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 1o7t_1_D DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEVDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 I N -2.254 118.303 120.570 -0.021 0.000 2.793 2 I HA 0.773 4.941 4.170 -0.003 0.000 0.313 2 I C -0.289 175.789 176.117 -0.065 0.000 0.998 2 I CA -0.482 60.785 61.300 -0.054 0.000 1.140 2 I CB 2.087 40.014 38.000 -0.121 0.000 1.327 2 I HN -0.049 nan 8.210 nan 0.000 0.491 3 T N 3.581 118.113 114.554 -0.037 0.000 2.791 3 T HA 0.491 4.839 4.350 -0.003 0.000 0.288 3 T C -0.421 174.308 174.700 0.048 0.000 0.999 3 T CA -0.372 61.742 62.100 0.024 0.000 0.952 3 T CB 1.325 70.234 68.868 0.068 0.000 0.938 3 T HN 0.402 nan 8.240 nan 0.000 0.444 4 V N 4.733 124.697 119.914 0.083 0.000 2.334 4 V HA 0.305 4.424 4.120 -0.003 0.000 0.281 4 V C -0.759 175.561 176.094 0.377 0.000 1.016 4 V CA -1.057 61.347 62.300 0.173 0.000 0.832 4 V CB 0.511 32.364 31.823 0.050 0.000 0.999 4 V HN 0.723 nan 8.190 nan 0.000 0.439 5 Y N 3.626 124.043 120.300 0.194 0.000 2.537 5 Y HA 0.212 4.760 4.550 -0.003 0.000 0.339 5 Y C 0.716 176.825 175.900 0.348 0.000 1.066 5 Y CA -0.500 57.731 58.100 0.218 0.000 1.357 5 Y CB 0.241 38.793 38.460 0.153 0.000 1.175 5 Y HN 0.692 nan 8.280 nan 0.000 0.525 6 N N 1.559 120.462 118.700 0.338 0.000 2.422 6 N HA 0.368 5.106 4.740 -0.003 0.000 0.266 6 N C 0.684 176.322 175.510 0.213 0.000 1.007 6 N CA 0.017 53.246 53.050 0.298 0.000 0.941 6 N CB 1.175 39.805 38.487 0.238 0.000 1.115 6 N HN 0.739 nan 8.380 nan 0.000 0.492 7 G N 1.647 110.542 108.800 0.157 0.000 2.944 7 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.220 7 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.220 7 G C 0.368 175.245 174.900 -0.040 0.000 1.100 7 G CA 0.044 45.194 45.100 0.084 0.000 0.780 7 G HN 0.558 nan 8.290 nan 0.000 0.539 8 Q N 0.615 120.350 119.800 -0.109 0.000 2.317 8 Q HA 0.233 4.571 4.340 -0.003 0.000 0.229 8 Q C -0.001 176.023 176.000 0.039 0.000 0.984 8 Q CA -0.758 54.954 55.803 -0.152 0.000 0.911 8 Q CB 0.218 28.704 28.738 -0.421 0.000 1.217 8 Q HN 0.474 nan 8.270 nan 0.000 0.501 9 H N 2.481 121.500 119.070 -0.085 0.000 3.070 9 H HA -0.038 4.516 4.556 -0.003 0.000 0.313 9 H C 0.472 175.807 175.328 0.010 0.000 0.997 9 H CA 0.175 56.194 56.048 -0.048 0.000 1.438 9 H CB 0.817 30.523 29.762 -0.093 0.000 1.455 9 H HN 0.680 nan 8.280 nan 0.000 0.575 10 K N 3.565 124.085 120.400 0.201 0.000 2.173 10 K HA -0.269 4.049 4.320 -0.003 0.000 0.207 10 K C 1.945 178.465 176.600 -0.134 0.000 1.046 10 K CA 1.811 58.125 56.287 0.044 0.000 0.929 10 K CB 0.024 32.574 32.500 0.083 0.000 0.720 10 K HN 0.725 nan 8.250 nan 0.000 0.453 11 E N 0.525 120.406 120.200 -0.533 0.000 2.023 11 E HA -0.239 4.109 4.350 -0.003 0.000 0.196 11 E C 2.025 178.488 176.600 -0.227 0.000 1.003 11 E CA 1.354 57.464 56.400 -0.484 0.000 0.809 11 E CB -0.075 29.099 29.700 -0.877 0.000 0.755 11 E HN 0.341 nan 8.360 nan 0.000 0.449 12 A N 1.231 123.926 122.820 -0.207 0.000 1.858 12 A HA -0.103 4.215 4.320 -0.003 0.000 0.216 12 A C 2.444 180.077 177.584 0.081 0.000 1.190 12 A CA 2.053 54.078 52.037 -0.021 0.000 0.617 12 A CB -1.018 17.992 19.000 0.016 0.000 0.827 12 A HN 0.436 nan 8.150 nan 0.000 0.443 13 A N -0.947 121.961 122.820 0.147 0.000 1.903 13 A HA -0.303 4.015 4.320 -0.003 0.000 0.219 13 A C 2.170 179.837 177.584 0.138 0.000 1.191 13 A CA 2.477 54.656 52.037 0.236 0.000 0.638 13 A CB -0.610 18.546 19.000 0.260 0.000 0.823 13 A HN 0.554 nan 8.150 nan 0.000 0.451 14 Q N -0.625 119.223 119.800 0.080 0.000 2.230 14 Q HA 0.118 4.457 4.340 -0.003 0.000 0.202 14 Q C 1.954 177.998 176.000 0.073 0.000 0.963 14 Q CA 1.701 57.545 55.803 0.068 0.000 0.866 14 Q CB -0.535 28.223 28.738 0.034 0.000 0.931 14 Q HN 0.578 nan 8.270 nan 0.000 0.452 15 A N -0.768 122.088 122.820 0.061 0.000 1.872 15 A HA -0.069 4.249 4.320 -0.003 0.000 0.214 15 A C 2.122 179.775 177.584 0.116 0.000 1.187 15 A CA 1.535 53.613 52.037 0.068 0.000 0.614 15 A CB -0.613 18.413 19.000 0.043 0.000 0.826 15 A HN 0.242 nan 8.150 nan 0.000 0.442 16 V N -0.071 119.917 119.914 0.123 0.000 2.548 16 V HA -0.139 3.979 4.120 -0.003 0.000 0.249 16 V C 2.946 179.235 176.094 0.325 0.000 1.055 16 V CA 1.519 63.922 62.300 0.172 0.000 1.065 16 V CB -1.330 30.509 31.823 0.027 0.000 0.681 16 V HN 0.573 nan 8.190 nan 0.000 0.462 17 A N 0.382 123.357 122.820 0.258 0.000 1.908 17 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 17 A C 2.012 179.764 177.584 0.279 0.000 1.181 17 A CA 2.095 54.305 52.037 0.288 0.000 0.627 17 A CB -0.581 18.513 19.000 0.157 0.000 0.818 17 A HN 0.531 nan 8.150 nan 0.000 0.445 18 D N 0.048 120.563 120.400 0.192 0.000 2.144 18 D HA -0.007 4.631 4.640 -0.003 0.000 0.200 18 D C 2.032 178.424 176.300 0.153 0.000 0.978 18 D CA 1.358 55.440 54.000 0.136 0.000 0.833 18 D CB -0.401 40.453 40.800 0.091 0.000 0.961 18 D HN 0.439 nan 8.370 nan 0.000 0.470 19 A N -0.294 122.669 122.820 0.238 0.000 2.216 19 A HA -0.094 4.224 4.320 -0.003 0.000 0.214 19 A C 1.697 179.414 177.584 0.221 0.000 1.160 19 A CA 0.493 52.703 52.037 0.289 0.000 0.725 19 A CB -0.539 18.710 19.000 0.416 0.000 0.784 19 A HN 0.206 nan 8.150 nan 0.000 0.472 20 F N -0.119 119.813 119.950 -0.029 0.000 2.383 20 F HA 0.078 4.603 4.527 -0.003 0.000 0.287 20 F C 2.047 177.710 175.800 -0.228 0.000 1.069 20 F CA 1.688 59.449 58.000 -0.398 0.000 1.402 20 F CB -0.251 38.755 39.000 0.009 0.000 1.116 20 F HN 0.105 nan 8.300 nan 0.000 0.549 21 T N 1.147 115.648 114.554 -0.088 0.000 3.072 21 T HA -0.004 4.344 4.350 -0.003 0.000 0.266 21 T C 1.887 176.488 174.700 -0.164 0.000 1.127 21 T CA 0.719 62.712 62.100 -0.178 0.000 1.107 21 T CB -0.175 68.667 68.868 -0.043 0.000 0.910 21 T HN 0.221 nan 8.240 nan 0.000 0.513 22 R N 0.424 120.848 120.500 -0.125 0.000 2.206 22 R HA 0.329 4.667 4.340 -0.003 0.000 0.198 22 R C 2.343 178.566 176.300 -0.129 0.000 0.986 22 R CA 0.680 56.724 56.100 -0.093 0.000 1.029 22 R CB 0.051 30.331 30.300 -0.033 0.000 0.966 22 R HN 0.297 nan 8.270 nan 0.000 0.487 23 A N 0.562 123.265 122.820 -0.196 0.000 2.220 23 A HA -0.012 4.306 4.320 -0.003 0.000 0.211 23 A C 1.719 179.144 177.584 -0.266 0.000 1.176 23 A CA 1.184 53.102 52.037 -0.199 0.000 0.834 23 A CB 0.153 19.038 19.000 -0.192 0.000 0.868 23 A HN 0.351 nan 8.150 nan 0.000 0.488 24 T N -6.903 107.413 114.554 -0.396 0.000 2.992 24 T HA 0.403 4.751 4.350 -0.003 0.000 0.255 24 T C 1.393 175.883 174.700 -0.350 0.000 0.938 24 T CA 1.155 63.005 62.100 -0.417 0.000 0.895 24 T CB 0.113 68.565 68.868 -0.692 0.000 1.221 24 T HN 1.656 nan 8.240 nan 0.000 0.512 25 G N 1.920 110.517 108.800 -0.339 0.000 2.148 25 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.254 25 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.254 25 G C -0.006 174.754 174.900 -0.232 0.000 0.981 25 G CA 0.249 45.211 45.100 -0.229 0.000 0.670 25 G HN 0.718 nan 8.290 nan 0.000 0.528 26 I N 0.942 121.289 120.570 -0.372 0.000 2.395 26 I HA 0.256 4.424 4.170 -0.003 0.000 0.289 26 I C 0.887 176.927 176.117 -0.129 0.000 1.023 26 I CA -0.529 60.616 61.300 -0.258 0.000 1.350 26 I CB 0.996 38.800 38.000 -0.326 0.000 1.409 26 I HN -0.027 nan 8.210 nan 0.000 0.507 27 K N 4.770 125.142 120.400 -0.047 0.000 2.295 27 K HA 0.443 4.762 4.320 -0.003 0.000 0.270 27 K C -0.884 175.726 176.600 0.017 0.000 1.011 27 K CA -0.370 55.911 56.287 -0.010 0.000 0.953 27 K CB 1.292 33.783 32.500 -0.015 0.000 0.956 27 K HN 0.310 nan 8.250 nan 0.000 0.477 28 V N 3.123 123.044 119.914 0.012 0.000 2.482 28 V HA 0.199 4.317 4.120 -0.003 0.000 0.295 28 V C -0.480 175.597 176.094 -0.028 0.000 1.026 28 V CA -0.870 61.401 62.300 -0.048 0.000 0.856 28 V CB 1.495 33.270 31.823 -0.080 0.000 1.001 28 V HN 0.650 nan 8.190 nan 0.000 0.424 29 K N 5.427 125.809 120.400 -0.030 0.000 2.234 29 K HA 0.626 4.944 4.320 -0.003 0.000 0.277 29 K C -1.129 175.486 176.600 0.027 0.000 1.038 29 K CA -0.563 55.728 56.287 0.007 0.000 0.888 29 K CB 0.960 33.472 32.500 0.019 0.000 1.091 29 K HN 0.622 nan 8.250 nan 0.000 0.467 30 L N 4.488 125.735 121.223 0.040 0.000 2.264 30 L HA 0.272 4.611 4.340 -0.003 0.000 0.289 30 L C 0.133 177.033 176.870 0.049 0.000 1.044 30 L CA -0.429 54.450 54.840 0.066 0.000 0.807 30 L CB 1.161 43.264 42.059 0.073 0.000 1.192 30 L HN 0.720 nan 8.230 nan 0.000 0.425 31 N N 2.096 120.826 118.700 0.050 0.000 2.936 31 N HA 0.184 4.923 4.740 -0.003 0.000 0.243 31 N C -0.791 174.687 175.510 -0.055 0.000 1.149 31 N CA -0.329 52.682 53.050 -0.065 0.000 0.914 31 N CB 0.711 39.049 38.487 -0.249 0.000 1.179 31 N HN 0.543 nan 8.380 nan 0.000 0.502 32 S N 1.563 117.263 115.700 -0.001 0.000 2.548 32 S HA 0.683 5.151 4.470 -0.003 0.000 0.277 32 S C -0.098 174.499 174.600 -0.004 0.000 1.315 32 S CA -0.386 57.834 58.200 0.032 0.000 1.050 32 S CB 1.465 64.700 63.200 0.057 0.000 0.918 32 S HN 0.744 nan 8.310 nan 0.000 0.497 33 A N 2.397 125.228 122.820 0.019 0.000 2.490 33 A HA 0.528 4.846 4.320 -0.003 0.000 0.292 33 A C -0.892 176.716 177.584 0.040 0.000 1.047 33 A CA -0.977 51.063 52.037 0.004 0.000 0.632 33 A CB 0.545 19.516 19.000 -0.049 0.000 1.323 33 A HN 0.667 nan 8.150 nan 0.000 0.448 34 K N 0.198 120.615 120.400 0.030 0.000 2.485 34 K HA 0.238 4.556 4.320 -0.003 0.000 0.277 34 K C 1.391 178.046 176.600 0.092 0.000 0.990 34 K CA 0.886 57.200 56.287 0.046 0.000 0.994 34 K CB 0.527 33.045 32.500 0.030 0.000 0.906 34 K HN 0.957 nan 8.250 nan 0.000 0.488 35 G N 3.640 112.512 108.800 0.120 0.000 2.421 35 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.216 35 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.216 35 G C 0.922 175.956 174.900 0.223 0.000 1.171 35 G CA 0.720 45.967 45.100 0.244 0.000 0.775 35 G HN 0.794 nan 8.290 nan 0.000 0.543 36 D N 0.527 120.996 120.400 0.114 0.000 2.144 36 D HA -0.108 4.530 4.640 -0.003 0.000 0.200 36 D C 2.842 179.164 176.300 0.037 0.000 0.978 36 D CA 1.393 55.437 54.000 0.074 0.000 0.833 36 D CB -0.227 40.602 40.800 0.049 0.000 0.961 36 D HN 0.682 nan 8.370 nan 0.000 0.470 37 Q N 0.190 120.007 119.800 0.028 0.000 2.230 37 Q HA -0.016 4.322 4.340 -0.003 0.000 0.202 37 Q C 2.291 178.279 176.000 -0.020 0.000 0.963 37 Q CA 0.615 56.420 55.803 0.003 0.000 0.866 37 Q CB -0.382 28.356 28.738 0.000 0.000 0.931 37 Q HN 0.249 nan 8.270 nan 0.000 0.452 38 L N 0.786 121.996 121.223 -0.022 0.000 2.093 38 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 38 L C 2.655 179.413 176.870 -0.186 0.000 1.085 38 L CA 0.980 55.777 54.840 -0.071 0.000 0.755 38 L CB -0.556 41.487 42.059 -0.027 0.000 0.904 38 L HN 0.388 nan 8.230 nan 0.000 0.435 39 A N 0.082 122.758 122.820 -0.239 0.000 1.969 39 A HA -0.069 4.250 4.320 -0.003 0.000 0.218 39 A C 2.355 179.877 177.584 -0.104 0.000 1.169 39 A CA 1.501 53.392 52.037 -0.244 0.000 0.635 39 A CB -0.952 17.993 19.000 -0.093 0.000 0.810 39 A HN 0.440 nan 8.150 nan 0.000 0.445 