 0.509 nan 8.280 nan 0.000 0.490 251 Q N 2.805 122.680 119.800 0.125 0.000 2.340 251 Q HA 0.398 4.738 4.340 0.000 0.000 0.268 251 Q C -0.822 175.133 176.000 -0.076 0.000 1.031 251 Q CA -0.943 54.849 55.803 -0.017 0.000 0.804 251 Q CB 2.359 31.059 28.738 -0.064 0.000 1.286 251 Q HN 0.429 nan 8.270 nan 0.000 0.448 252 I N 1.664 122.109 120.570 -0.208 0.000 2.406 252 I HA 0.184 4.354 4.170 0.000 0.000 0.290 252 I C -0.557 175.338 176.117 -0.369 0.000 0.999 252 I CA -0.525 60.550 61.300 -0.376 0.000 1.124 252 I CB 1.638 39.317 38.000 -0.536 0.000 1.289 252 I HN 0.408 nan 8.210 nan 0.000 0.441 253 D N 6.273 126.456 120.400 -0.362 0.000 2.274 253 D HA 0.389 5.029 4.640 0.000 0.000 0.239 253 D C 0.080 176.179 176.300 -0.335 0.000 1.104 253 D CA -0.107 53.727 54.000 -0.278 0.000 0.840 253 D CB 1.184 41.868 40.800 -0.194 0.000 1.100 253 D HN 0.474 nan 8.370 nan 0.000 0.477 254 L N 2.754 123.802 121.223 -0.292 0.000 2.808 254 L HA 0.073 4.413 4.340 0.000 0.000 0.246 254 L C 2.060 178.851 176.870 -0.133 0.000 1.153 254 L CA -0.076 54.575 54.840 -0.314 0.000 0.956 254 L CB 0.137 41.939 42.059 -0.427 0.000 1.270 254 L HN 0.357 nan 8.230 nan 0.000 0.528 255 S N -0.513 115.129 115.700 -0.097 0.000 2.440 255 S HA -0.185 4.285 4.470 0.000 0.000 0.238 255 S C 2.044 176.631 174.600 -0.023 0.000 1.010 255 S CA 1.351 59.526 58.200 -0.041 0.000 0.972 255 S CB -0.369 62.808 63.200 -0.039 0.000 0.774 255 S HN 0.539 nan 8.310 nan 0.000 0.501 256 S N 0.138 115.815 115.700 -0.038 0.000 2.527 256 S HA 0.461 4.931 4.470 0.000 0.000 0.222 256 S C 1.655 176.262 174.600 0.011 0.000 0.985 256 S CA 0.630 58.820 58.200 -0.016 0.000 0.921 256 S CB -0.339 62.844 63.200 -0.029 0.000 0.772 256 S HN 1.414 nan 8.310 nan 0.000 0.529 257 G N 0.217 109.034 108.800 0.029 0.000 2.253 257 G HA2 -0.123 3.837 3.960 0.000 0.000 0.209 257 G HA3 -0.123 3.837 3.960 0.000 0.000 0.209 257 G C -0.438 174.564 174.900 0.170 0.000 0.997 257 G CA 0.086 45.245 45.100 0.100 0.000 0.640 257 G HN 0.537 nan 8.290 nan 0.000 0.496 258 D N 0.478 120.924 120.400 0.077 0.000 2.575 258 D HA 0.640 5.280 4.640 0.000 0.000 0.236 258 D C 0.354 176.588 176.300 -0.111 0.000 1.075 258 D CA 0.391 54.447 54.000 0.093 0.000 0.860 258 D CB 1.741 42.572 40.800 0.052 0.000 1.475 258 D HN 0.581 nan 8.370 nan 0.000 0.474 259 A N 1.870 124.579 122.820 -0.184 0.000 2.454 259 A HA 0.212 4.532 4.320 0.000 0.000 0.260 259 A C 0.220 177.466 177.584 -0.563 0.000 1.106 259 A CA 0.225 51.941 52.037 -0.535 0.000 0.780 259 A CB 0.163 18.780 19.000 -0.640 0.000 1.044 259 A HN 0.391 nan 8.150 nan 0.000 0.498 260 K N 3.276 123.316 120.400 -0.599 0.000 2.413 260 K HA 0.505 4.825 4.320 0.000 0.000 0.257 260 K C -1.725 174.557 176.600 -0.531 0.000 0.946 260 K CA -0.450 55.586 56.287 -0.418 0.000 0.823 260 K CB 0.634 33.005 32.500 -0.216 0.000 1.109 260 K HN 0.498 nan 8.250 nan 0.000 0.427 261 F N 4.892 124.779 119.950 -0.104 0.000 2.421 261 F HA 0.226 4.754 4.527 0.000 0.000 0.358 261 F C 0.200 175.968 175.800 -0.052 0.000 1.115 261 F CA -0.723 57.216 58.000 -0.102 0.000 1.160 261 F CB 0.439 39.397 39.000 -0.070 0.000 1.123 261 F HN 0.295 nan 8.300 nan 0.000 0.508 262 L N 5.125 126.393 121.223 0.076 0.000 2.466 262 L HA 0.399 4.739 4.340 0.000 0.000 0.257 262 L C -1.884 175.034 176.870 0.080 0.000 1.189 262 L CA -2.090 52.778 54.840 0.046 0.000 0.813 262 L CB -0.451 41.604 42.059 -0.007 0.000 1.118 262 L HN 0.367 nan 8.230 nan 0.000 0.471 263 P HA 0.211 nan 4.420 nan 0.000 0.268 263 P C -0.984 176.325 177.300 0.016 0.000 1.204 263 P CA -0.311 62.809 63.100 0.035 0.000 0.768 263 P CB 0.543 32.251 31.700 0.013 0.000 0.842 264 A N 3.019 125.839 122.820 -0.000 0.000 2.445 264 A HA 0.479 4.800 4.320 0.000 0.000 0.242 264 A C 0.152 177.691 177.584 -0.076 0.000 1.075 264 A CA -0.128 51.861 52.037 -0.080 0.000 0.777 264 A CB -0.040 18.856 19.000 -0.174 0.000 1.013 264 A HN 0.485 nan 8.150 nan 0.000 0.493 265 V N -0.441 119.420 119.914 -0.089 0.000 2.876 265 V HA 0.651 4.771 4.120 0.000 0.000 0.312 265 V C -0.576 175.473 176.094 -0.075 0.000 1.085 265 V CA -1.014 61.246 62.300 -0.067 0.000 0.945 265 V CB 1.975 33.770 31.823 -0.047 0.000 1.017 265 V HN 0.787 nan 8.190 nan 0.000 0.428 266 E N 2.551 122.712 120.200 -0.065 0.000 2.167 266 E HA 0.521 4.871 4.350 0.000 0.000 0.284 266 E C 0.810 177.377 176.600 -0.055 0.000 1.016 266 E CA 0.168 56.532 56.400 -0.059 0.000 0.817 266 E CB 1.958 31.625 29.700 -0.056 0.000 1.080 266 E HN 0.947 nan 8.360 nan 0.000 0.397 267 A N 4.443 127.238 122.820 -0.042 0.000 2.072 267 A HA 0.068 4.388 4.320 0.000 0.000 0.216 267 A C 0.899 178.445 177.584 -0.064 0.000 1.156 267 A CA 0.502 52.512 52.037 -0.044 0.000 0.701 267 A CB 0.182 19.175 19.000 -0.013 0.000 0.816 267 A HN 0.504 nan 8.150 nan 0.000 0.458 268 L N 0.830 