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 2ocx_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKERFVISRR RTGFGDCLWS LASAWSYAQR TGRTLVIDWR GSCYVEQPFS DATA SEQUENCE NAFPAFFEPV EDIAGVPVIC DDRVNQLSFP GPFFPRWWNR PSIDCINRPD DATA SEQUENCE EQIFRERDEL TELFQAREDS EANTIVCDAC LXWRCSEEAE RLIFRNIKLR DATA SEQUENCE SEIRARIDAL YEEHFSGHSI IGVHVRHXXX XXXXXXXXXW ADSELALHQV DATA SEQUENCE CXAIRKAKAL SYPKPVKVFL CTDSAQVLDQ VSGLFPDVFA VPKXXXXXXX DATA SEQUENCE XXXXXAEXGI EGGASALIDX YLLARCATVI RFPPTSAFTR YARLLVPRII DATA SEQUENCE EFDLSNPGHL TXIDNP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.687 174.700 -0.022 0.000 1.109 2 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 2 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 3 K N 1.038 121.425 120.400 -0.022 0.000 2.281 3 K HA 0.576 4.894 4.320 -0.003 0.000 0.242 3 K C -0.339 176.233 176.600 -0.047 0.000 0.971 3 K CA -1.026 55.257 56.287 -0.008 0.000 0.834 3 K CB 2.391 34.905 32.500 0.024 0.000 1.181 3 K HN 0.612 nan 8.250 nan 0.000 0.435 4 E N 1.775 121.943 120.200 -0.054 0.000 2.354 4 E HA 0.081 4.429 4.350 -0.003 0.000 0.269 4 E C -0.751 175.633 176.600 -0.359 0.000 1.036 4 E CA -0.102 56.152 56.400 -0.244 0.000 0.876 4 E CB 0.722 30.273 29.700 -0.248 0.000 1.009 4 E HN 0.290 nan 8.360 nan 0.000 0.416 5 R N 2.758 122.902 120.500 -0.594 0.000 2.854 5 R HA 0.520 4.858 4.340 -0.003 0.000 0.271 5 R C -1.153 174.768 176.300 -0.632 0.000 0.994 5 R CA -0.766 55.102 56.100 -0.386 0.000 0.945 5 R CB 1.315 31.523 30.300 -0.153 0.000 1.194 5 R HN 0.358 nan 8.270 nan 0.000 0.476 6 F N -0.256 119.690 119.950 -0.006 0.000 2.599 6 F HA 0.513 5.038 4.527 -0.003 0.000 0.311 6 F C -0.442 175.332 175.800 -0.043 0.000 1.076 6 F CA -1.047 56.920 58.000 -0.054 0.000 0.937 6 F CB 2.050 40.985 39.000 -0.107 0.000 1.282 6 F HN 0.003 nan 8.300 nan 0.000 0.460 7 V N 3.509 123.486 119.914 0.105 0.000 2.487 7 V HA 0.462 4.580 4.120 -0.003 0.000 0.298 7 V C -0.342 175.740 176.094 -0.021 0.000 1.028 7 V CA -0.700 61.644 62.300 0.074 0.000 0.860 7 V CB 1.783 33.662 31.823 0.095 0.000 0.991 7 V HN 0.542 nan 8.190 nan 0.000 0.427 8 I N 3.255 123.779 120.570 -0.076 0.000 2.330 8 I HA 0.334 4.502 4.170 -0.003 0.000 0.289 8 I C 0.395 176.478 176.117 -0.057 0.000 1.001 8 I CA -0.066 61.140 61.300 -0.157 0.000 1.193 8 I CB 1.766 39.602 38.000 -0.274 0.000 1.345 8 I HN 0.577 nan 8.210 nan 0.000 0.461 9 S N 7.596 123.292 115.700 -0.007 0.000 2.409 9 S HA 0.381 4.850 4.470 -0.003 0.000 0.308 9 S C -0.168 174.526 174.600 0.157 0.000 1.080 9 S CA -0.749 57.505 58.200 0.089 0.000 1.081 9 S CB -0.117 63.158 63.200 0.124 0.000 1.009 9 S HN 0.455 nan 8.310 nan 0.000 0.502 10 R N 3.473 124.054 120.500 0.135 0.000 2.338 10 R HA 0.620 4.959 4.340 -0.003 0.000 0.317 10 R C -0.531 175.869 176.300 0.166 0.000 0.968 10 R CA -0.879 55.329 56.100 0.181 0.000 0.849 10 R CB 1.456 31.820 30.300 0.107 0.000 1.128 10 R HN 0.475 nan 8.270 nan 0.000 0.448 11 R N 0.994 121.594 120.500 0.166 0.000 2.634 11 R HA 0.264 4.602 4.340 -0.003 0.000 0.263 11 R C -0.596 175.608 176.300 -0.159 0.000 1.060 11 R CA -0.471 55.627 56.100 -0.003 0.000 0.898 11 R CB 1.436 31.721 30.300 -0.025 0.000 1.253 11 R HN 0.653 nan 8.270 nan 0.000 0.461 12 R N 0.478 120.885 120.500 -0.156 0.000 2.569 12 R HA 0.192 4.530 4.340 -0.003 0.000 0.422 12 R C -0.128 176.033 176.300 -0.233 0.000 0.980 12 R CA 0.252 56.251 56.100 -0.168 0.000 1.164 12 R CB 1.284 31.549 30.300 -0.058 0.000 1.520 12 R HN 0.796 nan 8.270 nan 0.000 0.567 13 T N -2.448 111.960 114.554 -0.244 0.000 2.923 13 T HA 0.491 4.839 4.350 -0.003 0.000 0.282 13 T C 1.055 175.591 174.700 -0.275 0.000 1.137 13 T CA -0.402 61.568 62.100 -0.217 0.000 0.958 13 T CB 0.263 69.064 68.868 -0.112 0.000 1.961 13 T HN 0.089 nan 8.240 nan 0.000 0.586 14 G N -0.569 108.149 108.800 -0.136 0.000 2.554 14 G HA2 0.349 4.307 3.960 -0.003 0.000 0.238 14 G HA3 0.349 4.307 3.960 -0.003 0.000 0.238 14 G C 0.002 174.871 174.900 -0.052 0.000 1.259 14 G CA -0.579 44.501 45.100 -0.034 0.000 0.843 14 G HN 0.522 nan 8.290 nan 0.000 0.582 15 F N 1.385 121.419 119.950 0.141 0.000 2.293 15 F HA 0.017 4.542 4.527 -0.003 0.000 0.300 15 F C 2.695 178.559 175.800 0.106 0.000 1.086 15 F CA 1.261 59.285 58.000 0.040 0.000 1.375 15 F CB -0.361 38.683 39.000 0.073 0.000 1.045 15 F HN 0.518 nan 8.300 nan 0.000 0.516 16 G N -0.533 108.465 108.800 0.331 0.000 2.404 16 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.215 16 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.215 16 G C 1.506 176.590 174.900 0.307 0.000 1.174 16 G CA 1.073 46.356 45.100 0.304 0.000 0.780 16 G HN 0.286 nan 8.290 nan 0.000 0.537 17 D N 0.280 120.819 120.400 0.231 0.000 2.092 17 D HA -0.125 4.513 4.640 -0.003 0.000 0.193 17 D C 2.560 178.941 176.300 0.136 0.000 0.994 17 D CA 1.261 55.358 54.000 0.162 0.000 0.828 17 D CB -0.722 40.122 40.800 0.073 0.000 0.963 17 D HN 0.257 nan 8.370 nan 0.000 0.450 18 C N 0.224 119.549 119.300 0.043 0.000 2.398 18 C HA -0.107 4.351 4.460 -0.003 0.000 0.276 18 C C 3.027 178.148 174.990 0.220 0.000 1.222 18 C CA 0.447 59.465 59.018 -0.001 0.000 1.746 18 C CB -1.246 26.229 27.740 -0.442 0.000 2.039 18 C HN 0.416 nan 8.230 nan 0.000 0.470 19 L N -1.129 120.226 121.223 0.220 0.000 2.109 19 L HA -0.109 4.229 4.340 -0.003 0.000 0.207 19 L C 2.655 179.590 176.870 0.109 0.000 1.086 19 L CA 1.136 56.038 54.840 0.102 0.000 0.760 19 L CB -0.634 41.321 42.059 -0.173 0.000 0.910 19 L HN 0.522 nan 8.230 nan 0.000 0.437 20 W N 1.180 122.483 121.300 0.005 0.000 2.354 20 W HA -0.171 4.488 4.660 -0.003 0.000 0.315 20 W C 2.710 179.250 176.519 0.035 0.000 1.206 20 W CA 1.667 59.012 57.345 0.000 0.000 1.290 20 W CB -0.588 28.851 29.460 -0.034 0.000 1.152 20 W HN 0.064 nan 8.180 nan 0.000 0.489 21 S N 0.800 116.685 115.700 0.307 0.000 2.382 21 S HA -0.215 4.254 4.470 -0.003 0.000 0.228 21 S C 1.752 176.491 174.600 0.232 0.000 1.027 21 S CA 1.344 59.668 58.200 0.206 0.000 0.991 21 S CB -0.828 62.457 63.200 0.141 0.000 0.823 21 S HN 0.213 nan 8.310 nan 0.000 0.469 22 L N 2.163 123.529 121.223 0.237 0.000 2.012 22 L HA -0.099 4.239 4.340 -0.003 0.000 0.210 22 L C 2.377 179.356 176.870 0.182 0.000 1.073 22 L CA 1.983 56.940 54.840 0.195 0.000 0.748 22 L CB -1.125 41.026 42.059 0.154 0.000 0.891 22 L HN 0.261 nan 8.230 nan 0.000 0.431 23 A N -1.671 121.249 122.820 0.167 0.000 1.940 23 A HA -0.207 4.111 4.320 -0.003 0.000 0.219 23 A C 2.386 180.146 177.584 0.292 0.000 1.176 23 A CA 2.056 54.200 52.037 0.179 0.000 0.631 23 A CB -0.917 18.155 19.000 0.121 0.000 0.814 23 A HN 0.554 nan 8.150 nan 0.000 0.446 24 S N -0.156 115.712 115.700 0.279 0.000 2.356 24 S HA -0.027 4.441 4.470 -0.003 0.000 0.223 24 S C 2.349 177.005 174.600 0.092 0.000 1.032 24 S CA 1.194 59.532 58.200 0.230 0.000 1.005 24 S CB -0.519 62.872 63.200 0.319 0.000 0.867 24 S HN 0.813 nan 8.310 nan 0.000 0.449 25 A N 0.692 123.612 122.820 0.167 0.000 1.877 25 A HA -0.169 4.149 4.320 -0.003 0.000 0.216 25 A C 1.847 179.467 177.584 0.059 0.000 1.186 25 A CA 1.596 53.703 52.037 0.117 0.000 0.620 25 A CB -1.234 17.854 19.000 0.146 0.000 0.822 25 A HN 0.718 nan 8.150 nan 0.000 0.443 26 W N 0.880 122.158 121.300 -0.036 0.000 2.318 26 W HA -0.242 4.416 4.660 -0.003 0.000 0.313 26 W C 2.679 179.149 176.519 -0.082 0.000 1.221 26 W CA 2.494 59.801 57.345 -0.064 0.000 1.266 26 W CB -0.395 29.025 29.460 -0.067 0.000 1.150 26 W HN 0.299 nan 8.180 nan 0.000 0.496 27 S N -1.015 114.708 115.700 0.038 0.000 2.370 27 S HA -0.328 4.141 4.470 -0.003 0.000 0.226 27 S C 1.886 176.229 174.600 -0.428 0.000 1.033 27 S CA 1.651 59.715 58.200 -0.227 0.000 1.011 27 S CB -1.056 62.188 63.200 0.073 0.000 0.852 27 S HN 0.470 nan 8.310 nan 0.000 0.457 28 Y N 1.863 121.840 120.300 -0.538 0.000 2.242 28 Y HA 0.121 4.669 4.550 -0.003 0.000 0.291 28 Y C 2.449 178.108 175.900 -0.402 0.000 1.137 28 Y CA 0.923 58.700 58.100 -0.538 0.000 1.181 28 Y CB -0.910 37.104 38.460 -0.743 0.000 0.989 28 Y HN 0.329 nan 8.280 nan 0.000 0.527 29 A N 0.075 122.681 122.820 -0.358 0.000 1.908 29 A HA -0.250 4.069 4.320 -0.003 0.000 0.218 29 A C 2.255 179.528 177.584 -0.519 0.000 1.181 29 A CA 1.876 53.681 52.037 -0.386 0.000 0.627 29 A CB -0.839 17.971 19.000 -0.317 0.000 0.818 29 A HN 0.529 nan 8.150 nan 0.000 0.445 30 Q N -0.036 119.317 119.800 -0.744 0.000 2.020 30 Q HA -0.221 4.117 4.340 -0.003 0.000 0.202 30 Q C 2.347 178.055 176.000 -0.487 0.000 0.982 30 Q CA 2.036 57.413 55.803 -0.710 0.000 0.838 30 Q CB -0.395 27.676 28.738 -1.111 0.000 0.899 30 Q HN 0.711 nan 8.270 nan 0.000 0.423 31 R N -0.271 119.933 120.500 -0.494 0.000 2.091 31 R HA -0.124 4.215 4.340 -0.003 0.000 0.238 31 R C 1.879 177.939 176.300 -0.399 0.000 1.136 31 R CA 2.019 57.885 56.100 -0.391 0.000 0.959 31 R CB -0.208 29.862 30.300 -0.383 0.000 0.856 31 R HN 0.418 nan 8.270 nan 0.000 0.437 32 T N -3.934 110.307 114.554 -0.522 0.000 3.069 32 T HA 0.245 4.593 4.350 -0.003 0.000 0.252 32 T C 0.866 175.374 174.700 -0.321 0.000 1.053 32 T CA 0.345 62.172 62.100 -0.455 0.000 0.964 32 T CB 0.913 69.386 68.868 -0.659 0.000 1.005 32 T HN 0.407 nan 8.240 nan 0.000 0.532 33 G N 1.786 110.402 108.800 -0.307 0.000 2.248 33 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.263 33 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.263 33 G C -0.160 174.595 174.900 -0.242 0.000 1.082 33 G CA -0.355 44.600 45.100 -0.240 0.000 0.863 33 G HN 0.705 nan 8.290 nan 0.000 0.495 34 R N -0.664 119.675 120.500 -0.268 0.000 2.787 34 R HA 0.685 5.023 4.340 -0.003 0.000 