40 G N -0.921 107.847 108.800 -0.053 0.000 2.394 40 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.214 40 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.214 40 G C 1.615 176.505 174.900 -0.017 0.000 1.176 40 G CA 0.951 46.037 45.100 -0.024 0.000 0.786 40 G HN 0.582 nan 8.290 nan 0.000 0.533 41 Q N -0.027 119.769 119.800 -0.007 0.000 2.061 41 Q HA -0.091 4.247 4.340 -0.003 0.000 0.204 41 Q C 2.594 178.610 176.000 0.027 0.000 0.984 41 Q CA 1.229 57.047 55.803 0.025 0.000 0.846 41 Q CB -0.239 28.535 28.738 0.060 0.000 0.902 41 Q HN 0.543 nan 8.270 nan 0.000 0.421 42 I N 0.682 121.251 120.570 -0.001 0.000 2.248 42 I HA -0.328 3.840 4.170 -0.003 0.000 0.248 42 I C 2.316 178.403 176.117 -0.050 0.000 1.107 42 I CA 1.441 62.703 61.300 -0.064 0.000 1.373 42 I CB -0.204 37.690 38.000 -0.176 0.000 1.055 42 I HN 0.199 nan 8.210 nan 0.000 0.418 43 K N 0.432 120.809 120.400 -0.038 0.000 2.103 43 K HA -0.138 4.180 4.320 -0.003 0.000 0.204 43 K C 1.947 178.540 176.600 -0.010 0.000 1.052 43 K CA 1.156 57.431 56.287 -0.021 0.000 0.945 43 K CB -0.059 32.433 32.500 -0.014 0.000 0.722 43 K HN 0.366 nan 8.250 nan 0.000 0.443 44 E N 0.701 120.898 120.200 -0.005 0.000 2.208 44 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 44 E C 1.491 178.094 176.600 0.004 0.000 0.988 44 E CA 0.801 57.202 56.400 0.001 0.000 0.828 44 E CB 0.205 29.908 29.700 0.005 0.000 0.763 44 E HN 0.329 nan 8.360 nan 0.000 0.478 45 E N 0.144 120.347 120.200 0.004 0.000 2.385 45 E HA 0.053 4.401 4.350 -0.003 0.000 0.194 45 E C 1.222 177.818 176.600 -0.006 0.000 1.013 45 E CA 0.179 56.583 56.400 0.006 0.000 0.866 45 E CB 0.229 29.940 29.700 0.018 0.000 0.832 45 E HN 0.237 nan 8.360 nan 0.000 0.500 46 G N 1.675 110.466 108.800 -0.014 0.000 2.627 46 G HA2 -0.394 3.564 3.960 -0.003 0.000 0.312 46 G HA3 -0.394 3.564 3.960 -0.003 0.000 0.312 46 G C 0.710 175.597 174.900 -0.021 0.000 1.299 46 G CA 0.419 45.510 45.100 -0.016 0.000 0.989 46 G HN 0.300 nan 8.290 nan 0.000 0.547 47 S N 0.560 116.252 115.700 -0.014 0.000 2.851 47 S HA 0.164 4.632 4.470 -0.003 0.000 0.227 47 S C 1.711 176.304 174.600 -0.012 0.000 0.958 47 S CA 1.081 59.272 58.200 -0.015 0.000 0.990 47 S CB 0.029 63.225 63.200 -0.007 0.000 0.790 47 S HN 0.687 nan 8.310 nan 0.000 0.509 48 R N 1.256 121.750 120.500 -0.011 0.000 2.472 48 R HA 0.257 4.595 4.340 -0.003 0.000 0.279 48 R C 0.297 176.595 176.300 -0.003 0.000 0.953 48 R CA 0.020 56.118 56.100 -0.003 0.000 1.088 48 R CB 0.046 30.348 30.300 0.003 0.000 1.197 48 R HN 0.128 nan 8.270 nan 0.000 0.536 49 S N 1.415 117.101 115.700 -0.023 0.000 2.465 49 S HA 0.286 4.754 4.470 -0.003 0.000 0.279 49 S C -1.488 173.073 174.600 -0.066 0.000 1.201 49 S CA -1.623 56.552 58.200 -0.042 0.000 1.053 49 S CB 1.114 64.251 63.200 -0.106 0.000 0.953 49 S HN 0.208 nan 8.310 nan 0.000 0.488 50 P HA -0.017 nan 4.420 nan 0.000 0.217 50 P C 0.440 177.691 177.300 -0.081 0.000 1.150 50 P CA 0.514 63.606 63.100 -0.014 0.000 0.832 50 P CB -0.356 31.379 31.700 0.058 0.000 0.787 51 A N 1.242 123.913 122.820 -0.249 0.000 2.600 51 A HA -0.122 4.196 4.320 -0.003 0.000 0.244 51 A C 1.080 178.541 177.584 -0.204 0.000 1.016 51 A CA 0.859 52.637 52.037 -0.431 0.000 0.778 51 A CB -0.296 17.977 19.000 -1.211 0.000 0.920 51 A HN 0.130 nan 8.150 nan 0.000 0.513 52 D N 0.732 121.075 120.400 -0.094 0.000 2.379 52 D HA 0.201 4.839 4.640 -0.003 0.000 0.218 52 D C 0.056 176.368 176.300 0.019 0.000 1.006 52 D CA 1.021 55.003 54.000 -0.030 0.000 0.893 52 D CB 0.541 41.333 40.800 -0.013 0.000 1.019 52 D HN 0.305 nan 8.370 nan 0.000 0.503 53 V N 1.078 121.023 119.914 0.052 0.000 2.925 53 V HA 0.325 4.443 4.120 -0.003 0.000 0.311 53 V C -1.335 174.927 176.094 0.279 0.000 1.104 53 V CA -0.992 61.409 62.300 0.169 0.000 0.954 53 V CB 2.988 34.957 31.823 0.243 0.000 1.022 53 V HN -0.105 nan 8.190 nan 0.000 0.427 54 F N 4.651 124.677 119.950 0.127 0.000 2.403 54 F HA 0.560 5.085 4.527 -0.003 0.000 0.355 54 F C -1.085 174.858 175.800 0.238 0.000 1.119 54 F CA -1.749 56.348 58.000 0.162 0.000 1.007 54 F CB 1.069 40.122 39.000 0.088 0.000 1.194 54 F HN 0.551 nan 8.300 nan 0.000 0.443 55 Y N 6.195 126.514 120.300 0.031 0.000 2.717 55 Y HA 0.462 5.011 4.550 -0.003 0.000 0.329 55 Y C -0.362 175.322 175.900 -0.360 0.000 1.017 55 Y CA -1.114 56.896 58.100 -0.150 0.000 1.275 55 Y CB 0.229 38.731 38.460 0.069 0.000 1.109 55 Y HN 0.535 nan 8.280 nan 0.000 0.511 56 S N 3.326 118.530 115.700 -0.827 0.000 2.608 56 S HA 0.244 4.713 4.470 -0.003 0.000 0.291 56 S C 0.866 175.148 174.600 -0.530 0.000 1.146 56 S CA -0.610 57.149 58.200 -0.735 0.000 1.043 56 S CB 1.532 64.159 63.200 -0.954 0.000 1.037 56 S HN 0.680 nan 8.310 nan 0.000 0.520 57 E N 1.539 121.523 120.200 -0.361 0.000 2.274 57 E HA -0.142 4.206 4.350 -0.003 0.000 0.194 57 E C 0.594 177.078 176.600 -0.193 0.000 0.996 57 E CA 0.706 56.941 56.400 -0.275 0.000 0.840 57 E CB -0.312 29.280 29.700 -0.181 0.000 0.772 57 E HN 0.914 nan 8.360 nan 0.000 0.491 58 Q N -1.082 118.606 119.800 -0.187 0.000 3.105 58 Q HA 0.581 4.919 4.340 -0.003 0.000 0.280 58 Q C 1.077 176.951 176.000 -0.210 0.000 1.042 58 Q CA -0.776 54.946 55.803 -0.135 0.000 0.857 58 Q CB 1.031 29.721 28.738 -0.081 0.000 1.468 58 Q HN 0.019 nan 8.270 nan 0.000 0.494 59 I N -1.207 119.248 120.570 -0.192 0.000 4.124 59 I HA 0.115 4.283 4.170 -0.003 0.000 0.311 59 I C -1.196 174.745 176.117 -0.292 0.000 1.259 59 I CA -1.058 60.027 61.300 -0.358 0.000 1.315 59 I CB 0.364 38.149 38.000 -0.358 0.000 1.223 59 I HN 0.457 nan 8.210 nan 0.000 0.441 60 P HA -0.174 nan 4.420 nan 0.000 0.217 60 P C 1.446 178.721 177.300 -0.042 0.000 1.148 60 P CA 1.600 64.661 63.100 -0.065 0.000 0.828 60 P CB 0.077 31.766 31.700 -0.017 0.000 0.783 61 A N -1.152 121.654 122.820 -0.024 0.000 1.929 61 A HA -0.107 4.212 4.320 -0.003 0.000 0.216 61 A C 2.131 179.784 177.584 0.114 0.000 1.176 61 A CA 1.159 53.251 52.037 0.091 0.000 0.628 61 A CB -1.444 17.689 19.000 0.223 0.000 0.816 61 A HN 0.122 nan 8.150 nan 0.000 0.444 62 L N -0.809 120.367 121.223 -0.079 0.000 2.072 62 L HA -0.128 4.210 4.340 -0.003 0.000 0.205 62 L C 3.088 179.868 176.870 -0.150 0.000 1.079 62 L CA 0.957 55.685 54.840 -0.186 0.000 0.752 62 L CB -0.485 41.144 42.059 -0.717 0.000 0.906 62 L HN 0.408 nan 8.230 nan 0.000 0.436 63 A N -0.442 122.270 122.820 -0.182 0.000 1.908 63 A HA -0.231 4.088 4.320 -0.003 0.000 0.218 63 A C 2.358 179.986 177.584 0.073 0.000 1.181 63 A CA 2.429 54.486 52.037 0.035 0.000 0.627 63 A CB -0.990 18.034 19.000 0.039 0.000 0.818 63 A HN 0.385 nan 8.150 nan 0.000 0.445 64 T N 0.469 115.049 114.554 0.043 0.000 2.665 64 T HA -0.142 4.206 4.350 -0.003 0.000 0.268 64 T C 1.776 176.512 174.700 0.059 0.000 1.035 64 T CA 1.704 63.834 62.100 0.050 0.000 1.151 64 T CB -0.393 68.500 68.868 0.043 0.000 0.862 64 T HN 0.398 nan 8.240 nan 0.000 0.438 65 L N 0.595 121.861 121.223 0.073 0.000 2.156 65 L HA -0.012 4.326 4.340 -0.003 0.000 0.208 65 L C 2.838 179.767 176.870 0.098 0.000 1.095 65 L CA 0.854 55.737 54.840 0.072 0.000 0.770 65 L CB -0.521 41.589 42.059 0.086 0.000 0.914 65 L HN 0.270 nan 8.230 nan 0.000 0.439 66 S N 0.111 115.897 115.700 0.143 0.000 2.383 66 S HA -0.146 4.322 4.470 -0.003 0.000 0.227 66 S C 2.137 176.810 174.600 0.122 0.000 1.026 66 S CA 1.172 59.479 58.200 0.178 0.000 0.981 66 S CB -0.038 63.348 63.200 0.310 0.000 0.818 66 S HN 0.416 nan 8.310 nan 0.000 0.472 67 A N 0.804 123.687 122.820 0.105 0.000 2.015 67 A HA 0.329 4.647 4.320 -0.003 0.000 0.219 67 A C 2.151 179.768 177.584 0.056 0.000 1.163 67 A CA 1.496 53.578 52.037 0.076 0.000 0.646 67 A CB -0.906 18.135 19.000 0.067 0.000 0.806 67 A HN 0.769 nan 8.150 nan 0.000 0.448 68 A N -0.823 122.029 122.820 0.053 0.000 2.278 68 A HA 0.223 4.541 4.320 -0.003 0.000 0.212 68 A C 0.686 178.292 177.584 0.037 0.000 1.213 68 A CA 0.353 52.412 52.037 0.037 0.000 0.840 68 A CB -0.460 18.557 19.000 0.029 0.000 0.866 68 A HN 0.503 nan 8.150 nan 0.000 0.489 69 N N -1.142 117.587 118.700 0.048 0.000 2.725 69 N HA -0.169 4.569 4.740 -0.003 0.000 0.249 69 N C 0.459 175.993 175.510 0.041 0.000 1.103 69 N CA 1.168 54.245 53.050 0.045 0.000 0.707 69 N CB -1.569 36.938 38.487 0.032 0.000 1.043 69 N HN 0.588 nan 8.380 nan 0.000 0.553 70 L N -0.819 120.433 121.223 0.047 0.000 2.513 70 L HA 0.221 4.559 4.340 -0.003 0.000 0.222 70 L C 1.027 177.928 176.870 0.052 0.000 1.096 70 L CA 0.410 55.271 54.840 0.035 0.000 0.857 70 L CB 0.120 42.190 42.059 0.018 0.000 1.026 70 L HN 0.083 nan 8.230 nan 0.000 0.469 71 L N 0.497 121.771 121.223 0.085 0.000 2.350 71 L HA 0.284 4.622 4.340 -0.003 0.000 0.275 71 L C 0.169 177.091 176.870 0.086 0.000 1.099 71 L CA -0.140 54.766 54.840 0.110 0.000 0.808 71 L CB 1.306 43.473 42.059 0.181 0.000 1.149 71 L HN 0.053 nan 8.230 nan 0.000 0.442 72 E N 4.587 124.834 120.200 0.079 0.000 2.191 72 E HA 0.337 4.685 4.350 -0.003 0.000 0.278 72 E C -2.343 174.289 176.600 0.052 0.000 0.972 72 E CA -2.079 54.355 56.400 0.056 0.000 0.804 72 E CB 1.519 31.247 29.700 0.048 0.000 1.110 72 E HN 0.267 nan 8.360 nan 0.000 0.394 73 P HA -0.012 nan 4.420 nan 0.000 0.267 73 P C -0.764 176.542 177.300 0.011 0.000 1.200 73 P CA 0.419 63.524 63.100 0.008 0.000 0.772 73 P CB 0.624 32.321 31.700 -0.005 0.000 0.855 74 L N 4.087 125.308 121.223 -0.004 0.000 2.334 74 L HA 0.489 4.828 4.340 -0.003 0.000 0.273 74 L C -1.730 175.132 176.870 -0.014 0.000 1.013 74 L CA -2.574 52.266 54.840 0.001 0.000 0.816 74 L CB 1.438 43.499 42.059 0.005 0.000 1.278 74 L HN 0.277 nan 8.230 nan 0.000 0.431 75 P HA -0.006 nan 4.420 nan 0.000 0.269 75 P C 0.240 177.527 177.300 -0.021 0.000 1.217 75 P CA -0.183 62.911 63.100 -0.009 0.000 0.783 75 P CB 0.987 32.688 31.700 0.001 0.000 0.898 76 A N 2.609 125.415 122.820 -0.023 0.000 1.908 76 A HA -0.203 4.116 4.320 -0.003 0.000 0.218 76 A C 2.352 179.920 177.584 -0.027 0.000 1.181 76 A CA 2.391 54.410 52.037 -0.030 0.000 0.627 76 A CB -1.700 17.284 19.000 -0.026 0.000 0.818 76 A HN 0.710 nan 8.150 nan 0.000 0.445 77 S N -0.670 115.020 115.700 -0.018 0.000 2.359 77 S HA -0.226 4.243 4.470 -0.003 0.000 0.223 77 S C 1.906 176.494 174.600 -0.021 0.000 1.039 77 S CA 2.143 60.333 58.200 -0.016 0.000 1.042 77 S CB -1.484 61.711 63.200 -0.008 0.000 0.915 77 S HN 0.494 nan 8.310 nan 0.000 0.439 78 T N 2.660 117.204 114.554 -0.016 0.000 2.652 78 T HA 0.033 4.382 4.350 -0.003 0.000 0.267 78 T C 1.774 176.457 174.700 -0.029 0.000 1.039 78 T CA 1.775 63.864 62.100 -0.018 0.000 1.153 78 T CB -0.562 68.302 68.868 -0.007 0.000 0.863 78 T HN 0.412 nan 8.240 nan 0.000 0.428 79 I N 1.310 121.859 120.570 -0.036 0.000 2.394 79 I HA -0.116 4.052 4.170 -0.003 0.000 0.251 79 I C 2.170 178.258 176.117 -0.048 0.000 1.136 79 I CA 0.792 62.061 61.300 -0.051 0.000 1.425 79 I CB -0.308 37.645 38.000 -0.078 0.000 1.079 79 I HN 0.197 nan 8.210 nan 0.000 0.425 