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 3bh3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQQEVRQRA FAMPLTSPAF PPGPYRFVNR EYMIITYRTD PAAIEAVLPE DATA SEQUENCE PLQMAEPVVR YEFIRMPDST GFGDYSESGQ VIPVTFRGER GSYTLAMFLD DATA SEQUENCE DQPPLAGGRE LWGFPKKAGK PRLEVHQDTL VGSLDFGPVR IATGTMGYKY DATA SEQUENCE EALDRSALLA SLAEPNFLLK IIPHVDGSPR ICELVRYHTT DVAIKGAWSA DATA SEQUENCE PGSLELHPHA LAPVAALPVL EVLSARHFVC DLTLDLGTVV FDYL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.953 122.354 120.400 0.002 0.000 2.336 2 K HA 0.188 4.507 4.320 -0.002 0.000 0.262 2 K C 0.860 177.462 176.600 0.003 0.000 0.992 2 K CA 0.079 56.367 56.287 0.002 0.000 0.927 2 K CB 0.444 32.945 32.500 0.002 0.000 0.956 2 K HN 0.714 nan 8.250 nan 0.000 0.495 3 Q N 0.649 120.451 119.800 0.004 0.000 2.152 3 Q HA -0.262 4.077 4.340 -0.002 0.000 0.206 3 Q C 1.715 177.718 176.000 0.006 0.000 0.985 3 Q CA 1.380 57.186 55.803 0.005 0.000 0.863 3 Q CB -0.011 28.730 28.738 0.005 0.000 0.904 3 Q HN 0.420 nan 8.270 nan 0.000 0.422 4 Q N 0.476 120.279 119.800 0.005 0.000 2.079 4 Q HA -0.171 4.168 4.340 -0.002 0.000 0.200 4 Q C 1.776 177.780 176.000 0.005 0.000 0.974 4 Q CA 1.217 57.023 55.803 0.005 0.000 0.840 4 Q CB -0.087 28.654 28.738 0.004 0.000 0.898 4 Q HN 0.483 nan 8.270 nan 0.000 0.430 5 E N -0.200 120.002 120.200 0.004 0.000 2.110 5 E HA -0.129 4.219 4.350 -0.002 0.000 0.193 5 E C 1.966 178.570 176.600 0.007 0.000 0.988 5 E CA 0.924 57.326 56.400 0.004 0.000 0.804 5 E CB 0.269 29.970 29.700 0.002 0.000 0.745 5 E HN 0.084 nan 8.360 nan 0.000 0.458 6 V N 0.855 120.773 119.914 0.007 0.000 2.255 6 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 6 V C 2.384 178.486 176.094 0.014 0.000 1.051 6 V CA 2.248 64.553 62.300 0.009 0.000 1.018 6 V CB -0.484 31.344 31.823 0.008 0.000 0.641 6 V HN 0.228 nan 8.190 nan 0.000 0.445 7 R N -0.577 119.931 120.500 0.013 0.000 2.115 7 R HA -0.151 4.188 4.340 -0.002 0.000 0.230 7 R C 2.370 178.683 176.300 0.022 0.000 1.111 7 R CA 1.269 57.380 56.100 0.017 0.000 0.976 7 R CB -0.259 30.050 30.300 0.014 0.000 0.870 7 R HN 0.577 nan 8.270 nan 0.000 0.445 8 Q N -0.561 119.249 119.800 0.017 0.000 2.187 8 Q HA -0.015 4.324 4.340 -0.002 0.000 0.199 8 Q C 1.903 177.915 176.000 0.019 0.000 0.957 8 Q CA 0.984 56.796 55.803 0.015 0.000 0.857 8 Q CB 0.219 28.961 28.738 0.007 0.000 0.929 8 Q HN 0.153 nan 8.270 nan 0.000 0.453 9 R N -0.273 120.240 120.500 0.021 0.000 2.223 9 R HA 0.225 4.564 4.340 -0.002 0.000 0.198 9 R C -0.117 176.215 176.300 0.055 0.000 0.984 9 R CA 0.208 56.323 56.100 0.024 0.000 1.018 9 R CB 0.350 30.658 30.300 0.013 0.000 0.945 9 R HN 0.050 nan 8.270 nan 0.000 0.479 10 A N 0.603 123.456 122.820 0.054 0.000 2.522 10 A HA 0.053 4.372 4.320 -0.002 0.000 0.256 10 A C 0.003 177.667 177.584 0.134 0.000 1.086 10 A CA 0.248 52.322 52.037 0.062 0.000 0.763 10 A CB -0.104 18.915 19.000 0.031 0.000 1.024 10 A HN 0.535 nan 8.150 nan 0.000 0.502 11 F N 2.362 122.276 119.950 -0.061 0.000 1.964 11 F HA 0.591 5.116 4.527 -0.002 0.000 0.248 11 F C 0.634 176.365 175.800 -0.115 0.000 1.051 11 F CA 0.662 58.617 58.000 -0.075 0.000 1.221 11 F CB 0.099 39.044 39.000 -0.091 0.000 1.497 11 F HN 0.718 nan 8.300 nan 0.000 0.653 12 A N 1.221 123.809 122.820 -0.387 0.000 2.515 12 A HA 0.673 4.992 4.320 -0.002 0.000 0.296 12 A C -1.122 176.323 177.584 -0.232 0.000 1.094 12 A CA -0.800 50.924 52.037 -0.523 0.000 0.718 12 A CB 1.173 19.467 19.000 -1.177 0.000 1.307 12 A HN 0.266 nan 8.150 nan 0.000 0.408 13 M N 1.818 121.325 119.600 -0.156 0.000 2.242 13 M HA 0.303 4.781 4.480 -0.002 0.000 0.344 13 M C -2.196 174.073 176.300 -0.053 0.000 1.140 13 M CA -1.370 53.889 55.300 -0.068 0.000 1.160 13 M CB 0.458 33.042 32.600 -0.027 0.000 1.491 13 M HN 0.360 nan 8.290 nan 0.000 0.459 14 P HA 0.030 nan 4.420 nan 0.000 0.271 14 P C 0.430 177.718 177.300 -0.019 0.000 1.220 14 P CA -0.337 62.754 63.100 -0.016 0.000 0.768 14 P CB 0.507 32.205 31.700 -0.003 0.000 0.848 15 L N 4.259 125.473 121.223 -0.015 0.000 2.058 15 L HA -0.291 4.048 4.340 -0.002 0.000 0.226 15 L C 1.823 178.694 176.870 0.002 0.000 1.089 15 L CA 3.118 57.956 54.840 -0.005 0.000 0.799 15 L CB -1.641 40.417 42.059 -0.001 0.000 0.900 15 L HN 0.514 nan 8.230 nan 0.000 0.442 16 T N -4.807 109.747 114.554 0.001 0.000 3.129 16 T HA 0.120 4.469 4.350 -0.002 0.000 0.251 16 T C 0.978 175.679 174.700 0.002 0.000 1.117 16 T CA 0.550 62.651 62.100 0.001 0.000 1.034 16 T CB -0.194 68.675 68.868 0.001 0.000 0.968 16 T HN 0.345 nan 8.240 nan 0.000 0.526 17 S N 1.871 117.572 115.700 0.002 0.000 2.730 17 S HA 0.389 4.858 4.470 -0.002 0.000 0.150 17 S C -3.082 171.520 174.600 0.003 0.000 1.139 17 S CA -1.009 57.194 58.200 0.006 0.000 1.155 17 S CB 0.141 63.347 63.200 0.009 0.000 1.682 17 S HN 0.090 nan 8.310 nan 0.000 0.452 18 P HA 0.172 nan 4.420 nan 0.000 0.266 18 P C 0.744 178.020 177.300 -0.040 0.000 1.193 18 P CA 0.079 63.145 63.100 -0.056 0.000 0.770 18 P CB 0.554 32.232 31.700 -0.037 0.000 0.836 19 A N 2.833 125.616 122.820 -0.061 0.000 2.172 19 A HA 0.082 4.401 4.320 -0.002 0.000 0.216 19 A C 0.509 178.287 177.584 0.323 0.000 1.154 19 A CA 1.102 53.213 52.037 0.123 0.000 0.701 19 A CB -1.112 18.010 19.000 0.203 0.000 0.789 19 A HN 0.615 nan 8.150 nan 0.000 0.465 20 F N -3.795 116.289 119.950 0.224 0.000 2.654 20 F HA 0.734 5.259 4.527 -0.002 0.000 0.308 20 F C -3.317 172.728 175.800 0.408 0.000 1.108 20 F CA -2.788 55.413 58.000 0.336 0.000 0.957 20 F CB 1.196 40.475 39.000 0.465 0.000 1.309 20 F HN -0.208 nan 8.300 nan 0.000 0.446 21 P HA 0.516 nan 4.420 nan 0.000 0.285 21 P C -2.971 174.476 177.300 0.245 0.000 1.285 21 P CA -2.051 61.166 63.100 0.195 0.000 0.854 21 P CB 1.562 33.292 31.700 0.049 0.000 1.180 22 P HA 0.136 nan 4.420 nan 0.000 0.271 22 P C 0.674 177.711 177.300 -0.438 0.000 1.233 22 P CA 0.184 63.041 63.100 -0.405 0.000 0.789 22 P CB 0.002 31.308 31.700 -0.658 0.000 0.951 23 G N 0.983 109.341 108.800 -0.736 0.000 2.485 23 G HA2 0.354 4.313 3.960 -0.002 0.000 0.260 23 G HA3 0.354 4.313 3.960 -0.002 0.000 0.260 23 G C -1.999 172.597 174.900 -0.506 0.000 1.459 23 G CA -0.606 43.804 45.100 -1.151 0.000 1.060 23 G HN 0.455 nan 8.290 nan 0.000 0.546 24 P HA 0.178 nan 4.420 nan 0.000 0.271 24 P C -1.507 175.537 177.300 -0.428 0.000 1.216 24 P CA -0.096 62.816 63.100 -0.314 0.000 0.776 24 P CB 0.447 32.094 31.700 -0.089 0.000 0.881 25 Y N 1.495 121.875 120.300 0.133 0.000 2.556 25 Y HA 0.336 4.884 4.550 -0.002 0.000 0.352 25 Y C 1.302 177.236 175.900 0.057 0.000 1.006 25 Y CA -0.378 57.757 58.100 0.058 0.000 1.277 25 Y CB 0.207 38.855 38.460 0.313 0.000 1.136 25 Y HN 0.276 nan 8.280 nan 0.000 0.523 26 R N 2.698 123.176 120.500 -0.037 0.000 2.368 26 R HA 0.591 4.929 4.340 -0.002 0.000 0.302 26 R C -1.885 174.279 176.300 -0.225 0.000 1.002 26 R CA -0.739 55.365 56.100 0.007 0.000 0.929 26 R CB 0.413 30.715 30.300 0.002 0.000 1.073 26 R HN 0.417 nan 8.270 nan 0.000 0.464 27 F N 3.474 123.498 119.950 0.123 0.000 2.493 27 F HA 0.455 4.980 4.527 -0.003 0.000 0.329 27 F C -0.571 175.276 175.800 0.079 0.000 1.126 27 F CA -0.866 57.193 58.000 0.098 0.000 0.937 27 F CB 2.057 41.113 39.000 0.094 0.000 1.146 27 F HN 0.089 nan 8.300 nan 0.000 0.442 28 V N 3.675 123.699 119.914 0.184 0.000 2.459 28 V HA 0.322 4.441 4.120 -0.002 0.000 0.295 28 V C -0.155 176.018 176.094 0.131 0.000 1.029 28 V CA -1.178 61.203 62.300 0.135 0.000 0.874 28 V CB 1.535 33.406 31.823 0.080 0.000 0.985 28 V HN 0.846 nan 8.190 nan 0.000 0.438 29 N N 2.489 121.266 118.700 0.128 0.000 2.727 29 N HA -0.181 4.558 4.740 -0.002 0.000 0.249 29 N C 0.357 175.929 175.510 0.104 0.000 1.048 29 N CA 0.663 53.782 53.050 0.115 0.000 0.714 29 N CB -0.681 37.861 38.487 0.091 0.000 0.959 29 N HN 0.714 nan 8.380 nan 0.000 0.544 30 R N 1.035 121.612 120.500 0.128 0.000 2.502 30 R HA 0.031 4.369 4.340 -0.002 0.000 0.292 30 R C 0.317 176.649 176.300 0.054 0.000 0.998 30 R CA 0.584 56.712 56.100 0.048 0.000 1.056 30 R CB 0.419 30.775 30.300 0.092 0.000 0.939 30 R HN 0.265 nan 8.270 nan 0.000 0.411 31 E N 3.771 123.936 120.200 -0.058 0.000 2.176 31 E HA 0.194 4.543 4.350 -0.002 0.000 0.267 31 E C -1.567 174.949 176.600 -0.140 0.000 0.893 31 E CA -0.675 55.729 56.400 0.007 0.000 0.761 31 E CB 0.831 30.581 29.700 0.084 0.000 1.133 31 E HN 0.418 nan 8.360 nan 0.000 0.409 32 Y N 2.878 122.993 120.300 -0.309 0.000 2.377 32 Y HA 0.371 4.920 4.550 -0.001 0.000 0.339 32 Y C 0.075 175.888 175.900 -0.145 0.000 1.011 32 Y CA -0.814 57.051 58.100 -0.391 0.000 1.093 32 Y CB 1.891 39.724 38.460 -1.044 0.000 1.201 32 Y HN 0.455 nan 8.280 nan 0.000 0.455 33 M N 5.480 125.167 119.600 0.144 0.000 2.125 33 M HA 0.588 5.067 4.480 -0.002 0.000 0.321 33 M C -2.003 174.467 176.300 0.283 0.000 0.983 33 M CA -0.272 55.148 55.300 0.201 0.000 0.934 33 M CB 0.603 33.293 32.600 0.149 0.000 1.542 33 M HN 0.623 nan 8.290 nan 0.000 0.424 34 I N 6.276 127.012 120.570 0.276 0.000 2.389 34 I HA 0.404 4.573 4.170 -0.002 0.000 0.288 34 I C -0.678 175.593 176.117 0.257 0.000 0.999 34 I CA -0.858 60.602 61.300 0.266 0.000 1.129 34 I CB 1.650 39.806 38.000 0.260 0.000 1.288 34 I HN 0.561 nan 8.210 nan 0.000 0.444 35 I N 5.078 125.824 120.570 0.292 0.000 2.336 35 I HA 0.303 4.472 4.170 -0.002 0.000 0.292 35 I C 0.195 176.473 176.117 0.268 0.000 0.991 35 I CA -0.287 61.178 61.300 0.274 0.000 1.227 35 I CB 1.351 39.533 38.000 0.304 0.000 1.366 35 I HN 0.479 nan 8.210 nan 0.000 0.466 36 T N 7.517 122.187 114.554 0.194 0.000 2.758 36 T HA 0.562 4.911 4.350 -0.002 0.000 0.285 36 T C -0.495 174.305 174.700 0.166 0.000 0.981 36 T CA -0.324 61.847 62.100 0.119 0.000 0.965 36 T CB 0.649 69.557 68.868 0.066 0.000 0.927 36 T HN 0.452 nan 8.240 nan 0.000 0.448 37 Y N 0.803 121.147 120.300 0.073 0.000 2.570 37 Y HA 0.744 5.293 4.550 -0.002 0.000 0.345 37 Y C -0.175 175.752 175.900 0.045 0.000 1.014 37 Y CA -1.818 56.313 58.100 0.051 0.000 1.063 37 Y CB 1.188 39.673 38.460 0.042 0.000 1.272 37 Y HN 0.500 nan 8.280 nan 0.000 0.477 38 R N 1.762 122.380 120.500 0.196 0.000 2.357 38 R HA 0.537 4.876 4.340 -0.002 0.000 0.296 38 R C -0.745 175.689 176.300 0.223 0.000 1.052 38 R CA -0.002 56.168 56.100 0.118 0.000 0.988 38 R CB 1.095 31.451 30.300 0.093 0.000 1.025 38 R HN 1.023 nan 8.270 nan 0.000 0.469 39 T N 1.014 115.645 114.554 0.129 0.000 2.773 39 T HA 0.134 4.482 4.350 -0.002 0.000 0.278 39 T C -1.297 173.457 174.700 0.090 0.000 1.011 39 T CA -0.713 61.488 62.100 0.169 0.000 1.014 39 T CB 1.259 70.242 68.868 0.191 0.000 1.293 39 T HN 0.674 nan 8.240 nan 0.000 0.554 40 D N 1.104 121.553 120.400 0.082 0.000 2.383 40 D HA 0.263 4.902 4.640 -0.002 0.000 0.252 40 D C -1.559 174.765 176.300 0.040 0.000 1.166 40 D CA -1.900 52.131 54.000 0.051 0.000 0.879 40 D CB 1.576 42.404 40.800 0.045 0.000 1.164 40 D HN 0.129 nan 8.370 nan 0.000 0.462 41 P HA -0.096 nan 4.420 nan 0.000 0.216 41 P C 0.901 178.211 177.300 0.016 0.000 1.150 41 P CA 1.355 64.466 63.100 0.018 0.000 0.837 41 P CB 0.104 31.811 31.700 0.012 0.000 0.786 42 A N -0.118 122.712 122.820 0.017 0.000 2.019 42 A HA -0.039 4.280 4.320 -0.002 0.000 0.219 42 A C 2.269 179.865 177.584 0.020 0.000 1.164 42 A CA 1.812 53.858 52.037 0.014 0.000 0.644 42 A CB -1.400 17.607 19.000 0.013 0.000 0.805 42 A HN 0.215 nan 8.150 nan 0.000 0.449 43 A N -0.245 122.593 122.820 0.029 0.000 1.970 43 A HA 0.078 4.397 4.320 -0.002 0.000 0.216 43 A C 2.037 179.647 177.584 0.042 0.000 1.170 43 A CA 1.189 53.250 52.037 0.039 0.000 0.645 43 A CB -0.428 18.604 19.000 0.054 0.000 0.816 43 A HN 0.472 nan 8.150 nan 0.000 0.447 44 I N -0.585 120.006 120.570 0.036 0.000 2.286 44 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 44 I C 2.394 178.521 176.117 0.016 0.000 1.104 44 I CA 1.280 62.599 61.300 0.033 0.000 1.397 44 I CB -0.336 37.677 38.000 0.022 0.000 1.072 44 I HN 0.374 nan 8.210 nan 0.000 0.417 45 E N 0.883 121.087 120.200 0.006 0.000 2.204 45 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 45 E C 2.268 178.863 176.600 -0.008 0.000 0.990 45 E CA 1.059 57.453 56.400 -0.009 0.000 0.821 45 E CB -0.098 29.596 29.700 -0.009 0.000 0.750 45 E HN 0.504 nan 8.360 nan 0.000 0.477 46 A N 0.711 123.535 122.820 0.006 0.000 2.019 46 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 46 A C 2.238 179.827 177.584 0.009 0.000 1.164 46 A CA 1.590 53.632 52.037 0.008 0.000 0.644 46 A CB -0.154 18.856 19.000 0.017 0.000 0.805 46 A HN 0.250 nan 8.150 nan 0.000 0.449 47 V N -4.374 115.551 119.914 0.019 0.000 3.556 47 V HA 0.421 4.539 4.120 -0.002 0.000 0.287 47 V C 0.376 176.479 176.094 0.015 0.000 1.422 47 V CA -0.433 61.891 62.300 0.040 0.000 1.038 47 V CB -0.314 31.560 31.823 0.085 0.000 0.850 47 V HN 0.168 nan 8.190 nan 0.000 0.437 48 L N 4.761 125.953 121.223 -0.053 0.000 2.278 48 L HA 0.609 4.948 4.340 -0.002 0.000 0.287 48 L C -2.149 174.583 176.870 -0.229 0.000 1.072 48 L CA -2.021 52.702 54.840 -0.195 0.000 0.819 48 L CB 0.674 42.644 42.059 -0.148 0.000 1.176 48 L HN 0.176 nan 8.230 nan 0.000 0.435 49 P HA 0.183 nan 4.420 nan 0.000 0.281 49 P C -0.679 176.500 177.300 -0.201 0.000 1.252 49 P CA -0.448 62.521 63.100 -0.218 0.000 0.778 49 P CB 0.810 32.381 31.700 -0.214 0.000 0.895 50 E N 3.968 124.096 120.200 -0.121 0.000 2.404 50 E HA 0.039 4.388 4.350 -0.002 0.000 0.261 50 E C -1.294 175.199 176.600 -0.178 0.000 1.074 50 E CA -1.366 54.948 56.400 -0.142 0.000 0.917 50 E CB 0.346 29.990 29.700 -0.094 0.000 0.965 50 E HN 0.418 nan 8.360 nan 0.000 0.433 51 P HA 0.004 nan 4.420 nan 0.000 0.249 51 P C -0.099 177.100 177.300 -0.167 0.000 1.241 51 P CA 0.421 63.332 63.100 -0.315 0.000 0.781 51 P CB 0.127 31.572 31.700 -0.425 0.000 1.088 52 L N 0.309 121.362 121.223 -0.284 0.000 2.461 52 L HA 0.095 4.434 4.340 -0.002 0.000 0.272 52 L C 0.903 177.683 176.870 -0.150 0.000 1.197 52 L CA 0.355 55.040 54.840 -0.258 0.000 0.836 52 L CB 0.043 41.854 42.059 -0.413 0.000 1.105 52 L HN -0.049 nan 8.230 nan 0.000 0.477 53 Q N 2.991 122.739 119.800 -0.088 0.000 2.353 53 Q HA 0.393 4.731 4.340 -0.002 0.000 0.268 53 Q C -0.514 175.461 176.000 -0.042 0.000 1.045 53 Q CA -0.682 55.084 55.803 -0.061 0.000 0.811 53 Q CB 2.563 31.276 28.738 -0.042 0.000 1.305 53 Q HN 0.592 nan 8.270 nan 0.000 0.447 54 M N 1.527 121.104 119.600 -0.039 0.000 2.250 54 M HA 0.192 4.671 4.480 -0.002 0.000 0.337 54 M C -0.084 176.211 176.300 -0.007 0.000 1.161 54 M CA 0.374 55.662 55.300 -0.020 0.000 1.088 54 M CB 0.573 33.161 32.600 -0.020 0.000 1.639 54 M HN 0.840 nan 8.290 nan 0.000 0.447 55 A N 3.663 126.485 122.820 0.003 0.000 3.658 55 A HA 0.444 4.763 4.320 -0.002 0.000 0.188 55 A C -0.508 177.077 177.584 0.001 0.000 1.601 55 A CA -0.343 51.698 52.037 0.005 0.000 1.765 55 A CB -0.159 18.849 19.000 0.015 0.000 1.546 55 A HN 0.766 nan 8.150 nan 0.000 0.555 56 E N 1.556 121.757 120.200 0.001 0.000 2.404 56 E HA 0.277 4.626 4.350 -0.002 0.000 0.261 56 E C -2.346 174.249 176.600 -0.007 0.000 1.074 56 E CA -1.419 54.980 56.400 -0.002 0.000 0.917 56 E CB -0.064 29.634 29.700 -0.003 0.000 0.965 56 E HN 0.303 nan 8.360 nan 0.000 0.433 57 P HA 0.035 nan 4.420 nan 0.000 0.231 57 P C -0.923 176.362 177.300 -0.026 0.000 1.756 57 P CA 0.230 63.326 63.100 -0.006 0.000 0.990 57 P CB 0.054 31.759 31.700 0.009 0.000 1.973 58 V N 1.997 121.877 119.914 -0.057 0.000 2.876 58 V HA 0.406 4.525 4.120 -0.002 0.000 0.312 58 V C -0.284 175.694 176.094 -0.193 0.000 1.085 58 V CA -0.855 61.375 62.300 -0.116 0.000 0.945 58 V CB 3.153 34.939 31.823 -0.062 0.000 1.017 58 V HN -0.044 nan 8.190 nan 0.000 0.428 59 V N 4.947 124.617 119.914 -0.408 0.000 2.588 59 V HA 0.539 4.657 4.120 -0.002 0.000 0.304 59 V C -0.317 175.576 176.094 -0.334 0.000 1.042 59 V CA -0.905 61.133 62.300 -0.437 0.000 0.877 59 V CB 2.160 33.538 31.823 -0.741 0.000 0.996 59 V HN 0.824 nan 8.190 nan 0.000 0.425 60 R N 3.341 123.767 120.500 -0.123 0.000 2.202 60 R HA 0.419 4.758 4.340 -0.002 0.000 0.334 60 R C -1.273 175.042 176.300 0.026 0.000 1.036 60 R CA -0.394 55.698 56.100 -0.014 0.000 0.878 60 R CB 0.868 31.170 30.300 0.005 0.000 1.067 60 R HN 0.686 nan 8.270 nan 0.000 0.457 61 Y N 3.343 123.677 120.300 0.056 0.000 2.335 61 Y HA 0.150 4.699 4.550 -0.003 0.000 0.339 61 Y C -0.171 175.715 175.900 -0.023 0.000 0.987 61 Y CA -0.622 57.504 58.100 0.044 0.000 1.140 61 Y CB 0.991 39.553 38.460 0.170 0.000 1.173 61 Y HN 0.574 nan 8.280 nan 0.000 0.486 62 E N 4.919 124.776 120.200 -0.572 0.000 2.256 62 E HA 0.486 4.835 4.350 -0.002 0.000 0.267 62 E C -1.984 174.284 176.600 -0.554 0.000 0.892 62 E CA -0.845 55.379 56.400 -0.293 0.000 0.775 62 E CB 1.937 31.558 29.700 -0.131 0.000 1.207 62 E HN 0.450 nan 8.360 nan 0.000 0.420 63 F N 2.025 121.967 119.950 -0.013 0.000 2.477 63 F HA 0.496 5.022 4.527 -0.002 0.000 0.335 63 F C -0.325 175.380 175.800 -0.159 0.000 1.130 63 F CA -0.764 57.211 