0.271 34 R C -0.069 176.082 176.300 -0.247 0.000 0.993 34 R CA -0.632 55.312 56.100 -0.260 0.000 0.993 34 R CB 1.171 31.356 30.300 -0.192 0.000 1.155 34 R HN 0.138 nan 8.270 nan 0.000 0.486 35 T N 2.030 116.413 114.554 -0.285 0.000 2.856 35 T HA 0.259 4.607 4.350 -0.003 0.000 0.292 35 T C -0.628 174.043 174.700 -0.048 0.000 0.980 35 T CA -0.437 61.560 62.100 -0.172 0.000 1.091 35 T CB 0.729 69.468 68.868 -0.215 0.000 0.936 35 T HN 0.173 nan 8.240 nan 0.000 0.503 36 L N 5.028 126.231 121.223 -0.033 0.000 2.289 36 L HA 0.630 4.968 4.340 -0.003 0.000 0.285 36 L C -0.939 175.906 176.870 -0.042 0.000 1.049 36 L CA -0.332 54.491 54.840 -0.029 0.000 0.804 36 L CB 1.050 43.099 42.059 -0.017 0.000 1.195 36 L HN 0.392 nan 8.230 nan 0.000 0.428 37 V N 6.746 126.602 119.914 -0.096 0.000 2.384 37 V HA 0.404 4.522 4.120 -0.003 0.000 0.287 37 V C 0.144 176.136 176.094 -0.169 0.000 1.020 37 V CA -0.482 61.723 62.300 -0.159 0.000 0.850 37 V CB 1.387 32.991 31.823 -0.365 0.000 0.987 37 V HN 0.594 nan 8.190 nan 0.000 0.436 38 I N 4.224 124.646 120.570 -0.245 0.000 2.301 38 I HA 0.321 4.489 4.170 -0.003 0.000 0.292 38 I C -0.335 175.656 176.117 -0.209 0.000 1.046 38 I CA 0.077 61.164 61.300 -0.355 0.000 1.282 38 I CB 0.835 38.329 38.000 -0.843 0.000 1.409 38 I HN 0.543 nan 8.210 nan 0.000 0.484 39 D N 7.177 127.581 120.400 0.007 0.000 2.446 39 D HA 0.203 4.841 4.640 -0.003 0.000 0.251 39 D C -0.527 176.036 176.300 0.439 0.000 1.137 39 D CA -0.429 53.669 54.000 0.163 0.000 0.890 39 D CB 0.614 41.488 40.800 0.124 0.000 1.071 39 D HN 0.306 nan 8.370 nan 0.000 0.528 40 W N 3.419 124.831 121.300 0.187 0.000 3.015 40 W HA 0.318 4.976 4.660 -0.003 0.000 0.429 40 W C 0.488 177.132 176.519 0.209 0.000 0.976 40 W CA -0.849 56.629 57.345 0.222 0.000 2.086 40 W CB -0.439 29.222 29.460 0.335 0.000 1.125 40 W HN 0.117 nan 8.180 nan 0.000 0.721 41 R N 0.234 120.959 120.500 0.374 0.000 2.570 41 R HA 0.305 4.643 4.340 -0.003 0.000 0.277 41 R C 1.416 177.846 176.300 0.218 0.000 1.039 41 R CA 1.262 57.532 56.100 0.283 0.000 1.065 41 R CB 0.089 30.554 30.300 0.275 0.000 0.964 41 R HN 0.320 nan 8.270 nan 0.000 0.428 42 G N 1.485 110.375 108.800 0.150 0.000 2.143 42 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.249 42 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.249 42 G C 0.251 175.183 174.900 0.052 0.000 0.981 42 G CA 0.349 45.493 45.100 0.075 0.000 0.665 42 G HN 0.661 nan 8.290 nan 0.000 0.528 43 S N -0.458 115.306 115.700 0.106 0.000 2.561 43 S HA 0.135 4.603 4.470 -0.003 0.000 0.294 43 S C 2.366 176.933 174.600 -0.055 0.000 1.294 43 S CA 0.824 59.048 58.200 0.040 0.000 1.055 43 S CB -0.052 63.280 63.200 0.220 0.000 0.819 43 S HN 1.561 nan 8.310 nan 0.000 0.503 44 C N 4.534 123.683 119.300 -0.251 0.000 2.409 44 C HA 0.028 4.486 4.460 -0.003 0.000 0.288 44 C C 1.680 176.439 174.990 -0.384 0.000 1.395 44 C CA 0.185 58.977 59.018 -0.377 0.000 1.792 44 C CB -2.113 25.286 27.740 -0.569 0.000 1.847 44 C HN 0.919 nan 8.230 nan 0.000 0.534 45 Y N 0.633 120.940 120.300 0.012 0.000 2.462 45 Y HA 0.429 4.977 4.550 -0.003 0.000 0.261 45 Y C 1.022 177.061 175.900 0.231 0.000 1.146 45 Y CA 0.011 58.191 58.100 0.134 0.000 1.283 45 Y CB -0.007 38.561 38.460 0.180 0.000 1.090 45 Y HN 0.148 nan 8.280 nan 0.000 0.526 46 V N 0.344 120.431 119.914 0.288 0.000 2.448 46 V HA 0.145 4.263 4.120 -0.003 0.000 0.295 46 V C 0.904 177.061 176.094 0.105 0.000 1.025 46 V CA -0.935 61.497 62.300 0.220 0.000 0.859 46 V CB 2.033 34.006 31.823 0.250 0.000 0.988 46 V HN 0.168 nan 8.190 nan 0.000 0.431 47 E N 2.657 122.902 120.200 0.076 0.000 2.072 47 E HA -0.111 4.237 4.350 -0.003 0.000 0.190 47 E C 0.306 176.896 176.600 -0.017 0.000 0.982 47 E CA 0.632 57.047 56.400 0.025 0.000 0.803 47 E CB 0.287 30.003 29.700 0.027 0.000 0.755 47 E HN 0.755 nan 8.360 nan 0.000 0.453 48 Q N 1.572 121.368 119.800 -0.007 0.000 2.281 48 Q HA 0.036 4.374 4.340 -0.003 0.000 0.267 48 Q C -1.760 174.170 176.000 -0.117 0.000 1.053 48 Q CA -1.014 54.758 55.803 -0.052 0.000 0.905 48 Q CB 1.084 29.827 28.738 0.009 0.000 1.195 48 Q HN 0.213 nan 8.270 nan 0.000 0.398 49 P HA -0.085 nan 4.420 nan 0.000 0.229 49 P C -0.233 176.854 177.300 -0.356 0.000 1.160 49 P CA 0.997 63.838 63.100 -0.432 0.000 0.777 49 P CB 0.311 31.577 31.700 -0.723 0.000 0.814 50 F N -0.785 119.219 119.950 0.090 0.000 2.678 50 F HA 0.268 4.793 4.527 -0.003 0.000 0.305 50 F C 1.291 177.155 175.800 0.107 0.000 1.090 50 F CA -0.719 57.337 58.000 0.095 0.000 1.272 50 F CB -0.570 38.474 39.000 0.074 0.000 1.060 50 F HN -0.209 nan 8.300 nan 0.000 0.576 51 S N 1.497 117.319 115.700 0.203 0.000 2.474 51 S HA 0.119 4.587 4.470 -0.003 0.000 0.276 51 S C 0.119 174.851 174.600 0.219 0.000 1.227 51 S CA -0.573 57.736 58.200 0.183 0.000 1.050 51 S CB 0.028 63.307 63.200 0.132 0.000 0.939 51 S HN 0.192 nan 8.310 nan 0.000 0.490 52 N N 4.100 122.935 118.700 0.225 0.000 2.427 52 N HA 0.155 4.893 4.740 -0.003 0.000 0.269 52 N C 0.872 176.579 175.510 0.328 0.000 1.235 52 N CA 0.184 53.399 53.050 0.276 0.000 0.934 52 N CB 1.041 39.661 38.487 0.222 0.000 1.121 52 N HN 0.722 nan 8.380 nan 0.000 0.480 53 A N 4.507 127.614 122.820 0.478 0.000 2.119 53 A HA -0.100 4.219 4.320 -0.003 0.000 0.217 53 A C 1.790 179.778 177.584 0.673 0.000 1.153 53 A CA 0.343 52.725 52.037 0.574 0.000 0.692 53 A CB -0.627 18.832 19.000 0.766 0.000 0.799 53 A HN 0.759 nan 8.150 nan 0.000 0.458 54 F N 1.782 121.993 119.950 0.434 0.000 2.063 54 F HA -0.152 4.373 4.527 -0.003 0.000 0.298 54 F C -0.812 175.136 175.800 0.246 0.000 1.109 54 F CA 2.485 60.586 58.000 0.169 0.000 1.212 54 F CB -0.982 37.746 39.000 -0.453 0.000 0.973 54 F HN 0.184 nan 8.300 nan 0.000 0.480 55 P HA -0.074 nan 4.420 nan 0.000 0.225 55 P C 1.211 178.447 177.300 -0.106 0.000 1.148 55 P CA 1.757 64.870 63.100 0.023 0.000 0.779 55 P CB -0.372 31.388 31.700 0.099 0.000 0.780 56 A N -1.897 120.832 122.820 -0.152 0.000 2.067 56 A HA -0.075 4.243 4.320 -0.003 0.000 0.219 56 A C 1.395 178.523 177.584 -0.760 0.000 1.158 56 A CA 1.311 53.067 52.037 -0.468 0.000 0.661 56 A CB -1.202 17.429 19.000 -0.616 0.000 0.801 56 A HN 0.155 nan 8.150 nan 0.000 0.452 57 F N -3.099 116.753 119.950 -0.162 0.000 2.711 57 F HA 0.424 4.949 4.527 -0.003 0.000 0.296 57 F C 0.113 175.386 175.800 -0.877 0.000 1.096 57 F CA -0.499 57.214 58.000 -0.479 0.000 1.280 57 F CB 0.331 39.019 39.000 -0.520 0.000 1.060 57 F HN 0.003 nan 8.300 nan 0.000 0.608 58 F N 0.382 120.085 119.950 -0.413 0.000 2.579 58 F HA 0.427 4.952 4.527 -0.003 0.000 0.324 58 F C 0.350 175.929 175.800 -0.368 0.000 1.058 58 F CA -1.548 56.139 58.000 -0.522 0.000 0.944 58 F CB 0.905 39.311 39.000 -0.990 0.000 1.245 58 F HN -0.300 nan 8.300 nan 0.000 0.477 59 E N 1.678 121.877 120.200 -0.001 0.000 2.373 59 E HA 0.226 4.574 4.350 -0.003 0.000 0.263 59 E C -2.380 174.299 176.600 0.131 0.000 1.073 59 E CA -1.750 54.668 56.400 0.030 0.000 0.894 59 E CB 0.220 29.935 29.700 0.025 0.000 1.008 59 E HN 0.163 nan 8.360 nan 0.000 0.420 60 P HA -0.031 nan 4.420 nan 0.000 0.264 60 P C -1.043 176.340 177.300 0.137 0.000 1.193 60 P CA 0.173 63.364 63.100 0.151 0.000 0.763 60 P CB 0.515 32.266 31.700 0.085 0.000 0.810 61 V N 3.295 123.292 119.914 0.138 0.000 2.588 61 V HA 0.264 4.382 4.120 -0.003 0.000 0.304 61 V C 0.298 176.397 176.094 0.009 0.000 1.042 61 V CA -0.313 62.024 62.300 0.061 0.000 0.877 61 V CB 1.989 33.844 31.823 0.053 0.000 0.996 61 V HN 0.371 nan 8.190 nan 0.000 0.425 62 E N 3.386 123.594 120.200 0.013 0.000 2.473 62 E HA 0.292 4.640 4.350 -0.003 0.000 0.204 62 E C -0.485 176.121 176.600 0.010 0.000 0.994 62 E CA 0.230 56.636 56.400 0.011 0.000 0.945 62 E CB 0.695 30.407 29.700 0.020 0.000 0.990 62 E HN 0.830 nan 8.360 nan 0.000 0.493 63 D N -0.499 119.908 120.400 0.012 0.000 2.927 63 D HA 0.373 5.011 4.640 -0.003 0.000 0.219 63 D C -1.421 174.900 176.300 0.034 0.000 1.248 63 D CA -0.460 53.557 54.000 0.028 0.000 0.861 63 D CB 1.270 42.086 40.800 0.026 0.000 1.677 63 D HN -0.147 nan 8.370 nan 0.000 0.511 64 I N 3.245 123.869 120.570 0.090 0.000 2.476 64 I HA 0.507 4.675 4.170 -0.003 0.000 0.281 64 I C 0.176 176.431 176.117 0.231 0.000 1.040 64 I CA -0.766 60.581 61.300 0.077 0.000 1.094 64 I CB 1.893 39.884 38.000 -0.016 0.000 1.219 64 I HN 0.780 nan 8.210 nan 0.000 0.450 65 A N 4.675 127.565 122.820 0.116 0.000 2.687 65 A HA -0.082 4.236 4.320 -0.003 0.000 0.299 65 A C 1.443 179.160 177.584 0.222 0.000 1.497 65 A CA 1.113 53.255 52.037 0.173 0.000 0.751 65 A CB -1.779 17.338 19.000 0.195 0.000 1.048 65 A HN 1.837 nan 8.150 nan 0.000 0.464 66 G N -3.734 105.143 108.800 0.128 0.000 2.195 66 G HA2 -0.011 3.947 3.960 -0.003 0.000 0.246 66 G HA3 -0.011 3.947 3.960 -0.003 0.000 0.246 66 G C 0.330 175.251 174.900 0.034 0.000 0.984 66 G CA 0.374 45.513 45.100 0.065 0.000 0.633 66 G HN 1.843 nan 8.290 nan 0.000 0.525 67 V N 2.736 122.705 119.914 0.092 0.000 2.370 67 V HA 0.484 4.602 4.120 -0.003 0.000 0.279 67 V C -1.759 174.349 176.094 0.023 0.000 1.029 67 V CA -1.681 60.618 62.300 -0.002 0.000 0.870 67 V CB 1.644 33.414 31.823 -0.088 0.000 0.984 67 V HN 0.103 nan 8.190 nan 0.000 0.451 68 P HA 0.221 nan 4.420 nan 0.000 0.268 68 P C -0.838 176.460 177.300 -0.003 0.000 1.205 68 P CA 0.055 63.149 63.100 -0.011 0.000 0.771 68 P CB 0.739 32.422 31.700 -0.030 0.000 0.858 69 V N 4.679 124.596 119.914 0.004 0.000 2.709 69 V HA 0.424 4.542 4.120 -0.003 0.000 0.308 69 V C 0.021 176.108 176.094 -0.012 0.000 1.062 69 V CA -0.470 61.816 62.300 -0.024 0.000 0.901 69 V CB 1.966 33.749 