122.020 121.223 -0.055 0.000 2.325 268 L HA 0.346 4.686 4.340 0.000 0.000 0.278 268 L C 0.812 177.621 176.870 -0.102 0.000 1.023 268 L CA -0.754 54.035 54.840 -0.085 0.000 0.811 268 L CB 1.850 43.892 42.059 -0.028 0.000 1.249 268 L HN 0.313 nan 8.230 nan 0.000 0.431 269 T N -2.369 112.093 114.554 -0.153 0.000 2.766 269 T HA 0.093 4.443 4.350 0.000 0.000 0.295 269 T C 0.998 175.638 174.700 -0.100 0.000 1.024 269 T CA -0.690 61.330 62.100 -0.132 0.000 1.018 269 T CB 1.027 69.795 68.868 -0.166 0.000 1.002 269 T HN 0.521 nan 8.240 nan 0.000 0.532 270 E N 0.877 121.030 120.200 -0.078 0.000 2.085 270 E HA -0.127 4.223 4.350 0.000 0.000 0.194 270 E C 2.459 179.029 176.600 -0.050 0.000 0.994 270 E CA 1.631 57.999 56.400 -0.054 0.000 0.801 270 E CB -1.050 28.623 29.700 -0.045 0.000 0.743 270 E HN 0.832 nan 8.360 nan 0.000 0.453 271 A N 1.446 124.223 122.820 -0.072 0.000 1.873 271 A HA -0.210 4.111 4.320 0.000 0.000 0.215 271 A C 2.086 179.631 177.584 -0.065 0.000 1.186 271 A CA 1.601 53.599 52.037 -0.065 0.000 0.616 271 A CB -0.473 18.476 19.000 -0.086 0.000 0.823 271 A HN 0.230 nan 8.150 nan 0.000 0.442 272 E N -0.376 119.730 120.200 -0.156 0.000 2.051 272 E HA -0.194 4.156 4.350 0.000 0.000 0.192 272 E C 2.329 178.979 176.600 0.083 0.000 0.991 272 E CA 1.184 57.458 56.400 -0.210 0.000 0.799 272 E CB -0.218 29.167 29.700 -0.524 0.000 0.748 272 E HN 0.500 nan 8.360 nan 0.000 0.449 273 R N 0.426 120.946 120.500 0.033 0.000 2.096 273 R HA -0.101 4.239 4.340 0.000 0.000 0.235 273 R C 2.359 178.700 176.300 0.068 0.000 1.127 273 R CA 1.126 57.266 56.100 0.067 0.000 0.968 273 R CB -0.343 29.969 30.300 0.020 0.000 0.861 273 R HN 0.123 nan 8.270 nan 0.000 0.440 274 A N 1.250 124.098 122.820 0.045 0.000 1.969 274 A HA -0.132 4.188 4.320 0.000 0.000 0.218 274 A C 1.282 178.906 177.584 0.066 0.000 1.169 274 A CA 1.339 53.399 52.037 0.040 0.000 0.635 274 A CB -0.088 18.924 19.000 0.019 0.000 0.810 274 A HN 0.126 nan 8.150 nan 0.000 0.445 275 D N -0.936 119.536 120.400 0.120 0.000 2.319 275 D HA 0.263 4.903 4.640 0.000 0.000 0.230 275 D C 1.181 177.564 176.300 0.138 0.000 1.094 275 D CA 1.003 55.096 54.000 0.155 0.000 0.856 275 D CB -0.012 40.934 40.800 0.245 0.000 0.915 275 D HN 0.572 nan 8.370 nan 0.000 0.517 276 G N 0.707 109.576 108.800 0.115 0.000 2.137 276 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 276 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 276 G C -0.278 174.623 174.900 0.000 0.000 1.002 276 G CA -0.484 44.634 45.100 0.030 0.000 0.702 276 G HN 0.146 nan 8.290 nan 0.000 0.515 277 W N 0.146 121.412 121.300 -0.057 0.000 2.272 277 W HA 0.794 5.454 4.660 0.000 0.000 0.318 277 W C 0.995 177.489 176.519 -0.042 0.000 1.255 277 W CA -0.269 57.039 57.345 -0.063 0.000 1.200 277 W CB 0.701 30.105 29.460 -0.093 0.000 1.170 277 W HN 0.219 nan 8.180 nan 0.000 0.549 278 R N 2.969 123.563 120.500 0.156 0.000 2.710 278 R HA 0.355 4.695 4.340 0.000 0.000 0.270 278 R C -2.576 173.793 176.300 0.116 0.000 1.021 278 R CA -1.897 54.266 56.100 0.105 0.000 0.889 278 R CB 2.337 32.653 30.300 0.028 0.000 1.243 278 R HN 0.126 nan 8.270 nan 0.000 0.464 279 P HA 0.300 nan 4.420 nan 0.000 0.274 279 P C -0.722 176.640 177.300 0.102 0.000 1.246 279 P CA -0.229 62.947 63.100 0.128 0.000 0.795 279 P CB 1.206 32.987 31.700 0.134 0.000 1.006 280 G N -1.368 107.502 108.800 0.116 0.000 2.691 280 G HA2 0.586 4.546 3.960 0.000 0.000 0.298 280 G HA3 0.586 4.546 3.960 0.000 0.000 0.298 280 G C -0.780 174.193 174.900 0.122 0.000 1.471 280 G CA 0.038 45.200 45.100 0.104 0.000 0.912 280 G HN 0.818 nan 8.290 nan 0.000 0.553 281 G N -0.168 108.713 108.800 0.135 0.000 2.260 281 G HA2 0.129 4.089 3.960 0.000 0.000 0.250 281 G HA3 0.129 4.089 3.960 0.000 0.000 0.250 281 G C 0.204 175.246 174.900 0.236 0.000 1.340 281 G CA 0.311 45.512 45.100 0.168 0.000 1.056 281 G HN 1.024 nan 8.290 nan 0.000 0.471 282 W N 0.154 121.411 121.300 -0.072 0.000 3.695 282 W HA 0.323 4.983 4.660 0.000 0.000 0.238 282 W C 0.648 176.913 176.519 -0.424 0.000 1.486 282 W CA 0.490 57.676 57.345 -0.266 0.000 2.366 282 W CB 0.230 29.560 29.460 -0.217 0.000 1.392 282 W HN 0.463 nan 8.180 nan 0.000 0.556 283 Q N 2.403 122.134 119.800 -0.116 0.000 2.664 283 Q HA -0.006 4.334 4.340 0.000 0.000 0.223 283 Q C 0.890 176.937 176.000 0.078 0.000 1.298 283 Q CA 0.177 55.948 55.803 -0.053 0.000 0.965 283 Q CB 0.723 29.530 28.738 0.114 0.000 1.510 283 Q HN 0.385 nan 8.270 nan 0.000 0.567 284 Q N 0.168 120.015 119.800 0.078 0.000 2.378 284 Q HA 0.030 4.370 4.340 0.000 0.000 0.205 284 Q C 0.377 176.471 176.000 0.157 0.000 0.954 284 Q CA 0.453 56.334 55.803 0.130 0.000 0.901 284 Q CB 0.680 29.498 28.738 0.134 0.000 0.981 284 Q HN 0.308 nan 8.270 nan 0.000 0.483 285 V N -0.503 119.508 119.914 0.161 0.000 2.876 285 V HA 