80 N N 0.727 119.402 118.700 -0.041 0.000 2.520 80 N HA -0.126 4.612 4.740 -0.003 0.000 0.185 80 N C 1.558 177.051 175.510 -0.028 0.000 1.068 80 N CA 0.691 53.721 53.050 -0.033 0.000 0.911 80 N CB -0.049 38.422 38.487 -0.026 0.000 0.961 80 N HN 0.387 nan 8.380 nan 0.000 0.446 81 E N 0.101 120.279 120.200 -0.036 0.000 2.058 81 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 81 E C 1.475 178.059 176.600 -0.026 0.000 0.997 81 E CA 1.379 57.751 56.400 -0.047 0.000 0.801 81 E CB -0.387 29.279 29.700 -0.057 0.000 0.746 81 E HN 0.493 nan 8.360 nan 0.000 0.450 82 T N -0.872 113.672 114.554 -0.017 0.000 3.186 82 T HA 0.199 4.548 4.350 -0.003 0.000 0.257 82 T C 0.784 175.483 174.700 -0.001 0.000 1.029 82 T CA -0.552 61.550 62.100 0.004 0.000 0.916 82 T CB 0.326 69.202 68.868 0.012 0.000 1.041 82 T HN -0.192 nan 8.240 nan 0.000 0.562 83 R N 1.721 122.215 120.500 -0.011 0.000 2.619 83 R HA 0.450 4.788 4.340 -0.003 0.000 0.268 83 R C 0.639 176.936 176.300 -0.005 0.000 0.990 83 R CA 0.961 57.049 56.100 -0.019 0.000 1.092 83 R CB -0.146 30.145 30.300 -0.016 0.000 0.935 83 R HN 0.688 nan 8.270 nan 0.000 0.415 84 G N 1.765 110.554 108.800 -0.017 0.000 2.380 84 G HA2 0.052 4.010 3.960 -0.003 0.000 0.305 84 G HA3 0.052 4.010 3.960 -0.003 0.000 0.305 84 G C -1.400 173.491 174.900 -0.016 0.000 1.672 84 G CA -0.940 44.158 45.100 -0.004 0.000 0.904 84 G HN 0.269 nan 8.290 nan 0.000 0.686 85 K N 0.739 121.136 120.400 -0.006 0.000 2.453 85 K HA 0.470 4.788 4.320 -0.003 0.000 0.280 85 K C 1.479 178.079 176.600 0.000 0.000 1.045 85 K CA 1.882 58.164 56.287 -0.007 0.000 1.059 85 K CB 0.462 32.963 32.500 0.001 0.000 0.901 85 K HN 1.960 nan 8.250 nan 0.000 0.475 86 G N 1.815 110.605 108.800 -0.016 0.000 2.308 86 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.221 86 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.221 86 G C -0.210 174.624 174.900 -0.109 0.000 1.032 86 G CA -0.127 44.971 45.100 -0.003 0.000 0.623 86 G HN 0.504 nan 8.290 nan 0.000 0.506 87 V N 4.050 123.873 119.914 -0.152 0.000 2.409 87 V HA 0.310 4.428 4.120 -0.003 0.000 0.270 87 V C -1.215 174.689 176.094 -0.317 0.000 1.019 87 V CA -0.585 61.510 62.300 -0.342 0.000 1.066 87 V CB 0.542 32.275 31.823 -0.149 0.000 1.021 87 V HN 0.256 nan 8.190 nan 0.000 0.476 88 P HA -0.015 nan 4.420 nan 0.000 0.263 88 P C -0.598 176.653 177.300 -0.081 0.000 1.162 88 P CA 0.483 63.511 63.100 -0.120 0.000 0.758 88 P CB 0.312 32.021 31.700 0.014 0.000 0.773 89 V N 2.380 122.199 119.914 -0.159 0.000 2.604 89 V HA 0.596 4.714 4.120 -0.003 0.000 0.305 89 V C 0.190 175.890 176.094 -0.657 0.000 1.043 89 V CA -1.074 61.004 62.300 -0.371 0.000 0.888 89 V CB 1.899 33.584 31.823 -0.230 0.000 0.995 89 V HN 0.602 nan 8.190 nan 0.000 0.429 90 A N 2.887 125.061 122.820 -1.077 0.000 2.350 90 A HA 0.637 4.955 4.320 -0.003 0.000 0.293 90 A C 1.399 178.685 177.584 -0.496 0.000 1.231 90 A CA 0.304 51.637 52.037 -1.172 0.000 0.883 90 A CB 0.536 18.591 19.000 -1.574 0.000 1.133 90 A HN 1.418 nan 8.150 nan 0.000 0.533 91 A N 3.022 125.678 122.820 -0.273 0.000 2.024 91 A HA -0.111 4.207 4.320 -0.003 0.000 0.220 91 A C 1.618 179.126 177.584 -0.126 0.000 1.164 91 A CA 1.593 53.543 52.037 -0.145 0.000 0.643 91 A CB -0.171 18.793 19.000 -0.060 0.000 0.806 91 A HN 0.756 nan 8.150 nan 0.000 0.451 92 K N -0.750 119.568 120.400 -0.138 0.000 2.440 92 K HA 0.173 4.492 4.320 -0.003 0.000 0.206 92 K C -0.528 175.999 176.600 -0.122 0.000 1.025 92 K CA -0.138 56.095 56.287 -0.090 0.000 1.135 92 K CB 0.302 32.784 32.500 -0.030 0.000 0.856 92 K HN 0.423 nan 8.250 nan 0.000 0.502 93 K N 2.007 122.281 120.400 -0.210 0.000 3.078 93 K HA -0.171 4.148 4.320 -0.003 0.000 0.261 93 K C -0.219 176.289 176.600 -0.154 0.000 0.947 93 K CA 1.188 57.347 56.287 -0.213 0.000 0.702 93 K CB -1.123 31.297 32.500 -0.133 0.000 1.318 93 K HN 0.437 nan 8.250 nan 0.000 0.473 94 D N -0.394 119.905 120.400 -0.169 0.000 2.479 94 D HA 0.043 4.681 4.640 -0.003 0.000 0.218 94 D C 0.261 176.652 176.300 0.151 0.000 1.177 94 D CA -0.280 53.720 54.000 0.001 0.000 0.830 94 D CB -0.096 40.747 40.800 0.072 0.000 1.014 94 D HN 0.489 nan 8.370 nan 0.000 0.503 95 W N -0.291 121.015 121.300 0.011 0.000 3.275 95 W HA 0.592 5.250 4.660 -0.003 0.000 0.306 95 W C -2.230 174.281 176.519 -0.014 0.000 1.259 95 W CA -1.155 56.194 57.345 0.007 0.000 1.194 95 W CB 0.486 29.955 29.460 0.016 0.000 1.375 95 W HN -0.330 nan 8.180 nan 0.000 0.564 96 V N 1.816 121.976 119.914 0.409 0.000 2.735 96 V HA 0.702 4.820 4.120 -0.003 0.000 0.310 96 V C 0.391 176.682 176.094 0.329 0.000 1.061 96 V CA -0.847 61.605 62.300 0.254 0.000 0.913 96 V CB 1.018 32.890 31.823 0.081 0.000 1.005 96 V HN 0.767 nan 8.190 nan 0.000 0.428 97 A N 3.401 126.387 122.820 0.278 0.000 2.388 97 A HA 0.745 5.063 4.320 -0.003 0.000 0.257 97 A C 0.438 178.094 177.584 0.121 0.000 1.095 97 A CA -0.068 52.091 52.037 0.204 0.000 0.791 97 A CB 0.409 19.480 19.000 0.119 0.000 1.029 97 A HN 0.909 nan 8.150 nan 0.000 0.489 98 L N 1.020 122.314 121.223 0.118 0.000 2.641 98 L HA 0.186 4.524 4.340 -0.003 0.000 0.207 98 L C 1.020 177.953 176.870 0.104 0.000 1.049 98 L CA 0.780 55.670 54.840 0.085 0.000 0.866 98 L CB -0.037 42.066 42.059 0.072 0.000 1.264 98 L HN 0.831 nan 8.230 nan 0.000 0.483 99 S N -1.129 114.646 115.700 0.123 0.000 2.851 99 S HA 0.867 5.335 4.470 -0.003 0.000 0.313 99 S C -0.454 174.227 174.600 0.136 0.000 1.163 99 S CA -0.303 57.969 58.200 0.120 0.000 0.850 99 S CB 2.051 65.283 63.200 0.053 0.000 1.245 99 S HN 0.105 nan 8.310 nan 0.000 0.558 100 G N -0.350 108.500 108.800 0.083 0.000 2.718 100 G HA2 0.645 4.603 3.960 -0.003 0.000 0.295 100 G HA3 0.645 4.603 3.960 -0.003 0.000 0.295 100 G C -1.786 173.150 174.900 0.060 0.000 1.421 100 G CA -0.967 44.101 45.100 -0.052 0.000 0.902 100 G HN 0.658 nan 8.290 nan 0.000 0.501 101 R N 0.102 120.599 120.500 -0.007 0.000 2.637 101 R HA 0.741 5.079 4.340 -0.003 0.000 0.291 101 R C -0.563 175.796 176.300 0.099 0.000 0.963 101 R CA -0.680 55.510 56.100 0.150 0.000 0.901 101 R CB 2.233 32.630 30.300 0.161 0.000 1.160 101 R HN 0.473 nan 8.270 nan 0.000 0.457 102 S N 1.084 116.914 115.700 0.217 0.000 2.513 102 S HA 0.422 4.890 4.470 -0.003 0.000 0.299 102 S C -0.583 174.068 174.600 0.086 0.000 1.087 102 S CA -0.840 57.435 58.200 0.125 0.000 1.012 102 S CB 0.985 64.305 63.200 0.201 0.000 1.044 102 S HN 0.370 nan 8.310 nan 0.000 0.485 103 R N 2.016 122.521 120.500 0.008 0.000 2.438 103 R HA 0.514 4.852 4.340 -0.003 0.000 0.287 103 R C -0.198 176.018 176.300 -0.139 0.000 1.077 103 R CA -0.076 55.999 56.100 -0.040 0.000 1.034 103 R CB 0.884 31.159 30.300 -0.042 0.000 0.993 103 R HN 0.620 nan 8.270 nan 0.000 0.459 104 V N -0.909 118.890 119.914 -0.192 0.000 3.226 104 V HA 0.559 4.677 4.120 -0.003 0.000 0.304 104 V C -0.863 175.074 176.094 -0.261 0.000 1.336 104 V CA -1.016 61.073 62.300 -0.352 0.000 1.066 104 V CB 2.395 33.891 31.823 -0.545 0.000 1.087 104 V HN 0.285 nan 8.190 nan 0.000 0.451 105 V N 1.524 121.268 119.914 -0.284 0.000 2.350 105 V HA 0.518 4.636 4.120 -0.003 0.000 0.285 105 V C -0.050 175.967 176.094 -0.128 0.000 1.014 105 V CA -0.505 61.662 62.300 -0.222 0.000 0.831 105 V CB 1.390 33.069 31.823 -0.240 0.000 1.000 105 V HN 0.886 nan 8.190 nan 0.000 0.433 106 V N 8.088 127.935 119.914 -0.111 0.000 2.498 106 V HA 0.620 4.739 4.120 -0.003 0.000 0.279 106 V C -0.739 175.392 176.094 0.061 0.000 1.048 106 V CA -0.044 62.215 62.300 -0.068 0.000 0.967 106 V CB 1.084 32.856 31.823 -0.085 0.000 0.988 106 V HN 0.845 nan 8.190 nan 0.000 0.473 107 Y N 3.157 123.407 120.300 -0.082 0.000 2.553 107 Y HA 0.634 5.182 4.550 -0.003 0.000 0.347 107 Y C -0.605 175.321 175.900 0.043 0.000 1.019 107 Y CA -2.122 55.974 58.100 -0.008 0.000 1.032 107 Y CB 1.209 39.679 38.460 0.017 0.000 1.284 107 Y HN 0.539 nan 8.280 nan 0.000 0.466 108 D N 2.219 122.683 120.400 0.106 0.000 2.359 108 D HA 0.069 4.707 4.640 -0.003 0.000 0.250 108 D C 1.197 177.550 176.300 0.088 0.000 1.264 108 D CA 0.488 54.523 54.000 0.059 0.000 0.911 108 D CB 1.148 42.004 40.800 0.094 0.000 1.056 108 D HN 0.827 nan 8.370 nan 0.000 0.499 109 T N 1.586 116.123 114.554 -0.027 0.000 2.996 109 T HA -0.155 4.193 4.350 -0.003 0.000 0.271 109 T C 1.657 176.420 174.700 0.104 0.000 1.126 109 T CA 0.769 62.904 62.100 0.058 0.000 1.103 109 T CB -0.045 68.831 68.868 0.013 0.000 0.870 109 T HN 0.355 nan 8.240 nan 0.000 0.528 110 R N 1.612 122.154 120.500 0.070 0.000 2.148 110 R HA 0.067 4.405 4.340 -0.003 0.000 0.223 110 R C 2.111 178.445 176.300 0.057 0.000 1.088 110 R CA 1.263 57.383 56.100 0.034 0.000 0.985 110 R CB -0.059 30.226 30.300 -0.026 0.000 0.880 110 R HN 0.635 nan 8.270 nan 0.000 0.451 111 K N -0.807 119.649 120.400 0.093 0.000 2.533 111 K HA 0.245 4.563 4.320 -0.003 0.000 0.202 111 K C -0.362 176.316 176.600 0.129 0.000 1.096 111 K CA -0.045 56.296 56.287 0.090 0.000 1.056 111 K CB 0.846 33.389 32.500 0.070 0.000 0.890 111 K HN -0.019 nan 8.250 nan 0.000 0.552 112 L N 0.769 122.113 121.223 0.201 0.000 2.472 112 L HA 0.417 4.755 4.340 -0.003 0.000 0.260 112 L C -1.203 175.843 176.870 0.294 0.000 0.963 112 L CA -0.911 54.073 54.840 0.240 0.000 0.829 112 L CB 2.304 44.560 42.059 0.328 0.000 1.348 112 L HN 0.048 nan 8.230 nan 0.000 0.408 113 S N -0.143 115.646 115.700 0.148 0.000 2.568 113 S HA 0.325 4.794 4.470 -0.003 0.000 0.293 113 S C 0.544 175.113 174.600 -0.053 0.000 1.089 113 S CA -0.502 57.775 58.200 0.128 0.000 0.945 113 S CB 1.846 65.107 63.200 0.102 0.000 1.077 113 S HN 0.686 nan 8.310 nan 0.000 0.485 114 E N 2.477 122.630 120.200 -0.078 0.000 2.136 114 E HA -0.238 4.110 4.350 -0.003 0.000 0.202 114 E C 1.749 178.311 176.600 -0.062 0.000 1.019 114 E CA 1.977 58.294 56.400 -0.138 0.000 0.819 114 E CB -0.252 29.432 29.700 -0.027 0.000 0.739 114 E HN 0.801 nan 8.360 nan 0.000 0.458 115 K N 0.553 120.948 120.400 -0.007 0.000 2.286 115 K HA -0.158 4.160 4.320 -0.003 0.000 0.203 115 K C 1.356 177.967 176.600 0.019 0.000 1.045 115 K CA 1.743 58.037 56.287 0.012 0.000 0.935 115 K CB -0.017 32.496 32.500 0.022 0.000 0.737 115 K HN 0.022 nan 8.250 nan 0.000 0.460 116 D N 0.866 121.279 120.400 0.022 0.000 2.183 116 D HA 0.005 4.643 4.640 -0.003 0.000 0.205 116 D C 0.504 176.907 176.300 0.172 0.000 0.962 116 D CA 0.375 54.420 54.000 0.075 0.000 0.849 116 D CB -0.074 40.774 40.800 0.081 0.000 0.978 116 D HN 0.077 nan 8.370 nan 0.000 0.488 117 L N 2.180 123.453 121.223 0.083 0.000 2.483 117 L HA -0.009 4.330 4.340 -0.003 0.000 0.275 117 L C 0.938 177.818 176.870 0.017 0.000 1.220 117 L CA 0.314 55.203 54.840 0.083 0.000 0.833 117 L CB 0.199 42.194 42.059 -0.107 0.000 1.102 117 L HN -0.169 nan 8.230 nan 0.000 0.490 118 E N 2.066 122.169 120.200 -0.162 0.000 2.398 118 E HA 0.032 4.380 4.350 -0.003 0.000 0.263 118 E C 0.415 176.899 176.600 -0.193 0.000 1.046 118 E CA -0.170 