58.000 -0.042 0.000 0.948 63 F CB 1.512 40.528 39.000 0.026 0.000 1.154 63 F HN 0.338 nan 8.300 nan 0.000 0.439 64 I N 3.455 123.961 120.570 -0.107 0.000 2.466 64 I HA 0.464 4.633 4.170 -0.002 0.000 0.289 64 I C -0.436 175.527 176.117 -0.256 0.000 1.026 64 I CA -0.837 60.253 61.300 -0.350 0.000 1.078 64 I CB 2.087 39.688 38.000 -0.665 0.000 1.249 64 I HN 0.479 nan 8.210 nan 0.000 0.429 65 R N 5.630 125.991 120.500 -0.233 0.000 2.297 65 R HA 0.596 4.935 4.340 -0.002 0.000 0.308 65 R C -0.777 175.372 176.300 -0.252 0.000 1.029 65 R CA -0.513 55.475 56.100 -0.187 0.000 0.929 65 R CB 1.364 31.610 30.300 -0.088 0.000 1.046 65 R HN 0.560 nan 8.270 nan 0.000 0.461 66 M N 5.206 124.609 119.600 -0.327 0.000 2.488 66 M HA 0.222 4.701 4.480 -0.002 0.000 0.204 66 M C -1.729 174.465 176.300 -0.176 0.000 0.969 66 M CA -1.565 53.559 55.300 -0.293 0.000 0.720 66 M CB 1.950 34.192 32.600 -0.596 0.000 1.427 66 M HN 0.307 nan 8.290 nan 0.000 0.427 67 P HA -0.047 nan 4.420 nan 0.000 0.230 67 P C -0.342 176.977 177.300 0.031 0.000 1.158 67 P CA 1.243 64.341 63.100 -0.003 0.000 0.769 67 P CB 0.231 31.938 31.700 0.011 0.000 0.807 68 D N -0.366 120.057 120.400 0.039 0.000 2.319 68 D HA 0.223 4.862 4.640 -0.002 0.000 0.237 68 D C -1.312 174.978 176.300 -0.017 0.000 1.353 68 D CA -0.365 53.654 54.000 0.031 0.000 0.992 68 D CB 0.528 41.348 40.800 0.033 0.000 1.368 68 D HN -0.260 nan 8.370 nan 0.000 0.564 69 S N 1.768 117.440 115.700 -0.047 0.000 2.779 69 S HA 0.368 4.837 4.470 -0.002 0.000 0.293 69 S C -0.065 174.430 174.600 -0.175 0.000 1.150 69 S CA -0.891 57.148 58.200 -0.269 0.000 1.057 69 S CB 1.247 64.437 63.200 -0.016 0.000 1.021 69 S HN 0.466 nan 8.310 nan 0.000 0.485 70 T N 0.273 114.664 114.554 -0.272 0.000 2.908 70 T HA 0.461 4.809 4.350 -0.002 0.000 0.301 70 T C 1.512 176.052 174.700 -0.267 0.000 1.019 70 T CA 0.464 62.445 62.100 -0.198 0.000 1.152 70 T CB 0.440 69.195 68.868 -0.190 0.000 0.966 70 T HN 1.468 nan 8.240 nan 0.000 0.540 71 G N 2.210 110.904 108.800 -0.177 0.000 2.284 71 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.247 71 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.247 71 G C 0.420 175.285 174.900 -0.058 0.000 1.012 71 G CA 0.445 45.431 45.100 -0.190 0.000 0.618 71 G HN 0.659 nan 8.290 nan 0.000 0.521 72 F N 0.358 120.388 119.950 0.133 0.000 2.577 72 F HA 0.519 5.045 4.527 -0.002 0.000 0.276 72 F C 1.992 177.861 175.800 0.114 0.000 1.032 72 F CA 1.238 59.301 58.000 0.104 0.000 1.297 72 F CB -0.076 38.994 39.000 0.116 0.000 1.061 72 F HN 1.118 nan 8.300 nan 0.000 0.680 73 G N 0.063 109.056 108.800 0.322 0.000 2.545 73 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.211 73 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.211 73 G C -1.498 173.572 174.900 0.284 0.000 1.167 73 G CA -0.181 45.064 45.100 0.241 0.000 1.151 73 G HN 0.208 nan 8.290 nan 0.000 0.581 74 D N 0.549 121.112 120.400 0.271 0.000 2.469 74 D HA 0.634 5.273 4.640 -0.002 0.000 0.251 74 D C -0.390 176.065 176.300 0.257 0.000 1.173 74 D CA -0.332 53.785 54.000 0.195 0.000 0.882 74 D CB 0.629 41.493 40.800 0.107 0.000 1.129 74 D HN 0.856 nan 8.370 nan 0.000 0.549 75 Y N -0.056 120.275 120.300 0.052 0.000 2.829 75 Y HA 0.782 5.330 4.550 -0.003 0.000 0.322 75 Y C -1.195 174.705 175.900 -0.000 0.000 1.357 75 Y CA -1.038 57.073 58.100 0.018 0.000 1.081 75 Y CB 0.969 39.426 38.460 -0.004 0.000 1.339 75 Y HN 0.085 nan 8.280 nan 0.000 0.469 76 S N 0.419 116.183 115.700 0.106 0.000 2.595 76 S HA 0.517 4.986 4.470 -0.002 0.000 0.281 76 S C -1.776 172.870 174.600 0.078 0.000 1.117 76 S CA -0.847 57.349 58.200 -0.007 0.000 0.873 76 S CB 2.125 65.342 63.200 0.029 0.000 1.108 76 S HN 0.695 nan 8.310 nan 0.000 0.477 77 E N 0.743 120.933 120.200 -0.016 0.000 2.340 77 E HA 0.598 4.947 4.350 -0.002 0.000 0.273 77 E C -1.740 174.836 176.600 -0.041 0.000 0.891 77 E CA -0.375 56.007 56.400 -0.030 0.000 0.757 77 E CB 2.268 31.881 29.700 -0.145 0.000 1.231 77 E HN 0.517 nan 8.360 nan 0.000 0.439 78 S N 1.355 117.039 115.700 -0.027 0.000 2.541 78 S HA 0.894 5.363 4.470 -0.002 0.000 0.280 78 S C -0.901 173.593 174.600 -0.177 0.000 1.112 78 S CA 0.047 58.144 58.200 -0.172 0.000 0.925 78 S CB 1.410 64.570 63.200 -0.066 0.000 1.067 78 S HN 0.667 nan 8.310 nan 0.000 0.479 79 G N 1.712 110.200 108.800 -0.520 0.000 2.677 79 G HA2 0.553 4.512 3.960 -0.002 0.000 0.291 79 G HA3 0.553 4.512 3.960 -0.002 0.000 0.291 79 G C -2.091 172.421 174.900 -0.646 0.000 1.435 79 G CA -0.485 44.368 45.100 -0.412 0.000 0.826 79 G HN 0.660 nan 8.290 nan 0.000 0.491 80 Q N 0.069 119.681 119.800 -0.313 0.000 2.327 80 Q HA 0.621 4.960 4.340 -0.002 0.000 0.270 80 Q C -1.283 174.650 176.000 -0.111 0.000 1.022 80 Q CA -0.565 55.131 55.803 -0.177 0.000 0.773 80 Q CB 2.298 31.068 28.738 0.054 0.000 1.251 80 Q HN 0.401 nan 8.270 nan 0.000 0.457 81 V N 4.771 124.632 119.914 -0.088 0.000 2.656 81 V HA 0.521 4.640 4.120 -0.002 0.000 0.307 81 V C -0.581 175.504 176.094 -0.016 0.000 1.051 81 V CA -0.838 61.431 62.300 -0.052 0.000 0.893 81 V CB 1.953 33.752 31.823 -0.040 0.000 0.999 81 V HN 0.685 nan 8.190 nan 0.000 0.426 82 I N 5.630 126.224 120.570 0.039 0.000 2.378 82 I HA 0.422 4.590 4.170 -0.002 0.000 0.291 82 I C -2.433 173.729 176.117 0.075 0.000 0.992 82 I CA -2.755 58.580 61.300 0.058 0.000 1.154 82 I CB 1.852 39.928 38.000 0.125 0.000 1.315 82 I HN 0.365 nan 8.210 nan 0.000 0.448 83 P HA 0.118 nan 4.420 nan 0.000 0.264 83 P C -0.448 176.891 177.300 0.066 0.000 1.193 83 P CA 0.258 63.387 63.100 0.048 0.000 0.763 83 P CB 0.809 32.521 31.700 0.020 0.000 0.810 84 V N -0.129 119.844 119.914 0.097 0.000 3.130 84 V HA 0.809 4.928 4.120 -0.002 0.000 0.310 84 V C -0.449 175.705 176.094 0.100 0.000 1.158 84 V CA -0.800 61.550 62.300 0.083 0.000 1.029 84 V CB 1.904 33.772 31.823 0.075 0.000 1.057 84 V HN 0.537 nan 8.190 nan 0.000 0.436 85 T N 1.588 116.178 114.554 0.060 0.000 2.888 85 T HA 0.772 5.121 4.350 -0.002 0.000 0.284 85 T C -1.480 173.267 174.700 0.080 0.000 1.017 85 T CA -0.464 61.681 62.100 0.075 0.000 1.022 85 T CB 1.089 69.976 68.868 0.032 0.000 1.013 85 T HN 1.022 nan 8.240 nan 0.000 0.465 86 F N 4.313 124.193 119.950 -0.118 0.000 2.689 86 F HA 0.469 4.995 4.527 -0.002 0.000 0.332 86 F C 0.419 176.153 175.800 -0.110 0.000 1.209 86 F CA -0.809 57.045 58.000 -0.242 0.000 1.028 86 F CB 0.952 39.569 39.000 -0.638 0.000 1.291 86 F HN 0.830 nan 8.300 nan 0.000 0.500 87 R N 4.067 124.184 120.500 -0.639 0.000 3.422 87 R HA -0.203 4.136 4.340 -0.002 0.000 0.267 87 R C 0.927 177.103 176.300 -0.207 0.000 1.074 87 R CA 0.964 56.767 56.100 -0.494 0.000 0.718 87 R CB -1.889 28.004 30.300 -0.679 0.000 1.157 87 R HN 1.533 nan 8.270 nan 0.000 0.440 88 G N -0.286 108.438 108.800 -0.127 0.000 2.184 88 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.264 88 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.264 88 G C -0.098 174.800 174.900 -0.004 0.000 0.975 88 G CA 0.557 45.624 45.100 -0.054 0.000 0.642 88 G HN 0.528 nan 8.290 nan 0.000 0.536 89 E N 0.086 120.306 120.200 0.033 0.000 2.151 89 E HA 0.534 4.883 4.350 -0.002 0.000 0.275 89 E C 0.474 177.169 176.600 0.157 0.000 0.936 89 E CA -0.994 55.471 56.400 0.107 0.000 0.777 89 E CB 0.682 30.486 29.700 0.174 0.000 1.108 89 E HN 0.293 nan 8.360 nan 0.000 0.401 90 R N 2.582 123.151 120.500 0.115 0.000 2.389 90 R HA 0.409 4.747 4.340 -0.002 0.000 0.295 90 R C -0.193 176.193 176.300 0.143 0.000 1.075 90 R CA 0.303 56.469 56.100 0.111 0.000 1.005 90 R CB 0.820 31.154 30.300 0.056 0.000 0.987 90 R HN 0.674 nan 8.270 nan 0.000 0.452 91 G N 0.664 109.574 108.800 0.184 0.000 2.846 91 G HA2 0.344 4.303 3.960 -0.002 0.000 0.299 91 G HA3 0.344 4.303 3.960 -0.002 0.000 0.299 91 G C -1.486 173.488 174.900 0.124 0.000 1.242 91 G CA -0.409 44.773 45.100 0.137 0.000 0.800 91 G HN 0.627 nan 8.290 nan 0.000 0.538 92 S N -1.606 114.146 115.700 0.086 0.000 2.568 92 S HA 0.720 5.189 4.470 -0.002 0.000 0.293 92 S C -1.685 173.053 174.600 0.230 0.000 1.089 92 S CA -0.684 57.578 58.200 0.102 0.000 0.945 92 S CB 2.181 65.378 63.200 -0.005 0.000 1.077 92 S HN 1.161 nan 8.310 nan 0.000 0.485 93 Y N 1.337 121.680 120.300 0.071 0.000 2.341 93 Y HA 0.525 5.074 4.550 -0.001 0.000 0.338 93 Y C -0.476 175.448 175.900 0.040 0.000 0.965 93 Y CA -0.540 57.602 58.100 0.070 0.000 1.108 93 Y CB 1.781 40.268 38.460 0.046 0.000 1.180 93 Y HN 0.810 nan 8.280 nan 0.000 0.458 94 T