31.823 -0.066 0.000 1.003 69 V HN 0.362 nan 8.190 nan 0.000 0.425 70 I N 4.480 125.042 120.570 -0.013 0.000 2.382 70 I HA 0.346 4.514 4.170 -0.003 0.000 0.286 70 I C 0.511 176.581 176.117 -0.079 0.000 1.002 70 I CA -0.337 60.972 61.300 0.015 0.000 1.135 70 I CB 1.431 39.506 38.000 0.125 0.000 1.288 70 I HN 0.899 nan 8.210 nan 0.000 0.448 71 C N 1.536 120.778 119.300 -0.095 0.000 3.386 71 C HA 0.444 4.902 4.460 -0.003 0.000 0.279 71 C C 0.213 175.195 174.990 -0.014 0.000 1.508 71 C CA -0.338 58.547 59.018 -0.221 0.000 1.801 71 C CB -1.653 25.832 27.740 -0.425 0.000 2.798 71 C HN 0.780 nan 8.230 nan 0.000 0.605 72 D N -0.396 120.034 120.400 0.050 0.000 2.846 72 D HA 0.268 4.906 4.640 -0.003 0.000 0.273 72 D C 0.134 176.497 176.300 0.105 0.000 1.145 72 D CA -0.358 53.702 54.000 0.100 0.000 1.091 72 D CB -0.101 40.754 40.800 0.091 0.000 1.364 72 D HN -0.164 nan 8.370 nan 0.000 0.613 73 D N -1.114 119.346 120.400 0.099 0.000 2.371 73 D HA 0.017 4.655 4.640 -0.003 0.000 0.221 73 D C 1.605 177.951 176.300 0.078 0.000 0.986 73 D CA 0.297 54.356 54.000 0.098 0.000 0.899 73 D CB -0.038 40.816 40.800 0.090 0.000 0.902 73 D HN 0.289 nan 8.370 nan 0.000 0.530 74 R N 0.203 120.746 120.500 0.071 0.000 2.211 74 R HA -0.115 4.223 4.340 -0.003 0.000 0.240 74 R C 2.249 178.580 176.300 0.052 0.000 1.144 74 R CA 0.811 56.941 56.100 0.050 0.000 0.992 74 R CB -0.310 30.026 30.300 0.060 0.000 0.869 74 R HN 0.221 nan 8.270 nan 0.000 0.462 75 V N -0.872 119.118 119.914 0.128 0.000 2.568 75 V HA -0.204 3.914 4.120 -0.003 0.000 0.253 75 V C 1.288 177.429 176.094 0.078 0.000 1.072 75 V CA 1.775 64.189 62.300 0.190 0.000 1.084 75 V CB -0.412 31.549 31.823 0.230 0.000 0.676 75 V HN 0.238 nan 8.190 nan 0.000 0.469 76 N N -0.158 118.571 118.700 0.049 0.000 2.422 76 N HA 0.036 4.774 4.740 -0.003 0.000 0.181 76 N C 1.688 177.172 175.510 -0.044 0.000 1.080 76 N CA 0.876 53.933 53.050 0.012 0.000 0.893 76 N CB 0.506 39.017 38.487 0.039 0.000 0.973 76 N HN 0.601 nan 8.380 nan 0.000 0.456 77 Q N -0.264 119.495 119.800 -0.068 0.000 2.471 77 Q HA 0.329 4.667 4.340 -0.003 0.000 0.241 77 Q C 0.187 176.083 176.000 -0.173 0.000 0.886 77 Q CA 0.189 55.937 55.803 -0.092 0.000 0.953 77 Q CB 0.600 29.305 28.738 -0.056 0.000 1.108 77 Q HN 0.180 nan 8.270 nan 0.000 0.575 78 L N 1.023 122.076 121.223 -0.283 0.000 2.397 78 L HA 0.263 4.601 4.340 -0.003 0.000 0.271 78 L C -0.252 176.214 176.870 -0.672 0.000 1.148 78 L CA -0.253 54.279 54.840 -0.513 0.000 0.825 78 L CB 1.074 42.681 42.059 -0.754 0.000 1.117 78 L HN -0.058 nan 8.230 nan 0.000 0.456 79 S N 2.918 118.307 115.700 -0.518 0.000 2.434 79 S HA 0.414 4.883 4.470 -0.003 0.000 0.318 79 S C -0.394 173.971 174.600 -0.391 0.000 1.062 79 S CA -0.577 57.405 58.200 -0.364 0.000 1.116 79 S CB -0.125 62.988 63.200 -0.145 0.000 0.977 79 S HN 0.185 nan 8.310 nan 0.000 0.480 80 F N 5.107 124.998 119.950 -0.098 0.000 2.495 80 F HA 0.296 4.822 4.527 -0.003 0.000 0.365 80 F C -1.453 174.403 175.800 0.094 0.000 1.090 80 F CA -2.140 55.745 58.000 -0.192 0.000 1.235 80 F CB 0.002 38.851 39.000 -0.253 0.000 1.119 80 F HN 0.292 nan 8.300 nan 0.000 0.562 81 P HA 0.258 nan 4.420 nan 0.000 0.284 81 P C -0.067 177.049 177.300 -0.306 0.000 1.253 81 P CA -0.301 62.845 63.100 0.076 0.000 0.800 81 P CB 1.360 33.129 31.700 0.116 0.000 0.961 82 G N 2.871 111.331 108.800 -0.567 0.000 2.557 82 G HA2 0.498 4.456 3.960 -0.003 0.000 0.292 82 G HA3 0.498 4.456 3.960 -0.003 0.000 0.292 82 G C -2.551 172.116 174.900 -0.389 0.000 1.237 82 G CA -1.464 42.987 45.100 -1.081 0.000 0.978 82 G HN 0.326 nan 8.290 nan 0.000 0.498 83 P HA 0.276 nan 4.420 nan 0.000 0.271 83 P C -0.927 176.115 177.300 -0.430 0.000 1.233 83 P CA -0.055 62.879 63.100 -0.277 0.000 0.789 83 P CB 0.409 32.090 31.700 -0.031 0.000 0.951 84 F N 0.322 120.387 119.950 0.191 0.000 2.492 84 F HA 0.577 5.103 4.527 -0.003 0.000 0.327 84 F C 0.026 175.994 175.800 0.281 0.000 1.079 84 F CA -0.426 57.711 58.000 0.228 0.000 0.967 84 F CB 0.939 40.100 39.000 0.269 0.000 1.169 84 F HN 0.143 nan 8.300 nan 0.000 0.472 85 F N 3.549 123.673 119.950 0.291 0.000 2.551 85 F HA 0.652 5.177 4.527 -0.003 0.000 0.316 85 F C -2.680 173.238 175.800 0.196 0.000 1.089 85 F CA -2.873 55.262 58.000 0.224 0.000 0.915 85 F CB 1.880 40.958 39.000 0.129 0.000 1.186 85 F HN 0.208 nan 8.300 nan 0.000 0.456 86 P HA 0.169 nan 4.420 nan 0.000 0.270 86 P C 0.145 177.410 177.300 -0.058 0.000 1.227 86 P CA 0.157 62.825 63.100 -0.720 0.000 0.788 86 P CB 0.630 32.143 31.700 -0.313 0.000 0.926 87 R N 0.235 120.648 120.500 -0.144 0.000 2.148 87 R HA -0.148 4.191 4.340 -0.003 0.000 0.227 87 R C 1.989 178.387 176.300 0.163 0.000 1.103 87 R CA 1.244 57.394 56.100 0.082 0.000 0.983 87 R CB -0.580 29.744 30.300 0.040 0.000 0.874 87 R HN 0.582 nan 8.270 nan 0.000 0.451 88 W N 0.415 121.683 121.300 -0.052 0.000 2.313 88 W HA -0.241 4.418 4.660 -0.003 0.000 0.293 88 W C 0.660 177.045 176.519 -0.223 0.000 1.216 88 W CA 1.235 58.481 57.345 -0.165 0.000 1.223 88 W CB -0.183 29.114 29.460 -0.271 0.000 1.138 88 W HN 0.134 nan 8.180 nan 0.000 0.535 89 W N 0.258 121.685 121.300 0.211 0.000 3.077 89 W HA 0.015 4.673 4.660 -0.003 0.000 0.245 89 W C 1.734 178.213 176.519 -0.067 0.000 1.316 89 W CA 0.327 57.703 57.345 0.052 0.000 1.537 89 W CB -0.599 28.925 29.460 0.108 0.000 1.131 89 W HN -0.171 nan 8.180 nan 0.000 0.695 90 N N 0.392 119.205 118.700 0.189 0.000 2.412 90 N HA 0.047 4.785 4.740 -0.003 0.000 0.184 90 N C 0.547 176.037 175.510 -0.034 0.000 1.101 90 N CA 0.253 53.412 53.050 0.182 0.000 0.881 90 N CB -0.048 38.561 38.487 0.202 0.000 0.969 90 N HN 0.157 nan 8.380 nan 0.000 0.459 91 R N 1.394 121.749 120.500 -0.243 0.000 2.811 91 R HA 0.115 4.453 4.340 -0.003 0.000 0.265 91 R C -2.129 174.000 176.300 -0.285 0.000 1.026 91 R CA -0.934 54.961 56.100 -0.343 0.000 1.142 91 R CB -0.299 29.603 30.300 -0.663 0.000 1.027 91 R HN -0.006 nan 8.270 nan 0.000 0.465 92 P HA -0.039 nan 4.420 nan 0.000 0.269 92 P C 0.284 177.441 177.300 -0.238 0.000 1.209 92 P CA 0.110 63.104 63.100 -0.177 0.000 0.776 92 P CB 0.813 32.435 31.700 -0.131 0.000 0.876 93 S N 1.734 117.325 115.700 -0.181 0.000 2.419 93 S HA -0.191 4.277 4.470 -0.003 0.000 0.233 93 S C 1.719 176.222 174.600 -0.162 0.000 1.016 93 S CA 0.819 58.909 58.200 -0.184 0.000 0.974 93 S CB -0.978 62.158 63.200 -0.107 0.000 0.786 93 S HN 0.394 nan 8.310 nan 0.000 0.492 94 I N 2.768 123.259 120.570 -0.131 0.000 2.493 94 I HA -0.069 4.099 4.170 -0.003 0.000 0.254 94 I C 0.830 176.870 176.117 -0.129 0.000 1.160 94 I CA 1.095 62.333 61.300 -0.103 0.000 1.445 94 I CB -0.386 37.568 38.000 -0.076 0.000 1.086 94 I HN 0.073 nan 8.210 nan 0.000 0.433 95 D N -1.018 119.265 120.400 -0.195 0.000 2.349 95 D HA 0.033 4.671 4.640 -0.003 0.000 0.215 95 D C 1.706 177.805 176.300 -0.334 0.000 1.016 95 D CA 0.509 54.369 54.000 -0.233 0.000 0.870 95 D CB -0.134 40.504 40.800 -0.271 0.000 0.917 95 D HN 0.347 nan 8.370 nan 0.000 0.524 96 C N 0.545 119.618 119.300 -0.378 0.000 2.906 96 C HA 0.221 4.679 4.460 -0.003 0.000 0.274 96 C C 2.373 177.354 174.990 -0.016 0.000 1.257 96 C CA -0.570 58.188 59.018 -0.433 0.000 1.695 96 C CB -0.465 26.825 27.740 -0.750 0.000 1.958 96 C HN 0.291 nan 8.230 nan 0.000 0.619 97 I N 1.701 122.252 120.570 -0.031 0.000 2.179 97 I HA -0.096 4.072 4.170 -0.003 0.000 0.242 97 I C 1.203 177.350 176.117 0.051 0.000 1.088 97 I CA 1.457 62.767 61.300 0.017 0.000 1.357 97 I CB -1.065 36.931 38.000 -0.008 0.000 1.051 97 I HN 0.366 nan 8.210 nan 0.000 0.409 98 N N 1.963 120.697 118.700 0.056 0.000 2.405 98 N HA 0.028 4.767 4.740 -0.003 0.000 0.260 98 N C 0.070 175.650 175.510 0.116 0.000 1.152 98 N CA 0.354 53.439 53.050 0.058 0.000 0.948 98 N CB 0.119 38.630 38.487 0.040 0.000 1.111 98 N HN 0.109 nan 8.380 nan 0.000 0.485 99 R N 4.389 124.887 120.500 -0.003 0.000 2.644 99 R HA 0.312 4.650 4.340 -0.003 0.000 0.271 99 R C -2.433 173.738 176.300 -0.216 0.000 1.687 99 R CA -1.254 54.752 56.100 -0.158 0.000 1.655 99 R CB 0.558 30.723 30.300 -0.225 0.000 1.285 99 R HN 0.516 nan 8.270 nan 0.000 0.643 100 P HA 0.148 nan 4.420 nan 0.000 0.274 100 P C -0.262 176.831 177.300 -0.345 0.000 1.256 100 P CA -0.283 62.687 63.100 -0.216 0.000 0.795 100 P CB 1.040 32.647 31.700 -0.156 0.000 1.038 101 D N 0.029 120.184 120.400 -0.408 0.000 2.149 101 D HA -0.178 4.460 4.640 -0.003 0.000 0.198 101 D C 1.732 177.472 176.300 -0.933 0.000 0.990 101 D CA 1.435 54.965 54.000 -0.784 0.000 0.839 101 D CB -0.176 40.172 40.800 -0.754 0.000 0.948 101 D HN 0.566 nan 8.370 nan 0.000 0.460 102 E N 0.457 120.384 120.200 -0.456 0.000 2.065 102 E HA -0.307 4.041 4.350 -0.003 0.000 0.201 102 E C 2.011 178.478 176.600 -0.220 0.000 1.016 102 E CA 1.186 57.451 56.400 -0.225 0.000 0.818 102 E CB -0.260 29.373 29.700 -0.112 0.000 0.749 102 E HN 0.141 nan 8.360 nan 0.000 0.453 103 Q N 1.189 120.819 119.800 -0.283 0.000 2.124 103 Q HA -0.107 4.231 4.340 -0.003 0.000 0.202 103 Q C 2.018 177.803 176.000 -0.359 0.000 0.977 103 Q CA 1.416 57.022 55.803 -0.329 0.000 0.850 103 Q CB -0.188 28.266 28.738 -0.473 0.000 0.901 103 Q HN 0.426 nan 8.270 nan 0.000 0.429 104 I N -0.480 119.839 120.570 -0.418 0.000 2.252 104 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 104 I C 1.487 177.551 176.117 -0.088 0.000 1.102 104 I CA 0.678 61.788 61.300 -0.317 0.000 1.385 104 I CB -0.316 37.457 38.000 -0.378 0.000 1.064 104 I HN 0.148 nan 8.210 nan 0.000 0.414 105 F N 0.983 120.865 119.950 -0.113 0.000 2.134 105 F HA -0.158 4.367 4.527 -0.003 0.000 0.299 