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 2o5y_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGPE LKKPGETVKI ScKASGYMFT NYGMNWVKQA PGKALKWMGW DATA SEQUENCE IPYTGESTFA DDFKGRFAFF LETSATTAYL QLKNEDTATY FcARGTTIVM DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS TSGXXGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS SXGLYSLSSV VTVPSSXXSL DATA SEQUENCE XGTQTYIcNV NHKPSNTKVD KKVXXEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.910 176.000 -0.151 0.000 1.003 1 Q CA 0.000 55.742 55.803 -0.102 0.000 1.022 1 Q CB 0.000 28.673 28.738 -0.108 0.000 1.108 2 V N 2.352 122.072 119.914 -0.323 0.000 2.521 2 V HA 0.180 4.300 4.120 -0.000 0.000 0.286 2 V C -0.148 175.781 176.094 -0.275 0.000 1.034 2 V CA 0.592 62.662 62.300 -0.384 0.000 1.045 2 V CB 0.753 31.977 31.823 -0.998 0.000 0.974 2 V HN 0.431 nan 8.190 nan 0.000 0.480 3 Q N 4.539 124.289 119.800 -0.083 0.000 2.305 3 Q HA 0.598 4.938 4.340 -0.000 0.000 0.271 3 Q C -1.732 174.288 176.000 0.033 0.000 1.046 3 Q CA -0.842 54.948 55.803 -0.022 0.000 0.798 3 Q CB 2.844 31.569 28.738 -0.021 0.000 1.286 3 Q HN 0.542 nan 8.270 nan 0.000 0.435 4 L N 2.128 123.385 121.223 0.055 0.000 2.342 4 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 4 L C -0.876 176.026 176.870 0.053 0.000 0.997 4 L CA -0.504 54.370 54.840 0.057 0.000 0.838 4 L CB 2.007 44.105 42.059 0.066 0.000 1.224 4 L HN 0.337 nan 8.230 nan 0.000 0.416 5 V N 3.618 123.546 119.914 0.025 0.000 2.350 5 V HA 0.416 4.536 4.120 -0.000 0.000 0.285 5 V C -0.124 175.987 176.094 0.029 0.000 1.014 5 V CA -0.660 61.658 62.300 0.030 0.000 0.831 5 V CB 1.429 33.257 31.823 0.008 0.000 1.000 5 V HN 0.722 nan 8.190 nan 0.000 0.433 6 Q N 2.295 122.131 119.800 0.060 0.000 2.227 6 Q HA 0.523 4.863 4.340 -0.000 0.000 0.245 6 Q C 0.486 176.524 176.000 0.062 0.000 0.926 6 Q CA -0.510 55.339 55.803 0.076 0.000 0.895 6 Q CB 1.507 30.321 28.738 0.127 0.000 1.230 6 Q HN 0.824 nan 8.270 nan 0.000 0.450 7 S N 0.318 116.058 115.700 0.067 0.000 2.580 7 S HA 0.270 4.740 4.470 -0.000 0.000 0.266 7 S C 0.664 175.292 174.600 0.047 0.000 1.354 7 S CA -0.446 57.785 58.200 0.052 0.000 1.008 7 S CB 0.404 63.642 63.200 0.063 0.000 0.898 7 S HN 0.722 nan 8.310 nan 0.000 0.555 8 G N 0.816 109.632 108.800 0.027 0.000 2.712 8 G HA2 0.414 4.374 3.960 -0.000 0.000 0.258 8 G HA3 0.414 4.374 3.960 -0.000 0.000 0.258 8 G C -2.439 172.469 174.900 0.013 0.000 1.241 8 G CA -1.288 43.820 45.100 0.012 0.000 0.923 8 G HN 0.712 nan 8.290 nan 0.000 0.548 9 P HA 0.124 nan 4.420 nan 0.000 0.266 9 P C -0.600 176.690 177.300 -0.016 0.000 1.195 9 P CA 0.466 63.562 63.100 -0.006 0.000 0.768 9 P CB 0.908 32.593 31.700 -0.026 0.000 0.838 10 E N 1.501 121.700 120.200 -0.002 0.000 2.266 10 E HA 0.461 4.811 4.350 -0.000 0.000 0.268 10 E C -0.936 175.660 176.600 -0.008 0.000 0.879 10 E CA -0.947 55.450 56.400 -0.006 0.000 0.762 10 E CB 2.524 32.230 29.700 0.010 0.000 1.199 10 E HN 0.278 nan 8.360 nan 0.000 0.422 11 L N 2.157 123.372 121.223 -0.013 0.000 2.343 11 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 11 L C -1.215 175.669 176.870 0.024 0.000 0.996 11 L CA -0.221 54.620 54.840 0.001 0.000 0.831 11 L CB 0.875 42.923 42.059 -0.019 0.000 1.232 11 L HN 0.262 nan 8.230 nan 0.000 0.413 12 K N 4.523 124.947 120.400 0.040 0.000 2.422 12 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 12 K C -0.924 175.706 176.600 0.049 0.000 0.933 12 K CA -1.030 55.276 56.287 0.032 0.000 0.798 12 K CB 2.374 34.881 32.500 0.011 0.000 1.238 12 K HN 0.487 nan 8.250 nan 0.000 0.428 13 K N 1.700 122.123 120.400 0.038 0.000 2.319 13 K HA 0.200 4.520 4.320 -0.000 0.000 0.265 13 K C -2.418 174.198 176.600 0.027 0.000 1.000 13 K CA -1.710 54.601 56.287 0.040 0.000 0.943 13 K CB -0.097 32.419 32.500 0.028 0.000 0.950 13 K HN 0.249 nan 8.250 nan 0.000 0.485 14 P HA -0.015 nan 4.420 nan 0.000 0.268 14 P C 0.681 177.980 177.300 -0.002 0.000 1.204 14 P CA 0.752 63.862 63.100 0.017 0.000 0.768 14 P CB 0.485 32.198 31.700 0.022 0.000 0.842 15 G N 1.604 110.393 108.800 -0.018 0.000 2.258 15 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.233 15 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.233 15 G C 0.197 175.072 174.900 -0.041 0.000 1.006 15 G CA -0.274 44.808 45.100 -0.031 0.000 0.620 15 G HN 0.539 nan 8.290 nan 0.000 0.511 16 E N 0.626 120.805 120.200 -0.034 0.000 2.376 16 E HA 0.506 4.856 4.350 -0.000 0.000 0.254 16 E C -0.007 176.555 176.600 -0.064 0.000 1.213 16 E CA 0.184 56.559 56.400 -0.041 0.000 0.945 16 E CB 0.517 30.201 29.700 -0.026 0.000 1.057 16 E HN 0.161 nan 8.360 nan 0.000 0.479 17 T N 0.599 115.112 114.554 -0.069 0.000 2.929 17 T HA 0.395 4.745 4.350 -0.000 0.000 0.284 17 T C -0.790 173.862 174.700 -0.081 0.000 1.014 17 T CA -0.580 61.465 62.100 -0.090 0.000 1.051 17 T CB 1.468 70.284 68.868 -0.086 0.000 1.028 17 T HN 0.136 nan 8.240 nan 0.000 0.485 18 V N 2.132 121.986 119.914 -0.101 0.000 2.823 18 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 18 V C -1.276 174.769 176.094 -0.082 0.000 1.072 18 V CA -0.876 61.374 62.300 -0.083 0.000 0.937 18 V CB 2.163 33.932 31.823 -0.089 0.000 1.013 18 V HN 0.812 nan 8.190 nan 0.000 0.430 19 K N 5.492 125.868 120.400 -0.040 0.000 2.545 19 K HA 0.663 4.983 4.320 -0.000 0.000 0.252 19 K C -1.557 175.080 176.600 0.062 0.000 0.948 19 K CA -0.281 56.012 56.287 0.010 0.000 0.827 19 K CB 1.309 33.807 32.500 -0.002 0.000 1.128 19 K HN 0.633 nan 8.250 nan 