0.810 4.930 4.120 0.000 0.000 0.312 285 V C -1.791 174.431 176.094 0.214 0.000 1.085 285 V CA -0.713 61.698 62.300 0.186 0.000 0.945 285 V CB 1.975 33.892 31.823 0.156 0.000 1.017 285 V HN 0.063 nan 8.190 nan 0.000 0.428 286 A N 4.702 127.686 122.820 0.273 0.000 2.498 286 A HA 0.865 5.185 4.320 0.000 0.000 0.298 286 A C -2.111 175.728 177.584 0.426 0.000 1.075 286 A CA -0.522 51.687 52.037 0.287 0.000 0.714 286 A CB 1.819 20.928 19.000 0.182 0.000 1.299 286 A HN 1.383 nan 8.150 nan 0.000 0.407 287 Y N 0.684 121.116 120.300 0.220 0.000 2.373 287 Y HA 0.579 5.129 4.550 0.000 0.000 0.336 287 Y C -0.790 175.238 175.900 0.213 0.000 0.979 287 Y CA -0.578 57.658 58.100 0.227 0.000 1.080 287 Y CB 1.583 40.111 38.460 0.115 0.000 1.190 287 Y HN 0.876 nan 8.280 nan 0.000 0.446 288 H N 5.926 124.781 119.070 -0.357 0.000 2.597 288 H HA 0.356 4.912 4.556 0.000 0.000 0.303 288 H C 1.208 176.100 175.328 -0.726 0.000 1.057 288 H CA -0.153 55.694 56.048 -0.336 0.000 1.261 288 H CB 0.918 30.661 29.762 -0.032 0.000 1.397 288 H HN 0.876 nan 8.280 nan 0.000 0.461 289 R N 3.695 123.766 120.500 -0.714 0.000 2.070 289 R HA -0.149 4.191 4.340 0.000 0.000 0.233 289 R C 1.840 178.035 176.300 -0.175 0.000 1.137 289 R CA 1.682 57.522 56.100 -0.432 0.000 0.945 289 R CB -0.350 29.833 30.300 -0.194 0.000 0.845 289 R HN 0.701 nan 8.270 nan 0.000 0.430 290 A N 0.840 123.596 122.820 -0.107 0.000 1.902 290 A HA -0.110 4.210 4.320 0.000 0.000 0.217 290 A C 2.128 179.802 177.584 0.150 0.000 1.181 290 A CA 1.306 53.391 52.037 0.081 0.000 0.623 290 A CB -0.398 18.694 19.000 0.154 0.000 0.818 290 A HN 0.393 nan 8.150 nan 0.000 0.443 291 L N -1.571 119.839 121.223 0.311 0.000 2.509 291 L HA 0.048 4.388 4.340 0.000 0.000 0.222 291 L C 0.547 177.435 176.870 0.031 0.000 1.123 291 L CA 0.540 55.431 54.840 0.085 0.000 0.856 291 L CB -0.229 41.787 42.059 -0.073 0.000 0.985 291 L HN 0.457 nan 8.230 nan 0.000 0.456 292 D N 1.374 121.765 120.400 -0.014 0.000 2.699 292 D HA -0.203 4.437 4.640 0.000 0.000 0.239 292 D C 0.096 176.431 176.300 0.059 0.000 1.136 292 D CA 0.653 54.663 54.000 0.017 0.000 0.668 292 D CB -0.287 40.571 40.800 0.097 0.000 1.060 292 D HN 0.281 nan 8.370 nan 0.000 0.429 293 R N 0.048 120.539 120.500 -0.014 0.000 2.740 293 R HA 0.762 5.102 4.340 0.000 0.000 0.282 293 R C -0.093 176.254 176.300 0.077 0.000 0.969 293 R CA -1.011 55.076 56.100 -0.021 0.000 0.918 293 R CB 1.528 31.740 30.300 -0.146 0.000 1.175 293 R HN 0.125 nan 8.270 nan 0.000 0.464 294 I N 2.249 122.800 120.570 -0.031 0.000 2.474 294 I HA 0.354 4.525 4.170 0.000 0.000 0.294 294 I C -1.106 174.911 176.117 -0.167 0.000 1.005 294 I CA -0.841 60.516 61.300 0.096 0.000 1.113 294 I CB 1.330 39.401 38.000 0.117 0.000 1.289 294 I HN 0.411 nan 8.210 nan 0.000 0.436 295 Y N 6.088 126.455 120.300 0.111 0.000 2.364 295 Y HA 0.666 5.216 4.550 0.000 0.000 0.340 295 Y C -0.588 175.369 175.900 0.094 0.000 0.975 295 Y CA -0.949 57.200 58.100 0.083 0.000 1.089 295 Y CB 1.785 40.309 38.460 0.107 0.000 1.192 295 Y HN 0.323 nan 8.280 nan 0.000 0.454 296 L N 3.770 125.107 121.223 0.189 0.000 2.436 296 L HA 0.545 4.885 4.340 0.000 0.000 0.268 296 L C -1.509 175.465 176.870 0.173 0.000 0.974 296 L CA -0.619 54.320 54.840 0.165 0.000 0.826 296 L CB 1.688 43.814 42.059 0.113 0.000 1.291 296 L HN 0.640 nan 8.230 nan 0.000 0.406 297 L N 5.871 127.203 121.223 0.182 0.000 2.369 297 L HA 0.549 4.889 4.340 0.000 0.000 0.279 297 L C -0.298 176.695 176.870 0.205 0.000 1.108 297 L CA -0.299 54.657 54.840 0.193 0.000 0.852 297 L CB 0.895 43.056 42.059 0.171 0.000 1.169 297 L HN 0.609 nan 8.230 nan 0.000 0.452 298 V N 0.361 120.437 119.914 0.270 0.000 3.160 298 V HA 0.790 4.910 4.120 0.000 0.000 0.310 298 V C -1.107 175.201 176.094 0.356 0.000 1.181 298 V CA -0.657 61.824 62.300 0.301 0.000 1.047 298 V CB 2.503 34.537 31.823 0.352 0.000 1.068 298 V HN 0.693 nan 8.190 nan 0.000 0.441 299 D N -0.427 120.067 120.400 0.156 0.000 2.764 299 D HA 0.247 4.887 4.640 0.000 0.000 0.293 299 D C -1.495 174.407 176.300 -0.664 0.000 1.287 299 D CA -0.464 53.374 54.000 -0.270 0.000 0.768 299 D CB 2.174 42.958 40.800 -0.025 0.000 1.288 299 D HN 0.802 nan 8.370 nan 0.000 0.426 300 Q N 0.950 120.140 119.800 -1.018 0.000 2.279 300 Q HA 0.534 4.874 4.340 0.000 0.000 0.256 300 Q C -0.270 175.516 176.000 -0.358 0.000 0.937 300 Q CA -0.110 55.203 55.803 -0.816 0.000 0.933 300 Q CB 1.522 29.768 28.738 -0.820 0.000 1.189 300 Q HN 0.307 nan 8.270 nan 0.000 0.417 301 R N 0.098 120.466 120.500 -0.221 0.000 2.690 301 R HA 0.357 4.697 4.340 0.000 0.000 0.269 301 R C -1.565 174.692 176.300 -0.072 0.000 1.037 301 R CA -1.027 55.005 56.100 -0.113 0.000 0.877 301 R CB 0.743 30.999 30.300 -0.073 0.000 1.255 301 R HN 0.471 nan 8.270 nan 0.000 0.467 302 D N 0.378 120.757 120.400 -0.034 0.000 2.368 302 D HA -0.063 4.577 4.640 0.000 0.000 0.240 302 D C 0.931 177.206 176.300 -0.041 0.000 1.169 302 D CA -0.010 53.983 54.000 -0.013 0.000 0.906 302 D CB 1.160 41.985 40.800 0.041 0.000 1.187 302 D HN 0.720 nan 8.370 nan 0.000 0.435 303 E N 1.392 121.529 120.200 -0.105 0.000 2.130 303 E HA -0.200 4.150 4.350 0.000 0.000 0.196 303 E C 0.401 176.744 176.600 -0.430 0.000 0.998 303 E CA 1.148 57.355 56.400 -0.322 0.000 0.806 303 E CB -0.042 29.370 29.700 -0.480 0.000 0.738 303 E HN 0.674 nan 8.360 nan 0.000 0.459 304 W N 0.278 121.642 121.300 0.107 0.000 3.086 304 W HA 0.286 4.946 4.660 0.000 0.000 0.436 304 W C 0.397 176.990 176.519 0.124 0.000 0.939 304 W CA -0.796 56.656 57.345 0.177 0.000 2.108 304 W CB 0.777 30.317 29.460 0.134 0.000 1.093 304 W HN -0.180 nan 8.180 nan 0.000 0.783 305 R N 1.012 121.630 120.500 0.196 0.000 2.767 305 R HA 0.063 4.403 4.340 0.000 0.000 0.377 305 R C 1.304 177.606 176.300 0.003 0.000 1.151 305 R CA -0.040 56.097 56.100 0.062 0.000 1.046 305 R CB -0.506 29.820 30.300 0.043 0.000 1.404 305 R HN 0.484 nan 8.270 nan 0.000 0.580 306 H N -0.751 118.287 119.070 -0.053 0.000 2.559 306 H HA 0.085 4.641 4.556 0.000 0.000 0.273 306 H C 0.346 175.670 175.328 -0.006 0.000 1.000 306 H CA 0.428 56.404 56.048 -0.121 0.000 1.195 306 H CB 0.305 29.818 29.762 -0.414 0.000 1.368 306 H HN 0.049 nan 8.280 nan 0.000 0.592 307 K N 1.450 121.742 120.400 -0.181 0.000 2.373 307 K HA 0.086 4.406 4.320 0.000 0.000 0.202 307 K C 0.357 176.989 176.600 0.053 0.000 1.025 307 K CA 0.206 56.498 56.287 0.008 0.000 1.115 307 K CB 0.935 33.450 32.500 0.024 0.000 0.858 307 K HN 0.326 nan 8.250 nan 0.000 0.525 308 T N -1.117 113.451 114.554 0.023 0.000 2.882 308 T HA 0.516 4.866 4.350 0.000 0.000 0.287 308 T C 0.528 175.263 174.700 0.058 0.000 1.014 308 T CA -0.960 61.160 62.100 0.034 0.000 1.049 308 T CB 1.600 70.478 68.868 0.017 0.000 1.001 308 T HN 0.091 nan 8.240 nan 0.000 0.525 309 A N 1.825 124.679 122.820 0.056 0.000 2.406 309 A HA 0.548 4.868 4.320 0.000 0.000 0.243 309 A C 0.535 178.163 177.584 0.073 0.000 1.082 309 A CA -0.543 51.536 52.037 0.071 0.000 0.786 309 A CB -0.182 18.855 19.000 0.063 0.000 1.029 309 A HN 0.857 nan 8.150 nan 0.000 0.495 310 S N -0.562 115.195 115.700 0.095 0.000 2.600 310 S HA 0.557 5.027 4.470 0.000 0.000 0.300 310 S C 0.504 175.166 174.600 0.104 0.000 1.087 310 S CA -0.710 57.563 58.200 0.121 0.000 0.965 310 S CB 1.747 65.046 63.200 0.166 0.000 1.089 310 S HN 0.640 nan 8.310 nan 0.000 0.496 311 R N -0.091 120.481 120.500 0.120 0.000 2.437 311 R HA 0.339 4.679 4.340 0.000 0.000 0.257 311 R C -1.054 175.016 176.300 -0.383 0.000 0.927 311 R CA 0.256 56.270 56.100 -0.144 0.000 1.078 311 R CB 0.306 30.432 30.300 -0.289 0.000 1.161 311 R HN 0.404 nan 8.270 nan 0.000 0.529 312 F N -0.768 119.270 119.950 0.146 0.000 2.588 312 F HA 0.508 5.035 4.527 0.000 0.000 0.314 312 F C -0.305 175.596 175.800 0.169 0.000 1.069 312 F CA -1.333 56.784 58.000 0.194 0.000 0.931 312 F CB 1.823 41.025 39.000 0.336 0.000 1.260 312 F HN -0.442 nan 8.300 nan 0.000 0.465 313 V N 2.657 122.766 119.914 0.326 0.000 2.525 313 V HA 0.583 4.703 4.120 0.000 0.000 0.299 313 V C -0.855 175.259 176.094 0.034 0.000 1.034 313 V CA -0.925 61.501 62.300 0.210 0.000 0.863 313 V CB 1.933 33.912 31.823 0.259 0.000 0.999 313 V HN 0.655 nan 8.190 nan 0.000 0.423 314 V N 3.457 123.365 119.914 -0.009 0.000 2.612 314 V HA 0.866 4.986 4.120 0.000 0.000 0.301 314 V C -0.421 175.537 176.094 -0.226 0.000 1.046 314 V CA -0.648 61.555 62.300 -0.163 0.000 0.946 314 V CB 1.726 33.476 31.823 -0.122 0.000 1.003 314 V HN 0.493 nan 8.190 nan 0.000 0.459 315 V N 5.639 125.332 119.914 -0.369 0.000 2.487 315 V HA 0.685 4.806 4.120 0.000 0.000 0.298 315 V C -0.185 175.712 176.094 -0.327 0.000 1.028 315 V CA -0.404 61.623 62.300 -0.455 0.000 0.860 315 V CB 1.228 32.703 31.823 -0.579 0.000 0.991 315 V HN 1.048 nan 8.190 nan 0.000 0.427 316 L N 0.466 121.520 121.223 -0.282 0.000 2.376 316 L HA 0.814 5.154 4.340 0.000 0.000 0.258 316 L C -0.678 176.109 176.870 -0.138 0.000 1.013 316 L CA -0.785 53.949 54.840 -0.177 0.000 0.822 316 L CB 2.042 44.027 42.059 -0.122 0.000 1.388 316 L HN 0.426 nan 8.230 nan 0.000 0.413 317 D N 1.150 121.495 120.400 -0.092 0.000 2.339 317 D HA 0.326 4.966 4.640 0.000 0.000 0.256 317 D C 0.920 177.212 176.300 -0.014 0.000 1.214 317 D CA 0.447 54.417 54.000 -0.050 0.000 0.877 317 D CB 2.144 42.918 40.800 -0.043 0.000 1.111 317 D HN 0.774 nan 8.370 nan 0.000 0.478 318 A N 4.921 127.762 122.820 0.034 0.000 2.070 318 A HA -0.162 4.158 4.320 0.000 0.000 0.220 318 A C 1.983 179.588 177.584 0.036 0.000 1.159 318 A CA 1.248 53.325 52.037 0.067 0.000 0.656 318 A CB -0.221 18.895 19.000 0.192 0.000 0.800 318 A HN 0.646 nan 8.150 nan 0.000 0.453 