105 F C 2.636 178.385 175.800 -0.084 0.000 1.097 105 F CA 1.025 58.974 58.000 -0.086 0.000 1.264 105 F CB -1.326 37.631 39.000 -0.072 0.000 1.001 105 F HN -0.040 nan 8.300 nan 0.000 0.479 106 R N 0.552 121.095 120.500 0.072 0.000 2.112 106 R HA -0.227 4.111 4.340 -0.003 0.000 0.242 106 R C 2.160 178.447 176.300 -0.023 0.000 1.137 106 R CA 2.197 58.298 56.100 0.002 0.000 0.944 106 R CB -0.332 29.939 30.300 -0.049 0.000 0.857 106 R HN 0.353 nan 8.270 nan 0.000 0.435 107 E N -0.547 119.620 120.200 -0.056 0.000 2.077 107 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 107 E C 2.117 178.697 176.600 -0.033 0.000 0.989 107 E CA 0.894 57.261 56.400 -0.055 0.000 0.800 107 E CB -0.163 29.506 29.700 -0.052 0.000 0.746 107 E HN 0.285 nan 8.360 nan 0.000 0.452 108 R N 1.104 121.603 120.500 -0.001 0.000 2.091 108 R HA -0.203 4.135 4.340 -0.003 0.000 0.238 108 R C 1.350 177.618 176.300 -0.053 0.000 1.136 108 R CA 1.966 58.057 56.100 -0.015 0.000 0.959 108 R CB -0.051 30.271 30.300 0.036 0.000 0.856 108 R HN 0.088 nan 8.270 nan 0.000 0.437 109 D N 0.292 120.678 120.400 -0.023 0.000 2.117 109 D HA -0.121 4.517 4.640 -0.003 0.000 0.198 109 D C 1.775 178.058 176.300 -0.028 0.000 0.982 109 D CA 1.288 55.272 54.000 -0.026 0.000 0.828 109 D CB -0.149 40.648 40.800 -0.004 0.000 0.967 109 D HN 0.442 nan 8.370 nan 0.000 0.464 110 E N 0.095 120.291 120.200 -0.006 0.000 2.106 110 E HA -0.058 4.290 4.350 -0.003 0.000 0.192 110 E C 2.266 178.927 176.600 0.102 0.000 0.984 110 E CA 0.357 56.803 56.400 0.078 0.000 0.806 110 E CB -0.000 29.720 29.700 0.033 0.000 0.750 110 E HN 0.238 nan 8.360 nan 0.000 0.458 111 L N 0.567 121.746 121.223 -0.075 0.000 2.093 111 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 111 L C 2.490 178.847 176.870 -0.854 0.000 1.085 111 L CA 1.029 55.586 54.840 -0.472 0.000 0.755 111 L CB -0.439 41.285 42.059 -0.559 0.000 0.904 111 L HN 0.144 nan 8.230 nan 0.000 0.435 112 T N -0.018 114.273 114.554 -0.439 0.000 2.674 112 T HA -0.211 4.137 4.350 -0.003 0.000 0.265 112 T C 1.679 176.307 174.700 -0.119 0.000 1.039 112 T CA 1.874 63.827 62.100 -0.244 0.000 1.150 112 T CB -0.272 68.543 68.868 -0.089 0.000 0.864 112 T HN 0.562 nan 8.240 nan 0.000 0.427 113 E N 1.280 121.437 120.200 -0.071 0.000 2.077 113 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 113 E C 2.226 178.812 176.600 -0.023 0.000 0.989 113 E CA 0.921 57.314 56.400 -0.013 0.000 0.800 113 E CB -0.614 29.096 29.700 0.017 0.000 0.746 113 E HN 0.287 nan 8.360 nan 0.000 0.452 114 L N 0.657 121.811 121.223 -0.115 0.000 2.013 114 L HA -0.168 4.171 4.340 -0.003 0.000 0.212 114 L C 2.128 179.038 176.870 0.068 0.000 1.073 114 L CA 1.720 56.459 54.840 -0.168 0.000 0.753 114 L CB -0.492 41.270 42.059 -0.495 0.000 0.890 114 L HN 0.061 nan 8.230 nan 0.000 0.432 115 F N -0.485 119.391 119.950 -0.122 0.000 2.333 115 F HA -0.122 4.403 4.527 -0.003 0.000 0.300 115 F C 2.492 178.345 175.800 0.089 0.000 1.083 115 F CA 0.949 58.957 58.000 0.014 0.000 1.395 115 F CB -1.078 37.928 39.000 0.011 0.000 1.056 115 F HN 0.324 nan 8.300 nan 0.000 0.529 116 Q N -0.548 119.390 119.800 0.230 0.000 2.408 116 Q HA 0.300 4.638 4.340 -0.003 0.000 0.205 116 Q C 0.780 176.846 176.000 0.109 0.000 0.919 116 Q CA 0.062 55.955 55.803 0.150 0.000 0.932 116 Q CB 0.224 29.025 28.738 0.104 0.000 1.058 116 Q HN 0.215 nan 8.270 nan 0.000 0.517 117 A N 0.721 123.605 122.820 0.107 0.000 2.371 117 A HA 0.173 4.491 4.320 -0.003 0.000 0.257 117 A C 0.958 178.586 177.584 0.073 0.000 1.089 117 A CA -0.318 51.763 52.037 0.072 0.000 0.794 117 A CB 0.411 19.441 19.000 0.050 0.000 1.029 117 A HN 0.464 nan 8.150 nan 0.000 0.488 118 R N 1.019 121.546 120.500 0.045 0.000 2.119 118 R HA 0.022 4.361 4.340 -0.003 0.000 0.222 118 R C -0.251 176.059 176.300 0.017 0.000 1.088 118 R CA 1.011 57.128 56.100 0.029 0.000 0.984 118 R CB -0.070 30.241 30.300 0.018 0.000 0.884 118 R HN 0.731 nan 8.270 nan 0.000 0.447 119 E N 2.312 122.524 120.200 0.019 0.000 2.194 119 E HA 0.027 4.375 4.350 -0.003 0.000 0.284 119 E C -1.065 175.549 176.600 0.022 0.000 1.035 119 E CA -0.690 55.715 56.400 0.008 0.000 0.836 119 E CB 1.125 30.829 29.700 0.007 0.000 1.070 119 E HN 0.120 nan 8.360 nan 0.000 0.401 120 D N 1.999 122.398 120.400 -0.002 0.000 2.548 120 D HA -0.116 4.522 4.640 -0.003 0.000 0.231 120 D C -0.251 176.064 176.300 0.025 0.000 1.142 120 D CA 0.519 54.523 54.000 0.006 0.000 0.866 120 D CB 0.742 41.496 40.800 -0.076 0.000 1.190 120 D HN 0.211 nan 8.370 nan 0.000 0.469 121 S N 1.733 117.469 115.700 0.061 0.000 2.572 121 S HA 0.016 4.484 4.470 -0.003 0.000 0.279 121 S C 1.046 175.658 174.600 0.020 0.000 1.341 121 S CA -0.483 57.712 58.200 -0.009 0.000 1.043 121 S CB 0.693 63.830 63.200 -0.106 0.000 0.887 121 S HN 0.439 nan 8.310 nan 0.000 0.516 122 E N 2.094 122.310 120.200 0.026 0.000 2.347 122 E HA 0.080 4.428 4.350 -0.003 0.000 0.196 122 E C 0.909 177.533 176.600 0.040 0.000 1.008 122 E CA 0.409 56.826 56.400 0.029 0.000 0.852 122 E CB -0.579 29.141 29.700 0.032 0.000 0.783 122 E HN 0.694 nan 8.360 nan 0.000 0.505 123 A N 1.455 124.320 122.820 0.075 0.000 2.540 123 A HA -0.023 4.295 4.320 -0.003 0.000 0.239 123 A C 0.873 178.485 177.584 0.047 0.000 1.061 123 A CA 0.129 52.214 52.037 0.080 0.000 0.758 123 A CB -0.191 18.924 19.000 0.192 0.000 0.991 123 A HN 0.202 nan 8.150 nan 0.000 0.502 124 N N -0.020 118.673 118.700 -0.013 0.000 2.354 124 N HA -0.013 4.725 4.740 -0.003 0.000 0.179 124 N C -0.253 175.329 175.510 0.120 0.000 1.021 124 N CA 1.060 54.127 53.050 0.029 0.000 0.887 124 N CB 0.200 38.693 38.487 0.010 0.000 0.974 124 N HN 0.599 nan 8.380 nan 0.000 0.437 125 T N 1.213 115.821 114.554 0.089 0.000 2.879 125 T HA 0.363 4.711 4.350 -0.003 0.000 0.290 125 T C -0.804 174.041 174.700 0.242 0.000 0.993 125 T CA -0.592 61.641 62.100 0.221 0.000 0.975 125 T CB 1.784 70.840 68.868 0.312 0.000 0.981 125 T HN -0.099 nan 8.240 nan 0.000 0.439 126 I N 3.807 124.504 120.570 0.212 0.000 2.315 126 I HA 0.339 4.507 4.170 -0.003 0.000 0.291 126 I C 0.047 176.203 176.117 0.064 0.000 1.006 126 I CA -0.889 60.534 61.300 0.206 0.000 1.265 126 I CB 1.048 39.185 38.000 0.229 0.000 1.387 126 I HN 0.311 nan 8.210 nan 0.000 0.475 127 V N 6.080 125.951 119.914 -0.072 0.000 2.333 127 V HA 0.238 4.356 4.120 -0.003 0.000 0.274 127 V C -0.019 175.919 176.094 -0.261 0.000 1.028 127 V CA -0.450 61.611 62.300 -0.398 0.000 0.851 127 V CB 1.191 32.297 31.823 -1.196 0.000 1.000 127 V HN 0.791 nan 8.190 nan 0.000 0.456 128 C N 4.009 123.237 119.300 -0.121 0.000 2.223 128 C HA 0.504 4.963 4.460 -0.003 0.000 0.324 128 C C 0.565 175.555 174.990 0.000 0.000 1.196 128 C CA -0.340 58.677 59.018 -0.002 0.000 1.628 128 C CB -0.314 27.486 27.740 0.099 0.000 2.229 128 C HN 0.897 nan 8.230 nan 0.000 0.486 129 D N 1.890 122.311 120.400 0.034 0.000 3.100 129 D HA 0.506 5.144 4.640 -0.003 0.000 0.350 129 D C -0.283 176.058 176.300 0.069 0.000 1.310 129 D CA 0.270 54.319 54.000 0.083 0.000 0.741 129 D CB 0.551 41.465 40.800 0.189 0.000 1.248 129 D HN 0.733 nan 8.370 nan 0.000 0.527 130 A N -0.461 122.392 122.820 0.055 0.000 2.581 130 A HA 0.497 4.815 4.320 -0.003 0.000 0.290 130 A C -0.830 176.787 177.584 0.054 0.000 1.119 130 A CA -0.688 51.379 52.037 0.051 0.000 0.670 130 A CB 1.035 20.064 19.000 0.048 0.000 1.280 130 A HN 0.266 nan 8.150 nan 0.000 0.425 131 C N 1.542 120.877 119.300 0.058 0.000 2.627 131 C HA 0.586 5.044 4.460 -0.003 0.000 0.404 131 C C 0.145 175.131 174.990 -0.006 0.000 1.340 131 C CA 0.059 59.088 59.018 0.018 0.000 1.758 131 C CB -2.424 25.321 27.740 0.009 0.000 2.501 131 C HN 0.549 nan 8.230 nan 0.000 0.588 135 R N 1.509 122.154 120.500 0.241 0.000 2.893 135 R HA 0.430 4.768 4.340 -0.003 0.000 0.317 135 R C -0.192 176.316 176.300 0.347 0.000 1.239 135 R CA 0.221 56.503 56.100 0.304 0.000 1.128 135 R CB -0.446 30.031 30.300 0.296 0.000 1.377 135 R HN 0.173 nan 8.270 nan 0.000 0.583 136 C N -3.692 115.819 119.300 0.352 0.000 3.275 136 C HA 0.671 5.129 4.460 -0.003 0.000 0.340 136 C C 0.095 175.262 174.990 0.296 0.000 1.366 136 C CA -1.303 57.896 59.018 0.301 0.000 1.227 136 C CB 1.181 29.104 27.740 0.304 0.000 1.512 136 C HN 0.404 nan 8.230 nan 0.000 0.461 137 S N -0.079 115.757 115.700 0.227 0.000 2.603 137 S HA 0.251 4.719 4.470 -0.003 0.000 0.268 137 S C 0.805 175.492 174.600 0.145 0.000 1.317 137 S CA 0.696 59.008 58.200 0.186 0.000 1.012 137 S CB 0.817 64.105 63.200 0.147 0.000 0.926 137 S HN 1.059 nan 8.310 nan 0.000 0.539 138 E N 0.691 120.956 120.200 0.108 0.000 2.171 138 E HA -0.239 4.109 4.350 -0.003 0.000 0.197 138 E C 1.332 177.933 176.600 0.002 0.000 0.997 138 E CA 1.601 58.016 56.400 0.025 0.000 0.810 138 E CB -0.109 29.610 29.700 0.032 0.000 0.738 138 E HN 0.806 nan 8.360 nan 0.000 0.467 139 E N 0.168 120.388 120.200 0.032 0.000 2.106 139 E HA -0.099 4.249 4.350 -0.003 0.000 0.192 139 E C 1.784 178.371 176.600 -0.023 0.000 0.984 139 E CA 1.084 57.491 56.400 0.011 0.000 0.806 139 E CB -0.258 29.465 29.700 0.038 0.000 0.750 139 E HN 0.374 nan 8.360 nan 0.000 0.458 140 A N 1.080 123.920 122.820 0.034 0.000 1.908 140 A HA -0.277 4.041 4.320 -0.003 0.000 0.218 140 A C 1.975 179.490 177.584 -0.116 0.000 1.181 140 A CA 1.827 53.864 52.037 -0.000 0.000 0.627 140 A CB -0.520 18.606 19.000 0.210 0.000 0.818 140 A HN 0.236 nan 8.150 nan 0.000 0.445 141 E N -0.508 119.657 120.200 -0.059 0.000 2.051 141 E HA -0.196 4.153 4.350 -0.003 0.000 0.192 141 E C 2.313 178.901 176.600 -0.020 0.000 0.991 141 E CA 1.223 57.566 56.400 -0.095 0.000 0.799 