0.000 0.429 20 I N 2.886 123.489 120.570 0.055 0.000 2.460 20 I HA 0.425 4.595 4.170 -0.000 0.000 0.298 20 I C 0.020 176.264 176.117 0.213 0.000 0.989 20 I CA -0.698 60.663 61.300 0.101 0.000 1.173 20 I CB 2.046 40.076 38.000 0.050 0.000 1.338 20 I HN 0.746 nan 8.210 nan 0.000 0.456 21 S N 3.994 119.810 115.700 0.194 0.000 2.689 21 S HA 0.743 5.213 4.470 -0.000 0.000 0.306 21 S C -0.838 173.829 174.600 0.111 0.000 1.104 21 S CA -0.691 57.545 58.200 0.060 0.000 0.973 21 S CB 2.098 65.243 63.200 -0.092 0.000 1.121 21 S HN 0.856 nan 8.310 nan 0.000 0.523 22 c N 2.233 120.828 118.600 -0.009 0.000 2.982 22 c HA 0.680 5.250 4.570 -0.000 0.000 0.372 22 c C -1.080 172.957 174.090 -0.088 0.000 1.061 22 c CA -0.525 55.812 56.329 0.014 0.000 1.309 22 c CB -0.178 42.359 42.510 0.045 0.000 1.766 22 c HN 1.132 nan 8.230 nan 0.000 0.504 23 K N 4.526 124.869 120.400 -0.096 0.000 2.248 23 K HA 0.786 5.106 4.320 -0.000 0.000 0.281 23 K C -0.060 176.463 176.600 -0.128 0.000 1.054 23 K CA 0.173 56.367 56.287 -0.154 0.000 0.903 23 K CB 1.217 33.640 32.500 -0.129 0.000 1.077 23 K HN 0.926 nan 8.250 nan 0.000 0.474 24 A N 3.220 125.918 122.820 -0.205 0.000 2.312 24 A HA 0.718 5.038 4.320 -0.000 0.000 0.328 24 A C -0.753 176.697 177.584 -0.224 0.000 1.158 24 A CA -0.288 51.676 52.037 -0.121 0.000 0.821 24 A CB 0.683 19.681 19.000 -0.002 0.000 1.170 24 A HN 0.973 nan 8.150 nan 0.000 0.490 25 S N -0.505 115.116 115.700 -0.132 0.000 2.596 25 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 25 S C 0.300 174.862 174.600 -0.063 0.000 1.155 25 S CA 0.095 58.200 58.200 -0.158 0.000 0.827 25 S CB 1.034 64.170 63.200 -0.106 0.000 1.130 25 S HN 2.625 nan 8.310 nan 0.000 0.467 26 G N 0.251 109.011 108.800 -0.066 0.000 2.160 26 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.244 26 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.244 26 G C -0.321 174.661 174.900 0.137 0.000 1.022 26 G CA 0.964 46.070 45.100 0.010 0.000 0.741 26 G HN 2.220 nan 8.290 nan 0.000 0.508 27 Y N -4.588 115.676 120.300 -0.060 0.000 2.687 27 Y HA 0.666 5.216 4.550 -0.000 0.000 0.338 27 Y C -0.277 175.673 175.900 0.083 0.000 1.189 27 Y CA -2.179 55.908 58.100 -0.021 0.000 1.097 27 Y CB 0.320 38.679 38.460 -0.168 0.000 1.342 27 Y HN 0.059 nan 8.280 nan 0.000 0.461 28 M N 3.716 123.469 119.600 0.255 0.000 2.734 28 M HA -0.020 4.459 4.480 -0.000 0.000 0.356 28 M C 0.748 177.254 176.300 0.344 0.000 1.790 28 M CA 0.429 55.872 55.300 0.239 0.000 1.231 28 M CB -0.954 31.816 32.600 0.283 0.000 2.102 28 M HN 0.972 nan 8.290 nan 0.000 0.463 29 F N 3.968 123.820 119.950 -0.163 0.000 2.095 29 F HA -0.246 4.280 4.527 -0.000 0.000 0.298 29 F C 2.422 178.324 175.800 0.169 0.000 1.104 29 F CA 2.504 