319 K N -0.732 119.685 120.400 0.028 0.000 2.098 319 K HA -0.082 4.238 4.320 0.000 0.000 0.203 319 K C 1.935 178.534 176.600 -0.001 0.000 1.051 319 K CA 1.691 57.986 56.287 0.014 0.000 0.957 319 K CB -0.030 32.480 32.500 0.016 0.000 0.738 319 K HN 0.590 nan 8.250 nan 0.000 0.447 320 T N -4.509 110.040 114.554 -0.010 0.000 2.990 320 T HA 0.232 4.582 4.350 0.000 0.000 0.249 320 T C 1.271 175.955 174.700 -0.027 0.000 1.039 320 T CA 0.562 62.651 62.100 -0.018 0.000 1.036 320 T CB 0.727 69.582 68.868 -0.022 0.000 0.994 320 T HN 0.314 nan 8.240 nan 0.000 0.489 321 G N 1.657 110.438 108.800 -0.032 0.000 2.157 321 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 321 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 321 G C -0.168 174.698 174.900 -0.057 0.000 0.979 321 G CA 0.203 45.277 45.100 -0.043 0.000 0.650 321 G HN 0.940 nan 8.290 nan 0.000 0.529 322 E N 0.404 120.571 120.200 -0.056 0.000 2.376 322 E HA 0.412 4.762 4.350 0.000 0.000 0.266 322 E C 0.808 177.356 176.600 -0.088 0.000 1.009 322 E CA -0.744 55.617 56.400 -0.066 0.000 0.902 322 E CB 0.356 30.022 29.700 -0.056 0.000 0.972 322 E HN 0.311 nan 8.360 nan 0.000 0.439 323 R N 4.477 124.918 120.500 -0.099 0.000 2.404 323 R HA 0.047 4.387 4.340 0.000 0.000 0.315 323 R C 0.015 176.239 176.300 -0.127 0.000 1.032 323 R CA 0.496 56.520 56.100 -0.127 0.000 0.992 323 R CB 0.102 30.323 30.300 -0.133 0.000 0.959 323 R HN 0.759 nan 8.270 nan 0.000 0.428 324 L N 2.518 123.648 121.223 -0.156 0.000 2.425 324 L HA 0.453 4.793 4.340 0.000 0.000 0.215 324 L C 0.527 177.302 176.870 -0.158 0.000 1.065 324 L CA 0.506 55.262 54.840 -0.140 0.000 0.842 324 L CB 0.038 42.010 42.059 -0.145 0.000 1.033 324 L HN 0.786 nan 8.230 nan 0.000 0.474 325 A N -0.003 122.666 122.820 -0.252 0.000 2.567 325 A HA 0.578 4.899 4.320 0.000 0.000 0.291 325 A C -1.458 175.855 177.584 -0.452 0.000 1.048 325 A CA -0.563 51.280 52.037 -0.324 0.000 0.661 325 A CB 1.438 20.203 19.000 -0.393 0.000 1.288 325 A HN -0.054 nan 8.150 nan 0.000 0.424 326 K N 1.187 121.356 120.400 -0.386 0.000 2.668 326 K HA 0.584 4.904 4.320 0.000 0.000 0.246 326 K C -1.899 174.683 176.600 -0.030 0.000 0.976 326 K CA -0.368 55.765 56.287 -0.257 0.000 0.902 326 K CB 0.547 32.961 32.500 -0.143 0.000 1.172 326 K HN 0.450 nan 8.250 nan 0.000 0.452 327 F N 1.719 121.741 119.950 0.120 0.000 2.385 327 F HA 0.331 4.858 4.527 0.000 0.000 0.336 327 F C 0.676 176.542 175.800 0.111 0.000 1.100 327 F CA -0.903 57.156 58.000 0.099 0.000 1.116 327 F CB 1.211 40.242 39.000 0.051 0.000 1.166 327 F HN 0.407 nan 8.300 nan 0.000 0.511 328 E N 3.131 123.470 120.200 0.230 0.000 2.081 328 E HA 0.161 4.511 4.350 0.000 0.000 0.281 328 E C 0.512 177.035 176.600 -0.129 0.000 0.986 328 E CA -0.369 55.976 56.400 -0.092 0.000 0.796 328 E CB 0.739 30.416 29.700 -0.039 0.000 1.085 328 E HN 0.522 nan 8.360 nan 0.000 0.398 329 M N 1.788 121.251 119.600 -0.229 0.000 2.319 329 M HA 0.034 4.514 4.480 0.000 0.000 0.265 329 M C 1.496 177.676 176.300 -0.200 0.000 1.068 329 M CA 1.099 56.307 55.300 -0.153 0.000 1.118 329 M CB -0.856 31.657 32.600 -0.146 0.000 1.395 329 M HN 0.825 nan 8.290 nan 0.000 0.435 330 G N 0.711 109.307 108.800 -0.340 0.000 2.155 330 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 330 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 330 G C -0.054 174.391 174.900 -0.759 0.000 0.983 330 G CA 0.867 45.676 45.100 -0.485 0.000 0.676 330 G HN 0.582 nan 8.290 nan 0.000 0.528 331 H N -1.331 117.593 119.070 -0.244 0.000 3.017 331 H HA 0.483 5.039 4.556 0.000 0.000 0.346 331 H C -0.950 174.308 175.328 -0.117 0.000 1.286 331 H CA -1.053 54.860 56.048 -0.227 0.000 1.120 331 H CB 0.921 30.393 29.762 -0.484 0.000 1.860 331 H HN 0.045 nan 8.280 nan 0.000 0.542 332 E N 2.151 122.415 120.200 0.106 0.000 2.104 332 E HA 0.119 4.469 4.350 0.000 0.000 0.278 332 E C -0.258 176.409 176.600 0.111 0.000 1.127 332 E CA -0.046 56.401 56.400 0.078 0.000 0.897 332 E CB 0.480 30.223 29.700 0.072 0.000 1.043 332 E HN 0.259 nan 8.360 nan 0.000 0.410 333 I N 2.825 123.455 120.570 0.099 0.000 2.359 333 I HA 0.135 4.305 4.170 0.000 0.000 0.294 333 I C 1.113 177.299 176.117 0.114 0.000 0.987 333 I CA -0.284 61.090 61.300 0.123 0.000 1.225 333 I CB 1.310 39.380 38.000 0.117 0.000 1.366 333 I HN 0.363 nan 8.210 nan 0.000 0.466 334 D N 2.911 123.378 120.400 0.112 0.000 2.394 334 D HA 0.080 4.720 4.640 0.000 0.000 0.226 334 D C 0.086 176.479 176.300 0.156 0.000 0.990 334 D CA 0.774 54.844 54.000 0.118 0.000 0.902 334 D CB 1.015 41.858 40.800 0.071 0.000 1.038 334 D HN 0.401 nan 8.370 nan 0.000 0.499 335 S N 0.075 115.862 115.700 0.145 0.000 2.546 335 S HA 0.612 5.083 4.470 0.000 0.000 0.274 335 S C -0.313 174.379 174.600 0.154 0.000 1.121 335 S CA -0.785 57.512 58.200 0.161 0.000 0.887 335 