141 E CB -0.225 29.350 29.700 -0.209 0.000 0.748 141 E HN 0.532 nan 8.360 nan 0.000 0.449 142 R N 0.469 120.961 120.500 -0.013 0.000 2.127 142 R HA -0.119 4.219 4.340 -0.003 0.000 0.238 142 R C 2.442 178.718 176.300 -0.040 0.000 1.134 142 R CA 0.842 56.961 56.100 0.032 0.000 0.975 142 R CB -0.307 29.987 30.300 -0.009 0.000 0.865 142 R HN 0.196 nan 8.270 nan 0.000 0.447 143 L N 0.286 121.400 121.223 -0.182 0.000 2.056 143 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 143 L C 2.211 178.867 176.870 -0.356 0.000 1.078 143 L CA 0.727 55.382 54.840 -0.308 0.000 0.749 143 L CB -0.218 41.506 42.059 -0.558 0.000 0.901 143 L HN 0.147 nan 8.230 nan 0.000 0.433 144 I N -0.568 119.755 120.570 -0.412 0.000 2.127 144 I HA -0.324 3.844 4.170 -0.003 0.000 0.241 144 I C 2.466 178.365 176.117 -0.362 0.000 1.075 144 I CA 1.882 62.917 61.300 -0.442 0.000 1.334 144 I CB -1.169 36.540 38.000 -0.485 0.000 1.040 144 I HN 0.138 nan 8.210 nan 0.000 0.405 145 F N 1.008 120.822 119.950 -0.227 0.000 2.216 145 F HA -0.131 4.395 4.527 -0.002 0.000 0.300 145 F C 2.642 178.378 175.800 -0.107 0.000 1.085 145 F CA 1.187 59.047 58.000 -0.234 0.000 1.326 145 F CB -0.487 38.297 39.000 -0.360 0.000 1.027 145 F HN 0.042 nan 8.300 nan 0.000 0.497 146 R N -0.479 120.060 120.500 0.065 0.000 2.240 146 R HA 0.038 4.376 4.340 -0.003 0.000 0.203 146 R C 0.826 177.125 176.300 -0.001 0.000 1.011 146 R CA 0.733 56.860 56.100 0.044 0.000 1.007 146 R CB -0.109 30.196 30.300 0.008 0.000 0.911 146 R HN 0.242 nan 8.270 nan 0.000 0.468 147 N N 0.515 119.177 118.700 -0.063 0.000 2.197 147 N HA 0.130 4.868 4.740 -0.003 0.000 0.228 147 N C -0.109 175.367 175.510 -0.057 0.000 1.212 147 N CA 0.108 53.114 53.050 -0.073 0.000 0.883 147 N CB 1.153 39.562 38.487 -0.130 0.000 1.107 147 N HN 0.209 nan 8.380 nan 0.000 0.519 148 I N -2.569 117.978 120.570 -0.038 0.000 2.846 148 I HA 0.585 4.753 4.170 -0.003 0.000 0.307 148 I C -0.820 175.380 176.117 0.137 0.000 1.053 148 I CA -0.867 60.450 61.300 0.028 0.000 1.050 148 I CB 2.532 40.474 38.000 -0.097 0.000 1.239 148 I HN -0.340 nan 8.210 nan 0.000 0.439 149 K N 4.175 124.709 120.400 0.223 0.000 2.507 149 K HA 0.553 4.872 4.320 -0.003 0.000 0.251 149 K C -1.317 175.371 176.600 0.148 0.000 0.943 149 K CA -0.642 55.746 56.287 0.169 0.000 0.794 149 K CB 2.068 34.612 32.500 0.073 0.000 1.188 149 K HN 0.725 nan 8.250 nan 0.000 0.428 150 L N 3.479 124.671 121.223 -0.051 0.000 2.483 150 L HA 0.178 4.517 4.340 -0.003 0.000 0.275 150 L C 0.920 177.617 176.870 -0.287 0.000 1.220 150 L CA -0.323 54.262 54.840 -0.424 0.000 0.833 150 L CB 0.276 41.980 42.059 -0.591 0.000 1.102 150 L HN 0.527 nan 8.230 nan 0.000 0.490 151 R N 1.028 121.320 120.500 -0.347 0.000 2.698 151 R HA -0.042 4.296 4.340 -0.003 0.000 0.266 151 R C 1.445 177.636 176.300 -0.181 0.000 1.026 151 R CA 0.545 56.511 56.100 -0.223 0.000 1.102 151 R CB 0.478 30.640 30.300 -0.229 0.000 0.978 151 R HN 0.847 nan 8.270 nan 0.000 0.436 152 S N 1.785 117.410 115.700 -0.125 0.000 2.399 152 S HA -0.154 4.314 4.470 -0.003 0.000 0.231 152 S C 1.273 175.815 174.600 -0.097 0.000 1.022 152 S CA 1.151 59.291 58.200 -0.100 0.000 0.983 152 S CB -0.041 63.117 63.200 -0.069 0.000 0.803 152 S HN 0.671 nan 8.310 nan 0.000 0.480 153 E N 1.916 122.058 120.200 -0.098 0.000 2.150 153 E HA -0.064 4.284 4.350 -0.003 0.000 0.193 153 E C 2.115 178.661 176.600 -0.090 0.000 0.985 153 E CA 0.952 57.304 56.400 -0.080 0.000 0.814 153 E CB -0.692 28.966 29.700 -0.070 0.000 0.752 153 E HN 0.647 nan 8.360 nan 0.000 0.466 154 I N 0.947 121.437 120.570 -0.133 0.000 2.233 154 I HA -0.153 4.015 4.170 -0.003 0.000 0.243 154 I C 2.819 178.840 176.117 -0.160 0.000 1.093 154 I CA 0.757 61.963 61.300 -0.157 0.000 1.380 154 I CB -0.306 37.546 38.000 -0.248 0.000 1.067 154 I HN -0.034 nan 8.210 nan 0.000 0.413 155 R N 1.101 121.495 120.500 -0.176 0.000 2.096 155 R HA -0.184 4.154 4.340 -0.003 0.000 0.240 155 R C 2.480 178.723 176.300 -0.095 0.000 1.139 155 R CA 1.663 57.675 56.100 -0.148 0.000 0.952 155 R CB -0.598 29.621 30.300 -0.135 0.000 0.854 155 R HN 0.379 nan 8.270 nan 0.000 0.436 156 A N 1.312 124.086 122.820 -0.076 0.000 1.948 156 A HA -0.216 4.102 4.320 -0.003 0.000 0.220 156 A C 2.126 179.690 177.584 -0.033 0.000 1.177 156 A CA 1.490 53.498 52.037 -0.048 0.000 0.636 156 A CB -0.387 18.589 19.000 -0.040 0.000 0.815 156 A HN 0.271 nan 8.150 nan 0.000 0.449 157 R N -0.757 119.722 120.500 -0.035 0.000 2.073 157 R HA 0.050 4.388 4.340 -0.003 0.000 0.229 157 R C 2.019 178.318 176.300 -0.000 0.000 1.120 157 R CA 1.389 57.486 56.100 -0.006 0.000 0.967 157 R CB -0.452 29.849 30.300 0.001 0.000 0.862 157 R HN 0.559 nan 8.270 nan 0.000 0.436 158 I N 1.260 121.809 120.570 -0.036 0.000 2.163 158 I HA -0.302 3.866 4.170 -0.003 0.000 0.243 158 I C 1.556 177.655 176.117 -0.031 0.000 1.085 158 I CA 1.376 62.647 61.300 -0.047 0.000 1.347 158 I CB -0.319 37.627 38.000 -0.090 0.000 1.044 158 I HN 0.114 nan 8.210 nan 0.000 0.408 159 D N 0.988 121.368 120.400 -0.033 0.000 2.117 159 D HA -0.160 4.478 4.640 -0.003 0.000 0.197 159 D C 2.241 178.565 176.300 0.040 0.000 0.987 159 D CA 1.605 55.602 54.000 -0.005 0.000 0.829 159 D CB -0.266 40.518 40.800 -0.026 0.000 0.961 159 D HN 0.382 nan 8.370 nan 0.000 0.460 160 A N 0.575 123.407 122.820 0.021 0.000 1.873 160 A HA -0.099 4.219 4.320 -0.003 0.000 0.215 160 A C 2.380 179.981 177.584 0.028 0.000 1.186 160 A CA 0.913 52.961 52.037 0.019 0.000 0.616 160 A CB -0.794 18.214 19.000 0.013 0.000 0.823 160 A HN 0.199 nan 8.150 nan 0.000 0.442 161 L N -2.252 119.012 121.223 0.069 0.000 2.141 161 L HA -0.165 4.173 4.340 -0.003 0.000 0.209 161 L C 2.538 179.495 176.870 0.145 0.000 1.094 161 L CA 1.490 56.421 54.840 0.152 0.000 0.763 161 L CB -0.619 41.566 42.059 0.209 0.000 0.908 161 L HN 0.560 nan 8.230 nan 0.000 0.437 162 Y N 1.290 121.539 120.300 -0.085 0.000 2.097 162 Y HA -0.341 4.207 4.550 -0.004 0.000 0.282 162 Y C 2.673 178.599 175.900 0.044 0.000 1.152 162 Y CA 2.150 60.176 58.100 -0.124 0.000 1.136 162 Y CB -0.064 38.256 38.460 -0.232 0.000 0.975 162 Y HN 0.205 nan 8.280 nan 0.000 0.498 163 E N 0.508 120.737 120.200 0.049 0.000 2.077 163 E HA -0.220 4.129 4.350 -0.003 0.000 0.193 163 E C 1.837 178.354 176.600 -0.139 0.000 0.989 163 E CA 2.137 58.521 56.400 -0.026 0.000 0.800 163 E CB -0.271 29.442 29.700 0.022 0.000 0.746 163 E HN 0.653 nan 8.360 nan 0.000 0.452 164 E N -1.434 118.642 120.200 -0.208 0.000 2.152 164 E HA -0.108 4.240 4.350 -0.003 0.000 0.192 164 E C 1.536 177.719 176.600 -0.695 0.000 0.983 164 E CA 1.175 57.305 56.400 -0.450 0.000 0.818 164 E CB 0.061 29.417 29.700 -0.574 0.000 0.758 164 E HN 0.459 nan 8.360 nan 0.000 0.467 165 H N -2.808 116.107 119.070 -0.259 0.000 3.067 165 H HA 0.144 4.698 4.556 -0.003 0.000 0.241 165 H C 1.090 176.102 175.328 -0.527 0.000 0.961 165 H CA 0.207 55.902 56.048 -0.588 0.000 1.123 165 H CB 0.365 29.466 29.762 -1.101 0.000 1.448 165 H HN 0.092 nan 8.280 nan 0.000 0.457 166 F N 1.479 121.182 119.950 -0.412 0.000 2.383 166 F HA 0.115 4.640 4.527 -0.003 0.000 0.287 166 F C 1.539 177.056 175.800 -0.472 0.000 1.069 166 F CA 0.201 57.918 58.000 -0.471 0.000 1.402 166 F CB 0.061 38.546 39.000 -0.858 0.000 1.116 166 F HN -0.152 nan 8.300 nan 0.000 0.549 167 S N 0.044 115.497 115.700 -0.412 0.000 2.546 167 S HA 0.338 4.806 4.470 -0.003 0.000 0.290 167 S C 1.226 175.824 174.600 -0.003 0.000 1.290 167 S CA 0.672 58.756 58.200 -0.194 0.000 1.069 167 S CB 0.018 63.147 63.200 -0.120 0.000 0.846 167 S HN 0.878 nan 8.310 nan 0.000 0.495 168 G N 3.555 112.314 108.800 -0.068 0.000 2.179 168 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.260 168 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.260 168 G C -0.101 174.495 174.900 -0.506 0.000 0.977 168 G CA 0.689 45.644 45.100 -0.242 0.000 0.641 168 G HN 0.952 nan 8.290 nan 0.000 0.533 169 H N -0.687 118.334 119.070 -0.080 0.000 2.946 169 H HA 0.739 5.294 4.556 -0.003 0.000 0.365 169 H C -0.575 174.708 175.328 -0.075 0.000 1.197 169 H CA -0.210 55.782 56.048 -0.094 0.000 1.131 169 H CB 1.814 31.482 29.762 -0.157 0.000 1.849 169 H HN 0.114 nan 8.280 nan 0.000 0.555 170 S N 1.847 117.567 115.700 0.033 0.000 2.438 170 S HA 0.372 4.840 4.470 -0.003 0.000 0.316 170 S C -0.553 173.942 174.600 -0.175 0.000 1.084 170 S CA -0.667 57.508 58.200 -0.041 0.000 1.107 170 S CB 0.058 63.240 63.200 -0.030 0.000 0.981 170 S HN 0.274 nan 8.310 nan 0.000 0.466 171 I N 4.019 124.505 120.570 -0.139 0.000 2.359 171 I HA 0.417 4.586 4.170 -0.003 0.000 0.294 171 I C -0.066 175.974 176.117 -0.127 0.000 0.987 171 I CA -0.727 60.459 61.300 -0.190 0.000 1.225 171 I CB 1.158 38.938 38.000 -0.367 0.000 1.366 171 I HN 0.539 nan 8.210 nan 0.000 0.466 172 I N 5.138 125.617 120.570 -0.152 0.000 2.307 172 I HA 0.335 4.503 4.170 -0.003 0.000 0.289 172 I C 0.820 176.922 176.117 -0.024 0.000 1.021 172 I CA -0.263 60.981 61.300 -0.093 0.000 1.224 172 I CB 1.468 39.373 38.000 -0.158 0.000 1.376 172 I HN 0.649 nan 8.210 nan 0.000 0.470 173 G N 5.765 114.605 108.800 0.066 0.000 2.372 173 G HA2 0.537 4.495 3.960 -0.003 0.000 0.283 173 G HA3 0.537 4.495 3.960 -0.003 0.000 0.283 173 G C -0.678 174.234 174.900 0.020 0.000 1.177 173 G CA -0.230 44.934 45.100 0.107 0.000 0.842 173 G HN 0.361 nan 8.290 nan 0.000 0.503 174 V N 3.244 123.117 119.914 -0.067 0.000 2.443 174 V HA 0.288 4.406 4.120 -0.003 0.000 0.293 174 V C -0.423 175.673 176.094 0.003 0.000 1.021 174 V CA -0.883 61.387 62.300 -0.049 0.000 0.848 174 V CB 1.391 33.128 31.823 -0.143 0.000 0.998 174 V HN 0.886 nan 8.190 nan 0.000 0.424 175 H N 4.579 123.660 119.070 0.017 0.000 2.556 175 H HA 0.655 5.209 4.556 -0.003 0.000 0.310 175 H C -1.558 173.826 175.328 0.093 0.000 1.057 175 H CA -0.505 55.577 56.048 0.056 0.000 1.264 175 H CB 1.811 31.684 29.762 0.186 0.000 1.404 175 H HN 0.473 nan 8.280 nan 0.000 0.462 176 V N 7.109 126.848 119.914 -0.292 0.000 2.378 176 V HA 0.304 4.422 4.120 -0.003 0.000 0.288 176 V C 0.197 176.086 176.094 -0.341 0.000 1.016 176 V CA -0.749 61.419 62.300 -0.220 0.000 0.840 176 V CB 1.370 33.104 31.823 -0.149 0.000 0.994 176 V HN 0.701 nan 8.190 nan 0.000 0.431 177 R N 4.030 124.353 120.500 -0.295 0.000 2.338 177 R HA 0.472 4.810 4.340 -0.003 0.000 0.317 177 R C 0.050 176.389 176.300 0.065 0.000 0.968 177 R CA -0.225 55.775 56.100 -0.166 0.000 0.849 177 R CB 0.412 30.623 30.300 -0.148 0.000 1.128 177 R HN 0.991 nan 8.270 nan 0.000 0.448 192 A N 0.570 123.487 122.820 0.161 0.000 1.948 192 A HA -0.248 4.070 4.320 -0.003 0.000 0.220 192 A C 1.620 179.237 177.584 0.054 0.000 1.177 192 A CA 2.436 54.523 52.037 0.085 0.000 0.636 192 A CB -0.733 18.292 19.000 0.041 0.000 0.815 192 A HN 0.354 nan 8.150 nan 0.000 0.449 193 D N -0.917 119.497 120.400 0.025 0.000 2.092 193 D HA -0.116 4.522 4.640 -0.003 0.000 0.193 193 D C 2.245 178.578 176.300 0.055 0.000 0.994 193 D CA 1.753 55.762 54.000 0.014 0.000 0.828 193 D CB -0.017 40.765 40.800 -0.030 0.000 0.963 193 D HN 0.413 nan 8.370 nan 0.000 0.450 194 S N -0.009 115.745 115.700 0.090 0.000 2.387 194 S HA -0.151 4.317 4.470 -0.003 0.000 0.226 194 S C 1.771 176.436 174.600 0.108 0.000 1.026 194 S CA 1.047 59.318 58.200 0.118 0.000 0.972 194 S CB 0.026 63.342 63.200 0.194 0.000 0.814 194 S HN 0.243 nan 8.310 nan 0.000 0.477 195 E N 0.201 120.473 120.200 0.120 0.000 2.051 195 E HA -0.167 4.182 4.350 -0.003 0.000 0.192 195 E C 2.098 178.746 176.600 0.080 0.000 0.991 195 E CA 1.268 57.722 56.400 0.089 0.000 0.799 195 E CB -0.265 29.487 29.700 0.088 0.000 0.748 195 E HN 0.400 nan 8.360 nan 0.000 0.449 196 L N 0.877 122.142 121.223 0.070 0.000 2.042 196 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 196 L C 2.252 179.175 176.870 0.088 0.000 1.076 196 L CA 2.314 57.199 54.840 0.076 0.000 0.749 196 L CB -0.722 41.359 42.059 0.037 0.000 0.893 196 L HN 0.204 nan 8.230 nan 0.000 0.432 197 A N -0.884 121.984 122.820 0.080 0.000 1.902 197 A HA -0.190 4.129 4.320 -0.003 0.000 0.217 197 A C 2.247 179.794 177.584 -0.061 0.000 1.181 197 A CA 1.849 53.938 52.037 0.088 0.000 0.623 197 A CB -0.959 18.137 19.000 0.159 0.000 0.818 197 A HN 0.493 nan 8.150 nan 0.000 0.443 198 L N -1.015 120.204 121.223 -0.007 0.000 2.056 198 L HA -0.142 4.196 4.340 -0.003 0.000 0.207 198 L C 2.352 179.238 176.870 0.026 0.000 1.078 198 L CA 2.758 57.583 54.840 -0.025 0.000 0.749 198 L CB -0.747 41.326 42.059 0.023 0.000 0.901 198 L HN 0.601 nan 8.230 nan 0.000 0.433 199 H N -0.405 118.657 119.070 -0.015 0.000 2.319 199 H HA -0.209 4.345 4.556 -0.003 0.000 0.297 199 H C 2.219 177.569 175.328 0.037 0.000 1.097 199 H CA 2.477 58.536 56.048 0.017 0.000 1.285 199 H CB -0.097 29.676 29.762 0.019 0.000 1.368 199 H HN 0.509 nan 8.280 nan 0.000 0.495 200 Q N -0.651 119.125 119.800 -0.041 0.000 2.084 200 Q HA -0.115 4.223 4.340 -0.003 0.000 0.202 200 Q C 2.572 178.584 176.000 0.019 0.000 0.978 200 Q CA 1.621 57.400 55.803 -0.040 0.000 0.844 200 Q CB -0.022 28.594 28.738 -0.203 0.000 0.898 200 Q HN 0.346 nan 8.270 nan 0.000 0.426 201 V N 0.603 120.367 119.914 -0.251 0.000 2.343 201 V HA -0.227 3.891 4.120 -0.003 0.000 0.247 201 V C 1.597 177.625 176.094 -0.109 0.000 1.051 201 V CA 0.710 62.825 62.300 -0.309 0.000 1.036 201 V CB -0.332 31.219 31.823 -0.453 0.000 0.654 201 V HN 0.416 nan 8.190 nan 0.000 0.451 205 I N 0.974 121.455 120.570 -0.148 0.000 2.226 205 I HA -0.241 3.927 4.170 -0.003 0.000 0.245 205 I C 2.618 178.644 176.117 -0.151 0.000 1.100 205 I CA 1.541 62.664 61.300 -0.294 0.000 1.374 205 I CB -0.308 37.213 38.000 -0.798 0.000 1.057 205 I HN 0.327 nan 8.210 nan 0.000 0.413 206 R N 0.731 121.232 120.500 0.001 0.000 2.091 206 R HA -0.236 4.102 4.340 -0.003 0.000 0.238 206 R C 2.345 178.678 176.300 0.055 0.000 1.136 206 R CA 1.619 57.781 56.100 0.103 0.000 0.959 206 R CB -0.376 30.012 30.300 0.147 0.000 0.856 206 R HN 0.327 nan 8.270 nan 0.000 0.437 207 K N 0.604 121.016 120.400 0.020 0.000 2.026 207 K HA -0.129 4.189 4.320 -0.003 0.000 0.208 207 K C 2.111 178.730 176.600 0.031 0.000 1.048 207 K CA 1.458 57.752 56.287 0.012 0.000 0.929 207 K CB -0.124 32.361 32.500 -0.025 0.000 0.713 207 K HN 0.160 nan 8.250 nan 0.000 0.439 208 A N 1.529 124.365 122.820 0.026 0.000 1.902 208 A HA -0.178 4.141 4.320 -0.003 0.000 0.217 208 A C 1.913 179.607 177.584 0.183 0.000 1.181 208 A CA 1.725 53.814 52.037 0.087 0.000 0.623 208 A CB -0.398 18.625 19.000 0.037 0.000 0.818 208 A HN 0.323 nan 8.150 nan 0.000 0.443 209 K N -0.457 120.007 120.400 0.106 0.000 2.211 209 K HA -0.007 4.311 4.320 -0.003 0.000 0.203 209 K C 1.912 178.618 176.600 0.178 0.000 1.050 209 K CA 0.904 57.277 56.287 0.143 0.000 0.945 209 K CB -0.226 32.325 32.500 0.085 0.000 0.732 209 K HN 0.453 nan 8.250 nan 0.000 0.451 210 A N 1.054 123.945 122.820 0.119 0.000 2.206 210 A HA 0.080 4.398 4.320 -0.003 0.000 0.211 210 A C 0.911 178.522 177.584 0.045 0.000 1.158 210 A CA 0.215 52.301 52.037 0.081 0.000 0.761 210 A CB -0.207 18.825 19.000 0.052 0.000 0.801 210 A HN 0.077 nan 8.150 nan 0.000 0.473 211 L N 0.394 121.637 121.223 0.033 0.000 2.466 211 L HA 0.282 4.620 4.340 -0.003 0.000 0.257 211 L C 0.927 177.655 176.870 -0.238 0.000 1.189 211 L CA -0.351 54.401 54.840 -0.146 0.000 0.813 211 L CB 0.944 42.832 42.059 -0.284 0.000 1.118 211 L HN 0.313 nan 8.230 nan 0.000 0.471 212 S N -0.315 115.185 115.700 -0.333 0.000 2.508 212 S HA 0.597 5.065 4.470 -0.003 0.000 0.284 212 S C -1.031 173.299 174.600 -0.450 0.000 1.192 212 S CA -0.560 57.503 58.200 -0.229 0.000 1.070 212 S CB 0.797 63.932 63.200 -0.109 0.000 1.004 212 S HN 0.345 nan 8.310 nan 0.000 0.493 213 Y N 1.591 121.896 120.300 0.008 0.000 2.536 213 Y HA 0.497 5.047 4.550 0.001 0.000 0.347 213 Y C -1.493 174.411 175.900 0.006 0.000 1.000 213 Y CA -1.990 56.116 58.100 0.010 0.000 1.051 213 Y CB 1.675 40.144 38.460 0.014 0.000 1.259 213 Y HN 0.525 nan 8.280 nan 0.000 0.468 214 P HA 0.085 nan 4.420 nan 0.000 0.236 214 P C -0.714 176.622 177.300 0.060 0.000 1.177 214 P CA 0.817 63.964 63.100 0.078 0.000 0.773 214 P CB 0.871 32.605 31.700 0.057 0.000 0.878 215 K N -0.311 120.135 120.400 0.076 0.000 2.444 215 K HA 0.530 4.848 4.320 -0.003 0.000 0.252 215 K C -2.930 173.680 176.600 0.017 0.000 0.993 215 K CA -2.561 53.730 56.287 0.008 0.000 0.847 215 K CB 1.115 33.595 32.500 -0.034 0.000 1.340 215 K HN -0.288 nan 8.250 nan 0.000 0.446 216 P HA 0.005 nan 4.420 nan 0.000 0.265 216 P C -0.845 176.501 177.300 0.076 0.000 1.193 216 P CA -0.235 62.889 63.100 0.039 0.000 0.765 216 P CB 0.460 32.190 31.700 0.051 0.000 0.823 217 V N 4.748 124.669 119.914 0.011 0.000 2.509 217 V HA 0.283 4.401 4.120 -0.003 0.000 0.284 217 V C 0.516 176.575 176.094 -0.058 0.000 1.047 217 V CA 0.187 62.423 62.300 -0.106 0.000 0.952 217 V CB 1.001 32.708 31.823 -0.192 0.000 0.988 217 V HN 0.495 nan 8.190 nan 0.000 0.469 218 K N 2.418 122.760 120.400 -0.096 0.000 2.400 218 K HA 0.758 5.076 4.320 -0.003 0.000 0.246 218 K C -1.441 175.131 176.600 -0.046 0.000 0.995 218 K CA -0.585 55.678 56.287 -0.040 0.000 0.840 218 K CB 2.429 34.904 32.500 -0.041 0.000 1.293 218 K HN 0.375 nan 8.250 nan 0.000 0.445 219 V N 2.388 122.298 119.914 -0.008 0.000 2.409 219 V HA 0.380 4.498 4.120 -0.003 0.000 0.291 219 V C -1.252 174.687 176.094 -0.258 0.000 1.020 219 V CA -0.685 61.543 62.300 -0.120 0.000 0.848 219 V CB 0.955 32.681 31.823 -0.163 0.000 0.990 219 V HN 0.598 nan 8.190 nan 0.000 0.430 220 F N 7.166 126.792 119.950 -0.539 0.000 2.334 220 F HA 0.665 5.190 4.527 -0.004 0.000 0.367 220 F C -0.699 174.837 175.800 -0.439 0.000 1.115 220 F CA -1.212 56.254 58.000 -0.890 0.000 1.116 220 F CB 1.180 39.758 39.000 -0.703 0.000 1.230 220 F HN 0.398 nan 8.300 nan 0.000 0.484 221 L N 7.273 128.058 121.223 -0.729 0.000 2.275 221 L HA 0.491 4.829 4.340 -0.003 0.000 0.288 221 L C -1.229 175.262 176.870 -0.632 0.000 1.046 221 L CA -0.204 54.315 54.840 -0.536 0.000 0.805 221 L CB 0.723 42.596 42.059 -0.311 0.000 1.193 221 L HN 0.740 nan 8.230 nan 0.000 0.426 222 C N 3.864 122.888 119.300 -0.461 0.000 2.294 222 C HA 0.736 5.194 4.460 -0.003 0.000 0.319 222 C C 0.360 175.308 174.990 -0.069 0.000 1.164 222 C CA -0.522 58.357 59.018 -0.233 0.000 1.497 222 C CB 0.075 27.769 27.740 -0.077 0.000 2.061 222 C HN 0.893 nan 8.230 nan 0.000 0.438 223 T N 0.800 115.299 114.554 -0.092 0.000 2.900 223 T HA 0.366 4.714 4.350 -0.003 0.000 0.303 223 T C 0.405 175.064 174.700 -0.068 0.000 1.142 223 T CA -0.323 61.721 62.100 -0.093 0.000 1.007 223 T CB 1.314 70.118 68.868 -0.107 0.000 1.156 223 T HN 0.679 nan 8.240 nan 0.000 0.490 224 D N 1.072 121.427 120.400 -0.075 0.000 2.348 224 D HA 0.130 4.768 4.640 -0.003 0.000 0.211 224 D C 0.791 177.058 176.300 -0.055 0.000 0.998 224 D CA 0.142 54.108 54.000 -0.057 0.000 0.873 224 D CB 0.076 40.834 40.800 -0.069 0.000 0.925 224 D HN 0.254 nan 8.370 nan 0.000 0.524 225 S N -0.438 115.225 115.700 -0.061 0.000 2.430 225 S HA 0.550 5.019 4.470 -0.003 0.000 0.289 225 S C 1.234 175.814 174.600 -0.035 0.000 1.143 225 S CA -0.188 57.983 58.200 -0.049 0.000 1.067 225 S CB 0.838 64.008 63.200 -0.049 0.000 