60.423 58.000 -0.136 0.000 1.232 29 F CB -0.361 38.510 39.000 -0.216 0.000 0.987 29 F HN 0.650 nan 8.300 nan 0.000 0.475 30 T N -2.007 112.556 114.554 0.015 0.000 3.051 30 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 30 T C 1.478 176.196 174.700 0.030 0.000 1.127 30 T CA 1.286 63.302 62.100 -0.139 0.000 1.107 30 T CB -0.595 68.145 68.868 -0.212 0.000 0.898 30 T HN 0.194 nan 8.240 nan 0.000 0.517 31 N N 0.346 119.156 118.700 0.182 0.000 2.398 31 N HA 0.206 4.946 4.740 -0.000 0.000 0.188 31 N C -1.049 174.402 175.510 -0.099 0.000 1.122 31 N CA 0.177 53.300 53.050 0.122 0.000 0.866 31 N CB 0.069 38.565 38.487 0.014 0.000 0.970 31 N HN 0.557 nan 8.380 nan 0.000 0.462 32 Y N -1.005 119.374 120.300 0.131 0.000 2.524 32 Y HA 0.548 5.097 4.550 -0.000 0.000 0.347 32 Y C 0.908 176.849 175.900 0.069 0.000 1.005 32 Y CA -1.594 56.556 58.100 0.083 0.000 1.025 32 Y CB 1.130 39.621 38.460 0.051 0.000 1.275 32 Y HN -0.190 nan 8.280 nan 0.000 0.460 33 G N 1.296 110.248 108.800 0.254 0.000 2.554 33 G HA2 0.345 4.305 3.960 -0.000 0.000 0.238 33 G HA3 0.345 4.305 3.960 -0.000 0.000 0.238 33 G C -0.854 174.139 174.900 0.155 0.000 1.259 33 G CA -0.340 44.962 45.100 0.337 0.000 0.843 33 G HN 0.467 nan 8.290 nan 0.000 0.582 34 M N 1.799 121.472 119.600 0.123 0.000 2.181 34 M HA 0.321 4.801 4.480 -0.000 0.000 0.323 34 M C -0.453 175.724 176.300 -0.206 0.000 1.004 34 M CA -0.686 54.554 55.300 -0.101 0.000 0.941 34 M CB 1.043 33.572 32.600 -0.117 0.000 1.579 34 M HN 0.524 nan 8.290 nan 0.000 0.427 35 N N 3.338 121.822 118.700 -0.359 0.000 2.466 35 N HA 0.477 5.217 4.740 -0.000 0.000 0.294 35 N C -1.724 173.359 175.510 -0.711 0.000 1.129 35 N CA -0.276 52.555 53.050 -0.364 0.000 0.931 35 N CB 1.396 39.783 38.487 -0.167 0.000 1.193 35 N HN 0.598 nan 8.380 nan 0.000 0.500 36 W N 0.491 121.539 121.300 -0.421 0.000 2.739 36 W HA 0.481 5.141 4.660 -0.000 0.000 0.331 36 W C -0.757 175.641 176.519 -0.202 0.000 1.049 36 W CA -0.633 56.583 57.345 -0.215 0.000 1.234 36 W CB 1.405 30.807 29.460 -0.097 0.000 1.404 36 W HN -0.009 nan 8.180 nan 0.000 0.477 37 V N 3.517 123.590 119.914 0.264 0.000 2.487 37 V HA 0.357 4.477 4.120 -0.000 0.000 0.298 37 V C -0.108 176.201 176.094 0.358 0.000 1.028 37 V CA -1.517 60.949 62.300 0.278 0.000 0.860 37 V CB 1.491 33.559 31.823 0.409 0.000 0.991 37 V HN 0.422 nan 8.190 nan 0.000 0.427 38 K N 3.757 124.255 120.400 0.163 0.000 2.172 38 K HA 0.512 4.832 4.320 -0.000 0.000 0.276 38 K C -0.590 176.062 176.600 0.086 0.000 1.013 38 K CA -0.433 55.843 56.287 -0.017 0.000 0.913 38 K CB 1.067 33.575 32.500 0.014 0.000 1.055 38 K HN 0.764 nan 8.250 nan 0.000 0.461 39 Q N 2.959 122.748 119.800 -0.017 0.000 2.414 39 Q HA 0.346 4.686 4.340 -0.000 