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 1p4f_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFXXXXXXX TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VXXPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKPXXXX XXXXXXXXXX QF 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 0.000 174.325 174.700 -0.625 0.000 1.109 2 T CA 0.000 61.900 62.100 -0.333 0.000 1.349 2 T CB 0.000 68.713 68.868 -0.258 0.000 0.612 3 V N 4.071 123.690 119.914 -0.492 0.000 2.617 3 V HA 0.849 4.968 4.120 -0.003 0.000 0.298 3 V C -1.021 174.763 176.094 -0.517 0.000 1.048 3 V CA -0.268 61.731 62.300 -0.502 0.000 0.964 3 V CB 0.780 32.463 31.823 -0.232 0.000 1.004 3 V HN 0.726 nan 8.190 nan 0.000 0.466 4 F N 3.644 123.547 119.950 -0.078 0.000 2.535 4 F HA 0.636 5.161 4.527 -0.003 0.000 0.367 4 F C 0.771 176.479 175.800 -0.153 0.000 1.096 4 F CA -1.157 56.769 58.000 -0.124 0.000 1.088 4 F CB 0.567 39.501 39.000 -0.110 0.000 1.387 4 F HN 0.278 nan 8.300 nan 0.000 0.494 5 R N 0.792 121.257 120.500 -0.058 0.000 2.458 5 R HA 0.053 4.391 4.340 -0.003 0.000 0.303 5 R C 0.142 176.429 176.300 -0.022 0.000 1.013 5 R CA 0.188 56.154 56.100 -0.224 0.000 1.026 5 R CB 0.168 30.004 30.300 -0.773 0.000 0.948 5 R HN 0.691 nan 8.270 nan 0.000 0.417 6 Q N 1.307 121.130 119.800 0.039 0.000 2.282 6 Q HA 0.028 4.367 4.340 -0.003 0.000 0.206 6 Q C -0.335 175.767 176.000 0.171 0.000 0.878 6 Q CA 0.106 55.976 55.803 0.112 0.000 0.944 6 Q CB 0.653 29.432 28.738 0.069 0.000 1.100 6 Q HN 0.555 nan 8.270 nan 0.000 0.509 7 E N 1.117 121.451 120.200 0.222 0.000 2.404 7 E HA -0.005 4.344 4.350 -0.003 0.000 0.261 7 E C -0.192 176.626 176.600 0.363 0.000 1.074 7 E CA -0.321 56.265 56.400 0.310 0.000 0.917 7 E CB 0.439 30.396 29.700 0.428 0.000 0.965 7 E HN 0.020 nan 8.360 nan 0.000 0.433 8 N N 1.806 120.672 118.700 0.276 0.000 2.452 8 N HA -0.083 4.655 4.740 -0.003 0.000 0.266 8 N C 0.620 176.244 175.510 0.190 0.000 1.209 8 N CA 0.165 53.334 53.050 0.199 0.000 0.929 8 N CB 1.287 39.851 38.487 0.130 0.000 1.063 8 N HN 0.343 nan 8.380 nan 0.000 0.472 9 V N 3.785 123.720 119.914 0.034 0.000 2.469 9 V HA -0.215 3.903 4.120 -0.003 0.000 0.251 9 V C 1.168 177.294 176.094 0.054 0.000 1.064 9 V CA 1.927 64.093 62.300 -0.223 0.000 1.066 9 V CB -0.269 31.333 31.823 -0.368 0.000 0.667 9 V HN 0.642 nan 8.190 nan 0.000 0.461 10 D N -0.067 120.386 120.400 0.088 0.000 2.263 10 D HA -0.129 4.509 4.640 -0.003 0.000 0.208 10 D C 1.627 177.954 176.300 0.045 0.000 0.971 10 D CA 1.283 55.336 54.000 0.088 0.000 0.867 10 D CB -0.233 40.608 40.800 0.068 0.000 0.929 10 D HN 0.538 nan 8.370 nan 0.000 0.492 11 D N -0.861 119.551 120.400 0.020 0.000 2.347 11 D HA -0.066 4.572 4.640 -0.003 0.000 0.215 11 D C 1.105 177.190 176.300 -0.358 0.000 0.976 11 D CA 0.567 54.464 54.000 -0.172 0.000 0.884 11 D CB 0.081 40.733 40.800 -0.247 0.000 0.915 11 D HN 0.387 nan 8.370 nan 0.000 0.526 12 Y N -1.900 118.391 120.300 -0.016 0.000 2.430 12 Y HA 0.201 4.749 4.550 -0.004 0.000 0.254 12 Y C -0.072 175.612 175.900 -0.360 0.000 1.088 12 Y CA -0.192 57.826 58.100 -0.136 0.000 1.267 12 Y CB 0.719 39.135 38.460 -0.073 0.000 1.204 12 Y HN -0.193 nan 8.280 nan 0.000 0.515 13 Y N 0.010 120.354 120.300 0.075 0.000 2.553 13 Y HA 0.417 4.965 4.550 -0.003 0.000 0.347 13 Y C -0.689 175.237 175.900 0.043 0.000 1.019 13 Y CA -1.659 56.474 58.100 0.055 0.000 1.032 13 Y CB 1.512 39.984 38.460 0.020 0.000 1.284 13 Y HN -0.206 nan 8.280 nan 0.000 0.466 14 D N 1.191 121.716 120.400 0.208 0.000 2.256 14 D HA 0.316 4.954 4.640 -0.003 0.000 0.246 14 D C -0.467 175.929 176.300 0.160 0.000 1.042 14 D CA -0.252 53.833 54.000 0.142 0.000 0.841 14 D CB 2.077 42.928 40.800 0.085 0.000 1.223 14 D HN 0.602 nan 8.370 nan 0.000 0.470 15 T N -1.179 113.454 114.554 0.132 0.000 2.934 15 T HA 0.736 5.084 4.350 -0.003 0.000 0.283 15 T C 0.527 175.277 174.700 0.083 0.000 1.005 15 T CA -0.637 61.539 62.100 0.126 0.000 1.041 15 T CB 2.118 71.068 68.868 0.136 0.000 1.042 15 T HN 0.361 nan 8.240 nan 0.000 0.505 16 G N -0.080 108.766 108.800 0.077 0.000 3.310 16 G HA2 0.446 4.404 3.960 -0.003 0.000 0.174 16 G HA3 0.446 4.404 3.960 -0.003 0.000 0.174 16 G C -0.571 174.355 174.900 0.042 0.000 1.097 16 G CA -0.725 44.406 45.100 0.052 0.000 0.795 16 G HN 0.987 nan 8.290 nan 0.000 0.670 17 E N 0.816 121.038 120.200 0.037 0.000 2.442 17 E HA 0.050 4.398 4.350 -0.003 0.000 0.262 17 E C -0.174 176.449 176.600 0.038 0.000 1.004 17 E CA 0.063 56.482 56.400 0.031 0.000 0.928 17 E CB 0.523 30.239 29.700 0.027 0.000 0.937 17 E HN 0.329 nan 8.360 nan 0.000 0.446 18 E N 3.324 123.542 120.200 0.030 0.000 2.384 18 E HA -0.011 4.337 4.350 -0.003 0.000 0.266 18 E C 0.455 177.077 176.600 0.038 0.000 1.012 18 E CA -0.008 56.414 56.400 0.035 0.000 0.901 18 E CB 0.642 30.355 29.700 0.022 0.000 0.967 18 E HN 0.598 nan 8.360 nan 0.000 0.435 19 L N 2.762 124.014 121.223 0.047 0.000 2.537 19 L HA 0.388 4.726 4.340 -0.003 0.000 0.224 19 L C 0.958 177.849 176.870 0.036 0.000 1.065 19 L CA 0.410 55.275 54.840 0.041 0.000 0.860 19 L CB 0.514 42.601 42.059 0.046 0.000 1.086 19 L HN 0.715 nan 8.230 nan 0.000 0.482 20 G N -0.688 108.136 108.800 0.040 0.000 2.317 20 G HA2 0.380 4.338 3.960 -0.003 0.000 0.293 20 G HA3 0.380 4.338 3.960 -0.003 0.000 0.293 20 G C -1.588 173.336 174.900 0.041 0.000 1.287 20 G CA 0.138 45.258 45.100 0.033 0.000 0.850 20 G HN 0.034 nan 8.290 nan 0.000 0.515 21 S N -1.784 113.936 115.700 0.033 0.000 2.588 21 S HA 0.950 5.418 4.470 -0.003 0.000 0.269 21 S C -0.127 174.489 174.600 0.025 0.000 1.157 21 S CA 0.218 58.439 58.200 0.036 0.000 0.824 21 S CB 1.639 64.853 63.200 0.025 0.000 1.126 21 S HN 2.396 nan 8.310 nan 0.000 0.464 22 G N 0.039 108.855 108.800 0.028 0.000 2.866 22 G HA2 0.581 4.539 3.960 -0.003 0.000 0.289 22 G HA3 0.581 4.539 3.960 -0.003 0.000 0.289 22 G C -1.238 173.652 174.900 -0.018 0.000 1.396 22 G CA -0.801 44.309 45.100 0.017 0.000 0.848 22 G HN 1.093 nan 8.290 nan 0.000 0.515 23 Q N -0.690 119.089 119.800 -0.036 0.000 2.242 23 Q HA 0.284 4.622 4.340 -0.003 0.000 0.284 23 Q C -0.718 175.266 176.000 -0.027 0.000 1.130 23 Q CA 0.085 55.791 55.803 -0.161 0.000 0.940 23 Q CB -0.523 28.167 28.738 -0.080 0.000 1.146 23 Q HN 0.708 nan 8.270 nan 0.000 0.388 24 F N 0.303 120.282 119.950 0.049 0.000 3.074 24 F HA -0.254 4.271 4.527 -0.003 0.000 0.289 24 F C 0.153 175.991 175.800 0.063 0.000 0.863 24 F CA 0.999 59.029 58.000 0.051 0.000 1.121 24 F CB -1.924 37.107 39.000 0.051 0.000 1.169 24 F HN 0.808 nan 8.300 nan 0.000 0.570 25 A N -0.497 122.421 122.820 0.164 0.000 2.515 25 A HA 0.898 5.216 4.320 -0.003 0.000 0.298 25 A C -1.187 176.470 177.584 0.121 0.000 1.059 25 A CA -0.357 51.773 52.037 0.154 0.000 0.698 25 A CB 2.355 21.434 19.000 0.131 0.000 1.289 25 A HN 0.695 nan 8.150 nan 0.000 0.404 26 V N 1.948 121.957 119.914 0.158 0.000 2.789 26 V HA 0.737 4.855 4.120 -0.003 0.000 0.311 26 V C -1.335 174.886 176.094 0.212 0.000 1.073 26 V CA -0.449 61.931 62.300 0.133 0.000 0.921 26 V CB 2.072 33.937 31.823 0.070 0.000 1.009 26 V HN 0.933 nan 8.190 nan 0.000 0.426 27 V N 6.640 126.646 119.914 0.153 0.000 2.495 27 V HA 0.623 4.741 4.120 -0.003 0.000 0.298 27 V C -0.273 175.910 176.094 0.149 0.000 1.031 27 V CA -0.771 61.625 62.300 0.160 0.000 0.871 27 V CB 1.770 33.650 31.823 0.095 0.000 0.988 27 V HN 0.895 nan 8.190 nan 0.000 0.432 28 K N 2.918 123.436 120.400 0.196 0.000 2.371 28 K HA 0.492 4.810 4.320 -0.003 0.000 0.251 28 K C -0.661 176.017 176.600 0.129 0.000 0.934 28 K CA -1.017 55.364 56.287 0.157 0.000 0.798 28 K CB 2.900 35.517 32.500 0.195 0.000 1.204 28 K HN 0.561 nan 8.250 nan 0.000 0.427 29 K N 1.722 122.178 120.400 0.094 0.000 2.485 29 K HA 0.055 4.373 4.320 -0.003 0.000 0.277 29 K C -0.338 176.329 176.600 0.111 0.000 0.990 29 K CA 0.004 56.342 56.287 0.085 0.000 0.994 29 K CB 0.232 32.767 32.500 0.059 0.000 0.906 29 K HN 0.814 nan 8.250 nan 0.000 0.488 30 C N 1.842 121.221 119.300 0.131 0.000 3.241 30 C HA 0.723 5.181 4.460 -0.003 0.000 0.312 30 C C -1.249 173.878 174.990 0.229 0.000 1.350 30 C CA -1.243 57.885 59.018 0.183 0.000 1.415 30 C CB 1.597 29.449 27.740 0.186 0.000 1.770 30 C HN 1.036 nan 8.230 nan 0.000 0.466 31 R N 1.098 121.756 120.500 0.264 0.000 2.532 31 R HA 0.462 4.800 4.340 -0.003 0.000 0.297 31 R C -0.724 175.714 176.300 0.229 0.000 0.984 31 R CA -0.043 56.185 56.100 0.213 0.000 0.884 31 R CB 1.479 31.841 30.300 0.103 0.000 1.182 31 R HN 0.982 nan 8.270 nan 0.000 0.442 32 E N 3.415 123.728 120.200 0.189 0.000 2.324 32 E HA 0.014 4.362 4.350 -0.003 0.000 0.271 32 E C 0.169 176.702 176.600 -0.112 0.000 1.028 32 E CA 0.045 56.331 56.400 -0.189 0.000 0.890 32 E CB 1.001 30.648 29.700 -0.089 0.000 1.004 32 E HN 0.526 nan 8.360 nan 0.000 0.431 33 K N 1.690 121.992 120.400 -0.163 0.000 2.097 33 K HA -0.137 4.181 4.320 -0.003 0.000 0.206 33 K C 2.064 178.637 176.600 -0.045 0.000 1.049 33 K CA 1.582 57.824 56.287 -0.075 0.000 0.933 33 K CB 0.018 32.467 32.500 -0.085 0.000 0.717 33 K HN 0.532 nan 8.250 nan 0.000 0.442 34 S N 0.022 115.698 115.700 -0.040 0.000 2.428 34 S HA -0.101 4.368 4.470 -0.003 0.000 0.230 34 S C 1.928 176.535 174.600 0.011 0.000 1.014 34 S CA 1.487 59.688 58.200 0.002 0.000 0.957 34 S CB -0.246 62.977 63.200 