56.041 56.400 -0.316 0.000 0.908 118 E CB 0.518 29.659 29.700 -0.931 0.000 0.963 118 E HN 0.253 nan 8.360 nan 0.000 0.431 119 K N 0.323 120.647 120.400 -0.126 0.000 2.458 119 K HA 0.097 4.415 4.320 -0.003 0.000 0.194 119 K C 0.273 176.827 176.600 -0.077 0.000 1.024 119 K CA 0.058 56.306 56.287 -0.065 0.000 1.108 119 K CB 0.294 32.798 32.500 0.006 0.000 0.846 119 K HN 0.229 nan 8.250 nan 0.000 0.518 120 S N -0.265 115.354 115.700 -0.136 0.000 2.592 120 S HA 0.157 4.625 4.470 -0.003 0.000 0.275 120 S C 0.549 175.066 174.600 -0.138 0.000 1.169 120 S CA -0.581 57.550 58.200 -0.115 0.000 0.958 120 S CB 1.593 64.736 63.200 -0.095 0.000 1.095 120 S HN -0.133 nan 8.310 nan 0.000 0.471 121 V N 6.172 126.066 119.914 -0.032 0.000 2.546 121 V HA -0.124 3.994 4.120 -0.003 0.000 0.254 121 V C 1.836 178.045 176.094 0.191 0.000 1.076 121 V CA 2.238 64.641 62.300 0.172 0.000 1.087 121 V CB -0.592 31.247 31.823 0.027 0.000 0.674 121 V HN 0.855 nan 8.190 nan 0.000 0.470 122 L N -0.034 121.143 121.223 -0.078 0.000 2.275 122 L HA -0.092 4.246 4.340 -0.003 0.000 0.215 122 L C 1.691 178.640 176.870 0.131 0.000 1.119 122 L CA 1.324 56.146 54.840 -0.031 0.000 0.790 122 L CB -0.604 41.367 42.059 -0.147 0.000 0.919 122 L HN 0.400 nan 8.230 nan 0.000 0.443 123 N N -1.489 117.179 118.700 -0.053 0.000 2.449 123 N HA -0.061 4.677 4.740 -0.003 0.000 0.191 123 N C 0.991 176.386 175.510 -0.191 0.000 1.161 123 N CA 0.289 53.274 53.050 -0.110 0.000 0.863 123 N CB 0.020 38.401 38.487 -0.177 0.000 0.980 123 N HN 0.256 nan 8.380 nan 0.000 0.458 124 Y N 0.276 120.560 120.300 -0.026 0.000 2.490 124 Y HA 0.287 4.835 4.550 -0.003 0.000 0.285 124 Y C 1.360 177.265 175.900 0.010 0.000 1.117 124 Y CA -0.293 57.672 58.100 -0.226 0.000 1.262 124 Y CB 0.085 38.384 38.460 -0.268 0.000 1.043 124 Y HN -0.016 nan 8.280 nan 0.000 0.553 125 A N 1.138 124.092 122.820 0.224 0.000 3.077 125 A HA 0.432 4.750 4.320 -0.003 0.000 0.255 125 A C 0.331 178.022 177.584 0.178 0.000 1.728 125 A CA 0.491 52.649 52.037 0.201 0.000 1.383 125 A CB -1.418 17.674 19.000 0.152 0.000 1.097 125 A HN 0.270 nan 8.150 nan 0.000 0.634 126 T N -4.019 110.506 114.554 -0.049 0.000 2.787 126 T HA 0.564 4.912 4.350 -0.003 0.000 0.297 126 T C -2.643 171.463 174.700 -0.990 0.000 1.221 126 T CA -1.338 60.497 62.100 -0.442 0.000 1.006 126 T CB 1.335 70.140 68.868 -0.105 0.000 1.328 126 T HN -0.100 nan 8.240 nan 0.000 0.509 127 P HA -0.053 nan 4.420 nan 0.000 0.218 127 P C 1.433 178.553 177.300 -0.299 0.000 1.148 127 P CA 1.017 63.755 63.100 -0.602 0.000 0.822 127 P CB 0.098 31.639 31.700 -0.264 0.000 0.784 128 K N -1.225 119.024 120.400 -0.252 0.000 2.152 128 K HA -0.158 4.160 4.320 -0.003 0.000 0.206 128 K C 0.494 176.815 176.600 -0.465 0.000 1.048 128 K CA 1.311 57.400 56.287 -0.330 0.000 0.933 128 K CB -0.311 31.985 32.500 -0.340 0.000 0.721 128 K HN 0.189 nan 8.250 nan 0.000 0.447 129 W N 1.819 123.076 121.300 -0.073 0.000 3.015 129 W HA 0.221 4.882 4.660 0.001 0.000 0.429 129 W C -0.322 176.225 176.519 0.047 0.000 0.976 129 W CA -0.918 56.442 57.345 0.026 0.000 2.086 129 W CB 0.323 29.854 29.460 0.119 0.000 1.125 129 W HN -0.168 nan 8.180 nan 0.000 0.721 130 K N 2.004 122.481 120.400 0.129 0.000 2.436 130 K HA -0.029 4.289 4.320 -0.003 0.000 0.282 130 K C 0.811 177.502 176.600 0.152 0.000 1.044 130 K CA 0.645 57.044 56.287 0.186 0.000 1.028 130 K CB -0.125 32.471 32.500 0.160 0.000 0.919 130 K HN 0.157 nan 8.250 nan 0.000 0.474 131 N N 3.163 121.964 118.700 0.170 0.000 2.741 131 N HA -0.215 4.524 4.740 -0.003 0.000 0.251 131 N C -0.278 175.328 175.510 0.159 0.000 1.112 131 N CA 1.284 54.414 53.050 0.133 0.000 0.750 131 N CB -0.759 37.779 38.487 0.085 0.000 1.119 131 N HN 0.756 nan 8.380 nan 0.000 0.561 132 R N -0.725 119.917 120.500 0.236 0.000 2.469 132 R HA 0.326 4.664 4.340 -0.003 0.000 0.250 132 R C -0.025 176.493 176.300 0.364 0.000 0.909 132 R CA -0.175 56.108 56.100 0.307 0.000 1.050 132 R CB 0.996 31.513 30.300 0.362 0.000 1.256 132 R HN 0.126 nan 8.270 nan 0.000 0.550 133 I N 0.487 121.237 120.570 0.298 0.000 2.499 133 I HA 0.463 4.631 4.170 -0.003 0.000 0.288 133 I C -0.475 175.751 176.117 0.181 0.000 1.048 133 I CA -0.674 60.719 61.300 0.155 0.000 1.062 133 I CB 1.787 39.805 38.000 0.030 0.000 1.238 133 I HN 0.027 nan 8.210 nan 0.000 0.426 134 G N 5.916 114.817 108.800 0.168 0.000 2.471 134 G HA2 0.639 4.597 3.960 -0.003 0.000 0.332 134 G HA3 0.639 4.597 3.960 -0.003 0.000 0.332 134 G C -1.706 173.336 174.900 0.236 0.000 1.176 134 G CA -0.396 44.881 45.100 0.294 0.000 0.949 134 G HN 0.680 nan 8.290 nan 0.000 0.488 135 Y N -2.318 117.977 120.300 -0.008 0.000 2.670 135 Y HA 0.654 5.202 4.550 -0.003 0.000 0.334 135 Y C -1.089 174.652 175.900 -0.266 0.000 1.185 135 Y CA -1.868 56.108 58.100 -0.206 0.000 1.053 135 Y CB 1.347 39.576 38.460 -0.385 0.000 1.298 135 Y HN 0.398 nan 8.280 nan 0.000 0.459 136 V N 3.135 122.801 119.914 -0.413 0.000 2.250 136 V HA 0.276 4.394 4.120 -0.003 0.000 0.268 136 V C -1.769 174.005 176.094 -0.535 0.000 1.043 136 V CA -1.477 60.581 62.300 -0.403 0.000 0.814 136 V CB 0.868 32.557 31.823 -0.223 0.000 1.072 136 V HN 0.802 nan 8.190 nan 0.000 0.451 137 P HA -0.156 nan 4.420 nan 0.000 0.218 137 P C 1.236 178.485 177.300 -0.085 0.000 1.148 137 P CA 1.669 64.541 63.100 -0.381 0.000 0.822 137 P CB 0.117 31.703 31.700 -0.189 0.000 0.784 138 T N -4.162 110.339 114.554 -0.089 0.000 3.169 138 T HA 0.110 4.458 4.350 -0.003 0.000 0.250 138 T C 0.916 175.633 174.700 0.029 0.000 1.111 138 T CA -0.304 61.791 62.100 -0.009 0.000 1.010 138 T CB -0.693 68.155 68.868 -0.032 0.000 0.984 138 T HN 0.027 nan 8.240 nan 0.000 0.537 139 S N 0.312 116.038 115.700 0.043 0.000 2.548 139 S HA 0.486 4.955 4.470 -0.003 0.000 0.277 139 S C 1.740 176.430 174.600 0.149 0.000 1.315 139 S CA -0.185 58.066 58.200 0.086 0.000 1.050 139 S CB 0.709 63.952 63.200 0.073 0.000 0.918 139 S HN 0.425 nan 8.310 nan 0.000 0.497 140 G N 3.302 112.172 108.800 0.115 0.000 2.408 140 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.217 140 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.217 140 G C 1.508 176.480 174.900 0.121 0.000 1.150 140 G CA 0.719 45.883 45.100 0.108 0.000 0.776 140 G HN 0.967 nan 8.290 nan 0.000 0.542 141 A N 0.316 123.220 122.820 0.140 0.000 1.929 141 A HA 0.142 4.460 4.320 -0.003 0.000 0.216 141 A C 2.117 179.796 177.584 0.158 0.000 1.176 141 A CA 1.308 53.424 52.037 0.132 0.000 0.628 141 A CB -0.499 18.582 19.000 0.135 0.000 0.816 141 A HN 0.346 nan 8.150 nan 0.000 0.444 142 F N 0.097 120.085 119.950 0.063 0.000 2.171 142 F HA -0.143 4.382 4.527 -0.003 0.000 0.300 142 F C 1.826 177.692 175.800 0.111 0.000 1.090 142 F CA 1.582 59.643 58.000 0.102 0.000 1.293 142 F CB -0.256 38.802 39.000 0.096 0.000 1.013 142 F HN 0.204 nan 8.300 nan 0.000 0.486 143 L N 0.583 121.887 121.223 0.135 0.000 2.017 143 L HA -0.184 4.155 4.340 -0.003 0.000 0.208 143 L C 2.343 179.197 176.870 -0.027 0.000 1.073 143 L CA 1.830 56.694 54.840 0.040 0.000 0.745 143 L CB -0.896 41.214 42.059 0.084 0.000 0.894 143 L HN 0.051 nan 8.230 nan 0.000 0.432 144 E N -0.712 119.489 120.200 0.002 0.000 2.209 144 E HA -0.284 4.064 4.350 -0.003 0.000 0.196 144 E C 2.069 178.632 176.600 -0.062 0.000 0.993 144 E CA 1.119 57.511 56.400 -0.014 0.000 0.819 144 E CB -0.057 29.649 29.700 0.011 0.000 0.745 144 E HN 0.572 nan 8.360 nan 0.000 0.477 145 Q N 0.720 120.456 119.800 -0.106 0.000 2.123 145 Q HA -0.037 4.301 4.340 -0.003 0.000 0.199 145 Q C 2.069 177.928 176.000 -0.237 0.000 0.966 145 Q CA 0.959 56.654 55.803 -0.180 0.000 0.845 145 Q CB -0.170 28.456 28.738 -0.186 0.000 0.907 145 Q HN 0.277 nan 8.270 nan 0.000 0.439 146 I N -0.649 119.796 120.570 -0.208 0.000 2.179 146 I HA -0.250 3.918 4.170 -0.003 0.000 0.242 146 I C 2.014 178.063 176.117 -0.113 0.000 1.088 146 I CA 0.906 62.118 61.300 -0.147 0.000 1.357 146 I CB -0.289 37.636 38.000 -0.125 0.000 1.051 146 I HN 0.067 nan 8.210 nan 0.000 0.409 147 V N 1.094 120.960 119.914 -0.080 0.000 2.392 147 V HA -0.319 3.800 4.120 -0.003 0.000 0.249 147 V C 2.657 178.726 176.094 -0.041 0.000 1.059 147 V CA 2.078 64.357 62.300 -0.036 0.000 1.051 147 V CB -0.988 30.829 31.823 -0.009 0.000 0.658 147 V HN 0.513 nan 8.190 nan 0.000 0.455 148 A N -0.320 122.455 122.820 -0.075 0.000 1.929 148 A HA -0.091 4.228 4.320 -0.003 0.000 0.216 148 A C 2.142 179.660 177.584 -0.109 0.000 1.176 148 A CA 1.519 53.508 52.037 -0.079 0.000 0.628 148 A CB -0.457 18.487 19.000 -0.093 0.000 0.816 148 A HN 0.520 nan 8.150 nan 0.000 0.444 149 I N -0.457 120.012 120.570 -0.168 0.000 2.394 149 I HA -0.179 3.989 4.170 -0.003 0.000 0.251 149 I C 2.244 178.300 176.117 -0.101 0.000 1.136 149 I CA 0.784 61.967 61.300 -0.193 0.000 1.425 149 I CB -0.261 37.550 38.000 -0.316 0.000 1.079 149 I HN 0.132 nan 8.210 nan 0.000 0.425 150 V N 1.105 120.985 119.914 -0.056 0.000 2.295 150 V HA -0.273 3.846 4.120 -0.003 0.000 0.246 150 V C 2.378 178.476 176.094 0.007 0.000 1.049 150 V CA 1.865 64.168 62.300 0.006 0.000 1.024 150 V CB -0.632 31.233 31.823 0.071 0.000 0.648 150 V HN 0.396 nan 8.190 nan 0.000 0.447 151 K N -0.349 120.049 120.400 -0.003 0.000 2.148 151 K HA -0.023 4.295 4.320 -0.003 0.000 0.204 151 K C 1.965 178.556 176.600 -0.015 0.000 1.050 151 K CA 1.131 57.417 56.287 -0.001 0.000 0.942 151 K CB -0.123 32.378 32.500 0.002 0.000 0.724 151 K HN 0.384 nan 8.250 nan 0.000 0.446 152 L N 0.100 121.302 121.223 -0.035 0.000 2.253 152 L HA 0.002 4.340 4.340 -0.003 0.000 0.205 152 L C 1.749 178.594 176.870 -0.042 0.000 1.078 152 L CA 0.659 55.475 54.840 -0.041 0.000 0.805 152 L CB 0.115 42.136 42.059 -0.062 0.000 0.963 152 L HN -0.043 nan 8.230 nan 0.000 0.459 153 K N -0.109 120.261 120.400 -0.050 0.000 2.402 153 K HA 0.387 4.705 4.320 -0.003 0.000 0.203 153 K C 0.509 177.097 176.600 -0.020 0.000 1.077 153 K CA 0.656 56.917 56.287 -0.042 0.000 1.051 153 K CB 1.427 33.887 32.500 -0.067 0.000 0.907 153 K HN 0.220 nan 8.250 nan 0.000 0.554 154 G N 1.779 110.574 108.800 -0.008 0.000 2.619 154 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.686 154 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.686 154 G C 0.362 175.281 174.900 0.032 0.000 1.256 154 G CA -0.048 45.060 45.100 0.014 0.000 0.826 154 G HN 0.093 nan 8.290 nan 0.000 0.619 155 E N 0.095 120.333 120.200 0.064 0.000 2.106 155 E HA 0.014 4.362 4.350 -0.003 0.000 0.192 155 E C 2.708 179.348 176.600 0.066 0.000 0.984 155 E CA 1.720 58.179 56.400 0.099 0.000 0.806 155 E CB -0.250 29.551 29.700 0.169 0.000 0.750 155 E HN 1.110 nan 8.360 nan 0.000 0.458 156 A N 1.203 124.054 122.820 0.051 0.000 1.978 156 A HA -0.120 4.198 4.320 -0.003 0.000 0.220 156 A C 2.346 179.958 177.584 0.046 0.000 1.170 156 A CA 1.769 53.834 52.037 0.045 0.000 0.636 156 A CB -0.626 18.395 19.000 0.035 0.000 0.810 156 A HN 0.421 nan 8.150 nan 