N 8.340 122.624 114.554 -0.450 0.000 2.723 94 T HA 0.119 4.467 4.350 -0.002 0.000 0.297 94 T C 0.900 175.186 174.700 -0.690 0.000 0.925 94 T CA -0.289 61.570 62.100 -0.402 0.000 1.030 94 T CB 0.730 69.516 68.868 -0.136 0.000 0.905 94 T HN 0.744 nan 8.240 nan 0.000 0.502 95 L N 3.600 124.569 121.223 -0.424 0.000 2.168 95 L HA 0.547 4.886 4.340 -0.002 0.000 0.203 95 L C 0.768 177.529 176.870 -0.181 0.000 1.078 95 L CA 1.081 55.753 54.840 -0.280 0.000 0.780 95 L CB -0.178 41.855 42.059 -0.044 0.000 0.939 95 L HN 0.722 nan 8.230 nan 0.000 0.451 96 A N -0.699 122.021 122.820 -0.167 0.000 2.589 96 A HA 0.709 5.028 4.320 -0.002 0.000 0.296 96 A C -1.120 176.288 177.584 -0.293 0.000 1.062 96 A CA -0.445 51.459 52.037 -0.221 0.000 0.686 96 A CB 1.240 20.214 19.000 -0.043 0.000 1.282 96 A HN 0.061 nan 8.150 nan 0.000 0.404 97 M N 0.978 120.231 119.600 -0.578 0.000 2.470 97 M HA 0.615 5.094 4.480 -0.002 0.000 0.285 97 M C -1.999 173.819 176.300 -0.803 0.000 1.213 97 M CA -0.014 55.004 55.300 -0.470 0.000 0.901 97 M CB 2.411 34.815 32.600 -0.327 0.000 1.718 97 M HN 0.651 nan 8.290 nan 0.000 0.469 98 F N 2.481 122.383 119.950 -0.081 0.000 2.561 98 F HA 0.724 5.250 4.527 -0.002 0.000 0.313 98 F C -1.051 174.721 175.800 -0.047 0.000 1.126 98 F CA -0.750 57.236 58.000 -0.022 0.000 0.918 98 F CB 1.705 40.739 39.000 0.058 0.000 1.199 98 F HN 0.265 nan 8.300 nan 0.000 0.444 99 L N 2.292 123.566 121.223 0.084 0.000 2.393 99 L HA 0.467 4.805 4.340 -0.002 0.000 0.260 99 L C -0.309 176.568 176.870 0.012 0.000 1.002 99 L CA -0.566 54.283 54.840 0.015 0.000 0.818 99 L CB 2.038 44.010 42.059 -0.145 0.000 1.369 99 L HN 0.627 nan 8.230 nan 0.000 0.412 100 D N -0.844 119.578 120.400 0.036 0.000 2.643 100 D HA 0.259 4.897 4.640 -0.002 0.000 0.244 100 D C -0.711 175.579 176.300 -0.017 0.000 1.257 100 D CA -0.102 53.907 54.000 0.015 0.000 0.831 100 D CB 0.220 41.050 40.800 0.049 0.000 1.043 100 D HN 0.301 nan 8.370 nan 0.000 0.488 101 D N -0.247 120.084 120.400 -0.116 0.000 2.977 101 D HA 0.092 4.731 4.640 -0.002 0.000 0.220 101 D C 0.545 176.695 176.300 -0.249 0.000 1.267 101 D CA -0.385 53.516 54.000 -0.164 0.000 0.884 101 D CB 2.139 42.811 40.800 -0.213 0.000 1.667 101 D HN -0.190 nan 8.370 nan 0.000 0.536 102 Q N 3.571 123.285 119.800 -0.144 0.000 2.033 102 Q HA 0.186 4.525 4.340 -0.002 0.000 0.196 102 Q C -1.339 174.579 176.000 -0.137 0.000 0.970 102 Q CA 1.685 57.417 55.803 -0.119 0.000 0.828 102 Q CB -0.893 27.822 28.738 -0.039 0.000 0.895 102 Q HN 0.374 nan 8.270 nan 0.000 0.440 103 P HA -0.135 nan 4.420 nan 0.000 0.216 103 P C -1.654 175.471 177.300 -0.292 0.000 1.153 103 P CA 2.383 65.527 63.100 0.073 0.000 0.858 103 P CB -1.020 30.859 31.700 0.299 0.000 0.789 104 P HA -0.061 nan 4.420 nan 0.000 0.229 104 P C 1.711 178.478 177.300 -0.888 0.000 1.160 104 P CA 0.932 63.114 63.100 -1.529 0.000 0.777 104 P CB -0.206 30.392 31.700 -1.837 0.000 0.814 105 L N -0.154 120.720 121.223 -0.583 0.000 2.007 105 L HA -0.056 4.282 4.340 -0.002 0.000 0.205 105 L C 2.596 179.279 176.870 -0.311 0.000 1.073 105 L CA 1.707 56.318 54.840 -0.382 0.000 0.744 105 L CB -0.826 41.077 42.059 -0.259 0.000 0.898 105 L HN -0.086 nan 8.230 nan 0.000 0.435 106 A N -0.359 122.307 122.820 -0.257 0.000 1.902 106 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 106 A C 2.251 179.521 177.584 -0.522 0.000 1.181 106 A CA 1.629 53.550 52.037 -0.193 0.000 0.623 106 A CB -1.396 17.634 19.000 0.049 0.000 0.818 106 A HN 0.538 nan 8.150 nan 0.000 0.443 107 G N -0.541 107.699 108.800 -0.933 0.000 2.421 107 G HA2 0.018 3.976 3.960 -0.002 0.000 0.216 107 G HA3 0.018 3.976 3.960 -0.002 0.000 0.216 107 G C 1.564 176.176 174.900 -0.481 0.000 1.171 107 G CA 1.268 45.470 45.100 -1.496 0.000 0.775 107 G HN 0.712 nan 8.290 nan 0.000 0.543 108 G N 0.460 109.084 108.800 -0.294 0.000 2.440 108 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.218 108 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.218 108 G C 1.979 176.999 174.900 0.200 0.000 1.154 108 G CA 0.897 46.051 45.100 0.090 0.000 0.767 108 G HN 0.451 nan 8.290 nan 0.000 0.552 109 R N 0.224 120.712 120.500 -0.019 0.000 2.066 109 R HA 0.019 4.357 4.340 -0.002 0.000 0.232 109 R C 2.544 178.847 176.300 0.006 0.000 1.131 109 R CA 1.462 57.563 56.100 0.002 0.000 0.955 109 R CB -0.271 30.003 30.300 -0.044 0.000 0.851 109 R HN 0.410 nan 8.270 nan 0.000 0.432 110 E N 0.201 120.374 120.200 -0.044 0.000 2.158 110 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 110 E C 1.658 178.251 176.600 -0.012 0.000 0.982 110 E CA 0.510 56.909 56.400 -0.001 0.000 0.823 110 E CB 0.159 29.908 29.700 0.082 0.000 0.766 110 E HN 0.081 nan 8.360 nan 0.000 0.468 111 L N -0.475 120.714 121.223 -0.057 0.000 2.116 111 L HA 0.045 4.384 4.340 -0.002 0.000 0.200 111 L C 1.721 178.475 176.870 -0.194 0.000 1.084 111 L CA 1.315 56.048 54.840 -0.177 0.000 0.766 111 L CB -0.263 41.569 42.059 -0.379 0.000 0.930 111 L HN 0.196 nan 8.230 nan 0.000 0.453 112 W N -0.367 120.894 121.300 -0.065 0.000 2.494 112 W HA 0.281 4.940 4.660 -0.002 0.000 0.286 112 W C 1.224 177.611 176.519 -0.220 0.000 1.218 112 W CA 0.888 58.123 57.345 -0.185 0.000 1.313 112 W CB -0.450 28.734 29.460 -0.460 0.000 1.105 112 W HN 0.434 nan 8.180 nan 0.000 0.561 113 G N 0.206 109.050 108.800 0.074 0.000 2.167 113 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.194 113 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.194 113 G C -0.429 174.428 174.900 -0.071 0.000 1.027 113 G CA -0.744 44.356 45.100 0.000 0.000 0.717 113 G HN -0.010 nan 8.290 nan 0.000 0.501 114 F N 1.096 121.029 119.950 -0.029 0.000 2.484 114 F HA 0.382 4.909 4.527 -0.001 0.000 0.360 114 F C -0.821 174.886 175.800 -0.155 0.000 1.101 114 F CA -1.462 56.455 58.000 -0.138 0.000 1.251 114 F CB 0.920 39.774 39.000 -0.243 0.000 1.132 114 F HN -0.034 nan 8.300 nan 0.000 0.570 115 P HA 0.061 nan 4.420 nan 0.000 0.226 115 P C -0.879 176.310 177.300 -0.185 0.000 1.783 115 P CA -0.091 62.953 63.100 -0.094 0.000 0.980 115 P CB -0.183 31.433 31.700 -0.139 0.000 1.967 116 K N 1.663 121.965 120.400 -0.162 0.000 2.172 116 K HA 0.382 4.701 4.320 -0.002 0.000 0.276 116 K C 0.430 176.896 176.600 -0.223 0.000 1.013 116 K CA -0.498 55.640 56.287 -0.249 0.000 0.913 116 K CB 1.502 33.864 32.500 -0.229 0.000 1.055 116 K HN 0.136 nan 8.250 nan 0.000 0.461 117 K N 0.624 120.851 120.400 -0.287 0.000 2.346 117 K HA 0.590 4.908 4.320 -0.002 0.000 0.238 117 K C -0.962 175.671 176.600 0.055 0.000 1.039 117 K CA -1.025 55.225 56.287 -0.062 0.000 0.861 117 K CB 1.792 34.345 32.500 0.088 0.000 1.278 117 K HN 0.585 nan 8.250 nan 0.000 0.460 118 A N 0.237 123.121 122.820 0.107 0.000 2.316 118 A HA 0.791 5.110 4.320 -0.002 0.000 0.284 118 A C -0.069 177.546 177.584 0.052 0.000 1.115 118 A CA 0.160 52.212 52.037 0.024 0.000 0.812 118 A CB 0.660 19.611 19.000 -0.083 0.000 1.064 118 A HN 0.715 nan 8.150 nan 0.000 0.489 119 G N 0.001 108.817 108.800 0.027 0.000 2.495 119 G HA2 0.510 4.469 3.960 -0.002 0.000 0.294 119 G HA3 0.510 4.469 3.960 -0.002 0.000 0.294 119 G C -1.707 173.192 174.900 -0.002 0.000 1.397 119 G CA -0.796 44.295 45.100 -0.014 0.000 0.790 119 G HN 0.530 nan 8.290 nan 0.000 0.486 120 K N 1.916 122.315 120.400 -0.002 0.000 2.478 120 K HA 0.525 4.844 4.320 -0.002 0.000 0.236 120 K C -2.553 174.091 176.600 0.073 0.000 1.021 120 K CA -1.668 54.634 56.287 0.025 0.000 1.010 120 K CB 1.881 34.381 32.500 0.001 0.000 1.331 120 K HN 0.227 nan 8.250 nan 0.000 0.470 121 P HA 0.368 nan 4.420 nan 0.000 0.288 121 P C -0.933 176.441 177.300 0.124 0.000 1.267 121 P CA -0.711 62.489 63.100 0.166 0.000 0.815 121 P CB 1.293 33.100 31.700 0.177 0.000 0.989 122 R N 1.672 122.246 120.500 0.123 0.000 2.744 122 R HA 0.754 5.093 4.340 -0.002 0.000 0.279 122 R C -1.315 174.990 176.300 0.007 0.000 0.977 122 R CA -1.040 55.092 56.100 0.054 0.000 0.906 122 R CB 1.833 32.152 30.300 0.032 0.000 1.197 122 R HN 0.320 nan 8.270 nan 0.000 0.463 123 L N 1.976 123.192 121.223 -0.011 0.000 2.504 123 L HA 0.393 4.732 4.340 -0.002 0.000 0.265 123 L C -1.439 175.401 176.870 -0.050 0.000 0.975 123 L CA 0.001 54.805 54.840 -0.060 0.000 0.864 123 L CB 1.544 43.586 42.059 -0.028 0.000 1.212 123 L HN 0.690 nan 8.230 nan 0.000 0.416 124 E N 3.616 123.784 120.200 -0.054 0.000 2.383 124 E HA 0.589 4.938 4.350 -0.002 0.000 0.275 124 E C -1.267 175.265 176.600 -0.113 0.000 0.918 124 E CA -1.201 55.137 56.400 -0.102 0.000 0.764 124 E CB 2.429 32.020 29.700 -0.182 0.000 1.252 124 E HN 0.218 nan 8.360 nan 0.000 0.449 125 V N 1.975 121.790 119.914 -0.165 0.000 2.488 125 V HA 0.112 4.231 4.120 -0.002 0.000 0.277 125 V C -0.174 175.724 176.094 -0.327 0.000 1.046 125 V CA -0.243 61.970 62.300 -0.144 0.000 0.986 125 V CB 0.158 31.897 31.823 -0.139 0.000 0.989 125 V HN 0.629 nan 8.190 nan 0.000 0.475 126 H N 5.258 124.283 119.070 -0.075 0.000 2.632 126 H HA 0.358 4.911 4.556 -0.004 0.000 0.258 126 H C 0.339 175.620 175.328 -0.079 0.000 1.278 126 H CA -0.267 55.738 56.048 -0.072 0.000 1.352 126 H CB 1.386 31.112 29.762 -0.060 0.000 1.418 126 H HN 0.866 nan 8.280 nan 0.000 0.513 127 Q N 0.899 120.668 119.800 -0.051 0.000 1.897 127 Q HA -0.296 4.043 4.340 -0.002 0.000 0.299 127 Q C 1.127 177.060 176.000 -0.112 0.000 2.223 127 Q CA 2.444 58.201 55.803 -0.076 0.000 0.824 127 Q CB -0.924 27.798 28.738 -0.026 0.000 1.731 127 Q HN 0.741 nan 8.270 nan 0.000 0.634 128 D N -0.858 119.518 120.400 -0.039 0.000 2.407 128 D HA 0.158 4.797 4.640 -0.002 0.000 0.208 128 D C -0.137 176.198 176.300 0.058 0.000 1.083 128 D CA 0.805 54.803 54.000 -0.005 0.000 0.844 128 D CB 0.291 41.110 40.800 0.033 0.000 0.967 128 D HN 0.276 nan 8.370 nan 0.000 0.506 129 T N 1.168 115.750 114.554 0.046 0.000 2.829 129 T HA 0.421 4.770 4.350 -0.002 0.000 0.280 129 T C -0.631 174.109 174.700 0.066 0.000 0.999 129 T CA -0.722 61.413 62.100 0.058 0.000 0.983 129 T CB 2.080 70.964 68.868 0.027 0.000 0.968 129 T HN -0.015 nan 8.240 nan 0.000 0.446 130 L N 4.831 126.084 121.223 0.050 0.000 2.281 130 L HA 0.538 4.877 4.340 -0.002 0.000 0.285 130 L C -0.886 175.941 176.870 -0.072 0.000 1.074 130 L CA -0.033 54.793 54.840 -0.023 0.000 0.817 130 L CB 0.367 42.339 42.059 -0.145 0.000 1.168 130 L HN 0.437 nan 8.230 nan 0.000 0.434 131 V N 5.078 124.956 119.914 -0.059 0.000 2.409 131 V HA 0.708 4.827 4.120 -0.002 0.000 0.291 131 V C 0.522 176.447 176.094 -0.282 0.000 1.020 131 V CA -0.425 61.797 62.300 -0.130 0.000 0.848 131 V CB 1.321 33.117 31.823 -0.045 0.000 0.990 131 V HN 0.887 nan 8.190 nan 0.000 0.430 132 G N 3.012 111.462 108.800 -0.584 0.000 2.416 132 G HA2 0.698 4.657 3.960 -0.002 0.000 0.324 132 G HA3 0.698 4.657 3.960 -0.002 0.000 0.324 132 G C -0.404 173.853 174.900 -1.071 0.000 1.194 132 G CA -0.317 44.033 45.100 -1.250 0.000 0.922 132 G HN 0.873 nan 8.290 nan 0.000 0.467 133 S N 0.512 115.918 115.700 -0.491 0.000 2.569 133 S HA 0.766 5.235 4.470 -0.002 0.000 0.280 133 S C -1.359 173.432 174.600 0.317 0.000 1.111 133 S CA -0.885 57.310 58.200 -0.009 0.000 0.887 133 S CB 2.159 65.339 63.200 -0.033 0.000 1.095 133 S HN 0.933 nan 8.310 nan 0.000 0.476 134 L N 1.450 122.860 121.223 0.311 0.000 2.409 134 L HA 0.695 5.034 4.340 -0.002 0.000 0.272 134 L C -1.909 175.011 176.870 0.083 0.000 0.980 134 L CA -0.161 54.801 54.840 0.203 0.000 0.826 134 L CB 1.811 43.983 42.059 0.188 0.000 1.268 134 L HN 0.782 nan 8.230 nan 0.000 0.407 135 D N 4.077 124.504 120.400 0.046 0.000 2.256 135 D HA 0.338 4.977 4.640 -0.002 0.000 0.246 135 D C -1.396 174.911 176.300 0.012 0.000 1.042 135 D CA 0.212 54.226 54.000 0.024 0.000 0.841 135 D CB 2.138 42.943 40.800 0.008 0.000 1.223 135 D HN 0.384 nan 8.370 nan 0.000 0.470 136 F N 1.774 121.628 119.950 -0.160 0.000 2.382 136 F HA 0.415 4.942 4.527 -0.000 0.000 0.361 136 F C 1.104 176.842 175.800 -0.102 0.000 1.109 136 F CA 0.109 57.978 58.000 -0.218 0.000 1.031 136 F CB 0.652 39.356 39.000 -0.493 0.000 1.234 136 F HN 0.605 nan 8.300 nan 0.000 0.445 137 G N 6.669 115.332 108.800 -0.227 0.000 2.614 137 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.303 137 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.303 137 G C -1.633 173.265 174.900 -0.002 0.000 1.270 137 G CA 0.067 45.117 45.100 -0.082 0.000 0.988 137 G HN 0.537 nan 8.290 nan 0.000 0.551 138 P HA 0.266 nan 4.420 nan 0.000 0.249 138 P C 0.096 177.419 177.300 0.038 0.000 1.241 138 P CA 0.565 63.681 63.100 0.026 0.000 0.781 138 P CB 0.076 31.791 31.700 0.024 0.000 1.088 139 V N 1.488 121.453 119.914 0.084 0.000 2.357 139 V HA 0.294 4.413 4.120 -0.002 0.000 0.284 139 V C 0.577 176.705 176.094 0.056 0.000 1.018 139 V CA -1.002 61.351 62.300 0.089 0.000 0.841 139 V CB 1.408 33.359 31.823 0.214 0.000 0.991 139 V HN -0.083 nan 8.190 nan 0.000 0.437 140 R N 4.748 125.238 120.500 -0.017 0.000 2.421 140 R HA 0.236 4.575 4.340 -0.002 0.000 0.305 140 R C 0.702 177.026 176.300 0.040 0.000 1.039 140 R CA 0.299 56.388 56.100 -0.018 0.000 1.003 140 R CB 0.084 30.331 30.300 -0.089 0.000 0.959 140 R HN 0.810 nan 8.270 nan 0.000 0.427 141 I N 0.537 121.163 120.570 0.094 0.000 4.187 141 I HA 0.503 4.672 4.170 -0.002 0.000 0.326 141 I C 0.046 176.219 176.117 0.093 0.000 1.302 141 I CA -0.243 61.125 61.300 0.113 0.000 1.196 141 I CB 0.661 38.636 38.000 -0.042 0.000 1.095 141 I HN 0.438 nan 8.210 nan 0.000 0.411 142 A N 0.847 123.733 122.820 0.109 0.000 2.459 142 A HA 0.771 5.090 4.320 -0.002 0.000 0.296 142 A C -0.722 176.964 177.584 0.170 0.000 1.039 142 A CA -0.293 51.773 52.037 0.049 0.000 0.698 142 A CB 1.407 20.358 19.000 -0.081 0.000 1.261 142 A HN 0.141 nan 8.150 nan 0.000 0.405 143 T N 1.291 115.896 114.554 0.085 0.000 2.937 143 T HA 0.697 5.045 4.350 -0.002 0.000 0.297 143 T C 0.027 174.721 174.700 -0.010 0.000 0.991 143 T CA -0.068 62.048 62.100 0.026 0.000 0.990 143 T CB 1.712 70.587 68.868 0.011 0.000 0.991 143 T HN 1.315 nan 8.240 nan 0.000 0.440 144 G N 1.517 110.252 108.800 -0.109 0.000 2.524 144 G HA2 0.763 4.722 3.960 -0.002 0.000 0.310 144 G HA3 0.763 4.722 3.960 -0.002 0.000 0.310 144 G C -0.626 174.187 174.900 -0.145 0.000 1.279 144 G CA -0.790 44.282 45.100 -0.046 0.000 0.974 144 G HN 0.818 nan 8.290 nan 0.000 0.484 145 T N -1.301 113.213 114.554 -0.067 0.000 2.900 145 T HA 0.790 5.139 4.350 -0.002 0.000 0.303 145 T C -0.503 174.169 174.700 -0.047 0.000 1.142 145 T CA -0.790 61.264 62.100 -0.076 0.000 1.007 145 T CB 1.973 70.801 68.868 -0.066 0.000 1.156 145 T HN 0.475 nan 8.240 nan 0.000 0.490 146 M N 1.205 120.769 119.600 -0.060 0.000 2.531 146 M HA 0.563 5.042 4.480 -0.002 0.000 0.286 146 M C 0.626 176.873 176.300 -0.088 0.000 1.232 146 M CA -0.891 54.367 55.300 -0.071 0.000 0.877 146 M CB 2.552 35.121 32.600 -0.052 0.000 1.726 146 M HN 1.080 nan 8.290 nan 0.000 0.463 147 G N 0.370 109.048 108.800 -0.203 0.000 2.664 147 G HA2 0.119 4.078 3.960 -0.002 0.000 0.242 147 G HA3 0.119 4.078 3.960 -0.002 0.000 0.242 147 G C -1.489 173.411 174.900 -0.000 0.000 1.225 147 G CA 0.005 44.974 45.100 -0.218 0.000 0.849 147 G HN 0.674 nan 8.290 nan 0.000 0.581 148 Y N 0.934 121.283 120.300 0.082 0.000 2.477 148 Y HA 0.272 4.821 4.550 -0.002 0.000 0.349 148 Y C 1.050 177.034 175.900 0.139 0.000 0.977 148 Y CA -0.303 57.838 58.100 0.068 0.000 1.214 148 Y CB 0.219 38.691 38.460 0.020 0.000 1.124 148 Y HN 0.724 nan 8.280 nan 0.000 0.521 149 K N 4.477 124.748 120.400 -0.214 0.000 3.148 149 K HA -0.336 3.983 4.320 -0.002 0.000 0.267 149 K C 0.401 177.078 176.600 0.128 0.000 0.996 149 K CA 0.935 57.019 56.287 -0.338 0.000 0.737 149 K CB -1.624 30.237 32.500 -1.065 0.000 1.308 149 K HN 0.875 nan 8.250 nan 0.000 0.470 150 Y N 0.569 120.897 120.300 0.046 0.000 2.128 150 Y HA -0.229 4.320 4.550 -0.002 0.000 0.284 150 Y C 1.376 177.349 175.900 0.122 0.000 1.154 150 Y CA 1.311 59.462 58.100 0.085 0.000 1.149 150 Y CB 0.296 38.807 38.460 0.086 0.000 0.976 150 Y HN 0.432 nan 8.280 nan 0.000 0.505 151 E N -0.455 119.952 120.200 0.345 0.000 2.366 151 E HA 0.613 4.962 4.350 -0.002 0.000 0.278 151 E C -1.404 175.366 176.600 0.284 0.000 0.923 151 E CA -1.090 55.467 56.400 0.260 0.000 0.761 151 E CB 1.677 31.486 29.700 0.182 0.000 1.231 151 E HN 0.003 nan 8.360 nan 0.000 0.443 152 A N 2.764 125.701 122.820 0.196 0.000 2.483 152 A HA 0.343 4.662 4.320 -0.002 0.000 0.238 152 A C -0.355 177.212 177.584 -0.028 0.000 1.070 152 A CA -0.335 51.725 52.037 0.039 0.000 0.770 152 A CB 0.300 19.301 19.000 0.001 0.000 1.008 152 A HN 0.631 nan 8.150 nan 0.000 0.497 153 L N 1.210 122.344 121.223 -0.148 0.000 2.325 153 L HA 0.291 4.630 4.340 -0.002 0.000 0.278 153 L C -0.188 176.593 176.870 -0.148 0.000 1.023 153 L CA -0.893 53.875 54.840 -0.121 0.000 0.811 153 L CB 1.447 43.421 42.059 -0.143 0.000 1.249 153 L HN 0.791 nan 8.230 nan 0.000 0.431 154 D N 3.578 123.913 120.400 -0.108 0.000 2.402 154 D HA -0.051 4.588 4.640 -0.002 0.000 0.268 154 D C 1.099 177.311 176.300 -0.147 0.000 1.294 154 D CA 0.305 54.241 54.000 -0.107 0.000 0.945 154 D CB 0.724 41.476 40.800 -0.079 0.000 1.112 154 D HN 0.367 nan 8.370 nan 0.000 0.517 155 R N 2.429 122.837 120.500 -0.153 0.000 2.148 155 R HA -0.084 4.255 4.340 -0.002 0.000 0.227 155 R C 1.898 178.107 176.300 -0.152 0.000 1.103 155 R CA 0.364 56.358 56.100 -0.177 0.000 0.983 155 R CB -0.350 29.856 30.300 -0.156 0.000 0.874 155 R HN 0.330 nan 8.270 nan 0.000 0.451 156 S N 0.615 116.246 115.700 -0.116 0.000 2.387 156 S HA -0.017 4.451 4.470 -0.002 0.000 0.226 156 S C 1.963 176.500 174.600 -0.105 0.000 1.026 156 S CA 0.974 59.116 58.200 -0.096 0.000 0.972 156 S CB 0.034 63.192 63.200 -0.071 0.000 0.814 156 S HN 0.436 nan 8.310 nan 0.000 0.477 157 A N 1.204 123.957 122.820 -0.111 0.000 1.902 157 A HA -0.014 4.304 4.320 -0.002 0.000 0.217 157 A C 2.066 179.554 177.584 -0.160 0.000 1.181 157 A CA 1.446 53.415 52.037 -0.113 0.000 0.623 157 A CB -0.761 18.180 19.000 -0.099 0.000 0.818 157 A HN 0.510 nan 8.150 nan 0.000 0.443 158 L N -0.235 120.857 121.223 -0.219 0.000 2.017 158 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 158 L C 2.252 178.945 176.870 -0.295 0.000 1.073 158 L CA 1.724 56.362 54.840 -0.335 0.000 0.745 158 L CB -0.646 41.138 42.059 -0.458 0.000 0.894 158 L HN 0.382 nan 8.230 nan 0.000 0.432 159 L N -0.664 120.429 121.223 -0.216 0.000 2.191 159 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 159 L C 2.553 179.351 176.870 -0.120 0.000 1.103 159 L CA 1.074 55.819 54.840 -0.159 0.000 0.769 159 L CB -0.781 41.208 42.059 -0.116 0.000 0.908 159 L HN 0.376 nan 8.230 nan 0.000 0.438 160 A N -1.096 121.656 122.820 -0.113 0.000 1.930 160 A HA -0.169 4.150 4.320 -0.002 0.000 0.215 160 A C 2.522 180.056 177.584 -0.083 0.000 1.176 160 A CA 1.539 53.528 52.037 -0.080 0.000 0.632 160 A CB -0.539 18.419 19.000 -0.069 0.000 0.819 160 A HN 0.366 nan 8.150 nan 0.000 0.445 161 S N -0.040 115.589 115.700 -0.120 0.000 2.368 161 S HA -0.095 4.374 4.470 -0.002 0.000 0.225 161 S C 1.794 176.318 174.600 -0.126 0.000 1.030 161 S CA 1.438 59.563 58.200 -0.125 0.000 0.999 161 S CB -0.502 62.598 63.200 -0.168 0.000 0.844 161 S HN 0.464 nan 8.310 nan 0.000 0.459 162 L N 0.834 121.965 121.223 -0.153 0.000 2.551 162 L HA 0.136 4.475 4.340 -0.002 0.000 0.228 162 L C 2.514 179.363 176.870 -0.035 0.000 1.153 162 L CA 0.715 55.491 54.840 -0.107 0.000 0.851 162 L CB -0.384 41.598 42.059 -0.128 0.000 0.959 162 L HN 0.468 nan 8.230 nan 0.000 0.451 163 A N -0.265 122.538 122.820 -0.029 0.000 2.169 163 A HA 0.027 4.346 4.320 -0.002 0.000 0.210 163 A C 0.980 178.616 177.584 0.087 0.000 1.168 163 A CA -0.239 51.815 52.037 0.030 0.000 0.813 163 A CB -0.140 18.855 19.000 -0.007 0.000 0.861 163 A HN 0.476 nan 8.150 nan 0.000 0.481 164 E N 1.578 121.780 120.200 0.003 0.000 2.392 164 E HA 0.296 4.645 4.350 -0.002 0.000 0.259 164 E C -2.502 173.989 176.600 -0.182 0.000 1.108 164 E CA -1.821 54.564 56.400 -0.025 0.000 0.916 164 E CB 0.140 29.810 29.700 -0.050 0.000 0.989 164 E HN 0.147 nan 8.360 nan 0.000 0.432 165 P HA 0.043 nan 4.420 nan 0.000 0.271 165 P C -1.011 175.728 177.300 -0.936 0.000 1.218 165 P CA -0.235 62.346 63.100 -0.865 0.000 0.780 165 P CB 0.506 31.743 31.700 -0.772 0.000 0.901 166 N N 2.082 120.074 118.700 -1.180 0.000 2.442 166 N HA 0.332 5.071 4.740 -0.002 0.000 0.274 166 N C -0.891 174.131 175.510 -0.814 0.000 1.002 166 N CA -0.218 52.256 53.050 -0.960 0.000 0.910 166 N CB 0.834 38.489 38.487 -1.386 0.000 1.244 166 N HN 0.261 nan 8.380 nan 0.000 0.492 167 F N 1.634 121.500 119.950 -0.140 0.000 2.422 167 F HA 0.578 5.104 4.527 -0.002 0.000 0.333 167 F C 0.388 176.228 175.800 0.067 0.000 1.095 167 F CA -0.607 57.378 58.000 -0.024 0.000 1.038 167 F CB 1.310 40.296 39.000 -0.023 0.000 1.156 167 F HN 0.079 nan 8.300 nan 0.000 0.483 168 L N 3.585 124.965 121.223 0.261 0.000 2.422 168 L HA 0.471 4.810 4.340 -0.002 0.000 0.264 168 L C -1.407 175.590 176.870 0.212 0.000 0.984 168 L CA -1.106 53.811 54.840 0.128 0.000 0.819 168 L CB 2.330 44.345 42.059 -0.074 0.000 1.330 168 L HN 0.383 nan 8.230 nan 0.000 0.410 169 L N 3.443 124.814 121.223 0.248 0.000 2.259 169 L HA 0.382 4.721 4.340 -0.002 0.000 0.288 169 L C -0.085 176.848 176.870 0.106 0.000 1.051 169 L CA -0.017 54.949 54.840 0.211 0.000 0.824 169 L CB 0.617 42.815 42.059 0.232 0.000 1.206 169 L HN 0.494 nan 8.230 nan 0.000 0.429 170 K N 6.033 126.493 120.400 0.099 0.000 2.276 170 K HA 0.522 4.841 4.320 -0.002 0.000 0.285 170 K C -1.206 175.426 176.600 0.054 0.000 1.062 170 K CA -0.320 56.003 56.287 0.060 0.000 0.918 170 K CB 0.471 33.005 32.500 0.058 0.000 1.055 170 K HN 0.732 nan 8.250 nan 0.000 0.477 171 I N 5.680 126.267 120.570 0.029 0.000 2.498 171 I HA 0.392 4.561 4.170 -0.002 0.000 0.290 171 I C -0.717 175.412 176.117 0.020 0.000 1.032 171 I CA -0.965 60.346 61.300 0.019 0.000 1.073 171 I CB 1.785 39.784 38.000 -0.001 0.000 1.251 171 I HN 0.445 nan 8.210 nan 0.000 0.426 172 I N 7.113 127.699 120.570 0.027 0.000 2.534 172 I HA 0.363 4.532 4.170 -0.002 0.000 0.288 172 I C -2.479 173.663 176.117 0.042 0.000 1.077 172 I CA -2.141 59.177 61.300 0.031 0.000 1.051 172 I CB 2.239 40.259 38.000 0.033 0.000 1.234 172 I HN 0.225 nan 8.210 nan 0.000 0.425 173 P HA 0.127 nan 4.420 nan 0.000 0.271 173 P C -0.476 176.886 177.300 0.103 0.000 1.218 173 P CA 0.051 63.187 63.100 0.060 0.000 0.780 173 P CB 0.864 32.585 31.700 0.035 0.000 0.901 174 H N 1.318 120.391 119.070 0.004 0.000 2.603 174 H HA 0.077 4.632 4.556 -0.002 0.000 0.370 174 H C 1.441 176.772 175.328 0.004 0.000 1.225 174 H CA -0.186 55.864 56.048 0.004 0.000 1.410 174 H CB 0.700 30.465 29.762 0.004 0.000 1.495 174 H HN 0.155 nan 8.280 nan 0.000 0.602 175 V N 0.223 119.793 119.914 -0.573 0.000 2.527 175 V HA -0.247 3.872 4.120 -0.002 0.000 0.255 175 V C 1.365 177.332 176.094 -0.211 0.000 1.081 175 V CA 2.231 64.307 62.300 -0.373 0.000 1.092 175 V CB -0.650 30.925 31.823 -0.412 0.000 0.673 175 V HN 0.880 nan 8.190 nan 0.000 0.470 176 D N 0.056 120.354 120.400 -0.170 0.000 2.340 176 D HA 0.265 4.903 4.640 -0.002 0.000 0.220 176 D C 1.701 178.007 176.300 0.011 0.000 1.039 176 D CA 0.842 54.824 54.000 -0.030 0.000 0.866 176 D CB 0.254 41.081 40.800 0.045 0.000 0.913 176 D HN 0.918 nan 8.370 nan 0.000 0.523 177 G N 0.211 109.023 108.800 0.020 0.000 2.213 177 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.236 177 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.236 177 G C 0.434 175.362 174.900 0.047 0.000 0.991 177 G CA 0.344 45.461 45.100 0.028 0.000 0.629 177 G HN 0.836 nan 8.290 nan 0.000 0.517 178 S N 1.016 116.760 115.700 0.073 0.000 2.592 178 S HA 0.626 5.095 4.470 -0.002 0.000 0.271 178 S C -2.285 172.360 174.600 0.075 0.000 1.326 178 S CA -1.004 57.235 58.200 0.065 0.000 1.024 178 S CB 1.686 64.927 63.200 0.067 0.000 0.921 178 S HN 0.188 nan 8.310 nan 0.000 0.527 179 P HA 0.307 nan 4.420 nan 0.000 0.267 179 P C 0.122 177.443 177.300 0.035 0.000 1.205 179 P CA -0.310 62.813 63.100 0.038 0.000 0.765 179 P CB 0.622 32.333 31.700 0.018 0.000 0.828 180 R N 3.667 124.195 120.500 0.047 0.000 2.225 180 R HA 0.305 4.644 4.340 -0.002 0.000 0.194 180 R C 0.174 176.480 176.300 0.011 0.000 0.957 180 R CA 0.897 57.005 56.100 0.013 0.000 1.042 180 R CB 0.088 30.428 30.300 0.068 0.000 1.004 180 R HN 0.415 nan 8.270 nan 0.000 0.509 181 I N -0.383 120.205 120.570 0.030 0.000 2.533 181 I HA 0.302 4.471 4.170 -0.002 0.000 0.290 181 I C -1.341 174.805 176.117 0.049 0.000 1.056 181 I CA -1.011 60.310 61.300 0.036 0.000 1.057 181 I CB 2.392 40.412 38.000 0.035 0.000 1.240 181 I HN 0.008 nan 8.210 nan 0.000 0.423 182 C N 6.783 126.132 119.300 0.081 0.000 3.102 182 C HA 0.470 4.929 4.460 -0.002 0.000 0.363 182 C C -1.130 174.036 174.990 0.294 0.000 1.048 182 C CA -0.059 59.027 59.018 0.113 0.000 1.330 182 C CB -0.228 27.545 27.740 0.055 0.000 1.771 182 C HN 0.943 nan 8.230 nan 0.000 0.526 183 E N 4.952 125.335 120.200 0.305 0.000 2.375 183 E HA 0.454 4.803 4.350 -0.002 0.000 0.280 183 E C -1.740 175.049 176.600 0.316 0.000 0.972 183 E CA -0.893 55.710 56.400 0.338 0.000 0.782 183 E CB 1.236 31.023 29.700 0.146 0.000 1.229 183 E HN 0.538 nan 8.360 nan 0.000 0.439 184 L N 2.025 123.426 121.223 0.297 0.000 2.331 184 L HA 0.400 4.739 4.340 -0.002 0.000 0.278 184 L C -0.556 176.411 176.870 0.161 0.000 