0.040 0.000 0.784 34 S HN 0.397 nan 8.310 nan 0.000 0.499 35 T N -4.463 110.098 114.554 0.013 0.000 2.958 35 T HA 0.543 4.891 4.350 -0.003 0.000 0.256 35 T C 1.619 176.326 174.700 0.012 0.000 0.983 35 T CA 0.660 62.774 62.100 0.024 0.000 0.924 35 T CB 0.011 68.910 68.868 0.051 0.000 1.136 35 T HN 1.149 nan 8.240 nan 0.000 0.506 36 G N 1.874 110.679 108.800 0.008 0.000 2.189 36 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.267 36 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.267 36 G C 0.018 174.912 174.900 -0.011 0.000 0.975 36 G CA 0.415 45.517 45.100 0.002 0.000 0.644 36 G HN 0.663 nan 8.290 nan 0.000 0.537 37 L N 0.199 121.416 121.223 -0.010 0.000 2.439 37 L HA 0.407 4.745 4.340 -0.003 0.000 0.269 37 L C 0.931 177.704 176.870 -0.160 0.000 1.179 37 L CA -0.107 54.663 54.840 -0.118 0.000 0.828 37 L CB 0.717 42.690 42.059 -0.142 0.000 1.106 37 L HN 0.271 nan 8.230 nan 0.000 0.467 38 Q N 1.725 121.320 119.800 -0.342 0.000 2.274 38 Q HA 0.564 4.902 4.340 -0.003 0.000 0.260 38 Q C -1.603 174.070 176.000 -0.545 0.000 0.974 38 Q CA -0.509 55.149 55.803 -0.242 0.000 0.876 38 Q CB 2.231 30.898 28.738 -0.119 0.000 1.297 38 Q HN 0.351 nan 8.270 nan 0.000 0.446 39 Y N -0.682 119.636 120.300 0.029 0.000 2.715 39 Y HA 0.677 5.226 4.550 -0.002 0.000 0.331 39 Y C -0.825 175.072 175.900 -0.004 0.000 1.197 39 Y CA -1.220 56.879 58.100 -0.001 0.000 1.079 39 Y CB 1.684 40.140 38.460 -0.007 0.000 1.298 39 Y HN 0.626 nan 8.280 nan 0.000 0.477 40 A N 0.703 123.625 122.820 0.171 0.000 2.287 40 A HA 0.815 5.133 4.320 -0.003 0.000 0.317 40 A C -1.048 176.541 177.584 0.009 0.000 1.220 40 A CA -0.468 51.618 52.037 0.082 0.000 0.835 40 A CB 0.148 19.188 19.000 0.065 0.000 1.180 40 A HN 0.818 nan 8.150 nan 0.000 0.500 41 A N 2.861 125.663 122.820 -0.029 0.000 2.252 41 A HA 0.575 4.893 4.320 -0.003 0.000 0.309 41 A C 0.078 177.560 177.584 -0.171 0.000 1.285 41 A CA -0.488 51.418 52.037 -0.219 0.000 0.900 41 A CB 0.152 18.965 19.000 -0.312 0.000 1.157 41 A HN 0.761 nan 8.150 nan 0.000 0.536 42 K N 3.310 123.575 120.400 -0.225 0.000 2.281 42 K HA 0.473 4.791 4.320 -0.003 0.000 0.272 42 K C -1.632 174.865 176.600 -0.171 0.000 1.048 42 K CA -0.286 55.955 56.287 -0.077 0.000 0.898 42 K CB 0.253 32.733 32.500 -0.033 0.000 1.128 42 K HN 0.499 nan 8.250 nan 0.000 0.460 43 F N 5.938 125.888 119.950 0.000 0.000 2.375 43 F HA 0.332 4.857 4.527 -0.003 0.000 0.362 43 F C 0.220 176.041 175.800 0.035 0.000 1.129 43 F CA -0.559 57.447 58.000 0.010 0.000 1.154 43 F CB 0.545 39.554 39.000 0.014 0.000 1.205 43 F HN 0.270 nan 8.300 nan 0.000 0.513 44 I N 3.735 124.391 120.570 0.143 0.000 2.321 44 I HA 0.214 4.383 4.170 -0.003 0.000 0.291 44 I C 0.065 176.265 176.117 0.138 0.000 0.998 44 I CA -1.070 60.311 61.300 0.135 0.000 1.227 44 I CB 1.272 39.321 38.000 0.080 0.000 1.368 44 I HN 0.338 nan 8.210 nan 0.000 0.466 45 K N 6.470 126.964 120.400 0.156 0.000 2.383 45 K HA 0.146 4.465 4.320 -0.003 0.000 0.286 45 K C -0.348 176.263 176.600 0.018 0.000 1.051 45 K CA 0.017 56.363 56.287 0.098 0.000 0.974 45 K CB 0.377 32.947 32.500 0.116 0.000 0.968 45 K HN 0.347 nan 8.250 nan 0.000 0.475 46 K N 3.189 123.599 120.400 0.017 0.000 2.295 46 K HA 0.153 4.471 4.320 -0.003 0.000 0.270 46 K C -0.006 176.551 176.600 -0.071 0.000 1.011 46 K CA -0.334 55.948 56.287 -0.008 0.000 0.953 46 K CB 0.687 33.202 32.500 0.025 0.000 0.956 46 K HN 0.438 nan 8.250 nan 0.000 0.477 47 R N 2.229 122.679 120.500 -0.083 0.000 2.491 47 R HA -0.007 4.331 4.340 -0.003 0.000 0.283 47 R C 1.435 177.701 176.300 -0.056 0.000 1.072 47 R CA 0.145 56.184 56.100 -0.101 0.000 1.048 47 R CB 0.546 30.794 30.300 -0.086 0.000 0.983 47 R HN 0.744 nan 8.270 nan 0.000 0.450 48 R N 0.283 120.749 120.500 -0.057 0.000 2.200 48 R HA 0.005 4.343 4.340 -0.003 0.000 0.208 48 R C 0.218 176.503 176.300 -0.025 0.000 1.033 48 R CA 0.837 56.918 56.100 -0.032 0.000 1.000 48 R CB 0.197 30.480 30.300 -0.028 0.000 0.906 48 R HN 0.630 nan 8.270 nan 0.000 0.462 49 T N -2.241 112.294 114.554 -0.031 0.000 2.843 49 T HA 0.282 4.630 4.350 -0.003 0.000 0.302 49 T C 0.203 174.888 174.700 -0.026 0.000 1.232 49 T CA -1.087 60.998 62.100 -0.024 0.000 1.009 49 T CB 2.338 71.193 68.868 -0.021 0.000 1.254 49 T HN 0.147 nan 8.240 nan 0.000 0.504 50 K N 0.469 120.857 120.400 -0.020 0.000 2.288 50 K HA 0.014 4.333 4.320 -0.003 0.000 0.201 50 K C 1.839 178.427 176.600 -0.019 0.000 1.048 50 K CA 1.323 57.599 56.287 -0.018 0.000 0.956 50 K CB -0.227 32.265 32.500 -0.014 0.000 0.746 50 K HN 0.563 nan 8.250 nan 0.000 0.461 51 S N 0.294 115.982 115.700 -0.020 0.000 2.535 51 S HA 0.042 4.510 4.470 -0.003 0.000 0.214 51 S C 0.803 175.390 174.600 -0.022 0.000 0.980 51 S CA -0.578 57.611 58.200 -0.018 0.000 0.907 51 S CB 0.190 63.380 63.200 -0.016 0.000 0.790 51 S HN 0.197 nan 8.310 nan 0.000 0.510 52 S N 1.321 117.002 115.700 -0.030 0.000 2.560 52 S HA 0.239 4.708 4.470 -0.003 0.000 0.284 52 S C 1.033 175.606 174.600 -0.046 0.000 1.327 52 S CA -0.477 57.698 58.200 -0.041 0.000 1.055 52 S CB 0.462 63.626 63.200 -0.060 0.000 0.868 52 S HN 0.534 nan 8.310 nan 0.000 0.506 53 R N 2.180 122.660 120.500 -0.032 0.000 2.290 53 R HA 0.190 4.528 4.340 -0.003 0.000 0.197 53 R C 0.507 176.777 176.300 -0.050 0.000 0.913 53 R CA 0.149 56.244 56.100 -0.008 0.000 1.040 53 R CB 0.244 30.564 30.300 0.035 0.000 0.992 53 R HN 0.476 nan 8.270 nan 0.000 0.500 54 R N 0.785 121.199 120.500 -0.142 0.000 2.459 54 R HA 0.352 4.690 4.340 -0.003 0.000 0.281 54 R C 0.273 176.142 176.300 -0.719 0.000 1.050 54 R CA 0.429 56.291 56.100 -0.397 0.000 1.055 54 R CB 1.300 31.503 30.300 -0.161 0.000 1.045 54 R HN 0.228 nan 8.270 nan 0.000 0.495 55 G N 0.468 108.290 108.800 -1.630 0.000 2.796 55 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.571 55 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.571 55 G C -0.997 173.551 174.900 -0.586 0.000 1.370 55 G CA -0.858 43.646 45.100 -0.993 0.000 0.856 55 G HN 0.445 nan 8.290 nan 0.000 0.538 56 V N 0.967 120.758 119.914 -0.205 0.000 2.435 56 V HA 0.647 4.765 4.120 -0.003 0.000 0.290 56 V C 1.141 177.226 176.094 -0.016 0.000 1.030 56 V CA 0.090 62.376 62.300 -0.022 0.000 0.881 56 V CB 1.327 33.198 31.823 0.079 0.000 0.983 56 V HN 1.739 nan 8.190 nan 0.000 0.445 57 S N 4.216 119.918 115.700 0.005 0.000 2.568 57 S HA 0.138 4.606 4.470 -0.003 0.000 0.282 57 S C 1.098 175.717 174.600 0.032 0.000 1.338 57 S CA -0.212 57.995 58.200 0.010 0.000 1.045 57 S CB 0.964 64.175 63.200 0.019 0.000 0.873 57 S HN 0.685 nan 8.310 nan 0.000 0.516 58 R N 1.551 122.068 120.500 0.029 0.000 2.103 58 R HA -0.167 4.171 4.340 -0.003 0.000 0.242 58 R C 2.183 178.513 176.300 0.049 0.000 1.142 58 R CA 2.315 58.442 56.100 0.045 0.000 0.960 58 R CB -1.124 29.187 30.300 0.019 0.000 0.858 58 R HN 0.963 nan 8.270 nan 0.000 0.439 59 E N -0.249 119.970 120.200 0.033 0.000 2.070 59 E HA -0.224 4.124 4.350 -0.003 0.000 0.197 59 E C 1.063 177.687 176.600 0.039 0.000 1.004 59 E CA 1.877 58.297 56.400 0.032 0.000 0.805 59 E CB -0.135 29.584 29.700 0.031 0.000 0.744 59 E HN 0.374 nan 8.360 nan 0.000 0.451 60 D N 0.334 120.762 120.400 0.046 0.000 2.117 60 D HA -0.127 4.511 4.640 -0.003 0.000 0.198 60 D C 2.098 178.428 176.300 0.050 0.000 0.982 60 D CA 0.906 54.933 54.000 0.046 0.000 0.828 60 D CB -0.235 40.606 40.800 0.068 0.000 0.967 60 D HN 0.324 nan 8.370 nan 0.000 0.464 61 I N 1.040 121.652 120.570 0.071 0.000 2.226 61 I HA -0.232 3.936 4.170 -0.003 0.000 0.245 61 I C 2.218 178.397 176.117 0.104 0.000 1.100 61 I CA 1.154 62.504 61.300 0.084 0.000 1.374 61 I CB -0.253 37.816 38.000 0.114 0.000 1.057 61 I HN -0.019 nan 8.210 nan 0.000 0.413 62 E N 0.395 120.677 120.200 0.137 0.000 2.110 62 E HA -0.243 4.106 4.350 -0.003 0.000 0.193 62 E C 2.286 178.931 176.600 0.076 0.000 0.988 62 E CA 0.786 57.282 56.400 0.160 0.000 0.804 62 E CB -0.104 29.661 29.700 0.107 0.000 0.745 62 E HN 0.344 nan 8.360 nan 0.000 0.458 63 R N 1.208 121.725 120.500 0.028 0.000 2.081 63 R HA -0.193 4.145 4.340 -0.003 0.000 0.235 63 R C 2.268 178.558 176.300 -0.016 0.000 1.131 63 R CA 1.718 57.805 56.100 -0.021 0.000 0.960 63 R CB -0.047 30.198 30.300 -0.092 0.000 0.856 63 R HN 0.149 nan 8.270 nan 0.000 0.436 64 E N -0.171 120.031 120.200 0.003 0.000 2.051 64 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 64 E C 1.873 178.466 176.600 -0.011 0.000 0.991 64 E CA 1.568 57.981 56.400 0.023 0.000 0.799 64 E CB 0.056 29.783 29.700 0.045 0.000 0.748 64 E HN 0.198 nan 8.360 nan 0.000 0.449 65 V N 0.716 120.619 119.914 -0.017 0.000 2.287 65 V HA -0.272 3.846 4.120 -0.003 0.000 0.248 65 V C 2.528 178.605 176.094 -0.029 0.000 1.053 65 V CA 1.968 64.239 62.300 -0.049 0.000 1.027 65 V CB -0.688 31.105 31.823 -0.049 0.000 0.646 65 V HN 0.334 nan 8.190 nan 0.000 0.447 66 S N -0.663 115.039 115.700 0.004 0.000 2.368 66 S HA -0.142 4.326 4.470 -0.003 0.000 0.225 66 S C 1.898 176.478 174.600 -0.033 0.000 1.030 66 S CA 1.682 59.879 58.200 -0.004 0.000 0.999 66 S CB -0.339 62.865 63.200 0.006 0.000 0.844 66 S HN 0.505 nan 8.310 nan 0.000 0.459 67 I N 1.141 121.687 120.570 -0.041 0.000 2.179 67 I HA -0.179 3.989 4.170 -0.003 0.000 0.242 67 I C 2.209 178.235 176.117 -0.152 0.000 1.088 67 I CA 1.103 62.365 61.300 -0.064 0.000 1.357 67 