0.000 0.448 157 A N -0.423 122.417 122.820 0.034 0.000 1.929 157 A HA 0.286 4.604 4.320 -0.003 0.000 0.216 157 A C 2.442 180.059 177.584 0.056 0.000 1.176 157 A CA 1.681 53.735 52.037 0.029 0.000 0.628 157 A CB -0.803 18.189 19.000 -0.013 0.000 0.816 157 A HN 0.970 nan 8.150 nan 0.000 0.444 158 A N -0.618 122.228 122.820 0.043 0.000 1.929 158 A HA 0.056 4.374 4.320 -0.003 0.000 0.216 158 A C 2.057 179.723 177.584 0.136 0.000 1.176 158 A CA 1.572 53.655 52.037 0.078 0.000 0.628 158 A CB -0.478 18.529 19.000 0.012 0.000 0.816 158 A HN 0.583 nan 8.150 nan 0.000 0.444 159 L N -0.098 121.176 121.223 0.084 0.000 2.156 159 L HA -0.021 4.317 4.340 -0.003 0.000 0.208 159 L C 2.179 179.100 176.870 0.085 0.000 1.095 159 L CA 2.309 57.190 54.840 0.069 0.000 0.770 159 L CB -0.525 41.563 42.059 0.048 0.000 0.914 159 L HN 0.442 nan 8.230 nan 0.000 0.439 160 K N -1.662 118.803 120.400 0.107 0.000 2.057 160 K HA -0.255 4.063 4.320 -0.003 0.000 0.206 160 K C 2.107 178.810 176.600 0.172 0.000 1.050 160 K CA 1.698 58.055 56.287 0.116 0.000 0.935 160 K CB -0.494 32.071 32.500 0.110 0.000 0.715 160 K HN 0.427 nan 8.250 nan 0.000 0.439 161 W N 1.728 123.024 121.300 -0.006 0.000 2.354 161 W HA -0.171 4.487 4.660 -0.003 0.000 0.315 161 W C 1.593 178.102 176.519 -0.017 0.000 1.206 161 W CA 1.424 58.764 57.345 -0.009 0.000 1.290 161 W CB -0.559 28.879 29.460 -0.037 0.000 1.152 161 W HN 0.004 nan 8.180 nan 0.000 0.489 162 L N 0.558 121.795 121.223 0.024 0.000 2.012 162 L HA -0.280 4.058 4.340 -0.003 0.000 0.210 162 L C 2.590 179.359 176.870 -0.169 0.000 1.073 162 L CA 1.885 56.623 54.840 -0.170 0.000 0.748 162 L CB -0.964 41.081 42.059 -0.022 0.000 0.891 162 L HN -0.047 nan 8.230 nan 0.000 0.431 163 K N -0.268 120.090 120.400 -0.070 0.000 2.152 163 K HA -0.143 4.175 4.320 -0.003 0.000 0.206 163 K C 2.059 178.589 176.600 -0.117 0.000 1.048 163 K CA 1.253 57.494 56.287 -0.078 0.000 0.933 163 K CB -0.366 32.116 32.500 -0.029 0.000 0.721 163 K HN 0.437 nan 8.250 nan 0.000 0.447 164 G N 1.214 109.977 108.800 -0.062 0.000 2.404 164 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.215 164 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.215 164 G C 1.458 176.332 174.900 -0.042 0.000 1.174 164 G CA 0.347 45.469 45.100 0.037 0.000 0.780 164 G HN 0.100 nan 8.290 nan 0.000 0.537 165 L N 0.045 121.094 121.223 -0.290 0.000 2.141 165 L HA -0.013 4.325 4.340 -0.003 0.000 0.209 165 L C 2.749 179.376 176.870 -0.406 0.000 1.094 165 L CA 1.219 55.773 54.840 -0.477 0.000 0.763 165 L CB -0.239 41.228 42.059 -0.986 0.000 0.908 165 L HN 0.182 nan 8.230 nan 0.000 0.437 166 K N 1.011 121.223 120.400 -0.314 0.000 2.057 166 K HA -0.235 4.083 4.320 -0.003 0.000 0.206 166 K C 1.946 178.446 176.600 -0.167 0.000 1.050 166 K CA 1.669 57.853 56.287 -0.172 0.000 0.935 166 K CB -0.068 32.351 32.500 -0.136 0.000 0.715 166 K HN 0.109 nan 8.250 nan 0.000 0.439 167 E N -1.470 118.551 120.200 -0.298 0.000 2.371 167 E HA -0.046 4.302 4.350 -0.003 0.000 0.194 167 E C 0.786 177.085 176.600 -0.501 0.000 1.012 167 E CA 1.078 57.194 56.400 -0.472 0.000 0.860 167 E CB 0.043 29.293 29.700 -0.751 0.000 0.811 167 E HN 0.559 nan 8.360 nan 0.000 0.502 168 Y N -2.147 118.146 120.300 -0.010 0.000 2.512 168 Y HA 0.423 4.971 4.550 -0.003 0.000 0.268 168 Y C 1.268 177.204 175.900 0.061 0.000 1.102 168 Y CA -0.317 57.802 58.100 0.032 0.000 1.261 168 Y CB 0.442 38.939 38.460 0.062 0.000 1.250 168 Y HN 0.018 nan 8.280 nan 0.000 0.506 169 G N 1.046 109.956 108.800 0.183 0.000 2.522 169 G HA2 0.430 4.388 3.960 -0.003 0.000 0.304 169 G HA3 0.430 4.388 3.960 -0.003 0.000 0.304 169 G C -1.177 173.873 174.900 0.249 0.000 1.210 169 G CA -0.597 44.636 45.100 0.221 0.000 0.960 169 G HN -0.018 nan 8.290 nan 0.000 0.497 170 K N 1.012 121.519 120.400 0.179 0.000 2.323 170 K HA 0.428 4.746 4.320 -0.003 0.000 0.259 170 K C -2.473 173.767 176.600 -0.600 0.000 0.947 170 K CA -2.006 54.190 56.287 -0.153 0.000 0.819 170 K CB 2.352 34.730 32.500 -0.204 0.000 1.109 170 K HN 0.232 nan 8.250 nan 0.000 0.429 171 P HA 0.119 nan 4.420 nan 0.000 0.278 171 P C -1.391 175.295 177.300 -1.025 0.000 1.238 171 P CA -0.149 62.248 63.100 -1.172 0.000 0.794 171 P CB 0.598 31.825 31.700 -0.787 0.000 0.955 172 Y N -0.132 119.848 120.300 -0.534 0.000 2.477 172 Y HA 0.421 4.969 4.550 -0.003 0.000 0.347 172 Y C 1.515 177.238 175.900 -0.295 0.000 0.981 172 Y CA -0.718 57.180 58.100 -0.337 0.000 1.033 172 Y CB 1.726 40.009 38.460 -0.296 0.000 1.245 172 Y HN 0.411 nan 8.280 nan 0.000 0.455 173 A N 2.020 124.808 122.820 -0.054 0.000 1.908 173 A HA -0.035 4.283 4.320 -0.003 0.000 0.218 173 A C 0.586 178.123 177.584 -0.079 0.000 1.181 173 A CA 1.602 53.592 52.037 -0.079 0.000 0.627 173 A CB -0.103 18.866 19.000 -0.052 0.000 0.818 173 A HN 0.494 nan 8.150 nan 0.000 0.445 174 K N -2.429 117.924 120.400 -0.078 0.000 2.495 174 K HA 0.319 4.638 4.320 -0.003 0.000 0.268 174 K C -0.072 176.402 176.600 -0.209 0.000 1.008 174 K CA -0.832 55.387 56.287 -0.113 0.000 0.882 174 K CB 0.402 32.859 32.500 -0.072 0.000 1.443 174 K HN 0.045 nan 8.250 nan 0.000 0.447 175 N N 0.781 119.286 118.700 -0.325 0.000 2.188 175 N HA -0.136 4.602 4.740 -0.003 0.000 0.184 175 N C 1.458 176.636 175.510 -0.553 0.000 1.018 175 N CA 1.821 54.500 53.050 -0.618 0.000 0.858 175 N CB 0.051 37.740 38.487 -1.329 0.000 0.989 175 N HN 0.635 nan 8.380 nan 0.000 0.426 176 S N 0.517 116.022 115.700 -0.324 0.000 2.356 176 S HA -0.077 4.391 4.470 -0.003 0.000 0.223 176 S C 2.260 176.726 174.600 -0.224 0.000 1.032 176 S CA 1.194 59.298 58.200 -0.160 0.000 1.005 176 S CB -0.845 62.357 63.200 0.004 0.000 0.867 176 S HN 0.031 nan 8.310 nan 0.000 0.449 177 V N 2.733 122.526 119.914 -0.201 0.000 2.343 177 V HA -0.097 4.022 4.120 -0.003 0.000 0.247 177 V C 3.137 179.000 176.094 -0.386 0.000 1.051 177 V CA 1.600 63.777 62.300 -0.204 0.000 1.036 177 V CB -1.579 30.185 31.823 -0.098 0.000 0.654 177 V HN 0.673 nan 8.190 nan 0.000 0.451 178 A N 0.003 122.508 122.820 -0.525 0.000 1.902 178 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 178 A C 2.163 179.402 177.584 -0.575 0.000 1.181 178 A CA 2.012 53.533 52.037 -0.860 0.000 0.623 178 A CB -0.558 18.048 19.000 -0.657 0.000 0.818 178 A HN 0.462 nan 8.150 nan 0.000 0.443 179 L N -0.618 120.347 121.223 -0.431 0.000 2.083 179 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 179 L C 2.371 179.017 176.870 -0.373 0.000 1.083 179 L CA 2.609 57.231 54.840 -0.363 0.000 0.752 179 L CB -0.597 41.235 42.059 -0.378 0.000 0.899 179 L HN 0.442 nan 8.230 nan 0.000 0.433 180 Q N -0.328 119.247 119.800 -0.375 0.000 2.172 180 Q HA -0.035 4.303 4.340 -0.003 0.000 0.200 180 Q C 2.121 178.004 176.000 -0.197 0.000 0.964 180 Q CA 1.652 57.287 55.803 -0.280 0.000 0.855 180 Q CB -0.319 28.291 28.738 -0.213 0.000 0.918 180 Q HN 0.605 nan 8.270 nan 0.000 0.444 181 A N -0.705 121.952 122.820 -0.271 0.000 1.902 181 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 181 A C 2.197 179.703 177.584 -0.130 0.000 1.181 181 A CA 1.655 53.565 52.037 -0.212 0.000 0.623 181 A CB -0.762 17.991 19.000 -0.411 0.000 0.818 181 A HN 0.252 nan 8.150 nan 0.000 0.443 182 V N -0.044 119.775 119.914 -0.159 0.000 2.358 182 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 182 V C 2.559 178.648 176.094 -0.008 0.000 1.047 182 V CA 2.287 64.549 62.300 -0.063 0.000 1.035 182 V CB -0.735 31.047 31.823 -0.067 0.000 0.658 182 V HN 0.663 nan 8.190 nan 0.000 0.452 183 E N 1.123 121.312 120.200 -0.019 0.000 2.110 183 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 183 E C 1.892 178.536 176.600 0.073 0.000 0.988 183 E CA 1.337 57.779 56.400 0.070 0.000 0.804 183 E CB -0.350 29.395 29.700 0.075 0.000 0.745 183 E HN 0.534 nan 8.360 nan 0.000 0.458 184 N N -0.378 118.337 118.700 0.024 0.000 2.550 184 N HA 0.001 4.739 4.740 -0.003 0.000 0.186 184 N C 0.705 176.231 175.510 0.028 0.000 1.110 184 N CA 1.100 54.167 53.050 0.029 0.000 0.912 184 N CB 0.320 38.812 38.487 0.008 0.000 0.968 184 N HN 0.320 nan 8.380 nan 0.000 0.448 185 G N 0.667 109.483 108.800 0.028 0.000 2.137 185 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.237 185 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.237 185 G C 0.691 175.611 174.900 0.033 0.000 1.002 185 G CA 0.449 45.567 45.100 0.030 0.000 0.702 185 G HN 0.465 nan 8.290 nan 0.000 0.515 186 E N -1.392 118.827 120.200 0.031 0.000 2.250 186 E HA 0.340 4.688 4.350 -0.003 0.000 0.192 186 E C 0.812 177.456 176.600 0.074 0.000 0.986 186 E CA 0.912 57.341 56.400 0.048 0.000 0.849 186 E CB 0.921 30.652 29.700 0.052 0.000 0.797 186 E HN 0.521 nan 8.360 nan 0.000 0.482 187 V N 0.836 120.794 119.914 0.073 0.000 2.888 187 V HA 0.033 4.151 4.120 -0.003 0.000 0.309 187 V C -0.591 175.567 176.094 0.106 0.000 1.114 187 V CA -0.476 61.888 62.300 0.108 0.000 0.940 187 V CB 2.162 34.078 31.823 0.154 0.000 1.021 187 V HN -0.113 nan 8.190 nan 0.000 0.426 188 D N 3.464 123.954 120.400 0.149 0.000 2.106 188 D HA 0.092 4.730 4.640 -0.003 0.000 0.191 188 D C 0.588 177.006 176.300 0.197 0.000 0.997 188 D CA 2.470 56.585 54.000 0.191 0.000 0.834 188 D CB 0.132 41.092 40.800 0.267 0.000 0.956 188 D HN 0.923 nan 8.370 nan 0.000 0.448 189 A N -1.496 121.424 122.820 0.167 0.000 2.567 189 A HA 0.862 5.180 4.320 -0.003 0.000 0.289 189 A C -1.638 175.932 177.584 -0.024 0.000 1.177 189 A CA -0.028 52.053 52.037 0.073 0.000 0.694 189 A CB 1.529 20.554 19.000 0.042 0.000 1.292 189 A HN 0.230 nan 8.150 nan 0.000 0.425 190 A N -0.284 122.470 122.820 -0.109 0.000 2.605 190 A HA 0.607 4.925 4.320 -0.003 0.000 0.294 190 A C -1.906 175.574 177.584 -0.174 0.000 1.062 190 A CA -0.488 51.470 52.037 -0.131 0.000 0.682 190 A CB 0.856 19.762 19.000 -0.157 0.000 1.278 190 A HN 0.928 nan 8.150 nan 0.000 0.410 191 L N 2.944 124.090 121.223 -0.128 0.000 2.260 191 L HA 0.652 4.990 4.340 -0.003 0.000 0.289 191 L C 0.316 177.139 176.870 -0.078 0.000 1.057 191 L CA 0.220 55.008 54.840 -0.088 0.000 0.811 191 L CB -0.398 41.693 42.059 0.054 0.000 1.184 191 L HN 0.832 nan 8.230 nan 0.000 0.429 192 I N 0.389 120.887 120.570 -0.120 0.000 3.550 192 I HA 0.617 4.786 4.170 -0.003 0.000 0.307 192 I C -0.678 175.361 176.117 -0.130 0.000 1.178 192 I CA -1.104 60.093 61.300 -0.173 0.000 1.001 192 I CB 2.131 39.964 38.000 -0.278 0.000 1.360 192 I HN 0.212 nan 8.210 nan 0.000 0.477 193 N N 2.816 121.418 118.700 -0.163 0.000 2.408 193 N HA 0.219 4.957 4.740 -0.003 0.000 0.280 193 N C 0.657 176.088 175.510 -0.133 0.000 1.002 193 N CA -0.500 52.481 53.050 -0.115 0.000 0.907 193 N CB 1.245 39.643 38.487 -0.148 0.000 1.161 193 N HN 0.802 nan 8.380 nan 0.000 0.488 194 N N 3.161 121.872 118.700 0.019 0.000 2.064 194 N HA -0.346 4.392 4.740 -0.003 0.000 0.200 194 N C 1.444 177.130 175.510 0.293 0.000 1.028 194 N CA 2.181 55.344 53.050 0.189 0.000 0.880 194 N CB -0.848 37.902 