S CB 2.529 65.838 63.200 0.183 0.000 1.094 335 S HN 0.173 nan 8.310 nan 0.000 0.474 336 I N -0.083 120.582 120.570 0.159 0.000 3.074 336 I HA 0.829 4.999 4.170 0.000 0.000 0.310 336 I C -0.925 175.292 176.117 0.168 0.000 1.153 336 I CA -0.677 60.719 61.300 0.159 0.000 0.993 336 I CB 2.380 40.466 38.000 0.144 0.000 1.237 336 I HN 0.539 nan 8.210 nan 0.000 0.443 337 N N 0.931 119.732 118.700 0.168 0.000 3.348 337 N HA 0.648 5.388 4.740 0.000 0.000 0.233 337 N C -1.812 173.777 175.510 0.131 0.000 1.440 337 N CA -0.227 52.928 53.050 0.174 0.000 0.887 337 N CB 2.500 41.123 38.487 0.225 0.000 1.410 337 N HN 0.840 nan 8.380 nan 0.000 0.502 338 V N -1.250 118.717 119.914 0.088 0.000 3.078 338 V HA 0.825 4.945 4.120 0.000 0.000 0.311 338 V C 0.162 176.317 176.094 0.101 0.000 1.138 338 V CA -0.776 61.502 62.300 -0.035 0.000 1.007 338 V CB 1.192 32.903 31.823 -0.187 0.000 1.045 338 V HN 0.768 nan 8.190 nan 0.000 0.432 339 S N 1.667 117.397 115.700 0.049 0.000 2.601 339 S HA 0.382 4.852 4.470 0.000 0.000 0.271 339 S C 0.196 174.837 174.600 0.068 0.000 1.305 339 S CA -0.563 57.715 58.200 0.130 0.000 1.022 339 S CB 1.222 64.487 63.200 0.108 0.000 0.940 339 S HN 0.801 nan 8.310 nan 0.000 0.525 340 Q N 1.374 121.173 119.800 -0.002 0.000 2.212 340 Q HA 0.164 4.504 4.340 0.000 0.000 0.213 340 Q C -0.286 175.670 176.000 -0.074 0.000 0.874 340 Q CA -0.071 55.620 55.803 -0.185 0.000 0.965 340 Q CB -0.369 28.261 28.738 -0.180 0.000 1.074 340 Q HN 0.864 nan 8.270 nan 0.000 0.473 341 D N -1.132 119.316 120.400 0.081 0.000 2.466 341 D HA 0.034 4.674 4.640 0.000 0.000 0.262 341 D C 0.923 177.324 176.300 0.169 0.000 1.177 341 D CA -0.630 53.426 54.000 0.093 0.000 1.035 341 D CB 0.933 41.772 40.800 0.064 0.000 1.105 341 D HN -0.128 nan 8.370 nan 0.000 0.551 342 E N -0.704 119.555 120.200 0.099 0.000 2.035 342 E HA -0.249 4.101 4.350 0.000 0.000 0.204 342 E C 0.253 176.875 176.600 0.037 0.000 1.025 342 E CA 1.391 57.837 56.400 0.077 0.000 0.835 342 E CB 0.100 29.825 29.700 0.041 0.000 0.764 342 E HN 0.191 nan 8.360 nan 0.000 0.457 343 K N 1.478 121.889 120.400 0.019 0.000 2.360 343 K HA 0.173 4.493 4.320 0.000 0.000 0.235 343 K C -2.530 174.059 176.600 -0.019 0.000 1.077 343 K CA -2.600 53.677 56.287 -0.016 0.000 1.035 343 K CB 1.084 33.576 32.500 -0.014 0.000 1.623 343 K HN -0.009 nan 8.250 nan 0.000 0.462 344 P HA -0.056 nan 4.420 nan 0.000 0.267 344 P C -0.746 176.485 177.300 -0.114 0.000 1.200 344 P CA -0.394 62.687 63.100 -0.033 0.000 0.772 344 P CB 0.792 32.466 31.700 -0.044 0.000 0.855 345 L N 3.084 124.187 121.223 -0.200 0.000 2.322 345 L HA 0.385 4.725 4.340 0.000 0.000 0.279 345 L C 0.068 176.630 176.870 -0.512 0.000 1.036 345 L CA -0.633 53.996 54.840 -0.351 0.000 0.807 345 L CB 1.003 42.777 42.059 -0.475 0.000 1.226 345 L HN 0.302 nan 8.230 nan 0.000 0.433 346 L N 4.039 125.025 121.223 -0.395 0.000 2.280 346 L HA 0.464 4.804 4.340 0.000 0.000 0.287 346 L C -1.319 175.405 176.870 -0.243 0.000 1.023 346 L CA -0.097 54.553 54.840 -0.317 0.000 0.819 346 L CB 0.588 42.560 42.059 -0.144 0.000 1.212 346 L HN 0.325 nan 8.230 nan 0.000 0.420 347 Y N 4.292 124.608 120.300 0.026 0.000 2.327 347 Y HA 0.657 5.207 4.550 0.000 0.000 0.336 347 Y C 0.500 176.446 175.900 0.077 0.000 1.035 347 Y CA -0.577 57.562 58.100 0.064 0.000 1.165 347 Y CB 1.375 39.860 38.460 0.041 0.000 1.181 347 Y HN 0.728 nan 8.280 nan 0.000 0.494 348 A N 4.835 127.825 122.820 0.284 0.000 2.323 348 A HA 0.603 4.923 4.320 0.000 0.000 0.305 348 A C -1.537 176.192 177.584 0.241 0.000 1.275 348 A CA -0.642 51.529 52.037 0.224 0.000 0.804 348 A CB 0.397 19.500 19.000 0.172 0.000 1.152 348 A HN 0.681 nan 8.150 nan 0.000 0.487 349 L N 2.819 124.139 121.223 0.160 0.000 2.282 349 L HA 0.667 5.007 4.340 0.000 0.000 0.288 349 L C 0.248 177.171 176.870 0.089 0.000 1.033 349 L CA 0.201 55.089 54.840 0.080 0.000 0.807 349 L CB 1.757 43.837 42.059 0.034 0.000 1.209 349 L HN 0.505 nan 8.230 nan 0.000 0.423 350 S N 2.506 118.243 115.700 0.061 0.000 2.438 350 S HA 0.322 4.792 4.470 0.000 0.000 0.316 350 S C 0.936 175.529 174.600 -0.013 0.000 1.084 350 S CA -0.337 57.909 58.200 0.077 0.000 1.107 350 S CB 0.880 64.191 63.200 0.184 0.000 0.981 350 S HN 0.852 nan 8.310 nan 0.000 0.466 351 T N 4.418 118.960 114.554 -0.020 0.000 2.821 351 T HA 0.001 4.351 4.350 0.000 0.000 0.267 351 T C 1.993 176.680 174.700 -0.022 0.000 1.046 351 T CA 1.458 63.520 62.100 -0.063 0.000 1.139 351 T CB -0.556 68.259 68.868 -0.088 0.000 0.871 351 T HN 0.759 nan 8.240 nan 0.000 0.454 352 G N 1.452 110.260 108.800 0.013 0.000 2.408 352 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 352 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 352 G C 1.152 176.062 174.900 0.016 0.000 1.150 352 G CA 0.655 45.771 45.100 0.027 0.000 0.776 352 