I CB -0.342 37.653 38.000 -0.008 0.000 1.051 67 I HN 0.298 nan 8.210 nan 0.000 0.409 68 L N 0.407 121.511 121.223 -0.198 0.000 2.079 68 L HA -0.252 4.086 4.340 -0.003 0.000 0.210 68 L C 2.523 179.304 176.870 -0.149 0.000 1.081 68 L CA 1.551 56.237 54.840 -0.256 0.000 0.752 68 L CB -0.577 41.357 42.059 -0.209 0.000 0.896 68 L HN 0.195 nan 8.230 nan 0.000 0.433 69 K N -0.256 120.087 120.400 -0.096 0.000 2.147 69 K HA -0.230 4.088 4.320 -0.003 0.000 0.205 69 K C 2.039 178.616 176.600 -0.039 0.000 1.049 69 K CA 1.330 57.580 56.287 -0.061 0.000 0.936 69 K CB -0.073 32.400 32.500 -0.044 0.000 0.722 69 K HN 0.308 nan 8.250 nan 0.000 0.446 70 E N 1.161 121.339 120.200 -0.037 0.000 2.150 70 E HA -0.091 4.257 4.350 -0.003 0.000 0.193 70 E C 0.494 177.122 176.600 0.048 0.000 0.985 70 E CA 0.354 56.749 56.400 -0.008 0.000 0.814 70 E CB 0.103 29.790 29.700 -0.022 0.000 0.752 70 E HN 0.310 nan 8.360 nan 0.000 0.466 71 I N -0.000 120.596 120.570 0.044 0.000 2.396 71 I HA 0.362 4.530 4.170 -0.003 0.000 0.292 71 I C -0.649 175.522 176.117 0.089 0.000 0.999 71 I CA -0.746 60.667 61.300 0.188 0.000 1.310 71 I CB 1.380 39.450 38.000 0.115 0.000 1.404 71 I HN -0.152 nan 8.210 nan 0.000 0.496 72 Q N 6.046 125.900 119.800 0.090 0.000 2.444 72 Q HA 0.443 4.781 4.340 -0.003 0.000 0.251 72 Q C -1.742 174.078 176.000 -0.299 0.000 0.939 72 Q CA -0.348 55.415 55.803 -0.067 0.000 0.740 72 Q CB 0.718 29.457 28.738 0.002 0.000 1.308 72 Q HN 0.854 nan 8.270 nan 0.000 0.461 73 H N 3.833 122.641 119.070 -0.436 0.000 3.085 73 H HA 0.290 4.845 4.556 -0.002 0.000 0.356 73 H C -2.397 172.788 175.328 -0.238 0.000 1.178 73 H CA -1.678 54.063 56.048 -0.513 0.000 1.214 73 H CB 2.268 31.468 29.762 -0.937 0.000 1.881 73 H HN 0.403 nan 8.280 nan 0.000 0.538 74 P HA -0.025 nan 4.420 nan 0.000 0.222 74 P C 0.180 177.469 177.300 -0.017 0.000 1.147 74 P CA 1.226 64.201 63.100 -0.208 0.000 0.790 74 P CB 0.280 31.821 31.700 -0.265 0.000 0.780 75 N N -1.393 117.431 118.700 0.206 0.000 2.268 75 N HA 0.131 4.869 4.740 -0.003 0.000 0.204 75 N C -0.649 174.966 175.510 0.175 0.000 1.124 75 N CA -0.129 53.047 53.050 0.210 0.000 0.838 75 N CB 0.457 39.092 38.487 0.246 0.000 0.994 75 N HN -0.057 nan 8.380 nan 0.000 0.489 76 V N 1.070 121.078 119.914 0.156 0.000 2.735 76 V HA 0.307 4.425 4.120 -0.003 0.000 0.310 76 V C -0.101 176.045 176.094 0.087 0.000 1.061 76 V CA -1.159 61.233 62.300 0.153 0.000 0.913 76 V CB 2.289 34.197 31.823 0.142 0.000 1.005 76 V HN 0.013 nan 8.190 nan 0.000 0.428 77 I N 4.122 124.766 120.570 0.123 0.000 2.710 77 I HA 0.244 4.412 4.170 -0.003 0.000 0.286 77 I C 0.871 176.985 176.117 -0.004 0.000 1.181 77 I CA 1.073 62.416 61.300 0.072 0.000 1.430 77 I CB 1.151 39.225 38.000 0.122 0.000 1.367 77 I HN 0.948 nan 8.210 nan 0.000 0.577 78 T N 5.865 120.426 114.554 0.012 0.000 2.902 78 T HA 0.552 4.900 4.350 -0.003 0.000 0.283 78 T C -0.531 174.179 174.700 0.017 0.000 1.009 78 T CA -0.921 61.178 62.100 -0.001 0.000 1.051 78 T CB 1.397 70.281 68.868 0.028 0.000 0.999 78 T HN 0.517 nan 8.240 nan 0.000 0.474 79 L N 1.952 123.166 121.223 -0.015 0.000 2.282 79 L HA 0.465 4.803 4.340 -0.003 0.000 0.288 79 L C 0.737 177.611 176.870 0.007 0.000 1.033 79 L CA -0.258 54.566 54.840 -0.027 0.000 0.807 79 L CB 1.076 43.081 42.059 -0.089 0.000 1.209 79 L HN 0.947 nan 8.230 nan 0.000 0.423 80 H N 3.329 122.334 119.070 -0.109 0.000 2.344 80 H HA 0.395 4.949 4.556 -0.003 0.000 0.307 80 H C -0.252 174.981 175.328 -0.159 0.000 1.057 80 H CA 1.211 57.171 56.048 -0.147 0.000 1.373 80 H CB 0.643 30.194 29.762 -0.351 0.000 1.421 80 H HN 0.715 nan 8.280 nan 0.000 0.532 81 E N -0.818 119.236 120.200 -0.243 0.000 2.423 81 E HA 0.413 4.761 4.350 -0.003 0.000 0.280 81 E C -1.664 174.792 176.600 -0.240 0.000 1.030 81 E CA -0.808 55.421 56.400 -0.284 0.000 0.812 81 E CB 3.082 32.662 29.700 -0.200 0.000 1.313 81 E HN -0.067 nan 8.360 nan 0.000 0.456 82 V N 1.722 121.447 119.914 -0.314 0.000 2.638 82 V HA 0.464 4.582 4.120 -0.003 0.000 0.306 82 V C -1.404 174.474 176.094 -0.360 0.000 1.052 82 V CA -0.779 61.296 62.300 -0.376 0.000 0.885 82 V CB 1.045 32.438 31.823 -0.716 0.000 0.999 82 V HN 0.565 nan 8.190 nan 0.000 0.424 83 Y N 2.200 122.366 120.300 -0.225 0.000 2.587 83 Y HA 0.771 5.318 4.550 -0.004 0.000 0.337 83 Y C 0.318 176.201 175.900 -0.029 0.000 1.065 83 Y CA -0.811 57.240 58.100 -0.082 0.000 1.126 83 Y CB 2.141 40.549 38.460 -0.086 0.000 1.279 83 Y HN 0.799 nan 8.280 nan 0.000 0.489 84 E N 0.237 120.576 120.200 0.232 0.000 2.412 84 E HA 0.569 4.917 4.350 -0.003 0.000 0.279 84 E C -1.792 174.912 176.600 0.173 0.000 0.984 84 E CA -1.086 55.431 56.400 0.195 0.000 0.788 84 E CB 2.284 32.141 29.700 0.262 0.000 1.277 84 E HN 0.622 nan 8.360 nan 0.000 0.455 85 N N 0.356 119.143 118.700 0.144 0.000 3.479 85 N HA 0.312 5.050 4.740 -0.003 0.000 0.336 85 N C 0.191 175.757 175.510 0.094 0.000 1.623 85 N CA -0.830 52.291 53.050 0.118 0.000 0.759 85 N CB 0.119 38.679 38.487 0.122 0.000 2.016 85 N HN 0.276 nan 8.380 nan 0.000 0.637 86 K N -0.516 119.929 120.400 0.075 0.000 2.097 86 K HA -0.040 4.279 4.320 -0.003 0.000 0.206 86 K C 1.384 178.017 176.600 0.055 0.000 1.049 86 K CA 2.233 58.554 56.287 0.056 0.000 0.933 86 K CB -0.790 31.737 32.500 0.044 0.000 0.717 86 K HN 0.878 nan 8.250 nan 0.000 0.442 87 T N -2.360 112.235 114.554 0.068 0.000 3.023 87 T HA 0.112 4.460 4.350 -0.003 0.000 0.249 87 T C 0.415 175.165 174.700 0.083 0.000 1.050 87 T CA -0.147 61.991 62.100 0.063 0.000 1.088 87 T CB 0.518 69.423 68.868 0.061 0.000 0.946 87 T HN -0.137 nan 8.240 nan 0.000 0.480 88 D N 0.686 121.154 120.400 0.113 0.000 2.671 88 D HA 0.558 5.197 4.640 -0.003 0.000 0.232 88 D C -1.232 175.139 176.300 0.118 0.000 1.114 88 D CA -0.434 53.649 54.000 0.138 0.000 0.858 88 D CB 3.156 44.093 40.800 0.229 0.000 1.544 88 D HN 0.016 nan 8.370 nan 0.000 0.471 89 V N 1.923 121.888 119.914 0.085 0.000 2.472 89 V HA 0.433 4.551 4.120 -0.003 0.000 0.290 89 V C -0.052 175.995 176.094 -0.079 0.000 1.037 89 V CA -0.605 61.710 62.300 0.024 0.000 0.908 89 V CB 1.441 33.273 31.823 0.014 0.000 0.985 89 V HN 0.344 nan 8.190 nan 0.000 0.454 90 I N 5.590 126.060 120.570 -0.167 0.000 2.382 90 I HA 0.378 4.546 4.170 -0.003 0.000 0.285 90 I C -0.292 175.626 176.117 -0.331 0.000 1.007 90 I CA 0.006 61.091 61.300 -0.359 0.000 1.142 90 I CB 1.331 39.033 38.000 -0.497 0.000 1.289 90 I HN 0.335 nan 8.210 nan 0.000 0.453 91 L N 6.147 127.175 121.223 -0.324 0.000 2.290 91 L HA 0.439 4.777 4.340 -0.003 0.000 0.284 91 L C -0.297 176.412 176.870 -0.268 0.000 1.078 91 L CA -0.585 54.092 54.840 -0.271 0.000 0.815 91 L CB 0.685 42.627 42.059 -0.196 0.000 1.162 91 L HN 0.390 nan 8.230 nan 0.000 0.435 92 I N 5.607 126.029 120.570 -0.245 0.000 2.291 92 I HA 0.334 4.502 4.170 -0.003 0.000 0.290 92 I C 0.159 176.204 176.117 -0.120 0.000 1.050 92 I CA -0.039 61.104 61.300 -0.262 0.000 1.245 92 I CB 0.730 38.510 38.000 -0.366 0.000 1.405 92 I HN 0.489 nan 8.210 nan 0.000 0.478 93 L N 4.425 125.630 121.223 -0.030 0.000 2.313 93 L HA 0.452 4.790 4.340 -0.003 0.000 0.268 93 L C 0.746 177.740 176.870 0.207 0.000 1.010 93 L CA -0.947 53.931 54.840 0.063 0.000 0.814 93 L CB 1.399 43.478 42.059 0.033 0.000 1.304 93 L HN 0.514 nan 8.230 nan 0.000 0.441 94 E N 1.244 121.555 120.200 0.186 0.000 2.502 94 E HA -0.033 4.315 4.350 -0.003 0.000 0.261 94 E C -0.775 175.879 176.600 0.089 0.000 0.974 94 E CA -0.570 55.926 56.400 0.159 0.000 0.936 94 E CB 0.809 30.561 29.700 0.086 0.000 0.926 94 E HN 0.332 nan 8.360 nan 0.000 0.459 95 L N 6.244 127.480 121.223 0.022 0.000 2.385 95 L HA 0.143 4.482 4.340 -0.003 0.000 0.281 95 L C -1.156 175.709 176.870 -0.008 0.000 1.106 95 L CA 0.043 54.881 54.840 -0.003 0.000 0.856 95 L CB 0.768 42.789 42.059 -0.062 0.000 1.186 95 L HN 0.331 nan 8.230 nan 0.000 0.453 96 V N 6.537 126.457 119.914 0.010 0.000 2.313 96 V HA 0.504 4.623 4.120 -0.003 0.000 0.278 96 V C 0.897 176.991 176.094 0.000 0.000 1.017 96 V CA 0.173 62.475 62.300 0.002 0.000 0.823 96 V CB 0.651 32.483 31.823 0.014 0.000 1.010 96 V HN 0.925 nan 8.190 nan 0.000 0.443 97 A N 3.372 126.186 122.820 -0.009 0.000 2.390 97 A HA 0.412 4.730 4.320 -0.003 0.000 0.232 97 A C 1.871 179.454 177.584 -0.002 0.000 1.233 97 A CA 0.672 52.707 52.037 -0.003 0.000 0.907 97 A CB 0.240 19.235 19.000 -0.008 0.000 0.967 97 A HN 0.845 nan 8.150 nan 0.000 0.512 98 G N -0.542 108.249 108.800 -0.016 0.000 2.985 98 G HA2 0.445 4.403 3.960 -0.003 0.000 0.209 98 G HA3 0.445 4.403 3.960 -0.003 0.000 0.209 98 G C 0.945 175.842 174.900 -0.004 0.000 1.165 98 G CA 0.595 45.683 45.100 -0.020 0.000 0.776 98 G HN 1.485 nan 8.290 nan 0.000 0.541 99 G N 0.077 108.877 108.800 0.000 0.000 2.782 99 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.228 99 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.228 99 G C -0.317 174.576 174.900 -0.010 0.000 1.372 99 G CA -0.460 44.645 45.100 0.009 0.000 0.862 99 G HN 0.479 nan 8.290 nan 0.000 0.547 100 E N -0.282 119.915 120.200 -0.006 0.000 2.373 100 E HA 0.330 4.678 4.350 -0.003 0.000 0.267 100 E C 1.530 178.129 176.600 -0.002 0.000 1.032 100 E CA -0.262 56.117 56.400 -0.034 0.000 0.889 100 E CB 1.318 30.989 29.700 -0.049 0.000 0.984 100 E HN 0.608 nan 8.360 nan 0.000 0.425 101 L N 