0.964 225 S HN 0.280 nan 8.310 nan 0.000 0.485 226 A N 4.915 127.721 122.820 -0.023 0.000 1.972 226 A HA -0.136 4.182 4.320 -0.003 0.000 0.219 226 A C 2.034 179.610 177.584 -0.013 0.000 1.169 226 A CA 1.454 53.483 52.037 -0.013 0.000 0.635 226 A CB -0.467 18.530 19.000 -0.005 0.000 0.810 226 A HN 0.921 nan 8.150 nan 0.000 0.446 227 Q N -0.520 119.272 119.800 -0.012 0.000 2.046 227 Q HA -0.098 4.240 4.340 -0.003 0.000 0.200 227 Q C 2.129 178.122 176.000 -0.012 0.000 0.975 227 Q CA 1.585 57.383 55.803 -0.008 0.000 0.836 227 Q CB -0.412 28.326 28.738 0.001 0.000 0.896 227 Q HN 0.495 nan 8.270 nan 0.000 0.428 228 V N 1.750 121.652 119.914 -0.020 0.000 2.343 228 V HA -0.243 3.875 4.120 -0.003 0.000 0.247 228 V C 2.228 178.303 176.094 -0.032 0.000 1.051 228 V CA 1.298 63.579 62.300 -0.032 0.000 1.036 228 V CB -0.657 31.134 31.823 -0.054 0.000 0.654 228 V HN 0.427 nan 8.190 nan 0.000 0.451 229 L N 0.373 121.575 121.223 -0.035 0.000 2.012 229 L HA -0.212 4.127 4.340 -0.003 0.000 0.210 229 L C 2.276 179.140 176.870 -0.011 0.000 1.073 229 L CA 2.422 57.242 54.840 -0.032 0.000 0.748 229 L CB -1.117 40.925 42.059 -0.028 0.000 0.891 229 L HN 0.372 nan 8.230 nan 0.000 0.431 230 D N -0.488 119.909 120.400 -0.006 0.000 2.117 230 D HA -0.192 4.446 4.640 -0.003 0.000 0.197 230 D C 2.282 178.585 176.300 0.006 0.000 0.987 230 D CA 1.155 55.156 54.000 0.001 0.000 0.829 230 D CB -0.015 40.784 40.800 -0.002 0.000 0.961 230 D HN 0.517 nan 8.370 nan 0.000 0.460 231 Q N 0.167 119.970 119.800 0.005 0.000 2.020 231 Q HA -0.056 4.282 4.340 -0.003 0.000 0.198 231 Q C 2.457 178.481 176.000 0.041 0.000 0.974 231 Q CA 0.795 56.604 55.803 0.011 0.000 0.829 231 Q CB -0.048 28.694 28.738 0.007 0.000 0.894 231 Q HN 0.111 nan 8.270 nan 0.000 0.433 232 V N 0.904 120.851 119.914 0.055 0.000 2.392 232 V HA -0.261 3.857 4.120 -0.003 0.000 0.249 232 V C 2.150 178.345 176.094 0.169 0.000 1.059 232 V CA 2.005 64.386 62.300 0.135 0.000 1.051 232 V CB -0.519 31.331 31.823 0.045 0.000 0.658 232 V HN 0.304 nan 8.190 nan 0.000 0.455 233 S N 0.605 116.352 115.700 0.078 0.000 2.402 233 S HA -0.082 4.386 4.470 -0.003 0.000 0.229 233 S C 1.939 176.576 174.600 0.062 0.000 1.021 233 S CA 1.186 59.429 58.200 0.071 0.000 0.974 233 S CB -0.412 62.811 63.200 0.039 0.000 0.800 233 S HN 0.695 nan 8.310 nan 0.000 0.484 234 G N 0.328 109.148 108.800 0.034 0.000 2.813 234 G HA2 0.137 4.096 3.960 -0.003 0.000 0.209 234 G HA3 0.137 4.096 3.960 -0.003 0.000 0.209 234 G C 1.071 175.945 174.900 -0.044 0.000 1.150 234 G CA 0.097 45.197 45.100 -0.001 0.000 0.785 234 G HN 0.435 nan 8.290 nan 0.000 0.535 235 L N -1.327 119.864 121.223 -0.054 0.000 2.609 235 L HA 0.467 4.805 4.340 -0.003 0.000 0.230 235 L C -0.318 176.182 176.870 -0.617 0.000 1.087 235 L CA -0.007 54.656 54.840 -0.294 0.000 0.874 235 L CB 0.424 42.309 42.059 -0.289 0.000 1.114 235 L HN 0.026 nan 8.230 nan 0.000 0.488 236 F N -0.462 119.480 119.950 -0.013 0.000 2.599 236 F HA 0.503 5.028 4.527 -0.004 0.000 0.311 236 F C -2.337 173.459 175.800 -0.006 0.000 1.076 236 F CA -2.343 55.651 58.000 -0.011 0.000 0.937 236 F CB 1.124 40.112 39.000 -0.020 0.000 1.282 236 F HN -0.298 nan 8.300 nan 0.000 0.460 237 P HA 0.220 nan 4.420 nan 0.000 0.279 237 P C -0.795 176.566 177.300 0.103 0.000 1.252 237 P CA -0.142 63.023 63.100 0.108 0.000 0.811 237 P CB 0.915 32.661 31.700 0.078 0.000 1.035 238 D N -1.729 118.718 120.400 0.078 0.000 2.870 238 D HA -0.101 4.538 4.640 -0.003 0.000 0.228 238 D C -0.335 176.035 176.300 0.118 0.000 1.147 238 D CA 0.579 54.623 54.000 0.073 0.000 0.757 238 D CB -1.914 38.910 40.800 0.040 0.000 1.091 238 D HN 0.093 nan 8.370 nan 0.000 0.429 239 V N 0.983 120.962 119.914 0.108 0.000 2.498 239 V HA 0.600 4.718 4.120 -0.003 0.000 0.279 239 V C 0.354 176.532 176.094 0.141 0.000 1.048 239 V CA -0.304 62.039 62.300 0.071 0.000 0.967 239 V CB 0.889 32.733 31.823 0.034 0.000 0.988 239 V HN 0.211 nan 8.190 nan 0.000 0.473 240 F N 2.721 122.641 119.950 -0.050 0.000 2.626 240 F HA 0.985 5.510 4.527 -0.004 0.000 0.311 240 F C -0.438 175.376 175.800 0.023 0.000 1.088 240 F CA -1.194 56.764 58.000 -0.071 0.000 0.949 240 F CB 1.647 40.493 39.000 -0.256 0.000 1.322 240 F HN 0.631 nan 8.300 nan 0.000 0.461 241 A N 1.289 124.133 122.820 0.040 0.000 2.539 241 A HA 0.708 5.026 4.320 -0.003 0.000 0.296 241 A C -1.518 176.206 177.584 0.234 0.000 1.073 241 A CA -0.956 51.102 52.037 0.036 0.000 0.700 241 A CB 1.428 20.405 19.000 -0.038 0.000 1.296 241 A HN 0.938 nan 8.150 nan 0.000 0.405 242 V N 3.638 123.742 119.914 0.317 0.000 2.485 242 V HA 0.230 4.348 4.120 -0.003 0.000 0.287 242 V C -1.335 174.866 176.094 0.179 0.000 1.022 242 V CA -0.501 61.970 62.300 0.284 0.000 1.067 242 V CB -0.108 31.892 31.823 0.296 0.000 0.967 242 V HN 0.869 nan 8.190 nan 0.000 0.479 243 P HA 0.249 nan 4.420 nan 0.000 0.274 243 P C -0.116 177.243 177.300 0.099 0.000 1.260 243 P CA -0.492 62.678 63.100 0.116 0.000 0.793 243 P CB 0.476 32.243 31.700 0.113 0.000 1.048 261 I N 1.977 122.720 120.570 0.289 0.000 2.226 261 I HA -0.069 4.100 4.170 -0.003 0.000 0.245 261 I C 2.512 178.809 176.117 0.301 0.000 1.100 261 I CA 2.113 63.603 61.300 0.316 0.000 1.374 261 I CB -0.589 37.470 38.000 0.099 0.000 1.057 261 I HN 0.346 nan 8.210 nan 0.000 0.413 262 E N 1.392 121.708 120.200 0.194 0.000 2.072 262 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 262 E C 2.254 178.951 176.600 0.162 0.000 0.985 262 E CA 1.523 58.013 56.400 0.150 0.000 0.801 262 E CB -0.648 29.117 29.700 0.108 0.000 0.750 262 E HN 0.393 nan 8.360 nan 0.000 0.452 263 G N -0.033 108.889 108.800 0.203 0.000 2.476 263 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.218 263 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.218 263 G C 1.650 176.619 174.900 0.115 0.000 1.164 263 G CA 0.913 46.151 45.100 0.230 0.000 0.768 263 G HN 0.466 nan 8.290 nan 0.000 0.560 264 G N 0.895 109.674 108.800 -0.035 0.000 2.402 264 G HA2 0.089 4.047 3.960 -0.003 0.000 0.216 264 G HA3 0.089 4.047 3.960 -0.003 0.000 0.216 264 G C 2.048 176.784 174.900 -0.274 0.000 1.162 264 G CA 1.485 46.155 45.100 -0.716 0.000 0.777 264 G HN 0.665 nan 8.290 nan 0.000 0.539 265 A N 1.104 123.948 122.820 0.040 0.000 1.898 265 A HA 0.012 4.330 4.320 -0.003 0.000 0.216 265 A C 2.708 180.295 177.584 0.006 0.000 1.181 265 A CA 2.281 54.332 52.037 0.023 0.000 0.620 265 A CB -0.594 18.462 19.000 0.094 0.000 0.819 265 A HN 0.354 nan 8.150 nan 0.000 0.442 266 S N 0.625 116.364 115.700 0.065 0.000 2.382 266 S HA -0.024 4.444 4.470 -0.003 0.000 0.228 266 S C 2.242 176.941 174.600 0.164 0.000 1.027 266 S CA 1.116 59.383 58.200 0.112 0.000 0.991 266 S CB -0.606 62.671 63.200 0.129 0.000 0.823 266 S HN 0.811 nan 8.310 nan 0.000 0.469 267 A N 2.045 124.966 122.820 0.168 0.000 1.865 267 A HA -0.064 4.254 4.320 -0.003 0.000 0.217 267 A C 2.201 179.941 177.584 0.259 0.000 1.191 267 A CA 1.450 53.697 52.037 0.349 0.000 0.623 267 A CB -0.895 18.321 19.000 0.359 0.000 0.826 267 A HN 0.456 nan 8.150 nan 0.000 0.444 268 L N -0.787 120.455 121.223 0.031 0.000 2.056 268 L HA -0.154 4.184 4.340 -0.003 0.000 0.207 268 L C 2.508 179.396 176.870 0.029 0.000 1.078 268 L CA 1.128 55.922 54.840 -0.076 0.000 0.749 268 L CB -0.497 41.298 42.059 -0.440 0.000 0.901 268 L HN 0.380 nan 8.230 nan 0.000 0.433 269 I N -0.616 119.967 120.570 0.021 0.000 2.163 269 I HA -0.259 3.909 4.170 -0.003 0.000 0.243 269 I C 1.062 177.307 176.117 0.214 0.000 1.085 269 I CA 0.881 62.227 61.300 0.078 0.000 1.347 269 I CB -0.339 37.714 38.000 0.089 0.000 1.044 269 I HN 0.258 nan 8.210 nan 0.000 0.408 273 L N 0.310 121.623 121.223 0.150 0.000 2.093 273 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 273 L C 1.936 178.911 176.870 0.174 0.000 1.085 273 L CA 1.364 56.188 54.840 -0.027 0.000 0.755 273 L CB -0.475 41.476 42.059 -0.181 0.000 0.904 273 L HN 0.253 nan 8.230 nan 0.000 0.435 274 L N -0.191 121.223 121.223 0.318 0.000 2.129 274 L HA -0.230 4.108 4.340 -0.003 0.000 0.212 274 L C 2.583 179.501 176.870 0.080 0.000 1.087 274 L CA 1.200 56.212 54.840 0.287 0.000 0.757 274 L CB -0.580 41.582 42.059 0.173 0.000 0.896 274 L HN 0.266 nan 8.230 nan 0.000 0.434 275 A N -0.956 121.804 122.820 -0.100 0.000 2.235 275 A HA -0.029 4.290 4.320 -0.003 0.000 0.208 275 A C 1.854 179.322 177.584 -0.194 0.000 1.172 275 A CA 0.534 52.377 52.037 -0.322 0.000 0.786 275 A CB -0.206 18.293 19.000 -0.835 0.000 0.804 275 A HN 0.243 nan 8.150 nan 0.000 0.479 276 R N -0.874 119.610 120.500 -0.026 0.000 2.393 276 R HA 0.169 4.507 4.340 -0.003 0.000 0.244 276 R C -0.172 176.287 176.300 0.266 0.000 0.920 276 R CA -0.009 56.135 56.100 0.072 0.000 1.076 276 R CB -1.052 29.268 30.300 0.034 0.000 1.119 276 R HN 0.471 nan 8.270 nan 0.000 0.524 277 C N 0.357 119.802 119.300 0.242 0.000 2.520 277 C HA 0.438 4.896 4.460 -0.003 0.000 0.376 277 C C 2.167 177.247 174.990 0.151 0.000 1.268 277 C CA -0.339 58.826 59.018 0.244 0.000 2.414 277 C CB 1.291 29.171 27.740 0.232 0.000 2.521 277 C HN 0.493 nan 8.230 nan 0.000 0.618 278 A N 1.522 124.430 122.820 0.147 0.000 1.970 278 A HA 0.157 4.476 4.320 -0.003 0.000 0.216 278 A C 0.905 178.600 177.584 0.186 0.000 1.170 278 A CA 1.304 53.446 52.037 0.176 0.000 0.645 278 A CB -0.157 19.000 19.000 0.261 0.000 0.816 278 A HN 0.827 nan 8.150 nan 0.000 0.447 279 T N -0.880 113.776 114.554 0.170 0.000 2.933 279 T HA 0.552 4.900 4.350 -0.003 0.000 0.305 279 T C -1.283 173.475 174.700 0.097 0.000 1.092 279 T CA -0.348 61.839 62.100 0.145 0.000 1.008 279 T CB 2.008 71.008 