G HN 0.390 nan 8.290 nan 0.000 0.542 353 D N 0.353 120.760 120.400 0.012 0.000 2.349 353 D HA 0.084 4.724 4.640 0.000 0.000 0.215 353 D C 0.733 176.978 176.300 -0.092 0.000 1.016 353 D CA 0.154 54.146 54.000 -0.013 0.000 0.870 353 D CB 0.102 40.921 40.800 0.032 0.000 0.917 353 D HN 0.194 nan 8.370 nan 0.000 0.524 354 K N -0.234 120.099 120.400 -0.112 0.000 3.077 354 K HA -0.139 4.181 4.320 0.000 0.000 0.264 354 K C -0.621 175.817 176.600 -0.270 0.000 1.008 354 K CA 0.660 56.836 56.287 -0.185 0.000 0.740 354 K CB -2.044 30.353 32.500 -0.172 0.000 1.273 354 K HN 0.050 nan 8.250 nan 0.000 0.477 355 T N 0.307 114.681 114.554 -0.301 0.000 2.886 355 T HA 0.537 4.887 4.350 0.000 0.000 0.292 355 T C -1.118 173.250 174.700 -0.553 0.000 1.012 355 T CA -0.853 60.957 62.100 -0.482 0.000 0.982 355 T CB 1.610 70.083 68.868 -0.659 0.000 1.018 355 T HN 0.183 nan 8.240 nan 0.000 0.451 356 L N 3.997 124.917 121.223 -0.504 0.000 2.265 356 L HA 0.539 4.879 4.340 0.000 0.000 0.289 356 L C -1.504 175.143 176.870 -0.370 0.000 1.033 356 L CA -0.431 54.213 54.840 -0.327 0.000 0.814 356 L CB -0.012 41.924 42.059 -0.206 0.000 1.203 356 L HN 0.606 nan 8.230 nan 0.000 0.423 357 Y N 5.575 125.894 120.300 0.032 0.000 2.320 357 Y HA 0.505 5.055 4.550 0.000 0.000 0.334 357 Y C 0.079 176.101 175.900 0.202 0.000 1.055 357 Y CA -0.442 57.702 58.100 0.074 0.000 1.143 357 Y CB 1.130 39.686 38.460 0.160 0.000 1.193 357 Y HN 0.416 nan 8.280 nan 0.000 0.477 358 I N 4.649 125.353 120.570 0.223 0.000 2.330 358 I HA 0.276 4.446 4.170 0.000 0.000 0.289 358 I C -0.185 175.949 176.117 0.028 0.000 1.001 358 I CA -0.361 61.045 61.300 0.177 0.000 1.193 358 I CB 0.506 38.584 38.000 0.128 0.000 1.345 358 I HN 0.635 nan 8.210 nan 0.000 0.461 359 H N 3.150 122.188 119.070 -0.053 0.000 2.651 359 H HA 0.260 4.816 4.556 0.000 0.000 0.353 359 H C -1.084 174.145 175.328 -0.165 0.000 1.178 359 H CA -0.869 55.116 56.048 -0.105 0.000 1.224 359 H CB 2.453 32.143 29.762 -0.119 0.000 1.702 359 H HN 0.490 nan 8.280 nan 0.000 0.550 360 D N 0.120 120.490 120.400 -0.051 0.000 2.317 360 D HA 0.194 4.835 4.640 0.000 0.000 0.252 360 D C 0.735 176.964 176.300 -0.118 0.000 1.174 360 D CA -0.244 53.698 54.000 -0.096 0.000 0.866 360 D CB 1.111 41.850 40.800 -0.101 0.000 1.127 360 D HN 0.585 nan 8.370 nan 0.000 0.467 361 A N 3.588 126.363 122.820 -0.075 0.000 2.172 361 A HA -0.102 4.218 4.320 0.000 0.000 0.216 361 A C 1.814 179.508 177.584 0.182 0.000 1.154 361 A CA 1.203 53.263 52.037 0.038 0.000 0.701 361 A CB -0.393 18.588 19.000 -0.031 0.000 0.789 361 A HN 0.693 nan 8.150 nan 0.000 0.465 362 E N 0.297 120.532 120.200 0.058 0.000 2.045 362 E HA -0.083 4.267 4.350 0.000 0.000 0.190 362 E C 2.232 178.900 176.600 0.113 0.000 0.968 362 E CA 1.625 58.091 56.400 0.110 0.000 0.813 362 E CB -0.156 29.563 29.700 0.032 0.000 0.780 362 E HN 0.544 nan 8.360 nan 0.000 0.455 363 S N -1.462 114.195 115.700 -0.071 0.000 2.458 363 S HA 0.227 4.697 4.470 0.000 0.000 0.223 363 S C 1.742 176.018 174.600 -0.540 0.000 1.019 363 S CA 0.566 58.690 58.200 -0.127 0.000 0.937 363 S CB 0.292 63.438 63.200 -0.090 0.000 0.788 363 S HN 0.596 nan 8.310 nan 0.000 0.511 364 G N 1.919 110.211 108.800 -0.846 0.000 2.157 364 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 364 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 364 G C -0.182 174.507 174.900 -0.351 0.000 0.979 364 G CA 0.170 44.522 45.100 -1.246 0.000 0.650 364 G HN 0.947 nan 8.290 nan 0.000 0.529 365 E N 0.586 120.658 120.200 -0.213 0.000 2.354 365 E HA 0.478 4.828 4.350 0.000 0.000 0.269 365 E C 0.117 176.616 176.600 -0.168 0.000 1.036 365 E CA -0.518 55.814 56.400 -0.113 0.000 0.876 365 E CB 1.090 30.726 29.700 -0.106 0.000 1.009 365 E HN 0.383 nan 8.360 nan 0.000 0.416 366 E N 2.892 122.910 120.200 -0.302 0.000 2.299 366 E HA -0.018 4.332 4.350 0.000 0.000 0.272 366 E C -0.048 176.388 176.600 -0.273 0.000 1.043 366 E CA -0.407 55.633 56.400 -0.599 0.000 0.895 366 E CB 0.613 30.021 29.700 -0.487 0.000 1.011 366 E HN 0.564 nan 8.360 nan 0.000 0.432 367 L N 5.016 126.103 121.223 -0.227 0.000 2.200 367 L HA 0.155 4.495 4.340 0.000 0.000 0.200 367 L C 1.019 177.842 176.870 -0.079 0.000 1.072 367 L CA 1.234 56.004 54.840 -0.116 0.000 0.787 367 L CB -0.483 41.524 42.059 -0.086 0.000 0.957 367 L HN 0.627 nan 8.230 nan 0.000 0.459 368 R N -1.773 118.687 120.500 -0.067 0.000 2.762 368 R HA 0.675 5.015 4.340 0.000 0.000 0.271 368 R C -1.230 175.062 176.300 -0.015 0.000 1.038 368 R CA -0.424 55.657 56.100 -0.033 0.000 0.906 368 R CB 1.504 31.788 30.300 -0.028 0.000 1.259 368 R HN -0.045 nan 8.270 nan 0.000 0.457 369 S N -0.415 115.261 115.700 -0.041 0.000 2.570 369 S HA 0.637 5.107 4.470 0.000 0.000 0.270 369 S C -1.205 173.298 174.600 -0.161 0.000 1.149 369 S CA -0.775 57.354 