3.226 124.423 121.223 -0.044 0.000 2.013 101 L HA -0.215 4.123 4.340 -0.003 0.000 0.212 101 L C 1.525 178.518 176.870 0.206 0.000 1.073 101 L CA 1.894 56.723 54.840 -0.019 0.000 0.753 101 L CB -0.284 41.738 42.059 -0.061 0.000 0.890 101 L HN 0.568 nan 8.230 nan 0.000 0.432 102 F N 0.143 120.055 119.950 -0.065 0.000 2.293 102 F HA -0.112 4.413 4.527 -0.004 0.000 0.300 102 F C 2.296 178.090 175.800 -0.010 0.000 1.086 102 F CA 0.873 58.855 58.000 -0.032 0.000 1.375 102 F CB -1.155 37.837 39.000 -0.014 0.000 1.045 102 F HN 0.218 nan 8.300 nan 0.000 0.516 103 D N -0.353 120.162 120.400 0.193 0.000 2.144 103 D HA -0.166 4.472 4.640 -0.003 0.000 0.199 103 D C 1.082 177.445 176.300 0.105 0.000 0.984 103 D CA 0.720 54.789 54.000 0.115 0.000 0.834 103 D CB -0.509 40.347 40.800 0.093 0.000 0.955 103 D HN 0.164 nan 8.370 nan 0.000 0.465 113 E N 0.252 120.492 120.200 0.068 0.000 2.110 113 E HA -0.155 4.194 4.350 -0.003 0.000 0.193 113 E C 1.822 178.429 176.600 0.012 0.000 0.988 113 E CA 1.401 57.880 56.400 0.132 0.000 0.804 113 E CB 0.022 29.870 29.700 0.246 0.000 0.745 113 E HN 0.786 nan 8.360 nan 0.000 0.458 114 E N 1.216 121.398 120.200 -0.029 0.000 2.058 114 E HA -0.258 4.090 4.350 -0.003 0.000 0.194 114 E C 1.753 178.283 176.600 -0.117 0.000 0.997 114 E CA 1.316 57.656 56.400 -0.099 0.000 0.801 114 E CB 0.074 29.729 29.700 -0.076 0.000 0.746 114 E HN 0.254 nan 8.360 nan 0.000 0.450 115 E N 0.187 120.356 120.200 -0.051 0.000 2.077 115 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 115 E C 2.043 178.679 176.600 0.059 0.000 0.989 115 E CA 1.055 57.445 56.400 -0.017 0.000 0.800 115 E CB -0.165 29.596 29.700 0.101 0.000 0.746 115 E HN 0.394 nan 8.360 nan 0.000 0.452 116 A N 1.127 123.998 122.820 0.084 0.000 1.873 116 A HA -0.194 4.124 4.320 -0.003 0.000 0.215 116 A C 2.488 180.084 177.584 0.019 0.000 1.186 116 A CA 2.179 54.299 52.037 0.138 0.000 0.616 116 A CB -1.159 17.931 19.000 0.149 0.000 0.823 116 A HN 0.413 nan 8.150 nan 0.000 0.442 117 T N -2.502 111.935 114.554 -0.196 0.000 2.867 117 T HA -0.120 4.228 4.350 -0.003 0.000 0.268 117 T C 1.571 176.096 174.700 -0.293 0.000 1.057 117 T CA 1.412 63.255 62.100 -0.429 0.000 1.136 117 T CB -0.290 68.127 68.868 -0.750 0.000 0.874 117 T HN 0.372 nan 8.240 nan 0.000 0.466 118 E N 0.988 121.018 120.200 -0.283 0.000 2.058 118 E HA -0.033 4.315 4.350 -0.003 0.000 0.194 118 E C 1.808 178.214 176.600 -0.322 0.000 0.997 118 E CA 1.159 57.345 56.400 -0.356 0.000 0.801 118 E CB -0.533 28.863 29.700 -0.508 0.000 0.746 118 E HN 0.704 nan 8.360 nan 0.000 0.450 119 F N 0.190 120.113 119.950 -0.045 0.000 2.128 119 F HA -0.124 4.401 4.527 -0.004 0.000 0.295 119 F C 2.388 178.185 175.800 -0.005 0.000 1.100 119 F CA 0.193 58.188 58.000 -0.009 0.000 1.260 119 F CB -0.368 38.655 39.000 0.040 0.000 1.009 119 F HN 0.031 nan 8.300 nan 0.000 0.476 120 L N 0.955 122.270 121.223 0.154 0.000 2.043 120 L HA -0.240 4.098 4.340 -0.003 0.000 0.212 120 L C 2.109 178.995 176.870 0.026 0.000 1.075 120 L CA 1.893 56.784 54.840 0.085 0.000 0.752 120 L CB -0.690 41.375 42.059 0.009 0.000 0.891 120 L HN 0.006 nan 8.230 nan 0.000 0.432 121 K N -1.096 119.270 120.400 -0.057 0.000 2.097 121 K HA -0.200 4.119 4.320 -0.003 0.000 0.206 121 K C 2.060 178.666 176.600 0.009 0.000 1.049 121 K CA 1.764 58.018 56.287 -0.056 0.000 0.933 121 K CB -0.158 32.271 32.500 -0.117 0.000 0.717 121 K HN 0.552 nan 8.250 nan 0.000 0.442 122 Q N 0.396 120.216 119.800 0.034 0.000 2.123 122 Q HA -0.069 4.269 4.340 -0.003 0.000 0.199 122 Q C 2.145 178.200 176.000 0.091 0.000 0.966 122 Q CA 1.015 56.863 55.803 0.074 0.000 0.845 122 Q CB -0.071 28.721 28.738 0.090 0.000 0.907 122 Q HN 0.333 nan 8.270 nan 0.000 0.439 123 I N 0.867 121.490 120.570 0.087 0.000 2.163 123 I HA -0.310 3.858 4.170 -0.003 0.000 0.243 123 I C 2.217 178.363 176.117 0.049 0.000 1.085 123 I CA 1.212 62.549 61.300 0.062 0.000 1.347 123 I CB -0.362 37.680 38.000 0.071 0.000 1.044 123 I HN 0.209 nan 8.210 nan 0.000 0.408 124 L N 0.476 121.741 121.223 0.070 0.000 2.042 124 L HA -0.235 4.104 4.340 -0.003 0.000 0.210 124 L C 2.345 179.265 176.870 0.082 0.000 1.076 124 L CA 1.324 56.209 54.840 0.076 0.000 0.749 124 L CB -0.889 41.227 42.059 0.096 0.000 0.893 124 L HN 0.349 nan 8.230 nan 0.000 0.432 125 N N 0.521 119.276 118.700 0.091 0.000 2.120 125 N HA -0.131 4.607 4.740 -0.003 0.000 0.188 125 N C 1.866 177.397 175.510 0.035 0.000 1.024 125 N CA 1.582 54.721 53.050 0.148 0.000 0.852 125 N CB -0.646 37.965 38.487 0.206 0.000 1.003 125 N HN 0.358 nan 8.380 nan 0.000 0.424 126 G N 0.620 109.404 108.800 -0.026 0.000 2.402 126 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.216 126 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.216 126 G C 1.674 176.517 174.900 -0.094 0.000 1.162 126 G CA 0.659 45.647 45.100 -0.187 0.000 0.777 126 G HN 0.203 nan 8.290 nan 0.000 0.539 127 V N -0.074 119.800 119.914 -0.067 0.000 2.515 127 V HA -0.150 3.969 4.120 -0.003 0.000 0.250 127 V C 2.261 178.240 176.094 -0.193 0.000 1.058 127 V CA 1.521 63.708 62.300 -0.188 0.000 1.064 127 V CB -0.657 31.006 31.823 -0.267 0.000 0.675 127 V HN 0.482 nan 8.190 nan 0.000 0.461 128 Y N 0.266 120.482 120.300 -0.141 0.000 2.165 128 Y HA -0.336 4.212 4.550 -0.004 0.000 0.286 128 Y C 2.431 178.329 175.900 -0.004 0.000 1.155 128 Y CA 1.931 60.003 58.100 -0.046 0.000 1.164 128 Y CB -0.637 37.830 38.460 0.012 0.000 0.978 128 Y HN 0.374 nan 8.280 nan 0.000 0.513 129 Y N 0.140 120.295 120.300 -0.242 0.000 2.128 129 Y HA -0.279 4.270 4.550 -0.002 0.000 0.284 129 Y C 2.182 177.969 175.900 -0.189 0.000 1.154 129 Y CA 2.174 60.096 58.100 -0.296 0.000 1.149 129 Y CB -0.596 37.614 38.460 -0.416 0.000 0.976 129 Y HN 0.156 nan 8.280 nan 0.000 0.505 130 L N -0.790 120.422 121.223 -0.017 0.000 1.989 130 L HA -0.306 4.032 4.340 -0.003 0.000 0.211 130 L C 2.483 179.374 176.870 0.034 0.000 1.071 130 L CA 1.992 56.854 54.840 0.037 0.000 0.749 130 L CB -0.920 41.245 42.059 0.176 0.000 0.890 130 L HN 0.389 nan 8.230 nan 0.000 0.431 131 H N -1.228 117.773 119.070 -0.115 0.000 2.423 131 H HA -0.102 4.453 4.556 -0.003 0.000 0.297 131 H C 2.512 177.729 175.328 -0.185 0.000 1.075 131 H CA 0.841 56.821 56.048 -0.114 0.000 1.342 131 H CB 0.243 29.977 29.762 -0.045 0.000 1.395 131 H HN 0.291 nan 8.280 nan 0.000 0.530 132 S N 0.628 116.211 115.700 -0.195 0.000 2.400 132 S HA -0.090 4.378 4.470 -0.003 0.000 0.232 132 S C 1.824 176.272 174.600 -0.253 0.000 1.025 132 S CA 0.768 58.782 58.200 -0.310 0.000 0.993 132 S CB -0.044 62.829 63.200 -0.544 0.000 0.808 132 S HN 0.317 nan 8.310 nan 0.000 0.478 133 L N 1.154 122.216 121.223 -0.269 0.000 2.611 133 L HA 0.173 4.511 4.340 -0.003 0.000 0.229 133 L C 0.216 177.008 176.870 -0.130 0.000 1.137 133 L CA 0.013 54.721 54.840 -0.219 0.000 0.901 133 L CB -0.192 41.699 42.059 -0.280 0.000 1.098 133 L HN 0.157 nan 8.230 nan 0.000 0.456 134 Q N 0.053 119.788 119.800 -0.109 0.000 2.481 134 Q HA -0.186 4.152 4.340 -0.003 0.000 0.272 134 Q C -0.259 175.697 176.000 -0.072 0.000 1.157 134 Q CA 1.047 56.792 55.803 -0.095 0.000 0.935 134 Q CB -2.017 26.666 28.738 -0.092 0.000 1.338 134 Q HN 0.501 nan 8.270 nan 0.000 0.494 135 I N 0.571 121.120 120.570 -0.035 0.000 2.312 135 I HA 0.456 4.624 4.170 -0.003 0.000 0.290 135 I C 0.614 176.731 176.117 -0.000 0.000 1.008 135 I CA -0.425 60.880 61.300 0.008 0.000 1.226 135 I CB 1.546 39.593 38.000 0.077 0.000 1.371 135 I HN 0.154 nan 8.210 nan 0.000 0.468 136 A N 5.415 128.111 122.820 -0.207 0.000 2.301 136 A HA 0.235 4.553 4.320 -0.003 0.000 0.298 136 A C 0.859 178.209 177.584 -0.390 0.000 1.185 136 A CA -0.347 51.402 52.037 -0.479 0.000 0.830 136 A CB 0.283 18.501 19.000 -1.302 0.000 1.112 136 A HN 0.870 nan 8.150 nan 0.000 0.508 137 H N 2.256 121.167 119.070 -0.265 0.000 2.363 137 H HA -0.107 4.447 4.556 -0.003 0.000 0.301 137 H C 0.123 175.414 175.328 -0.061 0.000 1.074 137 H CA 2.194 58.118 56.048 -0.206 0.000 1.354 137 H CB -0.041 29.570 29.762 -0.252 0.000 1.397 137 H HN 0.805 nan 8.280 nan 0.000 0.516 138 F N -0.368 119.681 119.950 0.164 0.000 2.825 138 F HA -0.228 4.298 4.527 -0.003 0.000 0.358 138 F C 0.496 176.363 175.800 0.111 0.000 0.639 138 F CA 1.348 59.405 58.000 0.094 0.000 1.153 138 F CB -1.676 37.351 39.000 0.046 0.000 1.610 138 F HN 0.325 nan 8.300 nan 0.000 0.305 139 D N 0.497 121.155 120.400 0.429 0.000 2.865 139 D HA 0.316 4.955 4.640 -0.003 0.000 0.347 139 D C -0.124 176.303 176.300 0.212 0.000 1.498 139 D CA 0.026 54.199 54.000 0.288 0.000 0.787 139 D CB 0.044 40.939 40.800 0.157 0.000 1.190 139 D HN 0.104 nan 8.370 nan 0.000 0.445 140 L N 1.836 123.114 121.223 0.093 0.000 2.360 140 L HA 0.335 4.673 4.340 -0.003 0.000 0.276 140 L C 0.428 177.178 176.870 -0.200 0.000 1.121 140 L CA 0.323 55.053 54.840 -0.184 0.000 0.845 140 L CB 0.411 42.364 42.059 -0.177 0.000 1.143 140 L HN 0.064 nan 8.230 nan 0.000 0.452 141 K N 2.089 122.253 120.400 -0.393 0.000 2.660 141 K HA 0.356 4.675 4.320 -0.003 0.000 0.285 141 K C -2.863 173.328 176.600 -0.681 0.000 0.997 141 K CA -1.450 54.355 56.287 -0.804 0.000 0.861 141 K CB 1.232 33.063 32.500 -1.115 0.000 1.469 141 K HN -0.106 nan 8.250 nan 0.000 0.395 142 P HA -0.219 nan 4.420 nan 0.000 0.217 142 P C 0.379 177.344 177.300 -0.559 0.000 1.151 142 P CA 1.487 64.035 63.100 -0.919 0.000 0.849 142 P CB 0.130 31.046 31.700 -1.307 0.000 0.787 143 E N -1.334 118.617 120.200 -0.415 0.000 2.338 143 E HA -0.097 4.251 4.350 -0.003 0.000 0.197 143 E C 0.838 177.329 176.600 -0.181 0.000 1.007 143 E CA 0.538 56.798 56.400 -0.233 0.000 0.849 143 E CB -0.450 29.158 29.700 -0.153 0.000 0.774 143 E HN 0.293 nan 8.360 nan 0.000 0.506 144 N N 0.333 118.900 118.700 -0.222 0.000 2.235 144 N HA 0.067 4.805 4.740 -0.003 0.000 0.209 144 N C -0.538 174.874 175.510 -0.164 0.000 1.122 144 N CA 0.270 53.229 53.050 -0.151 0.000 0.845 144 N CB 0.743 39.153 38.487 -0.128 0.000 1.004 144 N HN 0.039 nan 8.380 nan 0.000 0.499 145 I N 1.781 122.234 120.570 -0.195 0.000 2.359 145 I HA 0.330 4.498 4.170 -0.003 0.000 0.284 145 I C -0.030 176.016 176.117 -0.119 0.000 1.018 145 I CA -0.153 61.056 61.300 -0.151 0.000 1.173 145 I CB 0.603 38.496 38.000 -0.178 0.000 1.326 145 I HN -0.203 nan 8.210 nan 0.000 0.462 146 M N 6.152 125.709 119.600 -0.070 0.000 2.598 146 M HA 0.545 5.023 4.480 -0.003 0.000 0.317 146 M C -0.303 175.959 176.300 -0.064 0.000 1.201 146 M CA -0.770 54.496 55.300 -0.058 0.000 0.971 146 M CB 2.378 34.962 32.600 -0.025 0.000 1.657 146 M HN 0.257 nan 8.290 nan 0.000 0.470 147 L N 2.013 123.185 121.223 -0.084 0.000 2.295 147 L HA 0.216 4.554 4.340 -0.003 0.000 0.285 147 L C 1.221 178.050 176.870 -0.069 0.000 1.035 147 L CA -0.550 54.224 54.840 -0.110 0.000 0.806 147 L CB 1.390 43.319 42.059 -0.217 0.000 1.214 147 L HN 0.616 nan 8.230 nan 0.000 0.426 148 L N 1.899 123.090 121.223 -0.052 0.000 2.012 148 L HA -0.019 4.319 4.340 -0.003 0.000 0.210 148 L C 0.453 177.297 176.870 -0.043 0.000 1.073 148 L CA 1.971 56.788 54.840 -0.037 0.000 0.748 148 L CB -0.132 41.909 42.059 -0.031 0.000 0.891 148 L HN 0.700 nan 8.230 nan 0.000 0.431 149 D N -1.729 118.635 120.400 -0.060 0.000 2.452 149 D HA 0.134 4.773 4.640 -0.003 0.000 0.226 149 D C 0.509 176.760 176.300 -0.083 0.000 1.366 149 D CA -0.346 53.624 54.000 -0.051 0.000 0.986 149 D CB 0.879 41.657 40.800 -0.038 0.000 1.420 149 D HN 0.332 nan 8.370 nan 0.000 0.583 150 R N 2.076 122.525 120.500 -0.085 0.000 2.339 150 R HA 0.133 4.471 4.340 -0.003 0.000 0.199 150 R C 0.292 176.600 176.300 0.012 0.000 1.018 150 R CA 0.520 56.529 56.100 -0.152 0.000 1.036 150 R CB -0.110 30.180 30.300 -0.016 0.000 0.899 150 R HN 0.036 nan 8.270 nan 0.000 0.473 151 N N 0.745 119.460 118.700 0.025 0.000 2.299 151 N HA 0.018 4.756 4.740 -0.003 0.000 0.187 151 N C 0.605 176.140 175.510 0.043 0.000 1.099 151 N CA 0.541 53.629 53.050 0.062 0.000 0.867 151 N CB 0.625 39.140 38.487 0.046 0.000 0.974 151 N HN 0.227 nan 8.380 nan 0.000 0.477 156 R N 1.483 121.991 120.500 0.014 0.000 2.312 156 R HA 0.657 4.995 4.340 -0.003 0.000 0.311 156 R C 0.258 176.582 176.300 0.040 0.000 1.004 156 R CA -0.740 55.379 56.100 0.032 0.000 0.902 156 R CB 0.763 31.059 30.300 -0.006 0.000 1.073 156 R HN 0.711 nan 8.270 nan 0.000 0.457 157 I N -1.240 119.378 120.570 0.081 0.000 2.664 157 I HA 0.485 4.653 4.170 -0.003 0.000 0.308 157 I C -0.303 175.841 176.117 0.045 0.000 0.984 157 I CA -0.241 61.091 61.300 0.052 0.000 1.213 157 I CB 1.171 39.219 38.000 0.080 0.000 1.379 157 I HN 0.087 nan 8.210 nan 0.000 0.501 158 K N 5.946 126.365 120.400 0.031 0.000 2.507 158 K HA 0.513 4.831 4.320 -0.003 0.000 0.252 158 K C -1.110 175.523 176.600 0.054 0.000 0.943 158 K CA -0.421 55.898 56.287 0.054 0.000 0.808 158 K CB 2.182 34.710 32.500 0.047 0.000 1.142 158 K HN 0.682 nan 8.250 nan 0.000 0.426 159 I N 5.035 125.657 120.570 0.088 0.000 2.496 159 I HA 0.187 4.355 4.170 -0.003 0.000 0.285 159 I C 0.892 177.135 176.117 0.211 0.000 1.080 159 I CA -0.271 61.067 61.300 0.063 0.000 1.404 159 I CB 0.303 38.325 38.000 0.035 0.000 1.403 159 I HN 0.525 nan 8.210 nan 0.000 0.539 160 I N 1.872 122.526 120.570 0.140 0.000 3.436 160 I HA 0.606 4.774 4.170 -0.003 0.000 0.300 160 I C -0.441 175.813 176.117 0.229 0.000 1.131 160 I CA -0.834 60.610 61.300 0.241 0.000 1.001 160 I CB 1.537 39.613 38.000 0.127 0.000 1.305 160 I HN 0.469 nan 8.210 nan 0.000 0.494 161 D N 0.974 121.519 120.400 0.241 0.000 3.620 161 D HA -0.220 4.418 4.640 -0.003 0.000 0.237 161 D C -0.607 175.667 176.300 -0.044 0.000 1.111 161 D CA 0.656 54.739 54.000 0.137 0.000 1.070 161 D CB -0.630 40.214 40.800 0.073 0.000 0.891 161 D HN 0.554 nan 8.370 nan 0.000 0.412 162 F N 0.328 120.250 119.950 -0.047 0.000 2.701 162 F HA 0.318 4.843 4.527 -0.003 0.000 0.295 162 F C 2.254 177.985 175.800 -0.115 0.000 1.165 162 F CA 0.305 58.206 58.000 -0.164 0.000 1.399 162 F CB 0.388 39.344 39.000 -0.075 0.000 0.996 162 F HN 0.355 nan 8.300 nan 0.000 0.513 163 G N -0.191 108.621 108.800 0.020 0.000 2.470 163 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.220 163 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.220 163 G C 1.458 176.395 174.900 0.063 0.000 1.121 163 G CA 0.559 45.691 45.100 0.053 0.000 0.766 163 G HN 0.419 nan 8.290 nan 0.000 0.553 164 L N 0.151 121.396 121.223 0.036 0.000 2.693 164 L HA 0.379 4.717 4.340 -0.003 0.000 0.235 164 L C 1.539 178.607 176.870 0.330 0.000 1.127 164 L CA -0.391 54.557 54.840 0.181 0.000 0.914 164 L CB 0.182 42.349 42.059 0.181 0.000 1.193 164 L HN 0.177 nan 8.230 nan 0.000 0.502 165 A N -0.068 122.811 122.820 0.099 0.000 2.498 165 A HA 0.292 4.610 4.320 -0.003 0.000 0.239 165 A C -0.816 176.860 177.584 0.153 0.000 1.068 165 A CA 0.484 52.592 52.037 0.118 0.000 0.766 165 A CB -0.150 18.921 19.000 0.117 0.000 1.003 165 A HN 0.365 nan 8.150 nan 0.000 0.497 166 H N 0.658 119.787 119.070 0.100 0.000 2.806 166 H HA 0.364 4.918 4.556 -0.003 0.000 0.367 166 H C -0.547 174.808 175.328 0.044 0.000 1.136 166 H CA -0.766 55.360 56.048 0.130 0.000 1.178 166 H CB 1.336 31.269 29.762 0.284 0.000 1.718 166 H HN 0.539 nan 8.280 nan 0.000 0.540 167 K N 2.624 123.108 120.400 0.139 0.000 2.379 167 K HA 0.157 4.475 4.320 -0.003 0.000 0.284 167 K C -0.347 176.315 176.600 0.104 0.000 1.044 167 K CA -0.161 56.170 56.287 0.073 0.000 0.974 167 K CB 0.561 33.080 32.500 0.033 0.000 0.962 167 K HN 0.464 nan 8.250 nan 0.000 0.474 168 I N 4.192 124.787 120.570 0.042 0.000 2.361 168 I HA 0.072 4.240 4.170 -0.003 0.000 0.282 168 I C 0.541 176.648 176.117 -0.017 0.000 1.075 168 I CA -0.246 61.087 61.300 0.055 0.000 1.205 168 I CB 0.723 38.738 38.000 0.025 0.000 1.406 168 I HN 0.401 nan 8.210 nan 0.000 0.481 169 D N 3.638 124.004 120.400 -0.057 0.000 2.354 169 D HA 0.076 4.714 4.640 -0.003 0.000 0.209 169 D C 0.990 177.024 176.300 -0.442 0.000 1.015 169 D CA 0.958 54.801 54.000 -0.262 0.000 0.867 169 D CB 0.366 40.960 40.800 -0.345 0.000 0.933 169 D HN 0.383 nan 8.370 nan 0.000 0.520 170 F N -0.602 119.362 119.950 0.024 0.000 2.791 170 F HA 0.306 4.831 4.527 -0.003 0.000 0.308 170 F C 1.757 177.564 175.800 0.011 0.000 1.138 170 F CA -0.286 57.725 58.000 0.018 0.000 1.294 170 F CB 1.032 40.048 39.000 0.026 0.000 0.975 170 F HN -0.044 nan 8.300 nan 0.000 0.512 171 G N 1.470 110.337 108.800 0.112 0.000 2.328 171 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.256 171 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.256 171 G C 0.047 174.993 174.900 0.078 0.000 1.014 171 G CA 0.669 45.810 45.100 0.070 0.000 0.620 171 G HN 0.644 nan 8.290 nan 0.000 0.530 172 N N -1.300 117.475 118.700 0.126 0.000 2.710 172 N HA 0.575 5.313 4.740 -0.003 0.000 0.257 172 N C -1.537 174.067 175.510 0.157 0.000 1.327 172 N CA -0.677 52.443 53.050 0.116 0.000 0.861 172 N CB 1.701 40.218 38.487 0.050 0.000 1.532 172 N HN 0.140 nan 8.380 nan 0.000 0.499 173 E N 0.115 120.406 120.200 0.150 0.000 2.222 173 E HA 0.547 4.895 4.350 -0.003 0.000 0.267 173 E C -2.053 174.639 176.600 0.153 0.000 0.884 173 E CA -0.701 55.783 56.400 0.140 0.000 0.764 173 E CB 0.966 30.724 29.700 0.098 0.000 1.169 173 E HN 0.528 nan 8.360 nan 0.000 0.413 174 F N 5.232 125.158 119.950 -0.039 0.000 2.552 174 F HA 0.384 4.909 4.527 -0.003 0.000 0.369 174 F C -0.526 175.252 175.800 -0.037 0.000 1.112 174 F CA -0.827 57.144 58.000 -0.048 0.000 1.129 174 F CB 0.364 39.348 39.000 -0.027 0.000 1.360 174 F HN 0.620 nan 8.300 nan 0.000 0.473 175 K N 2.087 122.416 120.400 -0.118 0.000 2.850 175 K HA 0.215 4.533 4.320 -0.003 0.000 0.175 175 K C -0.211 176.334 176.600 -0.093 0.000 1.137 175 K CA -0.367 55.820 56.287 -0.167 0.000 1.125 175 K CB -0.340 32.113 32.500 -0.077 0.000 0.766 175 K HN 0.222 nan 8.250 nan 0.000 0.438 176 N N 1.269 119.947 118.700 -0.036 0.000 2.725 176 N HA -0.182 4.556 4.740 -0.003 0.000 0.249 176 N C -0.310 175.250 175.510 0.082 0.000 1.103 176 N CA 0.929 54.056 53.050 0.128 0.000 0.707 176 N CB -1.617 36.986 38.487 0.193 0.000 1.043 176 N HN 0.533 nan 8.380 nan 0.000 0.553 177 I N 0.204 120.722 120.570 -0.087 0.000 2.775 177 I HA 0.010 4.178 4.170 -0.003 0.000 0.290 177 I C 0.295 176.348 176.117 -0.106 0.000 1.203 177 I CA 0.799 62.009 61.300 -0.151 0.000 1.433 177 I CB 0.091 37.799 38.000 -0.485 0.000 1.354 177 I HN 0.007 nan 8.210 nan 0.000 0.579 178 F N 4.938 124.806 119.950 -0.137 0.000 2.839 178 F HA 0.480 5.005 4.527 -0.003 0.000 0.344 178 F C 0.304 176.065 175.800 -0.066 0.000 1.242 178 F CA -0.665 57.249 58.000 -0.143 0.000 1.091 178 F CB 1.001 39.914 39.000 -0.145 0.000 1.374 