1.106 184 L CA -0.784 54.169 54.840 0.189 0.000 0.824 184 L CB 1.285 43.341 42.059 -0.004 0.000 1.142 184 L HN 0.385 nan 8.230 nan 0.000 0.443 185 V N 4.597 124.624 119.914 0.189 0.000 2.540 185 V HA 0.467 4.586 4.120 -0.002 0.000 0.302 185 V C -0.077 176.159 176.094 0.235 0.000 1.035 185 V CA -0.743 61.670 62.300 0.187 0.000 0.873 185 V CB 2.089 33.995 31.823 0.139 0.000 0.992 185 V HN 0.701 nan 8.190 nan 0.000 0.428 186 R N 4.033 124.655 120.500 0.203 0.000 2.387 186 R HA 0.613 4.952 4.340 -0.002 0.000 0.314 186 R C -1.644 174.683 176.300 0.045 0.000 0.958 186 R CA -0.393 55.720 56.100 0.022 0.000 0.846 186 R CB 1.540 31.906 30.300 0.110 0.000 1.147 186 R HN 0.809 nan 8.270 nan 0.000 0.447 187 Y N 1.016 121.192 120.300 -0.207 0.000 2.581 187 Y HA 0.557 5.106 4.550 -0.002 0.000 0.345 187 Y C -1.393 174.345 175.900 -0.270 0.000 1.036 187 Y CA -1.054 57.013 58.100 -0.055 0.000 1.042 187 Y CB 1.612 40.166 38.460 0.157 0.000 1.289 187 Y HN 0.478 nan 8.280 nan 0.000 0.471 188 H N 0.623 119.783 119.070 0.151 0.000 2.747 188 H HA 0.419 4.974 4.556 -0.002 0.000 0.371 188 H C -0.943 174.544 175.328 0.264 0.000 1.161 188 H CA -0.591 55.483 56.048 0.044 0.000 1.167 188 H CB 2.462 32.246 29.762 0.037 0.000 1.732 188 H HN 0.841 nan 8.280 nan 0.000 0.544 189 T N -0.154 114.578 114.554 0.296 0.000 2.744 189 T HA 0.428 4.777 4.350 -0.002 0.000 0.291 189 T C 0.601 175.421 174.700 0.199 0.000 0.957 189 T CA -0.750 61.511 62.100 0.268 0.000 1.002 189 T CB 0.986 69.979 68.868 0.210 0.000 0.919 189 T HN 0.692 nan 8.240 nan 0.000 0.468 190 T N -0.755 113.916 114.554 0.194 0.000 2.718 190 T HA 0.480 4.829 4.350 -0.002 0.000 0.267 190 T C -0.464 174.308 174.700 0.120 0.000 0.957 190 T CA -0.714 61.462 62.100 0.126 0.000 1.025 190 T CB 0.583 69.514 68.868 0.106 0.000 1.355 190 T HN 0.540 nan 8.240 nan 0.000 0.572 191 D N -0.075 120.376 120.400 0.085 0.000 2.702 191 D HA -0.117 4.522 4.640 -0.002 0.000 0.233 191 D C -0.223 176.124 176.300 0.078 0.000 1.164 191 D CA 0.359 54.404 54.000 0.076 0.000 0.638 191 D CB -1.678 39.175 40.800 0.088 0.000 1.041 191 D HN 0.484 nan 8.370 nan 0.000 0.422 192 V N 0.126 120.078 119.914 0.063 0.000 2.521 192 V HA 0.407 4.526 4.120 -0.002 0.000 0.286 192 V C 0.914 177.030 176.094 0.035 0.000 1.034 192 V CA 0.073 62.407 62.300 0.057 0.000 1.045 192 V CB 1.452 33.292 31.823 0.029 0.000 0.974 192 V HN 0.384 nan 8.190 nan 0.000 0.480 193 A N 7.027 129.877 122.820 0.049 0.000 2.311 193 A HA 0.702 5.021 4.320 -0.002 0.000 0.306 193 A C -0.525 177.076 177.584 0.028 0.000 1.189 193 A CA -0.634 51.421 52.037 0.030 0.000 0.791 193 A CB 0.521 19.545 19.000 0.039 0.000 1.172 193 A HN 0.620 nan 8.150 nan 0.000 0.481 194 I N 2.717 123.278 120.570 -0.014 0.000 2.452 194 I HA 0.113 4.281 4.170 -0.002 0.000 0.287 194 I C 0.910 177.011 176.117 -0.026 0.000 1.079 194 I CA 0.395 61.674 61.300 -0.034 0.000 1.387 194 I CB 0.665 38.592 38.000 -0.121 0.000 1.404 194 I HN 0.793 nan 8.210 nan 0.000 0.522 195 K N 3.907 124.313 120.400 0.010 0.000 2.323 195 K HA 0.276 4.595 4.320 -0.002 0.000 0.197 195 K C 0.794 177.386 176.600 -0.015 0.000 1.043 195 K CA 0.186 56.489 56.287 0.026 0.000 0.997 195 K CB 0.552 33.102 32.500 0.082 0.000 0.807 195 K HN 0.883 nan 8.250 nan 0.000 0.497 196 G N -0.138 108.571 108.800 -0.153 0.000 2.442 196 G HA2 0.569 4.527 3.960 -0.002 0.000 0.296 196 G HA3 0.569 4.527 3.960 -0.002 0.000 0.296 196 G C -2.000 172.256 174.900 -1.073 0.000 1.564 196 G CA -0.393 44.364 45.100 -0.572 0.000 0.828 196 G HN 0.072 nan 8.290 nan 0.000 0.571 197 A N 0.723 122.465 122.820 -1.796 0.000 2.512 197 A HA 0.820 5.139 4.320 -0.002 0.000 0.294 197 A C -1.560 175.297 177.584 -1.211 0.000 1.054 197 A CA -0.633 50.724 52.037 -1.134 0.000 0.756 197 A CB 1.081 19.765 19.000 -0.525 0.000 1.293 197 A HN 0.968 nan 8.150 nan 0.000 0.395 198 W N 0.941 122.241 121.300 0.001 0.000 3.083 198 W HA 0.661 5.321 4.660 -0.001 0.000 0.333 198 W C 0.140 176.704 176.519 0.075 0.000 1.217 198 W CA -0.254 57.103 57.345 0.020 0.000 1.170 198 W CB 2.316 31.768 29.460 -0.014 0.000 1.437 198 W HN 1.077 nan 8.180 nan 0.000 0.557 199 S N 0.684 116.570 115.700 0.310 0.000 2.677 199 S HA 0.982 5.451 4.470 -0.002 0.000 0.304 199 S C -0.650 174.064 174.600 0.190 0.000 1.108 199 S CA -0.516 57.813 58.200 0.216 0.000 0.944 199 S CB 2.634 65.918 63.200 0.140 0.000 1.127 199 S HN 1.105 nan 8.310 nan 0.000 0.511 200 A N 0.456 123.317 122.820 0.069 0.000 2.549 200 A HA 0.766 5.085 4.320 -0.002 0.000 0.291 200 A C -3.269 174.221 177.584 -0.156 0.000 1.034 200 A CA -1.232 50.717 52.037 -0.147 0.000 0.655 200 A CB -0.077 18.749 19.000 -0.289 0.000 1.299 200 A HN 0.685 nan 8.150 nan 0.000 0.427 201 P HA 0.448 nan 4.420 nan 0.000 0.269 201 P C 0.207 177.444 177.300 -0.104 0.000 1.215 201 P CA 0.542 63.557 63.100 -0.141 0.000 0.780 201 P CB 0.899 32.510 31.700 -0.149 0.000 0.898 202 G N -0.145 108.635 108.800 -0.034 0.000 2.694 202 G HA2 0.634 4.593 3.960 -0.002 0.000 0.290 202 G HA3 0.634 4.593 3.960 -0.002 0.000 0.290 202 G C -1.363 173.540 174.900 0.005 0.000 1.386 202 G CA -0.597 44.500 45.100 -0.005 0.000 0.872 202 G HN 0.694 nan 8.290 nan 0.000 0.475 203 S N -1.144 114.561 115.700 0.008 0.000 2.556 203 S HA 0.804 5.273 4.470 -0.002 0.000 0.271 203 S C -1.721 172.880 174.600 0.002 0.000 1.135 203 S CA -0.759 57.438 58.200 -0.005 0.000 0.858 203 S CB 2.132 65.316 63.200 -0.027 0.000 1.114 203 S HN 1.210 nan 8.310 nan 0.000 0.468 204 L N 1.044 122.242 121.223 -0.041 0.000 2.455 204 L HA 0.738 5.077 4.340 -0.002 0.000 0.264 204 L C -1.038 175.726 176.870 -0.177 0.000 0.968 204 L CA -0.170 54.616 54.840 -0.090 0.000 0.827 204 L CB 2.020 44.005 42.059 -0.123 0.000 1.317 204 L HN 1.047 nan 8.230 nan 0.000 0.407 205 E N 4.164 124.247 120.200 -0.195 0.000 2.256 205 E HA 0.678 5.027 4.350 -0.002 0.000 0.268 205 E C -1.892 174.454 176.600 -0.423 0.000 0.877 205 E CA -0.595 55.629 56.400 -0.294 0.000 0.757 205 E CB 1.527 31.098 29.700 -0.216 0.000 1.183 205 E HN 0.647 nan 8.360 nan 0.000 0.418 206 L N 3.849 124.747 121.223 -0.540 0.000 2.342 206 L HA 0.563 4.901 4.340 -0.002 0.000 0.271 206 L C -0.385 176.114 176.870 -0.620 0.000 1.008 206 L CA -1.022 53.521 54.840 -0.496 0.000 0.818 206 L CB 1.807 43.654 42.059 -0.353 0.000 1.296 206 L HN 0.530 nan 8.230 nan 0.000 0.427 207 H N 1.125 120.146 119.070 -0.081 0.000 2.622 207 H HA 0.424 4.979 4.556 -0.001 0.000 0.363 207 H C -2.439 172.874 175.328 -0.025 0.000 1.151 207 H CA -1.828 54.192 56.048 -0.047 0.000 1.184 207 H CB 2.215 31.959 29.762 -0.030 0.000 1.643 207 H HN 0.326 nan 8.280 nan 0.000 0.531 208 P HA 0.110 nan 4.420 nan 0.000 0.274 208 P C -0.331 177.022 177.300 0.089 0.000 1.231 208 P CA 0.281 63.414 63.100 0.054 0.000 0.790 208 P CB 1.491 33.204 31.700 0.021 0.000 0.951 209 H N 0.352 119.390 119.070 -0.052 0.000 3.038 209 H HA 0.356 4.910 4.556 -0.003 0.000 0.362 209 H C 0.286 175.553 175.328 -0.101 0.000 1.167 209 H CA -0.291 55.705 56.048 -0.087 0.000 1.197 209 H CB 2.372 32.037 29.762 -0.162 0.000 1.840 209 H HN 0.374 nan 8.280 nan 0.000 0.540 210 A N 3.414 126.132 122.820 -0.169 0.000 1.972 210 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 210 A C 1.278 178.905 177.584 0.073 0.000 1.169 210 A CA 1.381 53.391 52.037 -0.045 0.000 0.635 210 A CB 0.012 18.946 19.000 -0.111 0.000 0.810 210 A HN 0.361 nan 8.150 nan 0.000 0.446 211 L N -2.299 119.062 121.223 0.230 0.000 2.766 211 L HA 0.433 4.772 4.340 -0.002 0.000 0.242 211 L C 0.959 177.662 176.870 -0.278 0.000 1.136 211 L CA 0.752 55.597 54.840 0.007 0.000 0.933 211 L CB 0.355 42.464 42.059 0.084 0.000 1.241 211 L HN 0.311 nan 8.230 nan 0.000 0.522 212 A N 0.402 123.019 122.820 -0.339 0.000 3.317 212 A HA 0.579 4.898 4.320 -0.002 0.000 0.307 212 A C -2.245 175.291 177.584 -0.079 0.000 1.003 212 A CA -0.549 51.294 52.037 -0.324 0.000 0.882 212 A CB 0.015 18.397 19.000 -1.030 0.000 1.136 212 A HN -0.043 nan 8.150 nan 0.000 0.488 213 P HA 0.086 nan 4.420 nan 0.000 0.237 213 P C 1.233 178.579 177.300 0.077 0.000 1.723 213 P CA 0.178 63.306 63.100 0.047 0.000 0.882 213 P CB -0.334 31.394 31.700 0.046 0.000 1.810 214 V N -1.982 117.986 119.914 0.091 0.000 2.594 214 V HA -0.175 3.944 4.120 -0.002 0.000 0.253 214 V C 2.214 178.362 176.094 0.089 0.000 1.069 214 V CA 1.784 64.171 62.300 0.144 0.000 1.082 214 V CB -1.818 30.124 31.823 0.199 0.000 0.680 214 V HN 0.197 nan 