58.200 -0.120 0.000 0.837 369 S CB 2.168 65.281 63.200 -0.146 0.000 1.124 369 S HN 0.416 nan 8.310 nan 0.000 0.465 370 V N 3.367 123.137 119.914 -0.240 0.000 2.443 370 V HA 0.519 4.639 4.120 0.000 0.000 0.293 370 V C -0.438 175.473 176.094 -0.306 0.000 1.021 370 V CA -0.715 61.450 62.300 -0.225 0.000 0.848 370 V CB 1.003 32.707 31.823 -0.198 0.000 0.998 370 V HN 1.044 nan 8.190 nan 0.000 0.424 371 N N 2.939 121.482 118.700 -0.262 0.000 2.681 371 N HA 0.320 5.060 4.740 0.000 0.000 0.311 371 N C 0.023 175.367 175.510 -0.277 0.000 1.303 371 N CA -0.887 51.997 53.050 -0.276 0.000 0.926 371 N CB 0.124 38.488 38.487 -0.206 0.000 1.136 371 N HN 0.553 nan 8.380 nan 0.000 0.592 372 Q N -1.628 118.026 119.800 -0.244 0.000 2.435 372 Q HA -0.149 4.191 4.340 0.000 0.000 0.312 372 Q C -0.957 174.813 176.000 -0.383 0.000 1.333 372 Q CA 0.155 55.817 55.803 -0.236 0.000 0.883 372 Q CB -1.521 27.125 28.738 -0.154 0.000 1.170 372 Q HN 0.350 nan 8.270 nan 0.000 0.443 373 L N 0.605 121.514 121.223 -0.524 0.000 2.536 373 L HA 0.380 4.720 4.340 0.000 0.000 0.242 373 L C 1.286 177.761 176.870 -0.659 0.000 1.280 373 L CA 1.778 56.032 54.840 -0.977 0.000 1.221 373 L CB 0.025 41.575 42.059 -0.849 0.000 1.449 373 L HN 0.526 nan 8.230 nan 0.000 0.405 374 G N 0.133 108.733 108.800 -0.333 0.000 2.542 374 G HA2 -0.282 3.678 3.960 0.000 0.000 0.235 374 G HA3 -0.282 3.678 3.960 0.000 0.000 0.235 374 G C 0.792 175.453 174.900 -0.398 0.000 1.286 374 G CA 0.092 45.081 45.100 -0.185 0.000 0.904 374 G HN 0.406 nan 8.290 nan 0.000 0.577 375 H N 0.548 119.600 119.070 -0.029 0.000 2.545 375 H HA 0.350 4.906 4.556 0.000 0.000 0.283 375 H C 1.777 177.012 175.328 -0.155 0.000 0.997 375 H CA 1.255 57.276 56.048 -0.045 0.000 1.269 375 H CB 1.007 30.769 29.762 -0.001 0.000 1.451 375 H HN 1.226 nan 8.280 nan 0.000 0.508 376 G N 2.832 111.482 108.800 -0.249 0.000 4.379 376 G HA2 0.158 4.118 3.960 0.000 0.000 0.243 376 G HA3 0.158 4.118 3.960 0.000 0.000 0.243 376 G C -3.006 171.670 174.900 -0.374 0.000 1.009 376 G CA -0.776 44.009 45.100 -0.524 0.000 0.646 376 G HN -0.076 nan 8.290 nan 0.000 0.475 377 P HA 0.081 nan 4.420 nan 0.000 0.265 377 P C -0.174 177.012 177.300 -0.189 0.000 1.193 377 P CA 0.484 63.479 63.100 -0.175 0.000 0.765 377 P CB 1.980 33.575 31.700 -0.175 0.000 0.823 378 Q N 0.979 120.680 119.800 -0.165 0.000 2.279 378 Q HA 0.174 4.514 4.340 0.000 0.000 0.261 378 Q C -0.194 175.843 176.000 0.063 0.000 0.796 378 Q CA 0.135 55.830 55.803 -0.180 0.000 0.971 378 Q CB 1.062 29.477 28.738 -0.538 0.000 1.179 378 Q HN 0.259 nan 8.270 nan 0.000 0.505 379 V N 2.114 122.086 119.914 0.097 0.000 2.448 379 V HA 0.447 4.567 4.120 0.000 0.000 0.295 379 V C -0.561 175.602 176.094 0.114 0.000 1.025 379 V CA -0.548 61.860 62.300 0.179 0.000 0.859 379 V CB 1.804 33.755 31.823 0.214 0.000 0.988 379 V HN 0.142 nan 8.190 nan 0.000 0.431 380 I N 3.829 124.471 120.570 0.119 0.000 2.404 380 I HA 0.577 4.748 4.170 0.000 0.000 0.293 380 I C -0.060 176.111 176.117 0.090 0.000 0.992 380 I CA -0.115 61.230 61.300 0.076 0.000 1.149 380 I CB 2.021 40.064 38.000 0.073 0.000 1.315 380 I HN 0.527 nan 8.210 nan 0.000 0.446 381 T N 3.201 117.806 114.554 0.085 0.000 2.861 381 T HA 0.615 4.965 4.350 0.000 0.000 0.287 381 T C -0.226 174.556 174.700 0.137 0.000 1.003 381 T CA -0.721 61.428 62.100 0.081 0.000 0.977 381 T CB 1.927 70.795 68.868 0.000 0.000 0.996 381 T HN 0.745 nan 8.240 nan 0.000 0.448 382 T N -0.744 113.884 114.554 0.124 0.000 2.906 382 T HA 0.852 5.202 4.350 0.000 0.000 0.295 382 T C -0.608 174.157 174.700 0.108 0.000 1.075 382 T CA -1.012 61.177 62.100 0.149 0.000 1.005 382 T CB 1.804 70.775 68.868 0.173 0.000 1.136 382 T HN 0.765 nan 8.240 nan 0.000 0.498 383 A N 1.020 123.904 122.820 0.105 0.000 2.312 383 A HA 0.642 4.962 4.320 0.000 0.000 0.328 383 A C -0.334 177.274 177.584 0.040 0.000 1.158 383 A CA -0.641 51.427 52.037 0.053 0.000 0.821 383 A CB 0.793 19.819 19.000 0.044 0.000 1.170 383 A HN 0.862 nan 8.150 nan 0.000 0.490 384 D N 2.756 123.166 120.400 0.017 0.000 2.499 384 D HA 0.366 5.006 4.640 0.000 0.000 0.225 384 D C 0.538 176.835 176.300 -0.005 0.000 1.124 384 D CA -0.111 53.886 54.000 -0.005 0.000 0.938 384 D CB 0.393 41.182 40.800 -0.018 0.000 1.014 384 D HN 0.472 nan 8.370 nan 0.000 0.517 385 M N 1.043 120.644 119.600 0.002 0.000 2.561 385 M HA 0.211 4.691 4.480 0.000 0.000 0.238 385 M C 1.252 177.554 176.300 0.004 0.000 1.131 385 M CA -0.093 55.210 55.300 0.006 0.000 1.046 385 M CB 0.740 33.349 32.600 0.015 0.000 1.532 385 M HN 0.191 nan 8.290 nan 0.000 0.497 386 G N 0.000 108.798 108.800 -0.004 0.000 5.446 386 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 386 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 386 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925