178 F HN 0.453 nan 8.300 nan 0.000 0.553 179 G N 1.888 110.811 108.800 0.205 0.000 2.829 179 G HA2 0.330 4.288 3.960 -0.003 0.000 0.173 179 G HA3 0.330 4.288 3.960 -0.003 0.000 0.173 179 G C -0.569 174.499 174.900 0.280 0.000 1.476 179 G CA -0.359 44.870 45.100 0.214 0.000 1.072 179 G HN 0.431 nan 8.290 nan 0.000 0.577 180 T N 2.464 117.162 114.554 0.240 0.000 2.761 180 T HA 0.326 4.674 4.350 -0.003 0.000 0.296 180 T C -1.428 173.412 174.700 0.234 0.000 0.934 180 T CA -0.761 61.489 62.100 0.251 0.000 1.091 180 T CB 1.823 70.898 68.868 0.346 0.000 0.896 180 T HN 0.089 nan 8.240 nan 0.000 0.515 181 P HA -0.183 nan 4.420 nan 0.000 0.217 181 P C 1.382 178.676 177.300 -0.010 0.000 1.158 181 P CA 1.175 64.333 63.100 0.097 0.000 0.887 181 P CB 0.238 31.962 31.700 0.040 0.000 0.792 182 E N -2.262 117.868 120.200 -0.117 0.000 2.219 182 E HA -0.176 4.172 4.350 -0.003 0.000 0.198 182 E C 1.069 177.347 176.600 -0.537 0.000 0.998 182 E CA 1.022 57.161 56.400 -0.434 0.000 0.818 182 E CB -0.330 28.813 29.700 -0.928 0.000 0.741 182 E HN 0.363 nan 8.360 nan 0.000 0.477 183 F N -0.859 119.176 119.950 0.142 0.000 2.728 183 F HA 0.113 4.639 4.527 -0.003 0.000 0.314 183 F C 0.559 176.464 175.800 0.176 0.000 1.094 183 F CA -0.626 57.480 58.000 0.177 0.000 1.217 183 F CB 0.594 39.664 39.000 0.117 0.000 1.056 183 F HN -0.192 nan 8.300 nan 0.000 0.577 184 V N -0.286 119.704 119.914 0.126 0.000 2.732 184 V HA 0.782 4.901 4.120 -0.003 0.000 0.297 184 V C 0.410 176.237 176.094 -0.445 0.000 1.060 184 V CA -1.402 60.823 62.300 -0.125 0.000 1.038 184 V CB 0.703 32.318 31.823 -0.346 0.000 1.003 184 V HN 0.091 nan 8.190 nan 0.000 0.481 185 A N 4.084 126.501 122.820 -0.671 0.000 2.313 185 A HA 0.632 4.950 4.320 -0.003 0.000 0.261 185 A C -1.162 175.764 177.584 -1.097 0.000 1.090 185 A CA -1.305 49.920 52.037 -1.354 0.000 0.807 185 A CB -0.011 18.549 19.000 -0.732 0.000 1.055 185 A HN 0.780 nan 8.150 nan 0.000 0.492 186 P HA -0.212 nan 4.420 nan 0.000 0.216 186 P C 1.239 178.229 177.300 -0.516 0.000 1.150 186 P CA 1.699 64.355 63.100 -0.740 0.000 0.843 186 P CB 0.074 31.396 31.700 -0.631 0.000 0.787 187 E N -0.026 119.896 120.200 -0.464 0.000 2.153 187 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 187 E C 2.000 178.357 176.600 -0.405 0.000 0.988 187 E CA 1.130 57.329 56.400 -0.336 0.000 0.811 187 E CB -1.228 28.325 29.700 -0.246 0.000 0.746 187 E HN 0.292 nan 8.360 nan 0.000 0.466 188 I N 1.294 121.523 120.570 -0.567 0.000 2.202 188 I HA -0.228 3.940 4.170 -0.003 0.000 0.242 188 I C 2.595 178.088 176.117 -1.040 0.000 1.091 188 I CA 0.856 61.663 61.300 -0.821 0.000 1.368 188 I CB -0.206 37.227 38.000 -0.944 0.000 1.058 188 I HN -0.060 nan 8.210 nan 0.000 0.410 189 V N 0.984 120.406 119.914 -0.820 0.000 2.332 189 V HA -0.288 3.830 4.120 -0.003 0.000 0.248 189 V C 1.741 177.617 176.094 -0.363 0.000 1.055 189 V CA 1.839 63.833 62.300 -0.509 0.000 1.038 189 V CB -0.752 30.868 31.823 -0.337 0.000 0.651 189 V HN 0.486 nan 8.190 nan 0.000 0.450 190 N N -1.127 117.401 118.700 -0.288 0.000 2.336 190 N HA 0.013 4.751 4.740 -0.003 0.000 0.189 190 N C -0.184 175.400 175.510 0.123 0.000 1.113 190 N CA 0.115 53.136 53.050 -0.048 0.000 0.858 190 N CB 0.224 38.664 38.487 -0.077 0.000 0.970 190 N HN 0.580 nan 8.380 nan 0.000 0.471 191 Y N 0.377 120.663 120.300 -0.024 0.000 3.389 191 Y HA -0.260 4.288 4.550 -0.003 0.000 0.213 191 Y C 0.178 176.168 175.900 0.150 0.000 1.272 191 Y CA 0.363 58.500 58.100 0.062 0.000 1.444 191 Y CB -2.455 36.073 38.460 0.113 0.000 1.445 191 Y HN 0.136 nan 8.280 nan 0.000 0.583 192 E N 0.163 120.416 120.200 0.089 0.000 2.254 192 E HA 0.428 4.776 4.350 -0.003 0.000 0.261 192 E C -2.263 174.297 176.600 -0.065 0.000 1.051 192 E CA -2.318 54.067 56.400 -0.026 0.000 0.902 192 E CB 0.635 30.266 29.700 -0.115 0.000 1.168 192 E HN -0.121 nan 8.360 nan 0.000 0.423 193 P HA -0.016 nan 4.420 nan 0.000 0.266 193 P C -1.019 176.229 177.300 -0.085 0.000 1.195 193 P CA 0.651 63.643 63.100 -0.180 0.000 0.768 193 P CB 0.376 31.902 31.700 -0.290 0.000 0.838 194 L N 2.045 123.252 121.223 -0.027 0.000 2.362 194 L HA 0.809 5.147 4.340 -0.003 0.000 0.271 194 L C 0.838 177.810 176.870 0.171 0.000 1.002 194 L CA -0.392 54.443 54.840 -0.008 0.000 0.818 194 L CB 2.255 44.167 42.059 -0.246 0.000 1.298 194 L HN 0.491 nan 8.230 nan 0.000 0.420 195 G N 1.013 109.935 108.800 0.203 0.000 3.166 195 G HA2 0.456 4.414 3.960 -0.003 0.000 0.267 195 G HA3 0.456 4.414 3.960 -0.003 0.000 0.267 195 G C 0.460 175.403 174.900 0.073 0.000 1.256 195 G CA -0.715 44.478 45.100 0.155 0.000 0.859 195 G HN 0.485 nan 8.290 nan 0.000 0.590 196 L N -0.106 121.035 121.223 -0.136 0.000 2.191 196 L HA -0.049 4.290 4.340 -0.003 0.000 0.212 196 L C 2.626 179.432 176.870 -0.107 0.000 1.103 196 L CA 1.205 55.818 54.840 -0.378 0.000 0.769 196 L CB -0.375 41.266 42.059 -0.696 0.000 0.908 196 L HN 0.493 nan 8.230 nan 0.000 0.438 197 E N 0.806 121.009 120.200 0.004 0.000 2.160 197 E HA -0.204 4.144 4.350 -0.003 0.000 0.195 197 E C 2.351 179.041 176.600 0.150 0.000 0.991 197 E CA 1.292 57.743 56.400 0.085 0.000 0.810 197 E CB -0.341 29.398 29.700 0.064 0.000 0.742 197 E HN 0.478 nan 8.360 nan 0.000 0.466 198 A N 1.395 124.311 122.820 0.160 0.000 1.908 198 A HA -0.266 4.053 4.320 -0.003 0.000 0.218 198 A C 1.659 179.400 177.584 0.262 0.000 1.181 198 A CA 1.938 54.090 52.037 0.192 0.000 0.627 198 A CB -0.549 18.605 19.000 0.257 0.000 0.818 198 A HN 0.117 nan 8.150 nan 0.000 0.445 199 D N -0.604 119.948 120.400 0.253 0.000 2.149 199 D HA -0.140 4.498 4.640 -0.003 0.000 0.198 199 D C 1.964 178.407 176.300 0.239 0.000 0.990 199 D CA 1.218 55.369 54.000 0.252 0.000 0.839 199 D CB -0.264 40.726 40.800 0.317 0.000 0.948 199 D HN 0.290 nan 8.370 nan 0.000 0.460 200 M N -0.604 119.147 119.600 0.252 0.000 2.132 200 M HA -0.118 4.360 4.480 -0.003 0.000 0.263 200 M C 2.133 178.542 176.300 0.181 0.000 1.065 200 M CA 0.726 56.139 55.300 0.188 0.000 1.122 200 M CB -1.310 31.389 32.600 0.165 0.000 1.365 200 M HN 0.315 nan 8.290 nan 0.000 0.411 201 W N 1.613 122.942 121.300 0.048 0.000 2.317 201 W HA -0.223 4.435 4.660 -0.003 0.000 0.318 201 W C 2.047 178.608 176.519 0.070 0.000 1.227 201 W CA 2.143 59.506 57.345 0.030 0.000 1.269 201 W CB -0.672 28.784 29.460 -0.007 0.000 1.155 201 W HN 0.227 nan 8.180 nan 0.000 0.484 202 S N 1.183 117.125 115.700 0.403 0.000 2.382 202 S HA -0.207 4.261 4.470 -0.003 0.000 0.228 202 S C 1.843 176.556 174.600 0.188 0.000 1.027 202 S CA 1.741 60.139 58.200 0.331 0.000 0.991 202 S CB -0.572 62.800 63.200 0.288 0.000 0.823 202 S HN 0.286 nan 8.310 nan 0.000 0.469 203 I N 1.624 122.280 120.570 0.144 0.000 2.208 203 I HA -0.190 3.978 4.170 -0.003 0.000 0.245 203 I C 2.716 178.921 176.117 0.147 0.000 1.097 203 I CA 1.251 62.636 61.300 0.141 0.000 1.363 203 I CB -0.900 37.182 38.000 0.137 0.000 1.051 203 I HN 0.380 nan 8.210 nan 0.000 0.413 204 G N 0.448 109.258 108.800 0.018 0.000 2.440 204 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.218 204 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.218 204 G C 1.694 176.591 174.900 -0.005 0.000 1.154 204 G CA 1.074 46.144 45.100 -0.050 0.000 0.767 204 G HN 0.260 nan 8.290 nan 0.000 0.552 205 V N 1.232 121.111 119.914 -0.058 0.000 2.261 205 V HA -0.190 3.928 4.120 -0.003 0.000 0.246 205 V C 2.791 179.063 176.094 0.297 0.000 1.047 205 V CA 1.755 64.097 62.300 0.071 0.000 1.015 205 V CB -0.521 31.414 31.823 0.186 0.000 0.642 205 V HN 0.396 nan 8.190 nan 0.000 0.446 206 I N 0.146 120.915 120.570 0.331 0.000 2.194 206 I HA -0.295 3.873 4.170 -0.003 0.000 0.246 206 I C 2.564 178.941 176.117 0.433 0.000 1.093 206 I CA 2.080 63.611 61.300 0.384 0.000 1.355 206 I CB -0.697 37.442 38.000 0.232 0.000 1.046 206 I HN 0.348 nan 8.210 nan 0.000 0.413 207 T N -0.292 114.486 114.554 0.374 0.000 2.708 207 T HA -0.257 4.091 4.350 -0.003 0.000 0.266 207 T C 1.767 176.693 174.700 0.376 0.000 1.037 207 T CA 1.541 63.876 62.100 0.392 0.000 1.146 207 T CB -0.518 68.635 68.868 0.476 0.000 0.865 207 T HN 0.318 nan 8.240 nan 0.000 0.435 208 Y N 1.754 122.204 120.300 0.250 0.000 2.081 208 Y HA -0.203 4.345 4.550 -0.003 0.000 0.280 208 Y C 2.040 178.080 175.900 0.234 0.000 1.163 208 Y CA 1.146 59.423 58.100 0.297 0.000 1.135 208 Y CB -0.553 37.993 38.460 0.142 0.000 0.970 208 Y HN 0.202 nan 8.280 nan 0.000 0.498 209 I N -0.701 120.163 120.570 0.489 0.000 2.202 209 I HA -0.326 3.842 4.170 -0.003 0.000 0.242 209 I C 2.475 178.600 176.117 0.012 0.000 1.091 209 I CA 1.156 62.648 61.300 0.321 0.000 1.368 209 I CB -0.583 37.733 38.000 0.526 0.000 1.058 209 I HN 0.236 nan 8.210 nan 0.000 0.410 210 L N 0.374 121.613 121.223 0.025 0.000 2.051 210 L HA -0.272 4.067 4.340 -0.003 0.000 0.214 210 L C 2.464 179.246 176.870 -0.147 0.000 1.076 210 L CA 1.683 56.405 54.840 -0.198 0.000 0.758 210 L CB -0.349 41.754 42.059 0.073 0.000 0.890 210 L HN 0.326 nan 8.230 nan 0.000 0.433 211 L N -1.608 119.579 121.223 -0.059 0.000 2.341 211 L HA -0.058 4.280 4.340 -0.003 0.000 0.214 211 L C 2.290 178.954 176.870 -0.342 0.000 1.115 211 L CA 1.112 55.877 54.840 -0.124 0.000 0.820 211 L CB -0.136 41.909 42.059 -0.024 0.000 0.944 211 L HN 0.357 nan 8.230 nan 0.000 0.452 212 S N -2.217 113.231 115.700 -0.419 0.000 