68.868 0.220 0.000 1.102 279 T HN -0.023 nan 8.240 nan 0.000 0.469 280 V N 3.471 123.432 119.914 0.078 0.000 2.588 280 V HA 0.549 4.667 4.120 -0.003 0.000 0.304 280 V C -0.599 175.543 176.094 0.080 0.000 1.042 280 V CA -0.812 61.536 62.300 0.080 0.000 0.877 280 V CB 1.898 33.768 31.823 0.079 0.000 0.996 280 V HN 0.789 nan 8.190 nan 0.000 0.425 281 I N 4.928 125.549 120.570 0.086 0.000 2.321 281 I HA 0.481 4.649 4.170 -0.003 0.000 0.291 281 I C 0.278 176.503 176.117 0.179 0.000 0.998 281 I CA -0.325 61.037 61.300 0.103 0.000 1.227 281 I CB 1.098 39.132 38.000 0.056 0.000 1.368 281 I HN 0.435 nan 8.210 nan 0.000 0.466 282 R N 6.305 126.932 120.500 0.211 0.000 2.239 282 R HA 0.348 4.687 4.340 -0.003 0.000 0.332 282 R C -1.194 175.294 176.300 0.312 0.000 0.988 282 R CA -0.436 55.825 56.100 0.268 0.000 0.859 282 R CB 1.079 31.508 30.300 0.215 0.000 1.148 282 R HN 0.446 nan 8.270 nan 0.000 0.482 283 F N 5.946 125.971 119.950 0.126 0.000 2.564 283 F HA 0.394 4.919 4.527 -0.004 0.000 0.361 283 F C -2.331 173.459 175.800 -0.017 0.000 1.161 283 F CA -2.124 55.917 58.000 0.068 0.000 1.198 283 F CB 1.234 40.252 39.000 0.030 0.000 1.424 283 F HN 0.340 nan 8.300 nan 0.000 0.517 284 P HA 0.448 nan 4.420 nan 0.000 0.290 284 P C -2.735 174.629 177.300 0.107 0.000 1.302 284 P CA -1.837 61.207 63.100 -0.094 0.000 0.893 284 P CB 2.344 33.953 31.700 -0.152 0.000 1.272 285 P HA -0.000 nan 4.420 nan 0.000 0.251 285 P C 1.099 178.526 177.300 0.212 0.000 1.223 285 P CA 0.885 64.090 63.100 0.176 0.000 0.796 285 P CB -0.517 31.276 31.700 0.155 0.000 1.068 286 T N -3.824 110.832 114.554 0.170 0.000 3.113 286 T HA 0.009 4.357 4.350 -0.003 0.000 0.263 286 T C 1.015 175.850 174.700 0.226 0.000 1.143 286 T CA 0.032 62.253 62.100 0.201 0.000 1.090 286 T CB -0.705 68.232 68.868 0.116 0.000 0.922 286 T HN 0.040 nan 8.240 nan 0.000 0.521 287 S N 0.541 116.386 115.700 0.240 0.000 2.489 287 S HA 0.605 5.074 4.470 -0.003 0.000 0.277 287 S C 1.496 176.283 174.600 0.313 0.000 1.230 287 S CA -0.309 58.057 58.200 0.277 0.000 1.053 287 S CB 0.751 64.165 63.200 0.357 0.000 0.955 287 S HN 0.440 nan 8.310 nan 0.000 0.488 288 A N 5.072 128.081 122.820 0.315 0.000 2.178 288 A HA 0.038 4.356 4.320 -0.003 0.000 0.218 288 A C 1.529 179.287 177.584 0.290 0.000 1.157 288 A CA 0.841 53.090 52.037 0.354 0.000 0.689 288 A CB -0.808 18.423 19.000 0.385 0.000 0.787 288 A HN 0.952 nan 8.150 nan 0.000 0.465 289 F N 1.822 121.842 119.950 0.117 0.000 2.161 289 F HA -0.189 4.336 4.527 -0.003 0.000 0.300 289 F C 2.331 178.103 175.800 -0.047 0.000 1.089 289 F CA 2.177 60.180 58.000 0.005 0.000 1.282 289 F CB -0.089 38.792 39.000 -0.198 0.000 1.010 289 F HN 0.312 nan 8.300 nan 0.000 0.485 290 T N -2.932 111.681 114.554 0.097 0.000 3.105 290 T HA 0.141 4.489 4.350 -0.003 0.000 0.253 290 T C 1.641 176.331 174.700 -0.017 0.000 1.047 290 T CA -0.002 62.110 62.100 0.021 0.000 0.944 290 T CB 0.020 68.976 68.868 0.147 0.000 1.016 290 T HN 0.088 nan 8.240 nan 0.000 0.544 291 R N 0.827 121.318 120.500 -0.016 0.000 2.081 291 R HA -0.081 4.257 4.340 -0.003 0.000 0.235 291 R C 1.900 178.065 176.300 -0.225 0.000 1.131 291 R CA 1.349 57.363 56.100 -0.143 0.000 0.960 291 R CB -1.326 28.821 30.300 -0.255 0.000 0.856 291 R HN 0.474 nan 8.270 nan 0.000 0.436 292 Y N 0.529 120.565 120.300 -0.441 0.000 2.145 292 Y HA -0.079 4.470 4.550 -0.002 0.000 0.286 292 Y C 2.045 177.648 175.900 -0.495 0.000 1.145 292 Y CA 1.471 59.141 58.100 -0.717 0.000 1.148 292 Y CB -0.976 36.806 38.460 -1.130 0.000 0.981 292 Y HN 0.169 nan 8.280 nan 0.000 0.507 293 A N 0.534 123.109 122.820 -0.408 0.000 1.892 293 A HA -0.285 4.033 4.320 -0.003 0.000 0.218 293 A C 2.301 179.741 177.584 -0.240 0.000 1.188 293 A CA 2.238 54.076 52.037 -0.333 0.000 0.631 293 A CB -0.824 18.084 19.000 -0.152 0.000 0.822 293 A HN 0.454 nan 8.150 nan 0.000 0.447 294 R N 0.106 120.505 120.500 -0.168 0.000 2.127 294 R HA -0.049 4.289 4.340 -0.003 0.000 0.238 294 R C 1.715 177.925 176.300 -0.150 0.000 1.134 294 R CA 1.756 57.789 56.100 -0.111 0.000 0.975 294 R CB -0.847 29.414 30.300 -0.065 0.000 0.865 294 R HN 0.533 nan 8.270 nan 0.000 0.447 295 L N -0.690 120.394 121.223 -0.232 0.000 2.179 295 L HA -0.008 4.330 4.340 -0.003 0.000 0.208 295 L C 1.997 178.732 176.870 -0.224 0.000 1.096 295 L CA 0.844 55.554 54.840 -0.217 0.000 0.779 295 L CB -0.159 41.757 42.059 -0.237 0.000 0.922 295 L HN 0.188 nan 8.230 nan 0.000 0.443 296 L N -1.552 119.480 121.223 -0.318 0.000 2.470 296 L HA 0.151 4.490 4.340 -0.003 0.000 0.219 296 L C 0.635 177.391 176.870 -0.190 0.000 1.071 296 L CA -0.158 54.505 54.840 -0.296 0.000 0.850 296 L CB 0.523 42.292 42.059 -0.484 0.000 1.040 296 L HN -0.098 nan 8.230 nan 0.000 0.475 297 V N 1.589 121.404 119.914 -0.164 0.000 2.583 297 V HA 0.083 4.201 4.120 -0.003 0.000 0.287 297 V C -1.188 174.881 176.094 -0.041 0.000 1.051 297 V CA -0.818 61.433 62.300 -0.082 0.000 1.010 297 V CB 1.260 33.049 31.823 -0.056 0.000 0.988 297 V HN 0.007 nan 8.190 nan 0.000 0.478 298 P HA -0.068 nan 4.420 nan 0.000 0.215 298 P C 0.156 177.458 177.300 0.003 0.000 1.153 298 P CA 1.320 64.419 63.100 -0.002 0.000 0.853 298 P CB 0.222 31.932 31.700 0.017 0.000 0.788 299 R N -0.778 119.735 120.500 0.021 0.000 2.574 299 R HA 0.559 4.897 4.340 -0.003 0.000 0.288 299 R C -1.015 175.305 176.300 0.033 0.000 1.004 299 R CA -0.791 55.322 56.100 0.022 0.000 0.895 299 R CB 1.839 32.154 30.300 0.024 0.000 1.191 299 R HN -0.080 nan 8.270 nan 0.000 0.444 300 I N 3.453 124.039 120.570 0.026 0.000 2.509 300 I HA 0.450 4.618 4.170 -0.003 0.000 0.293 300 I C -0.442 175.692 176.117 0.029 0.000 1.020 300 I CA -0.348 60.974 61.300 0.036 0.000 1.088 300 I CB 1.990 40.013 38.000 0.039 0.000 1.267 300 I HN 0.428 nan 8.210 nan 0.000 0.430 301 I N 6.142 126.733 120.570 0.034 0.000 2.465 301 I HA 0.501 4.669 4.170 -0.003 0.000 0.291 301 I C -0.616 175.511 176.117 0.018 0.000 1.014 301 I CA -0.312 60.989 61.300 0.002 0.000 1.093 301 I CB 1.575 39.564 38.000 -0.018 0.000 1.267 301 I HN 0.681 nan 8.210 nan 0.000 0.431 302 E N 5.451 125.635 120.200 -0.026 0.000 2.430 302 E HA 0.411 4.760 4.350 -0.003 0.000 0.279 302 E C -1.676 174.872 176.600 -0.087 0.000 1.003 302 E CA -0.826 55.590 56.400 0.027 0.000 0.801 302 E CB 1.699 31.457 29.700 0.097 0.000 1.313 302 E HN 0.188 nan 8.360 nan 0.000 0.459 303 F N 1.348 121.352 119.950 0.089 0.000 2.412 303 F HA 0.154 4.681 4.527 -0.001 0.000 0.348 303 F C 0.813 176.639 175.800 0.042 0.000 1.102 303 F CA 0.023 58.062 58.000 0.066 0.000 1.196 303 F CB 0.799 39.828 39.000 0.048 0.000 1.144 303 F HN 0.429 nan 8.300 nan 0.000 0.541 304 D N 3.332 123.851 120.400 0.197 0.000 2.371 304 D HA 0.073 4.711 4.640 -0.003 0.000 0.256 304 D C 0.878 177.250 176.300 0.120 0.000 1.193 304 D CA 0.066 54.145 54.000 0.131 0.000 0.881 304 D CB 0.856 41.729 40.800 0.122 0.000 1.143 304 D HN 0.349 nan 8.370 nan 0.000 0.473 305 L N 3.281 124.552 121.223 0.080 0.000 1.970 305 L HA -0.230 4.108 4.340 -0.003 0.000 0.212 305 L C 2.605 179.500 176.870 0.041 0.000 1.071 305 L CA 2.017 56.885 54.840 0.046 0.000 0.751 305 L CB -1.036 41.038 42.059 0.025 0.000 0.889 305 L HN 0.579 nan 8.230 nan 0.000 0.432 306 S N -1.542 114.181 115.700 0.039 0.000 2.442 306 S HA -0.153 4.315 4.470 -0.003 0.000 0.236 306 S C 1.031 175.664 174.600 0.055 0.000 1.007 306 S CA 0.872 59.092 58.200 0.033 0.000 0.965 306 S CB -0.508 62.705 63.200 0.022 0.000 0.773 306 S HN 0.542 nan 8.310 nan 0.000 0.504 307 N N 1.967 120.721 118.700 0.090 0.000 2.648 307 N HA 0.280 5.018 4.740 -0.003 0.000 0.261 307 N C -3.342 172.285 175.510 0.195 0.000 1.138 307 N CA -1.371 51.766 53.050 0.144 0.000 0.804 307 N CB 1.830 40.406 38.487 0.148 0.000 1.237 307 N HN 0.131 nan 8.380 nan 0.000 0.532 308 P HA 0.178 nan 4.420 nan 0.000 0.275 308 P C 0.751 178.066 177.300 0.026 0.000 1.227 308 P CA 0.814 63.965 63.100 0.085 0.000 0.781 308 P CB 1.110 32.827 31.700 0.028 0.000 0.906 309 G N 1.591 110.424 108.800 0.054 0.000 2.205 309 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.261 309 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.261 309 G C -0.161 174.796 174.900 0.094 0.000 0.980 309 G CA 0.053 45.138 45.100 -0.025 0.000 0.632 309 G HN 0.747 nan 8.290 nan 0.000 0.533 310 H N -0.269 119.016 119.070 0.358 0.000 2.511 310 H HA 0.617 5.171 4.556 -0.003 0.000 0.328 310 H C 0.602 175.945 175.328 0.025 0.000 1.044 310 H CA -0.946 55.213 56.048 0.186 0.000 1.212 310 H CB 1.219 31.041 29.762 0.101 0.000 1.428 310 H HN 0.216 nan 8.280 nan 0.000 0.483 311 L N 2.486 123.645 121.223 -0.108 0.000 2.456 311 L HA 0.173 4.511 4.340 -0.003 0.000 0.272 311 L C 0.875 177.663 176.870 -0.137 0.000 1.189 311 L CA 0.511 55.115 54.840 -0.393 0.000 0.846 311 L CB 0.819 42.624 42.059 -0.424 0.000 1.111 311 L HN 0.616 nan 8.230 nan 0.000 0.475 315 D N 4.382 124.783 120.400 0.002 0.000 2.255 315 D HA 0.138 4.776 4.640 -0.003 0.000 0.249 315 D C -0.298 176.002 176.300 -0.000 0.000 1.078 315 D CA -0.201 53.797 54.000 -0.003 0.000 0.896 315 D CB 1.610 42.405 40.800 -0.009 0.000 1.194 315 D HN 0.311 nan 8.370 nan 0.000 0.429 316 N N 2.628 121.324 118.700 -0.006 0.000 2.415 316 N HA 0.223 4.962 4.740 -0.003 0.000 0.246 316 N C -2.200 173.304 175.510 -0.009 0.000 1.078 316 N CA -0.912 52.133 53.050 -0.010 0.000 0.942 316 N CB 0.326 38.799 38.487 -0.024 0.000 1.140 316 N HN 0.164 nan 8.380 nan 0.000 0.501 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.103 63.100 0.005 0.000 0.800 317 P CB 0.000 31.707 31.700 0.012 0.000 0.726