38.487 0.438 0.000 1.062 194 N HN 0.763 nan 8.380 nan 0.000 0.454 195 Y N -1.141 119.337 120.300 0.296 0.000 2.365 195 Y HA -0.126 4.423 4.550 -0.002 0.000 0.287 195 Y C 2.199 178.172 175.900 0.121 0.000 1.162 195 Y CA 0.887 59.083 58.100 0.160 0.000 1.260 195 Y CB -1.203 37.225 38.460 -0.054 0.000 0.976 195 Y HN -0.010 nan 8.280 nan 0.000 0.548 196 Y N -0.991 119.150 120.300 -0.264 0.000 2.181 196 Y HA -0.222 4.327 4.550 -0.003 0.000 0.288 196 Y C 2.410 178.336 175.900 0.044 0.000 1.146 196 Y CA 1.604 59.632 58.100 -0.119 0.000 1.164 196 Y CB -0.747 37.560 38.460 -0.253 0.000 0.982 196 Y HN 0.372 nan 8.280 nan 0.000 0.515 197 W N 0.204 121.538 121.300 0.057 0.000 2.378 197 W HA -0.192 4.466 4.660 -0.003 0.000 0.313 197 W C 2.507 179.075 176.519 0.082 0.000 1.197 197 W CA 2.094 59.461 57.345 0.036 0.000 1.304 197 W CB -0.609 28.775 29.460 -0.126 0.000 1.148 197 W HN 0.071 nan 8.180 nan 0.000 0.494 198 H N -0.091 119.181 119.070 0.337 0.000 2.390 198 H HA -0.167 4.388 4.556 -0.003 0.000 0.298 198 H C 2.180 177.535 175.328 0.045 0.000 1.106 198 H CA 2.023 58.168 56.048 0.162 0.000 1.297 198 H CB -1.119 28.712 29.762 0.115 0.000 1.375 198 H HN 0.322 nan 8.280 nan 0.000 0.509 199 A N 0.638 123.557 122.820 0.164 0.000 1.930 199 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 199 A C 2.378 180.016 177.584 0.091 0.000 1.175 199 A CA 0.936 53.061 52.037 0.147 0.000 0.627 199 A CB -0.979 18.091 19.000 0.117 0.000 0.815 199 A HN 0.391 nan 8.150 nan 0.000 0.443 200 F N 0.800 120.662 119.950 -0.146 0.000 2.113 200 F HA -0.064 4.461 4.527 -0.003 0.000 0.297 200 F C 2.505 178.107 175.800 -0.329 0.000 1.103 200 F CA 1.393 59.260 58.000 -0.221 0.000 1.248 200 F CB -0.103 38.739 39.000 -0.264 0.000 0.999 200 F HN 0.257 nan 8.300 nan 0.000 0.475 201 A N 0.472 122.896 122.820 -0.659 0.000 1.969 201 A HA -0.183 4.136 4.320 -0.003 0.000 0.218 201 A C 2.219 179.558 177.584 -0.408 0.000 1.169 201 A CA 1.598 53.167 52.037 -0.779 0.000 0.635 201 A CB -0.793 17.489 19.000 -1.197 0.000 0.810 201 A HN 0.525 nan 8.150 nan 0.000 0.445 202 R N -0.401 119.976 120.500 -0.206 0.000 2.073 202 R HA -0.103 4.235 4.340 -0.003 0.000 0.229 202 R C 2.198 178.430 176.300 -0.113 0.000 1.120 202 R CA 1.446 57.493 56.100 -0.088 0.000 0.967 202 R CB -0.220 30.122 30.300 0.069 0.000 0.862 202 R HN 0.534 nan 8.270 nan 0.000 0.436 203 E N 1.057 121.186 120.200 -0.118 0.000 2.072 203 E HA -0.220 4.128 4.350 -0.003 0.000 0.191 203 E C 1.470 177.974 176.600 -0.160 0.000 0.985 203 E CA 1.352 57.691 56.400 -0.100 0.000 0.801 203 E CB 0.079 29.751 29.700 -0.047 0.000 0.750 203 E HN 0.285 nan 8.360 nan 0.000 0.452 204 K N -0.560 119.666 120.400 -0.289 0.000 2.314 204 K HA 0.058 4.376 4.320 -0.003 0.000 0.198 204 K C -0.135 176.305 176.600 -0.268 0.000 1.045 204 K CA 0.825 56.922 56.287 -0.317 0.000 0.988 204 K CB 0.215 32.385 32.500 -0.551 0.000 0.783 204 K HN 0.212 nan 8.250 nan 0.000 0.484 205 G N 0.833 109.472 108.800 -0.268 0.000 3.251 205 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.680 205 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.680 205 G C 0.140 174.901 174.900 -0.232 0.000 1.129 205 G CA -0.104 44.877 45.100 -0.199 0.000 0.994 205 G HN 0.056 nan 8.290 nan 0.000 0.450 206 V N 2.018 121.810 119.914 -0.203 0.000 2.428 206 V HA -0.272 3.846 4.120 -0.003 0.000 0.255 206 V C 2.717 178.738 176.094 -0.122 0.000 1.080 206 V CA 3.355 65.555 62.300 -0.167 0.000 1.083 206 V CB -0.022 31.776 31.823 -0.043 0.000 0.665 206 V HN 0.875 nan 8.190 nan 0.000 0.461 207 Q N 0.379 120.113 119.800 -0.109 0.000 2.291 207 Q HA -0.106 4.232 4.340 -0.003 0.000 0.205 207 Q C 1.674 177.582 176.000 -0.153 0.000 0.970 207 Q CA 2.131 57.877 55.803 -0.094 0.000 0.876 207 Q CB -0.400 28.301 28.738 -0.063 0.000 0.935 207 Q HN 0.888 nan 8.270 nan 0.000 0.455 208 N N -1.638 116.944 118.700 -0.197 0.000 2.280 208 N HA 0.105 4.843 4.740 -0.003 0.000 0.192 208 N C -0.985 174.316 175.510 -0.348 0.000 1.109 208 N CA -0.206 52.703 53.050 -0.234 0.000 0.855 208 N CB 1.081 39.463 38.487 -0.175 0.000 0.974 208 N HN -0.084 nan 8.380 nan 0.000 0.482 209 V N 1.224 120.931 119.914 -0.346 0.000 2.427 209 V HA 0.124 4.242 4.120 -0.003 0.000 0.286 209 V C 0.322 176.261 176.094 -0.258 0.000 1.034 209 V CA -0.502 61.644 62.300 -0.258 0.000 0.893 209 V CB 1.384 33.076 31.823 -0.219 0.000 0.982 209 V HN 0.347 nan 8.190 nan 0.000 0.452 210 H N 1.376 120.511 119.070 0.109 0.000 2.594 210 H HA 0.195 4.749 4.556 -0.002 0.000 0.279 210 H C 0.741 176.105 175.328 0.061 0.000 1.042 210 H CA 0.146 56.241 56.048 0.078 0.000 1.177 210 H CB 1.086 30.881 29.762 0.056 0.000 1.524 210 H HN 0.586 nan 8.280 nan 0.000 0.537 211 T N 1.231 115.924 114.554 0.233 0.000 2.895 211 T HA 0.511 4.859 4.350 -0.003 0.000 0.283 211 T C -0.044 174.708 174.700 0.087 0.000 1.014 211 T CA -0.656 61.526 62.100 0.137 0.000 1.037 211 T CB 1.423 70.453 68.868 0.271 0.000 1.006 211 T HN 0.118 nan 8.240 nan 0.000 0.468 212 R N 2.500 122.722 120.500 -0.464 0.000 2.855 212 R HA 0.565 4.903 4.340 -0.003 0.000 0.266 212 R C -1.064 174.785 176.300 -0.751 0.000 1.034 212 R CA -0.821 54.827 56.100 -0.753 0.000 0.944 212 R CB 1.278 31.214 30.300 -0.607 0.000 1.219 212 R HN 0.579 nan 8.270 nan 0.000 0.474 213 L N 1.599 122.410 121.223 -0.686 0.000 2.325 213 L HA 0.466 4.804 4.340 -0.003 0.000 0.278 213 L C 0.248 177.108 176.870 -0.016 0.000 1.023 213 L CA -0.772 53.839 54.840 -0.380 0.000 0.811 213 L CB 1.480 43.244 42.059 -0.492 0.000 1.249 213 L HN 0.523 nan 8.230 nan 0.000 0.431 214 N N 2.168 120.804 118.700 -0.107 0.000 2.269 214 N HA 0.449 5.188 4.740 -0.003 0.000 0.304 214 N C -1.825 173.516 175.510 -0.282 0.000 1.072 214 N CA -0.359 52.669 53.050 -0.036 0.000 0.802 214 N CB 1.934 40.362 38.487 -0.098 0.000 1.348 214 N HN 0.231 nan 8.380 nan 0.000 0.484 215 F N 1.961 121.888 119.950 -0.039 0.000 2.477 215 F HA 0.355 4.880 4.527 -0.003 0.000 0.335 215 F C 1.274 177.002 175.800 -0.119 0.000 1.130 215 F CA -0.871 57.092 58.000 -0.062 0.000 0.948 215 F CB 1.891 40.864 39.000 -0.046 0.000 1.154 215 F HN 0.225 nan 8.300 nan 0.000 0.439 216 V N 2.720 122.625 119.914 -0.015 0.000 2.809 216 V HA -0.110 4.008 4.120 -0.003 0.000 0.256 216 V C 1.331 177.235 176.094 -0.316 0.000 1.080 216 V CA 0.875 63.094 62.300 -0.136 0.000 1.102 216 V CB -1.136 30.625 31.823 -0.102 0.000 0.705 216 V HN 0.876 nan 8.190 nan 0.000 0.475 217 R N -1.040 119.352 120.500 -0.179 0.000 3.623 217 R HA -0.314 4.025 4.340 -0.003 0.000 0.562 217 R C 0.636 176.819 176.300 -0.195 0.000 0.241 217 R CA 1.241 57.222 56.100 -0.197 0.000 1.741 217 R CB -1.303 28.859 30.300 -0.229 0.000 0.937 217 R HN 0.713 nan 8.270 nan 0.000 0.594 218 H N -0.017 119.054 119.070 0.001 0.000 2.713 218 H HA -0.169 4.385 4.556 -0.003 0.000 0.311 218 H C 0.294 175.613 175.328 -0.016 0.000 1.175 218 H CA 0.324 56.367 56.048 -0.009 0.000 1.143 218 H CB -1.020 28.735 29.762 -0.011 0.000 1.434 218 H HN 0.472 nan 8.280 nan 0.000 0.418 219 R N -1.099 119.445 120.500 0.075 0.000 3.932 219 R HA -0.208 4.130 4.340 -0.003 0.000 0.318 219 R C -0.107 176.193 176.300 -0.001 0.000 1.219 219 R CA 1.374 57.490 56.100 0.027 0.000 0.889 219 R CB -1.311 29.004 30.300 0.026 0.000 1.309 219 R HN 0.734 nan 8.270 nan 0.000 0.537 220 D N -1.046 119.347 120.400 -0.013 0.000 2.399 220 D HA 0.095 4.734 4.640 -0.003 0.000 0.241 220 D C -1.165 175.085 176.300 -0.083 0.000 1.133 220 D CA -1.609 52.360 54.000 -0.051 0.000 0.890 220 D CB 0.883 41.644 40.800 -0.065 0.000 1.201 220 D HN -0.143 nan 8.370 nan 0.000 0.432 221 P HA -0.007 nan 4.420 nan 0.000 0.221 221 P C 1.015 178.215 177.300 -0.167 0.000 1.145 221 P CA 0.959 63.960 63.100 -0.165 0.000 0.795 221 P CB 0.153 31.700 31.700 -0.254 0.000 0.775 222 G N -0.530 108.178 108.800 -0.154 0.000 2.776 222 G HA2 -0.007 3.952 3.960 -0.003 0.000 0.209 222 G HA3 -0.007 3.952 3.960 -0.003 0.000 0.209 222 G C 1.174 176.027 174.900 -0.079 0.000 1.145 222 G CA 0.542 45.573 45.100 -0.115 0.000 0.791 222 G HN 0.333 nan 8.290 nan 0.000 0.530 223 A N -0.071 122.708 122.820 -0.068 0.000 2.423 223 A HA 0.515 4.833 4.320 -0.003 0.000 0.246 223 A C 0.749 178.308 177.584 -0.041 0.000 1.278 223 A CA -0.562 51.454 52.037 -0.035 0.000 0.903 223 A CB -0.047 18.936 19.000 -0.028 0.000 0.997 223 A HN 0.327 nan 8.150 nan 0.000 0.510 224 L N 1.026 122.214 121.223 -0.059 0.000 2.615 224 L HA 0.139 4.477 4.340 -0.003 0.000 0.284 224 L C -0.457 176.370 176.870 -0.072 0.000 1.237 224 L CA 1.002 55.807 54.840 -0.058 0.000 0.905 224 L CB 0.394 42.414 42.059 -0.066 0.000 1.149 224 L HN 0.067 nan 8.230 nan 0.000 0.499 225 V N 4.909 124.756 119.914 -0.111 0.000 2.540 225 V HA 0.497 4.615 4.120 -0.003 0.000 0.302 225 V C 0.089 175.964 176.094 -0.366 0.000 1.035 225 V CA -0.565 61.586 62.300 -0.247 0.000 0.873 225 V CB 1.990 33.602 31.823 -0.350 0.000 0.992 225 V HN 0.910 nan 8.190 nan 0.000 0.428 226 T N 4.369 118.718 114.554 -0.341 0.000 2.859 226 T HA 0.682 5.031 4.350 -0.003 0.000 0.281 226 T C -0.964 173.495 174.700 -0.402 0.000 1.005 226 T CA -0.234 61.712 62.100 -0.256 0.000 1.025 226 T CB 1.004 69.828 68.868 -0.074 0.000 0.977 226 T HN 0.410 nan 8.240 nan 0.000 0.458 227 Y N 0.316 120.613 120.300 -0.005 0.000 2.457 227 Y HA 0.595 5.144 4.550 -0.003 0.000 0.333 227 Y C 0.805 176.659 175.900 -0.077 0.000 1.119 227 Y CA -0.875 57.215 58.100 -0.018 0.000 1.143 227 Y CB 1.592 40.058 38.460 0.010 0.000 1.230 227 Y HN 0.523 nan 8.280 nan 0.000 0.469 228 S N 0.079 115.830 115.700 0.085 0.000 2.621 228 S HA 0.890 5.358 4.470 -0.003 0.000 0.302 228 S C -0.080 174.491 174.600 -0.048 0.000 1.093 228 S CA -0.497 57.660 58.200 -0.072 0.000 1.017 228 S CB 1.764 64.884 63.200 -0.132 0.000 1.077 228 S HN 0.974 nan 8.310 nan 0.000 0.517 229 G N -0.240 108.468 108.800 -0.154 0.000 2.682 229 G HA2 0.798 4.756 3.960 -0.003 0.000 0.303 229 G HA3 0.798 4.756 3.960 -0.003 0.000 0.303 229 G C -1.874 172.979 174.900 -0.079 0.000 1.341 229 G CA -0.152 44.907 45.100 -0.068 0.000 0.784 229 G HN 1.030 nan 8.290 nan 0.000 0.497 230 A N -1.769 121.069 122.820 0.030 0.000 2.610 230 A HA 1.077 5.396 4.320 -0.003 0.000 0.291 230 A C -0.593 177.069 177.584 0.132 0.000 1.086 230 A CA 0.273 52.346 52.037 0.062 0.000 0.677 230 A CB 1.266 20.360 19.000 0.156 0.000 1.278 230 A HN 2.544 nan 8.150 nan 0.000 0.414 231 A N -0.357 122.560 122.820 0.161 0.000 2.602 231 A HA 0.764 5.082 4.320 -0.003 0.000 0.290 231 A C -1.488 176.209 177.584 0.189 0.000 1.114 231 A CA -0.418 51.740 52.037 0.201 0.000 0.683 231 A CB 0.996 20.149 19.000 0.255 0.000 1.281 231 A HN 1.661 nan 8.150 nan 0.000 0.416 232 V N 1.258 121.263 119.914 0.153 0.000 2.435 232 V HA 0.437 4.555 4.120 -0.003 0.000 0.290 232 V C -0.374 175.777 176.094 0.095 0.000 1.030 232 V CA -0.496 61.875 62.300 0.118 0.000 0.881 232 V CB 1.173 33.054 31.823 