2.589 212 S HA 0.209 4.677 4.470 -0.003 0.000 0.235 212 S C 1.503 175.847 174.600 -0.428 0.000 1.051 212 S CA 0.452 58.296 58.200 -0.593 0.000 0.978 212 S CB 0.991 63.620 63.200 -0.952 0.000 0.929 212 S HN 0.359 nan 8.310 nan 0.000 0.523 213 G N 1.331 109.960 108.800 -0.285 0.000 2.166 213 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.260 213 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.260 213 G C 0.219 175.012 174.900 -0.180 0.000 0.986 213 G CA 0.294 45.259 45.100 -0.225 0.000 0.683 213 G HN 1.453 nan 8.290 nan 0.000 0.527 214 A N -0.771 121.975 122.820 -0.124 0.000 2.355 214 A HA 0.872 5.190 4.320 -0.003 0.000 0.324 214 A C 0.178 177.918 177.584 0.259 0.000 1.117 214 A CA 0.534 52.576 52.037 0.008 0.000 0.785 214 A CB 1.760 20.743 19.000 -0.029 0.000 1.254 214 A HN 1.351 nan 8.150 nan 0.000 0.453 215 S N 1.853 117.642 115.700 0.147 0.000 2.429 215 S HA 0.512 4.981 4.470 -0.003 0.000 0.302 215 S C -1.333 173.143 174.600 -0.207 0.000 1.115 215 S CA -1.630 56.580 58.200 0.018 0.000 1.095 215 S CB 0.842 64.034 63.200 -0.014 0.000 0.987 215 S HN 0.531 nan 8.310 nan 0.000 0.474 216 P HA -0.014 nan 4.420 nan 0.000 0.218 216 P C 0.409 177.177 177.300 -0.888 0.000 1.149 216 P CA 1.221 63.594 63.100 -1.210 0.000 0.817 216 P CB 0.009 30.472 31.700 -2.062 0.000 0.785 217 F N -1.819 118.001 119.950 -0.217 0.000 2.682 217 F HA 0.262 4.787 4.527 -0.003 0.000 0.308 217 F C 1.025 176.781 175.800 -0.074 0.000 1.093 217 F CA -0.814 57.127 58.000 -0.098 0.000 1.244 217 F CB -0.446 38.516 39.000 -0.063 0.000 1.052 217 F HN -0.223 nan 8.300 nan 0.000 0.573 218 L N 1.581 122.820 121.223 0.025 0.000 2.534 218 L HA 0.447 4.786 4.340 -0.003 0.000 0.271 218 L C 0.578 177.471 176.870 0.039 0.000 1.178 218 L CA 0.190 55.040 54.840 0.016 0.000 0.907 218 L CB -0.234 41.819 42.059 -0.009 0.000 1.164 218 L HN 0.164 nan 8.230 nan 0.000 0.482 219 G N 2.999 111.824 108.800 0.042 0.000 2.753 219 G HA2 0.247 4.205 3.960 -0.003 0.000 0.285 219 G HA3 0.247 4.205 3.960 -0.003 0.000 0.285 219 G C 0.080 175.000 174.900 0.033 0.000 1.344 219 G CA -0.263 44.861 45.100 0.041 0.000 1.050 219 G HN 0.599 nan 8.290 nan 0.000 0.532 220 D N -0.654 119.765 120.400 0.032 0.000 2.277 220 D HA 0.076 4.714 4.640 -0.003 0.000 0.208 220 D C 1.447 177.763 176.300 0.026 0.000 0.962 220 D CA 1.312 55.330 54.000 0.029 0.000 0.865 220 D CB 0.294 41.111 40.800 0.028 0.000 0.939 220 D HN 0.468 nan 8.370 nan 0.000 0.510 221 T N -3.466 111.103 114.554 0.024 0.000 2.887 221 T HA 0.375 4.723 4.350 -0.003 0.000 0.292 221 T C 0.922 175.631 174.700 0.015 0.000 1.087 221 T CA -0.827 61.285 62.100 0.021 0.000 1.009 221 T CB 2.505 71.386 68.868 0.022 0.000 1.203 221 T HN -0.326 nan 8.240 nan 0.000 0.518 222 K N 0.396 120.800 120.400 0.007 0.000 2.063 222 K HA -0.165 4.153 4.320 -0.003 0.000 0.208 222 K C 2.612 179.202 176.600 -0.017 0.000 1.048 222 K CA 1.833 58.114 56.287 -0.011 0.000 0.928 222 K CB -0.120 32.359 32.500 -0.035 0.000 0.713 222 K HN 0.713 nan 8.250 nan 0.000 0.442 223 Q N 1.089 120.886 119.800 -0.005 0.000 2.119 223 Q HA -0.190 4.148 4.340 -0.003 0.000 0.201 223 Q C 1.462 177.468 176.000 0.010 0.000 0.972 223 Q CA 1.527 57.331 55.803 0.000 0.000 0.847 223 Q CB -0.260 28.491 28.738 0.021 0.000 0.903 223 Q HN 0.426 nan 8.270 nan 0.000 0.433 224 E N 0.784 120.995 120.200 0.018 0.000 2.072 224 E HA -0.106 4.242 4.350 -0.003 0.000 0.191 224 E C 2.054 178.675 176.600 0.035 0.000 0.985 224 E CA 1.693 58.110 56.400 0.028 0.000 0.801 224 E CB -0.019 29.701 29.700 0.032 0.000 0.750 224 E HN 0.432 nan 8.360 nan 0.000 0.452 225 T N 1.718 116.290 114.554 0.029 0.000 2.652 225 T HA -0.170 4.178 4.350 -0.003 0.000 0.267 225 T C 1.978 176.683 174.700 0.010 0.000 1.039 225 T CA 1.045 63.167 62.100 0.036 0.000 1.153 225 T CB -0.287 68.589 68.868 0.014 0.000 0.863 225 T HN 0.077 nan 8.240 nan 0.000 0.428 226 L N 0.743 121.958 121.223 -0.013 0.000 2.046 226 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 226 L C 3.059 179.898 176.870 -0.052 0.000 1.077 226 L CA 1.315 56.130 54.840 -0.041 0.000 0.747 226 L CB -0.733 41.313 42.059 -0.021 0.000 0.896 226 L HN 0.241 nan 8.230 nan 0.000 0.432 227 A N 0.269 123.081 122.820 -0.013 0.000 1.908 227 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 227 A C 2.094 179.683 177.584 0.008 0.000 1.181 227 A CA 2.018 54.053 52.037 -0.002 0.000 0.627 227 A CB -0.603 18.408 19.000 0.018 0.000 0.818 227 A HN 0.453 nan 8.150 nan 0.000 0.445 228 N N 0.235 118.964 118.700 0.048 0.000 2.084 228 N HA -0.131 4.607 4.740 -0.003 0.000 0.190 228 N C 1.779 177.330 175.510 0.069 0.000 1.030 228 N CA 1.646 54.780 53.050 0.140 0.000 0.849 228 N CB -0.809 37.825 38.487 0.245 0.000 1.012 228 N HN 0.254 nan 8.380 nan 0.000 0.423 229 V N 0.854 120.658 119.914 -0.183 0.000 2.252 229 V HA -0.241 3.877 4.120 -0.003 0.000 0.249 229 V C 2.555 178.415 176.094 -0.390 0.000 1.056 229 V CA 2.028 63.978 62.300 -0.584 0.000 1.022 229 V CB -0.883 30.620 31.823 -0.533 0.000 0.641 229 V HN 0.350 nan 8.190 nan 0.000 0.445 230 S N -0.451 115.098 115.700 -0.252 0.000 2.383 230 S HA -0.173 4.295 4.470 -0.003 0.000 0.229 230 S C 1.903 176.445 174.600 -0.097 0.000 1.030 230 S CA 1.552 59.634 58.200 -0.197 0.000 1.002 230 S CB -0.323 62.800 63.200 -0.128 0.000 0.829 230 S HN 0.647 nan 8.310 nan 0.000 0.467 231 A N 0.050 122.855 122.820 -0.025 0.000 2.208 231 A HA 0.390 4.708 4.320 -0.003 0.000 0.209 231 A C 1.072 178.730 177.584 0.123 0.000 1.161 231 A CA 0.629 52.692 52.037 0.043 0.000 0.782 231 A CB -0.331 18.703 19.000 0.056 0.000 0.816 231 A HN 0.895 nan 8.150 nan 0.000 0.477 232 V N -0.302 119.723 119.914 0.185 0.000 5.616 232 V HA -0.256 3.862 4.120 -0.003 0.000 0.301 232 V C 0.314 176.724 176.094 0.526 0.000 0.564 232 V CA 1.254 63.833 62.300 0.466 0.000 0.653 232 V CB -2.635 29.432 31.823 0.408 0.000 0.372 232 V HN 0.844 nan 8.190 nan 0.000 1.029 233 N N 1.746 120.747 118.700 0.501 0.000 2.807 233 N HA 0.500 5.238 4.740 -0.003 0.000 0.259 233 N C -0.568 175.094 175.510 0.253 0.000 1.149 233 N CA -0.452 52.773 53.050 0.291 0.000 1.042 233 N CB 0.252 38.860 38.487 0.202 0.000 1.367 233 N HN 0.764 nan 8.380 nan 0.000 0.516 234 Y N -0.099 120.139 120.300 -0.103 0.000 2.625 234 Y HA 0.760 5.309 4.550 -0.003 0.000 0.338 234 Y C -1.308 174.395 175.900 -0.327 0.000 1.123 234 Y CA -1.307 56.543 58.100 -0.416 0.000 1.046 234 Y CB 1.220 39.063 38.460 -1.030 0.000 1.299 234 Y HN 0.119 nan 8.280 nan 0.000 0.464 235 E N 1.068 120.983 120.200 -0.475 0.000 2.390 235 E HA 0.460 4.808 4.350 -0.003 0.000 0.277 235 E C -2.178 174.254 176.600 -0.279 0.000 0.939 235 E CA -0.992 55.093 56.400 -0.525 0.000 0.769 235 E CB 1.125 30.669 29.700 -0.260 0.000 1.251 235 E HN 0.517 nan 8.360 nan 0.000 0.450 236 F N 2.604 122.449 119.950 -0.175 0.000 2.541 236 F HA 0.185 4.710 4.527 -0.003 0.000 0.347 236 F C 0.696 176.448 175.800 -0.080 0.000 1.242 236 F CA -0.116 57.627 58.000 -0.429 0.000 1.123 236 F CB 0.182 38.729 39.000 -0.755 0.000 1.354 236 F HN 0.131 nan 8.300 nan 0.000 0.621 237 E N 2.856 123.250 120.200 0.324 0.000 2.406 237 E HA -0.082 4.266 4.350 -0.003 0.000 0.258 237 E C 0.841 177.563 176.600 0.205 0.000 1.043 237 E CA 0.212 56.717 56.400 0.175 0.000 0.929 237 E CB 0.413 30.107 29.700 -0.010 0.000 0.969 237 E HN 0.530 nan 8.360 nan 0.000 0.462 238 D N 2.840 123.290 120.400 0.083 0.000 2.149 238 D HA -0.229 4.409 4.640 -0.003 0.000 0.194 238 D C 1.499 177.824 176.300 0.041 0.000 1.001 238 D CA 1.248 55.293 54.000 0.075 0.000 0.849 238 D CB 0.137 40.949 40.800 0.020 0.000 0.939 238 D HN 0.613 nan 8.370 nan 0.000 0.449 239 E N -0.777 119.375 120.200 -0.081 0.000 2.160 239 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 239 E C 1.627 178.235 176.600 0.013 0.000 0.991 239 E CA 0.925 57.255 56.400 -0.116 0.000 0.810 239 E CB -0.018 29.515 29.700 -0.278 0.000 0.742 239 E HN 0.539 nan 8.360 nan 0.000 0.466 240 Y N -2.336 117.981 120.300 0.028 0.000 2.503 240 Y HA 0.046 4.594 4.550 -0.003 0.000 0.278 240 Y C 0.914 176.597 175.900 -0.362 0.000 1.111 240 Y CA -0.355 57.649 58.100 -0.159 0.000 1.270 240 Y CB 0.531 38.877 38.460 -0.189 0.000 1.063 240 Y HN -0.018 nan 8.280 nan 0.000 0.548 241 F N -0.949 119.052 119.950 0.085 0.000 2.735 241 F HA 0.101 4.626 4.527 -0.003 0.000 0.308 241 F C 1.890 177.673 175.800 -0.028 0.000 1.112 241 F CA -0.339 57.663 58.000 0.002 0.000 1.235 241 F CB 0.172 39.168 39.000 -0.006 0.000 1.027 241 F HN -0.085 nan 8.300 nan 0.000 0.528 242 S N 0.458 116.225 115.700 0.112 0.000 2.383 242 S HA -0.232 4.236 4.470 -0.003 0.000 0.229 242 S C 1.769 176.388 174.600 0.032 0.000 1.030 242 S CA 1.736 59.970 58.200 0.057 0.000 1.002 242 S CB -0.490 62.729 63.200 0.032 0.000 0.829 242 S HN 0.553 nan 8.310 nan 0.000 0.467 243 N N 0.872 119.584 118.700 0.021 0.000 2.325 243 N HA 0.044 4.782 4.740 -0.003 0.000 0.182 243 N C -0.219 175.296 175.510 0.008 0.000 1.088 243 N CA 0.237 53.291 53.050 0.007 0.000 0.879 243 N CB -0.812 37.672 38.487 -0.005 0.000 0.983 243 N HN 0.233 nan 8.380 nan 0.000 0.471 244 T N 1.801 116.367 114.554 0.020 0.000 2.901 244 T HA 0.186 4.534 4.350 -0.003 0.000 0.301 244 T C 0.558 175.242 174.700 -0.028 0.000 1.012 244 T CA -0.386 61.724 62.100 0.017 0.000 1.135 244 