8.190 nan 0.000 0.469 215 A N 0.472 123.308 122.820 0.026 0.000 2.168 215 A HA 0.357 4.675 4.320 -0.002 0.000 0.215 215 A C 2.321 179.914 177.584 0.015 0.000 1.152 215 A CA 1.285 53.313 52.037 -0.015 0.000 0.716 215 A CB -0.713 18.267 19.000 -0.034 0.000 0.794 215 A HN 0.945 nan 8.150 nan 0.000 0.465 216 A N -1.219 121.627 122.820 0.044 0.000 2.225 216 A HA 0.217 4.536 4.320 -0.002 0.000 0.215 216 A C 0.563 178.193 177.584 0.077 0.000 1.164 216 A CA 0.673 52.741 52.037 0.052 0.000 0.710 216 A CB -0.238 18.793 19.000 0.052 0.000 0.780 216 A HN 0.308 nan 8.150 nan 0.000 0.473 217 L N 1.055 122.348 121.223 0.117 0.000 2.371 217 L HA 0.390 4.729 4.340 -0.002 0.000 0.262 217 L C -2.602 174.400 176.870 0.220 0.000 1.054 217 L CA -2.646 52.303 54.840 0.181 0.000 0.924 217 L CB 0.941 43.138 42.059 0.229 0.000 1.295 217 L HN -0.051 nan 8.230 nan 0.000 0.441 218 P HA 0.082 nan 4.420 nan 0.000 0.271 218 P C -0.238 177.055 177.300 -0.012 0.000 1.218 218 P CA -0.243 62.865 63.100 0.014 0.000 0.780 218 P CB 0.758 32.462 31.700 0.007 0.000 0.901 219 V N 4.563 124.295 119.914 -0.305 0.000 2.276 219 V HA 0.029 4.148 4.120 -0.002 0.000 0.249 219 V C 1.669 177.685 176.094 -0.130 0.000 1.160 219 V CA 0.399 62.407 62.300 -0.486 0.000 1.042 219 V CB -0.893 30.500 31.823 -0.716 0.000 1.224 219 V HN 0.516 nan 8.190 nan 0.000 0.496 220 L N 1.934 123.178 121.223 0.035 0.000 2.072 220 L HA 0.212 4.550 4.340 -0.002 0.000 0.205 220 L C 1.084 177.974 176.870 0.034 0.000 1.079 220 L CA 1.173 56.035 54.840 0.035 0.000 0.752 220 L CB 0.105 42.203 42.059 0.065 0.000 0.906 220 L HN 0.580 nan 8.230 nan 0.000 0.436 221 E N 0.029 120.277 120.200 0.080 0.000 2.307 221 E HA 0.240 4.589 4.350 -0.002 0.000 0.280 221 E C -1.397 175.273 176.600 0.116 0.000 0.900 221 E CA -0.390 56.052 56.400 0.070 0.000 0.790 221 E CB 2.429 32.167 29.700 0.063 0.000 1.261 221 E HN -0.224 nan 8.360 nan 0.000 0.405 222 V N 6.402 126.366 119.914 0.083 0.000 2.479 222 V HA 0.026 4.144 4.120 -0.002 0.000 0.281 222 V C 1.323 177.475 176.094 0.097 0.000 1.031 222 V CA 0.507 62.875 62.300 0.113 0.000 1.038 222 V CB 0.647 32.514 31.823 0.072 0.000 0.981 222 V HN 0.755 nan 8.190 nan 0.000 0.478 223 L N 3.645 124.936 121.223 0.113 0.000 2.269 223 L HA 0.217 4.556 4.340 -0.002 0.000 0.200 223 L C 1.026 177.939 176.870 0.073 0.000 1.069 223 L CA 0.797 55.685 54.840 0.081 0.000 0.804 223 L CB 0.191 42.293 42.059 0.073 0.000 0.987 223 L HN 0.827 nan 8.230 nan 0.000 0.468 224 S N -1.110 114.643 115.700 0.087 0.000 2.656 224 S HA 0.819 5.288 4.470 -0.002 0.000 0.273 224 S C -1.167 173.497 174.600 0.106 0.000 1.168 224 S CA -0.318 57.932 58.200 0.083 0.000 0.817 224 S CB 2.488 65.731 63.200 0.072 0.000 1.146 224 S HN 0.113 nan 8.310 nan 0.000 0.475 225 A N 1.017 123.901 122.820 0.106 0.000 2.459 225 A HA 0.882 5.201 4.320 -0.002 0.000 0.296 225 A C -0.664 177.017 177.584 0.161 0.000 1.039 225 A CA -0.988 51.130 52.037 0.134 0.000 0.698 225 A CB 1.313 20.374 19.000 0.101 0.000 1.261 225 A HN 1.219 nan 8.150 nan 0.000 0.405 226 R N 1.777 122.409 120.500 0.221 0.000 2.771 226 R HA 0.737 5.076 4.340 -0.002 0.000 0.274 226 R C -1.246 175.300 176.300 0.410 0.000 0.987 226 R CA -0.738 55.540 56.100 0.296 0.000 0.908 226 R CB 1.640 32.098 30.300 0.263 0.000 1.213 226 R HN 0.844 nan 8.270 nan 0.000 0.468 227 H N 2.912 122.189 119.070 0.345 0.000 2.840 227 H HA 0.493 5.048 4.556 -0.002 0.000 0.340 227 H C -1.655 173.968 175.328 0.493 0.000 1.004 227 H CA -0.879 55.357 56.048 0.313 0.000 1.288 227 H CB 1.186 31.099 29.762 0.252 0.000 1.607 227 H HN 0.600 nan 8.280 nan 0.000 0.522 228 F N 2.404 122.478 119.950 0.207 0.000 2.662 228 F HA 0.670 5.197 4.527 -0.001 0.000 0.312 228 F C -2.077 173.802 175.800 0.132 0.000 1.113 228 F CA -1.055 56.936 58.000 -0.015 0.000 0.951 228 F CB 0.888 39.798 39.000 -0.151 0.000 1.344 228 F HN 0.122 nan 8.300 nan 0.000 0.462 229 V N 1.270 121.324 119.914 0.233 0.000 2.656 229 V HA 0.741 4.860 4.120 -0.002 0.000 0.307 229 V C -0.499 175.728 176.094 0.222 0.000 1.051 229 V CA -0.639 61.790 62.300 0.215 0.000 0.893 229 V CB 1.503 33.449 31.823 0.206 0.000 0.999 229 V HN 1.333 nan 8.190 nan 0.000 0.426 230 C N 0.991 120.432 119.300 0.234 0.000 3.311 230 C HA 0.766 5.225 4.460 -0.002 0.000 0.325 230 C C -1.362 173.740 174.990 0.187 0.000 1.352 230 C CA -0.870 58.268 59.018 0.199 0.000 1.308 230 C CB 1.749 29.630 27.740 0.235 0.000 1.619 230 C HN 0.713 nan 8.230 nan 0.000 0.469 231 D N 1.811 122.303 120.400 0.154 0.000 2.193 231 D HA 0.808 5.447 4.640 -0.002 0.000 0.249 231 D C -0.019 176.392 176.300 0.183 0.000 1.034 231 D CA -0.048 54.053 54.000 0.169 0.000 0.902 231 D CB 1.647 42.523 40.800 0.127 0.000 1.182 231 D HN 0.943 nan 8.370 nan 0.000 0.436 232 L N -2.192 119.175 121.223 0.241 0.000 2.765 232 L HA 0.685 5.024 4.340 -0.002 0.000 0.263 232 L C -1.370 175.690 176.870 0.317 0.000 1.068 232 L CA -0.741 54.241 54.840 0.235 0.000 0.903 232 L CB 1.941 44.123 42.059 0.205 0.000 1.512 232 L HN 0.163 nan 8.230 nan 0.000 0.404 233 T N 2.335 117.063 114.554 0.289 0.000 2.792 233 T HA 0.440 4.789 4.350 -0.002 0.000 0.280 233 T C -0.228 174.708 174.700 0.393 0.000 0.990 233 T CA -0.311 61.998 62.100 0.348 0.000 0.960 233 T CB 1.569 70.584 68.868 0.245 0.000 0.939 233 T HN 0.517 nan 8.240 nan 0.000 0.439 234 L N 4.228 125.763 121.223 0.519 0.000 2.363 234 L HA 0.218 4.557 4.340 -0.002 0.000 0.286 234 L C -0.280 176.963 176.870 0.621 0.000 1.106 234 L CA -0.464 54.661 54.840 0.474 0.000 0.859 234 L CB 0.117 42.402 42.059 0.375 0.000 1.223 234 L HN 0.606 nan 8.230 nan 0.000 0.446 235 D N 4.563 125.297 120.400 0.558 0.000 2.362 235 D HA 0.191 4.830 4.640 -0.002 0.000 0.242 235 D C 0.339 177.064 176.300 0.709 0.000 1.132 235 D CA -0.188 54.135 54.000 0.538 0.000 0.907 235 D CB 1.297 42.336 40.800 0.399 0.000 1.195 235 D HN 0.377 nan 8.370 nan 0.000 0.429 236 L N 1.130 122.653 121.223 0.499 0.000 2.543 236 L HA 0.118 4.457 4.340 -0.002 0.000 0.285 236 L C 1.484 178.531 176.870 0.296 0.000 1.236 236 L CA 0.127 55.126 54.840 0.265 0.000 0.871 236 L CB 0.017 42.142 42.059 0.111 0.000 1.121 236 L HN 0.335 nan 8.230 nan 0.000 0.501 237 G N 1.553 110.474 108.800 0.202 0.000 2.588 237 G HA2 0.543 4.501 3.960 -0.002 0.000 0.281 237 G HA3 0.543 4.501 3.960 -0.002 0.000 0.281 237 G C -0.350 174.649 174.900 0.165 0.000 1.236 237 G CA -0.214 45.053 45.100 0.278 0.000 0.969 237 G HN 0.643 nan 8.290 nan 0.000 0.504 238 T N -2.846 111.813 114.554 0.174 0.000 2.893 238 T HA 0.522 4.871 4.350 -0.002 0.000 0.291 238 T C -0.392 174.392 174.700 0.140 0.000 1.028 238 T CA -0.721 61.462 62.100 0.139 0.000 0.995 238 T CB 1.658 70.616 68.868 0.150 0.000 1.051 238 T HN 0.401 nan 8.240 nan 0.000 0.470 239 V N 3.320 123.299 119.914 0.110 0.000 2.529 239 V HA 0.187 4.306 4.120 -0.002 0.000 0.292 239 V C 1.536 177.713 176.094 0.138 0.000 1.028 239 V CA 0.229 62.593 62.300 0.107 0.000 1.074 239 V CB 0.784 32.645 31.823 0.062 0.000 0.958 239 V HN 0.960 nan 8.190 nan 0.000 0.481 240 V N 1.859 121.878 119.914 0.174 0.000 3.556 240 V HA 0.523 4.642 4.120 -0.002 0.000 0.287 240 V C -0.068 176.199 176.094 0.288 0.000 1.422 240 V CA 0.134 62.585 62.300 0.252 0.000 1.038 240 V CB 0.041 32.095 31.823 0.385 0.000 0.850 240 V HN 0.598 nan 8.190 nan 0.000 0.437 241 F N 1.319 121.248 119.950 -0.034 0.000 2.911 241 F HA 0.546 5.072 4.527 -0.002 0.000 0.349 241 F C -1.486 174.192 175.800 -0.204 0.000 1.222 241 F CA -0.811 57.100 58.000 -0.149 0.000 1.164 241 F CB 1.260 40.089 39.000 -0.286 0.000 1.454 241 F HN 0.031 nan 8.300 nan 0.000 0.616 242 D N 4.667 124.715 120.400 -0.585 0.000 2.359 242 D HA 0.171 4.810 4.640 -0.002 0.000 0.230 242 D C 0.436 176.411 176.300 -0.541 0.000 1.118 242 D CA 0.063 53.837 54.000 -0.377 0.000 0.844 242 D CB 0.702 41.371 40.800 -0.218 0.000 1.059 242 D HN 0.559 nan 8.370 nan 0.000 0.493 243 Y N 2.455 122.656 120.300 -0.164 0.000 2.571 243 Y HA -0.015 4.534 4.550 -0.002 0.000 0.294 243 Y C 0.767 176.624 175.900 -0.072 0.000 1.141 243 Y CA 0.091 58.158 58.100 -0.054 0.000 1.308 243 Y CB 0.203 38.724 38.460 0.102 0.000 1.002 243 Y HN 0.295 nan 8.280 nan 0.000 0.551 244 L N 0.000 121.244 121.223 0.035 0.000 2.949 244 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 244 L CA 0.000 54.846 54.840 0.009 0.000 0.813 244 L CB 0.000 42.066 42.059 0.012 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502