0.096 0.000 0.983 232 V HN 0.729 nan 8.190 nan 0.000 0.445 233 L N 4.015 125.274 121.223 0.060 0.000 2.453 233 L HA 0.321 4.659 4.340 -0.003 0.000 0.261 233 L C 1.535 178.419 176.870 0.024 0.000 1.179 233 L CA 0.526 55.382 54.840 0.027 0.000 0.813 233 L CB 0.099 42.139 42.059 -0.033 0.000 1.110 233 L HN 0.570 nan 8.230 nan 0.000 0.466 234 K N 0.172 120.583 120.400 0.019 0.000 2.103 234 K HA -0.083 4.235 4.320 -0.003 0.000 0.204 234 K C 1.667 178.270 176.600 0.006 0.000 1.052 234 K CA 1.351 57.648 56.287 0.017 0.000 0.945 234 K CB 0.051 32.561 32.500 0.018 0.000 0.722 234 K HN 0.793 nan 8.250 nan 0.000 0.443 235 S N 0.379 116.075 115.700 -0.006 0.000 2.607 235 S HA -0.007 4.461 4.470 -0.003 0.000 0.224 235 S C 0.732 175.323 174.600 -0.014 0.000 0.969 235 S CA -0.255 57.938 58.200 -0.012 0.000 0.927 235 S CB -0.037 63.149 63.200 -0.023 0.000 0.772 235 S HN 0.071 nan 8.310 nan 0.000 0.533 236 S N 1.233 116.927 115.700 -0.009 0.000 2.549 236 S HA 0.100 4.568 4.470 -0.003 0.000 0.286 236 S C 1.052 175.654 174.600 0.003 0.000 1.314 236 S CA -0.433 57.763 58.200 -0.006 0.000 1.062 236 S CB 0.470 63.675 63.200 0.007 0.000 0.865 236 S HN 0.475 nan 8.310 nan 0.000 0.498 237 Q N 2.986 122.787 119.800 0.002 0.000 2.384 237 Q HA 0.147 4.485 4.340 -0.003 0.000 0.207 237 Q C -0.311 175.697 176.000 0.012 0.000 0.904 237 Q CA 0.446 56.253 55.803 0.006 0.000 0.933 237 Q CB -0.142 28.598 28.738 0.003 0.000 1.077 237 Q HN 0.717 nan 8.270 nan 0.000 0.522 238 N N 0.198 118.908 118.700 0.016 0.000 2.696 238 N HA 0.163 4.902 4.740 -0.003 0.000 0.308 238 N C 0.228 175.763 175.510 0.040 0.000 1.915 238 N CA -0.116 52.950 53.050 0.027 0.000 0.906 238 N CB 0.866 39.368 38.487 0.025 0.000 1.284 238 N HN -0.045 nan 8.380 nan 0.000 0.488 239 K N 0.002 120.425 120.400 0.038 0.000 2.211 239 K HA -0.114 4.204 4.320 -0.003 0.000 0.203 239 K C 1.273 177.909 176.600 0.061 0.000 1.050 239 K CA 0.778 57.094 56.287 0.049 0.000 0.945 239 K CB 0.196 32.719 32.500 0.039 0.000 0.732 239 K HN 0.360 nan 8.250 nan 0.000 0.451 240 D N 1.819 122.251 120.400 0.055 0.000 2.104 240 D HA -0.210 4.428 4.640 -0.003 0.000 0.194 240 D C 1.598 177.952 176.300 0.090 0.000 0.994 240 D CA 1.517 55.553 54.000 0.060 0.000 0.830 240 D CB 0.323 41.151 40.800 0.046 0.000 0.959 240 D HN 0.474 nan 8.370 nan 0.000 0.452 241 E N -0.001 120.264 120.200 0.107 0.000 2.216 241 E HA 0.138 4.487 4.350 -0.003 0.000 0.192 241 E C 2.167 178.894 176.600 0.211 0.000 0.973 241 E CA 0.478 56.984 56.400 0.178 0.000 0.851 241 E CB -0.228 29.578 29.700 0.178 0.000 0.804 241 E HN 0.164 nan 8.360 nan 0.000 0.477 242 A N 2.167 125.071 122.820 0.139 0.000 2.024 242 A HA -0.179 4.139 4.320 -0.003 0.000 0.220 242 A C 2.072 179.759 177.584 0.172 0.000 1.164 242 A CA 1.500 53.618 52.037 0.135 0.000 0.643 242 A CB -0.367 18.684 19.000 0.084 0.000 0.806 242 A HN 0.120 nan 8.150 nan 0.000 0.451 243 K N -0.871 119.611 120.400 0.137 0.000 2.186 243 K HA 0.005 4.324 4.320 -0.003 0.000 0.202 243 K C 1.952 178.627 176.600 0.124 0.000 1.052 243 K CA 1.053 57.408 56.287 0.112 0.000 0.965 243 K CB -0.012 32.538 32.500 0.083 0.000 0.746 243 K HN 0.381 nan 8.250 nan 0.000 0.457 244 K N 0.064 120.570 120.400 0.177 0.000 2.365 244 K HA -0.035 4.283 4.320 -0.003 0.000 0.197 244 K C 1.630 178.399 176.600 0.281 0.000 1.042 244 K CA 0.293 56.708 56.287 0.214 0.000 0.987 244 K CB 0.129 32.770 32.500 0.234 0.000 0.779 244 K HN -0.002 nan 8.250 nan 0.000 0.484 245 F N 0.503 120.460 119.950 0.012 0.000 2.149 245 F HA -0.103 4.423 4.527 -0.003 0.000 0.294 245 F C 1.592 177.306 175.800 -0.144 0.000 1.095 245 F CA 0.918 58.702 58.000 -0.360 0.000 1.276 245 F CB -0.332 38.302 39.000 -0.611 0.000 1.023 245 F HN -0.277 nan 8.300 nan 0.000 0.480 246 V N 0.688 120.507 119.914 -0.157 0.000 2.594 246 V HA -0.236 3.882 4.120 -0.003 0.000 0.253 246 V C 2.668 178.672 176.094 -0.151 0.000 1.069 246 V CA 1.611 63.783 62.300 -0.214 0.000 1.082 246 V CB -1.499 30.311 31.823 -0.022 0.000 0.680 246 V HN 0.477 nan 8.190 nan 0.000 0.469 247 A N -0.624 122.175 122.820 -0.035 0.000 2.014 247 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 247 A C 2.025 179.623 177.584 0.022 0.000 1.163 247 A CA 1.331 53.372 52.037 0.006 0.000 0.652 247 A CB -0.534 18.503 19.000 0.062 0.000 0.808 247 A HN 0.537 nan 8.150 nan 0.000 0.449 248 F N 0.731 120.605 119.950 -0.127 0.000 2.206 248 F HA -0.009 4.516 4.527 -0.003 0.000 0.298 248 F C 1.661 177.346 175.800 -0.193 0.000 1.090 248 F CA 1.159 59.099 58.000 -0.100 0.000 1.323 248 F CB -0.305 38.686 39.000 -0.014 0.000 1.028 248 F HN 0.120 nan 8.300 nan 0.000 0.492 249 L N -0.099 120.762 121.223 -0.603 0.000 2.217 249 L HA -0.074 4.265 4.340 -0.003 0.000 0.211 249 L C 2.621 179.271 176.870 -0.367 0.000 1.107 249 L CA 1.023 55.472 54.840 -0.652 0.000 0.783 249 L CB -1.065 40.621 42.059 -0.621 0.000 0.919 249 L HN 0.258 nan 8.230 nan 0.000 0.442 250 A N 0.027 122.704 122.820 -0.238 0.000 2.030 250 A HA 0.210 4.528 4.320 -0.003 0.000 0.215 250 A C 1.612 179.120 177.584 -0.127 0.000 1.164 250 A CA 0.678 52.634 52.037 -0.134 0.000 0.697 250 A CB -0.657 18.295 19.000 -0.081 0.000 0.827 250 A HN 0.342 nan 8.150 nan 0.000 0.457 251 G N -0.465 108.250 108.800 -0.141 0.000 2.529 251 G HA2 0.230 4.188 3.960 -0.003 0.000 0.277 251 G HA3 0.230 4.188 3.960 -0.003 0.000 0.277 251 G C 0.676 175.508 174.900 -0.114 0.000 1.383 251 G CA 0.151 45.190 45.100 -0.103 0.000 1.050 251 G HN 0.378 nan 8.290 nan 0.000 0.526 252 K N -0.758 119.598 120.400 -0.072 0.000 2.137 252 K HA 0.043 4.361 4.320 -0.003 0.000 0.202 252 K C 2.291 178.880 176.600 -0.019 0.000 1.052 252 K CA 0.713 56.975 56.287 -0.041 0.000 0.961 252 K CB 0.117 32.605 32.500 -0.020 0.000 0.741 252 K HN 0.275 nan 8.250 nan 0.000 0.452 253 E N 0.541 120.756 120.200 0.024 0.000 2.072 253 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 253 E C 2.214 178.811 176.600 -0.005 0.000 0.985 253 E CA 1.342 57.803 56.400 0.102 0.000 0.801 253 E CB -0.238 29.635 29.700 0.288 0.000 0.750 253 E HN 0.437 nan 8.360 nan 0.000 0.452 254 G N 0.871 109.425 108.800 -0.410 0.000 2.430 254 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.216 254 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.216 254 G C 1.505 176.163 174.900 -0.403 0.000 1.146 254 G CA 0.062 44.638 45.100 -0.874 0.000 0.793 254 G HN 0.133 nan 8.290 nan 0.000 0.537 255 Q N 0.182 119.817 119.800 -0.275 0.000 2.170 255 Q HA -0.026 4.312 4.340 -0.003 0.000 0.203 255 Q C 2.682 178.643 176.000 -0.065 0.000 0.976 255 Q CA 0.819 56.539 55.803 -0.138 0.000 0.858 255 Q CB -0.086 28.600 28.738 -0.087 0.000 0.907 255 Q HN 0.467 nan 8.270 nan 0.000 0.433 256 R N -0.028 120.443 120.500 -0.049 0.000 2.093 256 R HA 0.035 4.373 4.340 -0.003 0.000 0.224 256 R C 2.267 178.571 176.300 0.007 0.000 1.101 256 R CA 0.903 57.001 56.100 -0.004 0.000 0.979 256 R CB -0.230 30.078 30.300 0.013 0.000 0.877 256 R HN 0.144 nan 8.270 nan 0.000 0.441 257 A N 1.180 124.001 122.820 0.002 0.000 1.933 257 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 257 A C 2.052 179.653 177.584 0.027 0.000 1.175 257 A CA 1.063 53.122 52.037 0.036 0.000 0.628 257 A CB -0.329 18.725 19.000 0.089 0.000 0.814 257 A HN 0.258 nan 8.150 nan 0.000 0.444 258 L N -1.335 119.886 121.223 -0.004 0.000 2.095 258 L HA 0.012 4.350 4.340 -0.003 0.000 0.204 258 L C 2.325 179.223 176.870 0.046 0.000 1.080 258 L CA 2.469 57.319 54.840 0.017 0.000 0.759 258 L CB -0.714 41.344 42.059 -0.002 0.000 0.914 258 L HN 0.257 nan 8.230 nan 0.000 0.439 259 T N -0.974 113.606 114.554 0.044 0.000 3.113 259 T HA 0.041 4.390 4.350 -0.003 0.000 0.263 259 T C 1.562 176.347 174.700 0.142 0.000 1.143 259 T CA 0.870 63.023 62.100 0.088 0.000 1.090 259 T CB -0.181 68.718 68.868 0.052 0.000 0.922 259 T HN 0.521 nan 8.240 nan 0.000 0.521 260 A N -0.325 122.546 122.820 0.085 0.000 2.132 260 A HA 0.268 4.586 4.320 -0.003 0.000 0.213 260 A C 2.023 179.656 177.584 0.082 0.000 1.154 260 A CA 0.567 52.626 52.037 0.037 0.000 0.753 260 A CB 0.198 19.205 19.000 0.012 0.000 0.826 260 A HN 0.444 nan 8.150 nan 0.000 0.469 261 V N -1.349 118.659 119.914 0.155 0.000 3.484 261 V HA 0.247 4.365 4.120 -0.003 0.000 0.252 261 V C 0.909 177.140 176.094 0.227 0.000 1.282 261 V CA 0.344 62.745 62.300 0.169 0.000 1.104 261 V CB -0.032 31.828 31.823 0.062 0.000 0.868 261 V HN 0.470 nan 8.190 nan 0.000 0.457 262 R N 0.636 121.229 120.500 0.155 0.000 2.637 262 R HA 0.662 5.001 4.340 -0.003 0.000 0.291 262 R C -0.070 176.064 176.300 -0.277 0.000 0.963 262 R CA -0.018 56.050 56.100 -0.053 0.000 0.901 262 R CB 1.828 32.080 30.300 -0.081 0.000 1.160 262 R HN 0.201 nan 8.270 nan 0.000 0.457 263 A N 4.112 126.542 122.820 -0.650 0.000 3.019 263 A HA 0.148 4.466 4.320 -0.003 0.000 0.262 263 A C -0.341 177.003 177.584 -0.401 0.000 1.509 263 A CA -0.069 51.438 52.037 -0.882 0.000 1.159 263 A CB -0.279 18.104 19.000 -1.029 0.000 1.042 263 A HN 0.725 nan 8.150 nan 0.000 0.641 264 E N -0.428 119.622 120.200 -0.250 0.000 2.222 264 E HA 0.373 4.722 4.350 -0.003 0.000 0.272 264 E C -1.300 175.237 176.600 -0.106 0.000 0.982 264 E CA -0.708 55.635 56.400 -0.095 0.000 0.842 264 E CB 0.986 30.657 29.700 -0.048 0.000 1.144 264 E HN 0.513 nan 8.360 nan 0.000 0.397 265 Y N 1.550 121.844 120.300 -0.010 0.000 2.402 265 Y HA 0.147 4.696 4.550 -0.003 0.000 0.333 265 Y C -1.931 173.985 175.900 0.027 0.000 1.076 265 Y CA -2.066 56.040 58.100 0.010 0.000 1.299 265 Y CB 0.060 38.529 38.460 0.016 0.000 1.197 265 Y HN 0.269 nan 8.280 nan 0.000 0.517 266 P HA 0.066 nan 4.420 nan 0.000 0.271 266 P C 0.331 177.711 177.300 0.133 0.000 1.216 266 P CA 0.049 63.212 63.100 0.104 0.000 0.776 266 P CB 0.854 32.597 31.700 0.072 0.000 0.881 267 L N 1.145 122.434 121.223 0.110 0.000 2.477 267 L HA 0.114 4.453 4.340 -0.003 0.000 0.220 267 L C 0.844 177.764 176.870 0.084 0.000 1.106 267 L CA 0.379 55.288 54.840 0.114 0.000 0.851 267 L CB -0.258 41.870 42.059 0.114 0.000 0.994 267 L HN 0.423 nan 8.230 nan 0.000 0.462 268 N N 1.152 119.892 118.700 0.067 0.000 2.422 268 N HA 0.096 4.834 4.740 -0.003 0.000 0.264 268 N C -1.556 174.033 175.510 0.133 0.000 1.063 268 N CA -1.336 51.756 53.050 0.070 0.000 0.959 268 N CB 1.144 39.640 38.487 0.016 0.000 1.087 268 N HN -0.112 nan 8.380 nan 0.000 0.483 269 P HA -0.069 nan 4.420 nan 0.000 0.239 269 P C -0.296 177.101 177.300 0.160 0.000 1.184 269 P CA 1.038 64.241 63.100 0.172 0.000 0.760 269 P CB 0.182 31.957 31.700 0.125 0.000 0.884 270 H N -1.587 117.493 119.070 0.016 0.000 2.622 270 H HA 0.192 4.746 4.556 -0.003 0.000 0.269 270 H C 0.532 175.868 175.328 0.013 0.000 0.977 270 H CA -0.204 55.852 56.048 0.014 0.000 1.179 270 H CB -0.038 29.731 29.762 0.012 0.000 1.458 270 H HN -0.076 nan 8.280 nan 0.000 0.531 271 V N 1.665 121.659 119.914 0.134 0.000 2.439 271 V HA 0.210 4.328 4.120 -0.003 