T CB 0.794 69.726 68.868 0.105 0.000 0.936 244 T HN 0.413 nan 8.240 nan 0.000 0.539 245 S N 2.071 117.742 115.700 -0.048 0.000 2.579 245 S HA 0.329 4.797 4.470 -0.003 0.000 0.275 245 S C 1.696 176.194 174.600 -0.170 0.000 1.345 245 S CA -0.423 57.733 58.200 -0.073 0.000 1.031 245 S CB 0.679 63.872 63.200 -0.013 0.000 0.892 245 S HN 0.792 nan 8.310 nan 0.000 0.529 246 A N 2.156 124.895 122.820 -0.135 0.000 1.933 246 A HA 0.009 4.327 4.320 -0.003 0.000 0.218 246 A C 2.128 179.596 177.584 -0.192 0.000 1.175 246 A CA 1.203 53.137 52.037 -0.171 0.000 0.628 246 A CB -0.912 18.027 19.000 -0.101 0.000 0.814 246 A HN 0.871 nan 8.150 nan 0.000 0.444 247 L N -0.983 120.156 121.223 -0.141 0.000 2.083 247 L HA -0.199 4.139 4.340 -0.003 0.000 0.209 247 L C 3.091 179.713 176.870 -0.414 0.000 1.083 247 L CA 0.995 55.784 54.840 -0.086 0.000 0.752 247 L CB -0.456 41.662 42.059 0.098 0.000 0.899 247 L HN 0.476 nan 8.230 nan 0.000 0.433 248 A N 0.133 122.407 122.820 -0.911 0.000 1.877 248 A HA -0.240 4.079 4.320 -0.003 0.000 0.216 248 A C 2.267 179.388 177.584 -0.772 0.000 1.186 248 A CA 1.752 52.848 52.037 -1.569 0.000 0.620 248 A CB -0.318 17.927 19.000 -1.258 0.000 0.822 248 A HN 0.325 nan 8.150 nan 0.000 0.443 249 K N -0.447 119.591 120.400 -0.604 0.000 2.097 249 K HA -0.147 4.171 4.320 -0.003 0.000 0.205 249 K C 1.875 178.258 176.600 -0.361 0.000 1.050 249 K CA 1.213 57.045 56.287 -0.758 0.000 0.938 249 K CB -0.202 31.605 32.500 -1.155 0.000 0.718 249 K HN 0.584 nan 8.250 nan 0.000 0.442 250 D N 0.676 120.955 120.400 -0.202 0.000 2.104 250 D HA -0.204 4.434 4.640 -0.003 0.000 0.194 250 D C 1.795 178.152 176.300 0.096 0.000 0.994 250 D CA 1.071 55.085 54.000 0.023 0.000 0.830 250 D CB -0.034 40.839 40.800 0.121 0.000 0.959 250 D HN 0.106 nan 8.370 nan 0.000 0.452 251 F N 1.373 121.183 119.950 -0.234 0.000 2.065 251 F HA -0.218 4.307 4.527 -0.003 0.000 0.298 251 F C 2.397 178.100 175.800 -0.163 0.000 1.112 251 F CA 1.619 59.342 58.000 -0.463 0.000 1.212 251 F CB -0.352 38.321 39.000 -0.545 0.000 0.975 251 F HN -0.070 nan 8.300 nan 0.000 0.476 252 I N -0.065 120.553 120.570 0.079 0.000 2.179 252 I HA -0.308 3.860 4.170 -0.003 0.000 0.242 252 I C 2.577 178.744 176.117 0.083 0.000 1.088 252 I CA 1.576 62.943 61.300 0.112 0.000 1.357 252 I CB -0.557 37.644 38.000 0.335 0.000 1.051 252 I HN 0.074 nan 8.210 nan 0.000 0.409 253 R N 1.006 121.642 120.500 0.226 0.000 2.105 253 R HA -0.129 4.210 4.340 -0.003 0.000 0.239 253 R C 2.240 178.599 176.300 0.099 0.000 1.135 253 R CA 1.401 57.650 56.100 0.248 0.000 0.967 253 R CB -0.067 30.397 30.300 0.272 0.000 0.861 253 R HN 0.287 nan 8.270 nan 0.000 0.442 254 R N -0.385 120.127 120.500 0.021 0.000 2.299 254 R HA 0.044 4.382 4.340 -0.003 0.000 0.197 254 R C 1.666 177.931 176.300 -0.059 0.000 0.971 254 R CA 0.471 56.570 56.100 -0.002 0.000 1.030 254 R CB 0.186 30.493 30.300 0.011 0.000 0.932 254 R HN 0.280 nan 8.270 nan 0.000 0.477 255 L N -0.046 121.095 121.223 -0.138 0.000 2.316 255 L HA 0.103 4.441 4.340 -0.003 0.000 0.207 255 L C 0.985 177.764 176.870 -0.153 0.000 1.070 255 L CA 0.318 55.067 54.840 -0.152 0.000 0.820 255 L CB 0.140 42.046 42.059 -0.255 0.000 0.992 255 L HN 0.084 nan 8.230 nan 0.000 0.466 256 L N 1.843 122.902 121.223 -0.272 0.000 2.583 256 L HA 0.192 4.530 4.340 -0.003 0.000 0.239 256 L C -0.774 176.118 176.870 0.036 0.000 1.347 256 L CA -0.281 54.238 54.840 -0.534 0.000 1.246 256 L CB -0.145 41.435 42.059 -0.798 0.000 1.496 256 L HN -0.053 nan 8.230 nan 0.000 0.413 257 V N 0.760 120.828 119.914 0.256 0.000 2.448 257 V HA 0.131 4.249 4.120 -0.003 0.000 0.295 257 V C 1.107 177.417 176.094 0.361 0.000 1.025 257 V CA -0.685 61.786 62.300 0.285 0.000 0.859 257 V CB 2.138 34.060 31.823 0.165 0.000 0.988 257 V HN 0.455 nan 8.190 nan 0.000 0.431 258 K N 2.627 123.182 120.400 0.258 0.000 2.009 258 K HA -0.148 4.171 4.320 -0.003 0.000 0.210 258 K C 0.899 177.514 176.600 0.025 0.000 1.049 258 K CA 1.516 57.862 56.287 0.097 0.000 0.929 258 K CB 0.064 32.591 32.500 0.045 0.000 0.714 258 K HN 0.775 nan 8.250 nan 0.000 0.440 259 D N 0.469 120.897 120.400 0.047 0.000 2.346 259 D HA 0.028 4.666 4.640 -0.003 0.000 0.260 259 D C -1.890 174.432 176.300 0.036 0.000 1.252 259 D CA -2.151 51.861 54.000 0.021 0.000 0.895 259 D CB 1.446 42.262 40.800 0.025 0.000 1.097 259 D HN 0.025 nan 8.370 nan 0.000 0.489 260 P HA -0.135 nan 4.420 nan 0.000 0.218 260 P C 0.930 178.252 177.300 0.037 0.000 1.148 260 P CA 1.235 64.353 63.100 0.028 0.000 0.822 260 P CB 0.251 31.949 31.700 -0.003 0.000 0.784 261 K N -0.214 120.201 120.400 0.024 0.000 2.209 261 K HA -0.077 4.241 4.320 -0.003 0.000 0.204 261 K C 1.657 178.279 176.600 0.037 0.000 1.048 261 K CA 0.942 57.244 56.287 0.026 0.000 0.940 261 K CB -0.088 32.421 32.500 0.015 0.000 0.729 261 K HN 0.163 nan 8.250 nan 0.000 0.451 262 K N 0.525 120.952 120.400 0.045 0.000 2.367 262 K HA 0.055 4.373 4.320 -0.003 0.000 0.194 262 K C 0.655 177.293 176.600 0.063 0.000 1.027 262 K CA -0.046 56.272 56.287 0.052 0.000 1.075 262 K CB 0.393 32.925 32.500 0.053 0.000 0.845 262 K HN 0.055 nan 8.250 nan 0.000 0.529 263 R N 1.207 121.750 120.500 0.073 0.000 2.594 263 R HA 0.175 4.513 4.340 -0.003 0.000 0.272 263 R C 0.211 176.546 176.300 0.059 0.000 1.074 263 R CA -0.090 56.057 56.100 0.079 0.000 1.105 263 R CB 0.514 30.882 30.300 0.113 0.000 1.008 263 R HN -0.031 nan 8.270 nan 0.000 0.472 264 M N 2.829 122.448 119.600 0.033 0.000 2.251 264 M HA -0.025 4.453 4.480 -0.003 0.000 0.343 264 M C 0.681 177.015 176.300 0.056 0.000 1.245 264 M CA 0.648 55.965 55.300 0.029 0.000 1.061 264 M CB 0.700 33.280 32.600 -0.033 0.000 1.723 264 M HN 0.743 nan 8.290 nan 0.000 0.449 265 T N -0.369 114.234 114.554 0.082 0.000 2.788 265 T HA 0.208 4.557 4.350 -0.003 0.000 0.280 265 T C 1.017 175.803 174.700 0.143 0.000 0.984 265 T CA -0.926 61.247 62.100 0.120 0.000 0.972 265 T CB 0.999 69.938 68.868 0.119 0.000 1.039 265 T HN 0.584 nan 8.240 nan 0.000 0.530 266 I N 1.003 121.701 120.570 0.213 0.000 2.208 266 I HA -0.156 4.012 4.170 -0.003 0.000 0.245 266 I C 2.693 178.920 176.117 0.184 0.000 1.097 266 I CA 1.628 63.052 61.300 0.206 0.000 1.363 266 I CB -0.776 37.371 38.000 0.244 0.000 1.051 266 I HN 0.755 nan 8.210 nan 0.000 0.413 267 Q N -0.250 119.670 119.800 0.201 0.000 2.124 267 Q HA -0.220 4.118 4.340 -0.003 0.000 0.202 267 Q C 1.855 177.915 176.000 0.101 0.000 0.977 267 Q CA 1.699 57.583 55.803 0.134 0.000 0.850 267 Q CB -0.226 28.610 28.738 0.163 0.000 0.901 267 Q HN 0.528 nan 8.270 nan 0.000 0.429 268 D N 0.066 120.535 120.400 0.114 0.000 2.117 268 D HA -0.141 4.497 4.640 -0.003 0.000 0.197 268 D C 2.154 178.552 176.300 0.165 0.000 0.987 268 D CA 1.705 55.776 54.000 0.118 0.000 0.829 268 D CB -0.233 40.627 40.800 0.100 0.000 0.961 268 D HN 0.245 nan 8.370 nan 0.000 0.460 269 S N 0.175 115.969 115.700 0.156 0.000 2.402 269 S HA -0.088 4.381 4.470 -0.003 0.000 0.229 269 S C 2.203 177.002 174.600 0.332 0.000 1.021 269 S CA 0.535 58.886 58.200 0.251 0.000 0.974 269 S CB -0.581 62.733 63.200 0.190 0.000 0.800 269 S HN 0.233 nan 8.310 nan 0.000 0.484 270 L N 0.427 121.754 121.223 0.172 0.000 2.291 270 L HA 0.064 4.402 4.340 -0.003 0.000 0.214 270 L C 2.550 179.475 176.870 0.091 0.000 1.120 270 L CA 0.716 55.607 54.840 0.086 0.000 0.799 270 L CB -0.302 41.722 42.059 -0.060 0.000 0.925 270 L HN 0.314 nan 8.230 nan 0.000 0.446 271 Q N -1.627 118.248 119.800 0.124 0.000 2.356 271 Q HA 0.056 4.394 4.340 -0.003 0.000 0.205 271 Q C 0.577 176.672 176.000 0.159 0.000 0.901 271 Q CA 0.152 56.018 55.803 0.105 0.000 0.938 271 Q CB -0.108 28.673 28.738 0.073 0.000 1.081 271 Q HN 0.406 nan 8.270 nan 0.000 0.517 272 H N 2.560 121.731 119.070 0.169 0.000 3.001 272 H HA -0.014 4.540 4.556 -0.003 0.000 0.334 272 H C -1.636 173.813 175.328 0.201 0.000 1.034 272 H CA -1.048 55.138 56.048 0.230 0.000 1.420 272 H CB 1.285 31.303 29.762 0.427 0.000 1.405 272 H HN -0.150 nan 8.280 nan 0.000 0.593 273 P HA -0.157 nan 4.420 nan 0.000 0.220 273 P C 1.249 178.709 177.300 0.266 0.000 1.144 273 P CA 1.077 64.213 63.100 0.060 0.000 0.800 273 P CB -0.131 31.534 31.700 -0.059 0.000 0.772 274 W N -0.281 121.225 121.300 0.344 0.000 2.436 274 W HA -0.052 4.607 4.660 -0.002 0.000 0.284 274 W C 1.558 178.089 176.519 0.020 0.000 1.225 274 W CA 1.097 58.541 57.345 0.164 0.000 1.271 274 W CB -0.271 29.262 29.460 0.121 0.000 1.114 274 W HN -0.187 nan 8.180 nan 0.000 0.559 275 I N -0.074 120.548 120.570 0.086 0.000 2.729 275 I HA 0.009 4.177 4.170 -0.003 0.000 0.256 275 I C 1.026 177.104 176.117 -0.066 0.000 1.115 275 I CA 0.377 61.596 61.300 -0.136 0.000 1.446 275 I CB -1.477 36.507 38.000 -0.026 0.000 1.176 275 I HN -0.304 nan 8.210 nan 0.000 0.446 276 K N 3.991 124.410 120.400 0.032 0.000 2.484 276 K HA 0.066 4.384 4.320 -0.003 0.000 0.280 276 K C -1.904 174.684 176.600 -0.020 0.000 1.013 276 K CA -0.999 55.294 56.287 0.008 0.000 1.029 276 K CB 0.434 32.955 32.500 0.035 0.000 0.902 276 K HN 0.037 nan 8.250 nan 0.000 0.481 293 F N 0.000 119.838 119.950 -0.186 0.000 2.286 293 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 293 F CA 0.000 57.936 58.000 -0.106 0.000 1.383 293 F CB 0.000 38.948 39.000 -0.087 0.000 1.145 293 F HN 0.000 nan 8.300 nan 0.000 0.574