0.000 0.282 271 V C 0.095 176.222 176.094 0.054 0.000 1.039 271 V CA -0.788 61.558 62.300 0.076 0.000 0.913 271 V CB 2.119 33.974 31.823 0.053 0.000 0.983 271 V HN -0.057 nan 8.190 nan 0.000 0.460 272 V N 3.976 123.914 119.914 0.039 0.000 2.472 272 V HA 0.374 4.493 4.120 -0.003 0.000 0.290 272 V C 0.497 176.604 176.094 0.021 0.000 1.037 272 V CA -0.083 62.233 62.300 0.027 0.000 0.908 272 V CB 1.942 33.776 31.823 0.018 0.000 0.985 272 V HN 0.934 nan 8.190 nan 0.000 0.454 273 S N 2.735 118.448 115.700 0.021 0.000 2.601 273 S HA 0.163 4.632 4.470 -0.003 0.000 0.271 273 S C 1.193 175.795 174.600 0.003 0.000 1.305 273 S CA -0.174 58.044 58.200 0.030 0.000 1.022 273 S CB 1.321 64.538 63.200 0.028 0.000 0.940 273 S HN 0.847 nan 8.310 nan 0.000 0.525 274 T N 3.545 118.080 114.554 -0.031 0.000 3.113 274 T HA 0.211 4.559 4.350 -0.003 0.000 0.256 274 T C -0.339 174.120 174.700 -0.403 0.000 1.131 274 T CA 0.710 62.677 62.100 -0.221 0.000 1.074 274 T CB -0.311 68.368 68.868 -0.315 0.000 0.944 274 T HN 0.463 nan 8.240 nan 0.000 0.516 275 F N 1.263 121.175 119.950 -0.063 0.000 2.497 275 F HA 0.424 4.949 4.527 -0.003 0.000 0.331 275 F C 0.630 176.407 175.800 -0.038 0.000 1.060 275 F CA -1.566 56.401 58.000 -0.054 0.000 0.989 275 F CB 0.676 39.561 39.000 -0.192 0.000 1.245 275 F HN -0.271 nan 8.300 nan 0.000 0.486 276 N N 3.014 121.867 118.700 0.256 0.000 2.819 276 N HA 0.200 4.938 4.740 -0.003 0.000 0.284 276 N C -1.100 174.507 175.510 0.161 0.000 1.196 276 N CA 0.241 53.411 53.050 0.200 0.000 1.114 276 N CB -0.187 38.456 38.487 0.261 0.000 1.437 276 N HN 0.362 nan 8.380 nan 0.000 0.518 277 L N 1.318 122.560 121.223 0.032 0.000 2.322 277 L HA 0.332 4.671 4.340 -0.003 0.000 0.281 277 L C 0.898 177.788 176.870 0.033 0.000 1.014 277 L CA -0.936 53.869 54.840 -0.059 0.000 0.815 277 L CB 1.653 43.488 42.059 -0.372 0.000 1.247 277 L HN 0.335 nan 8.230 nan 0.000 0.421 278 E N 2.870 123.124 120.200 0.089 0.000 2.349 278 E HA 0.382 4.730 4.350 -0.003 0.000 0.265 278 E C -2.564 174.125 176.600 0.149 0.000 1.064 278 E CA -2.087 54.351 56.400 0.064 0.000 0.886 278 E CB 0.328 30.004 29.700 -0.040 0.000 1.036 278 E HN 0.237 nan 8.360 nan 0.000 0.413 279 P HA -0.042 nan 4.420 nan 0.000 0.266 279 P C 0.709 178.051 177.300 0.069 0.000 1.195 279 P CA 0.062 63.224 63.100 0.103 0.000 0.768 279 P CB 0.353 32.084 31.700 0.052 0.000 0.838 280 I N 0.893 121.510 120.570 0.078 0.000 2.335 280 I HA -0.237 3.932 4.170 -0.003 0.000 0.251 280 I C 1.867 177.951 176.117 -0.056 0.000 1.129 280 I CA 1.599 62.844 61.300 -0.091 0.000 1.402 280 I CB -1.213 36.748 38.000 -0.064 0.000 1.069 280 I HN 0.215 nan 8.210 nan 0.000 0.424 281 A N 2.055 124.876 122.820 0.002 0.000 1.997 281 A HA -0.201 4.117 4.320 -0.003 0.000 0.221 281 A C 2.250 179.828 177.584 -0.011 0.000 1.172 281 A CA 1.851 53.892 52.037 0.006 0.000 0.645 281 A CB -0.490 18.520 19.000 0.018 0.000 0.813 281 A HN 0.467 nan 8.150 nan 0.000 0.454 282 K N -0.411 119.973 120.400 -0.027 0.000 2.459 282 K HA 0.216 4.534 4.320 -0.003 0.000 0.193 282 K C 1.493 178.052 176.600 -0.069 0.000 1.030 282 K CA 0.189 56.455 56.287 -0.035 0.000 1.026 282 K CB -0.161 32.319 32.500 -0.034 0.000 0.809 282 K HN 0.530 nan 8.250 nan 0.000 0.504 283 L N 0.855 122.009 121.223 -0.115 0.000 2.291 283 L HA -0.045 4.293 4.340 -0.003 0.000 0.214 283 L C 0.062 176.900 176.870 -0.053 0.000 1.120 283 L CA 0.606 55.361 54.840 -0.141 0.000 0.799 283 L CB -0.446 41.470 42.059 -0.238 0.000 0.925 283 L HN 0.309 nan 8.230 nan 0.000 0.446 284 E N -0.390 119.794 120.200 -0.026 0.000 2.320 284 E HA -0.199 4.149 4.350 -0.003 0.000 0.234 284 E C 0.266 176.870 176.600 0.007 0.000 1.183 284 E CA 0.124 56.531 56.400 0.012 0.000 0.713 284 E CB -1.173 28.559 29.700 0.054 0.000 1.226 284 E HN 0.492 nan 8.360 nan 0.000 0.382 285 A N 1.692 124.509 122.820 -0.004 0.000 2.462 285 A HA 0.358 4.676 4.320 -0.003 0.000 0.243 285 A C -1.589 176.008 177.584 0.022 0.000 1.076 285 A CA -0.797 51.239 52.037 -0.000 0.000 0.773 285 A CB 0.180 19.178 19.000 -0.004 0.000 1.010 285 A HN 0.083 nan 8.150 nan 0.000 0.493 286 P HA 0.127 nan 4.420 nan 0.000 0.279 286 P C -0.747 176.576 177.300 0.037 0.000 1.239 286 P CA -0.332 62.776 63.100 0.014 0.000 0.789 286 P CB 0.737 32.431 31.700 -0.011 0.000 0.933 287 Q N 1.660 121.482 119.800 0.036 0.000 2.313 287 Q HA 0.314 4.652 4.340 -0.003 0.000 0.266 287 Q C -1.081 174.945 176.000 0.043 0.000 0.989 287 Q CA -0.050 55.782 55.803 0.048 0.000 0.890 287 Q CB 0.405 29.161 28.738 0.030 0.000 1.200 287 Q HN 0.254 nan 8.270 nan 0.000 0.396 288 V N 3.728 123.682 119.914 0.065 0.000 2.668 288 V HA 0.225 4.343 4.120 -0.003 0.000 0.304 288 V C -0.232 175.903 176.094 0.067 0.000 1.071 288 V CA -0.806 61.526 62.300 0.054 0.000 0.894 288 V CB 1.863 33.715 31.823 0.048 0.000 1.008 288 V HN 0.990 nan 8.190 nan 0.000 0.425 289 S N 3.895 119.626 115.700 0.051 0.000 2.596 289 S HA 0.645 5.114 4.470 -0.003 0.000 0.260 289 S C 0.521 175.159 174.600 0.065 0.000 1.336 289 S CA 0.093 58.328 58.200 0.058 0.000 0.993 289 S CB 1.013 64.240 63.200 0.045 0.000 0.923 289 S HN 1.555 nan 8.310 nan 0.000 0.567 290 A N 1.439 124.302 122.820 0.071 0.000 2.466 290 A HA 0.459 4.777 4.320 -0.003 0.000 0.238 290 A C 0.714 178.325 177.584 0.045 0.000 1.074 290 A CA -0.306 51.767 52.037 0.060 0.000 0.774 290 A CB -0.586 18.447 19.000 0.056 0.000 1.015 290 A HN 0.851 nan 8.150 nan 0.000 0.498 291 T N 1.826 116.401 114.554 0.036 0.000 2.869 291 T HA 0.500 4.849 4.350 -0.003 0.000 0.295 291 T C 0.710 175.429 174.700 0.031 0.000 0.987 291 T CA 0.402 62.521 62.100 0.033 0.000 1.109 291 T CB 0.689 69.574 68.868 0.028 0.000 0.932 291 T HN 0.945 nan 8.240 nan 0.000 0.518 292 T N -0.982 113.594 114.554 0.036 0.000 2.949 292 T HA 0.437 4.785 4.350 -0.003 0.000 0.287 292 T C 1.458 176.180 174.700 0.037 0.000 1.034 292 T CA -0.915 61.206 62.100 0.035 0.000 1.018 292 T CB 0.940 69.829 68.868 0.035 0.000 1.135 292 T HN 0.149 nan 8.240 nan 0.000 0.532 293 V N 1.127 121.062 119.914 0.035 0.000 2.427 293 V HA -0.123 3.995 4.120 -0.003 0.000 0.248 293 V C 2.880 178.999 176.094 0.042 0.000 1.051 293 V CA 2.093 64.415 62.300 0.036 0.000 1.048 293 V CB -1.113 30.728 31.823 0.031 0.000 0.666 293 V HN 0.990 nan 8.190 nan 0.000 0.456 294 S N -0.680 115.045 115.700 0.042 0.000 2.406 294 S HA -0.150 4.318 4.470 -0.003 0.000 0.228 294 S C 1.933 176.578 174.600 0.076 0.000 1.020 294 S CA 1.086 59.315 58.200 0.048 0.000 0.965 294 S CB -0.159 63.059 63.200 0.030 0.000 0.798 294 S HN 0.676 nan 8.310 nan 0.000 0.488 295 E N 1.043 121.286 120.200 0.072 0.000 2.106 295 E HA -0.113 4.235 4.350 -0.003 0.000 0.192 295 E C 1.976 178.634 176.600 0.096 0.000 0.984 295 E CA 0.933 57.391 56.400 0.098 0.000 0.806 295 E CB 0.025 29.766 29.700 0.068 0.000 0.750 295 E HN 0.418 nan 8.360 nan 0.000 0.458 296 K N 0.401 120.841 120.400 0.067 0.000 2.103 296 K HA -0.143 4.175 4.320 -0.003 0.000 0.204 296 K C 2.102 178.736 176.600 0.058 0.000 1.052 296 K CA 1.070 57.387 56.287 0.051 0.000 0.945 296 K CB 0.034 32.560 32.500 0.044 0.000 0.722 296 K HN -0.068 nan 8.250 nan 0.000 0.443 297 E N 1.001 121.244 120.200 0.072 0.000 2.058 297 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 297 E C 1.936 178.600 176.600 0.106 0.000 0.997 297 E CA 1.653 58.099 56.400 0.075 0.000 0.801 297 E CB -0.244 29.498 29.700 0.070 0.000 0.746 297 E HN 0.339 nan 8.360 nan 0.000 0.450 298 H N -0.112 118.970 119.070 0.021 0.000 2.319 298 H HA 0.023 4.577 4.556 -0.003 0.000 0.299 298 H C 1.745 177.088 175.328 0.024 0.000 1.092 298 H CA 2.421 58.481 56.048 0.020 0.000 1.302 298 H CB -0.676 29.096 29.762 0.015 0.000 1.373 298 H HN 0.211 nan 8.280 nan 0.000 0.497 299 A N -0.748 121.997 122.820 -0.126 0.000 1.972 299 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 299 A C 2.530 180.068 177.584 -0.076 0.000 1.169 299 A CA 1.997 53.931 52.037 -0.171 0.000 0.635 299 A CB -0.962 17.993 19.000 -0.075 0.000 0.810 299 A HN 0.573 nan 8.150 nan 0.000 0.446 300 T N -0.740 113.806 114.554 -0.014 0.000 2.777 300 T HA -0.114 4.234 4.350 -0.003 0.000 0.266 300 T C 2.101 176.807 174.700 0.011 0.000 1.040 300 T CA 1.612 63.723 62.100 0.017 0.000 1.141 300 T CB -0.200 68.688 68.868 0.033 0.000 0.868 300 T HN 0.511 nan 8.240 nan 0.000 0.444 301 R N 1.176 121.681 120.500 0.009 0.000 2.091 301 R HA 0.060 4.398 4.340 -0.003 0.000 0.238 301 R C 2.188 178.487 176.300 -0.003 0.000 1.136 301 R CA 1.374 57.488 56.100 0.022 0.000 0.959 301 R CB -0.964 29.378 30.300 0.071 0.000 0.856 301 R HN 0.380 nan 8.270 nan 0.000 0.437 302 L N -0.119 121.068 121.223 -0.062 0.000 2.083 302 L HA -0.161 4.177 4.340 -0.003 0.000 0.209 302 L C 2.288 179.151 176.870 -0.012 0.000 1.083 302 L CA 1.091 55.894 54.840 -0.061 0.000 0.752 302 L CB -0.417 41.555 42.059 -0.144 0.000 0.899 302 L HN 0.241 nan 8.230 nan 0.000 0.433 303 L N -0.417 120.811 121.223 0.007 0.000 1.994 303 L HA -0.236 4.103 4.340 -0.003 0.000 0.208 303 L C 2.548 179.436 176.870 0.029 0.000 1.071 303 L CA 1.558 56.425 54.840 0.046 0.000 0.745 303 L CB -0.557 41.546 42.059 0.074 0.000 0.892 303 L HN 0.294 nan 8.230 nan 0.000 0.431 304 E N -0.461 119.752 120.200 0.022 0.000 2.204 304 E HA -0.282 4.067 4.350 -0.003 0.000 0.195 304 E C 2.071 178.677 176.600 0.010 0.000 0.990 304 E CA 0.857 57.267 56.400 0.015 0.000 0.821 304 E CB -0.094 29.616 29.700 0.016 0.000 0.750 304 E HN 0.502 nan 8.360 nan 0.000 0.477 305 Q N -0.215 119.591 119.800 0.010 0.000 2.435 305 Q HA 0.030 4.369 4.340 -0.003 0.000 0.207 305 Q C 1.535 177.536 176.000 0.001 0.000 0.956 305 Q CA 0.640 56.448 55.803 0.008 0.000 0.917 305 Q CB 0.250 28.996 28.738 0.014 0.000 0.997 305 Q HN 0.214 nan 8.270 nan 0.000 0.497 306 A N -1.129 121.690 122.820 -0.001 0.000 2.303 306 A HA 0.392 4.710 4.320 -0.003 0.000 0.217 306 A C 1.281 178.853 177.584 -0.021 0.000 1.205 306 A CA 0.626 52.655 52.037 -0.014 0.000 0.875 306 A CB 0.284 19.274 19.000 -0.017 0.000 0.910 306 A HN 0.424 nan 8.150 nan 0.000 0.501 307 G N -1.001 107.793 108.800 -0.010 0.000 2.131 307 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.223 307 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.223 307 G C 0.692 175.587 174.900 -0.007 0.000 0.990 307 G CA 0.495 45.587 45.100 -0.014 0.000 0.671 307 G HN 0.330 nan 8.290 nan 0.000 0.521 308 M N -0.689 118.917 119.600 0.010 0.000 2.514 308 M HA 0.264 4.742 4.480 -0.003 0.000 0.258 308 M C 1.344 177.650 176.300 0.011 0.000 1.119 308 M CA 1.001 56.316 55.300 0.025 0.000 1.111 308 M CB 0.350 32.993 32.600 0.071 0.000 1.390 308 M HN 0.282 nan 8.290 nan 0.000 0.475 309 K N 0.000 120.407 120.400 0.012 0.000 2.780 309 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 309 K CA 0.000 56.291 56.287 0.007 0.000 0.838 309 K CB 0.000 32.513 32.500 0.021 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543