0.000 0.256 39 Q C -1.472 174.527 176.000 -0.002 0.000 0.974 39 Q CA -0.582 55.271 55.803 0.084 0.000 0.723 39 Q CB 1.712 30.608 28.738 0.264 0.000 1.281 39 Q HN 0.784 nan 8.270 nan 0.000 0.470 40 A N 4.653 127.491 122.820 0.031 0.000 2.445 40 A HA 0.454 4.773 4.320 -0.000 0.000 0.242 40 A C -2.248 175.370 177.584 0.058 0.000 1.075 40 A CA -1.032 51.031 52.037 0.043 0.000 0.777 40 A CB -0.174 18.869 19.000 0.071 0.000 1.013 40 A HN 0.557 nan 8.150 nan 0.000 0.493 41 P HA 0.096 nan 4.420 nan 0.000 0.257 41 P C 1.062 178.401 177.300 0.065 0.000 1.162 41 P CA 2.100 65.239 63.100 0.064 0.000 0.762 41 P CB 0.186 31.930 31.700 0.074 0.000 0.753 42 G N 1.791 110.628 108.800 0.062 0.000 2.180 42 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.263 42 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.263 42 G C 0.348 175.280 174.900 0.054 0.000 0.989 42 G CA 0.299 45.433 45.100 0.056 0.000 0.692 42 G HN 0.476 nan 8.290 nan 0.000 0.526 43 K N -0.106 120.331 120.400 0.062 0.000 2.267 43 K HA 0.826 5.146 4.320 -0.000 0.000 0.236 43 K C 0.731 177.372 176.600 0.068 0.000 1.030 43 K CA -0.027 56.299 56.287 0.065 0.000 0.930 43 K CB 1.137 33.681 32.500 0.074 0.000 1.182 43 K HN 0.490 nan 8.250 nan 0.000 0.474 44 A N 0.758 123.621 122.820 0.071 0.000 2.287 44 A HA 0.429 4.749 4.320 -0.000 0.000 0.273 44 A C 0.085 177.732 177.584 0.106 0.000 1.091 44 A CA -0.486 51.595 52.037 0.073 0.000 0.817 44 A CB -0.079 18.963 19.000 0.069 0.000 1.069 44 A HN 0.546 nan 8.150 nan 0.000 0.492 45 L N 0.914 122.203 121.223 0.109 0.000 2.461 45 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 45 L C 0.185 177.177 176.870 0.202 0.000 1.197 45 L CA 0.082 55.022 54.840 0.167 0.000 0.836 45 L CB 0.208 42.360 42.059 0.154 0.000 1.105 45 L HN 0.511 nan 8.230 nan 0.000 0.477 46 K N 2.147 122.693 120.400 0.244 0.000 2.443 46 K HA 0.198 4.518 4.320 -0.000 0.000 0.252 46 K C -1.456 175.304 176.600 0.267 0.000 0.933 46 K CA -0.495 55.959 56.287 0.279 0.000 0.792 46 K CB 2.084 34.782 32.500 0.331 0.000 1.185 46 K HN 0.525 nan 8.250 nan 0.000 0.425 47 W N 5.386 126.755 121.300 0.116 0.000 2.387 47 W HA 0.168 4.828 4.660 -0.000 0.000 0.310 47 W C 0.681 177.199 176.519 -0.001 0.000 1.181 47 W CA -0.153 57.229 57.345 0.062 0.000 1.333 47 W CB 0.503 30.000 29.460 0.060 0.000 1.286 47 W HN 0.670 nan 8.180 nan 0.000 0.455 48 M N 4.459 123.635 119.600 -0.705 0.000 2.216 48 M HA 0.287 4.767 4.480 -0.000 0.000 0.264 48 M C 1.234 177.101 176.300 -0.723 0.000 1.080 48 M CA 1.566 56.289 55.300 -0.962 0.000 1.153 48 M CB -0.255 31.722 32.600 -1.038 0.000 1.356 48 M HN 0.534 nan 8.290 nan 0.000 0.432 49 G N -0.983 107.140 108.800 -1.127 0.000 2.325 49 G HA2 0.349 4.309 3.960 -0.000 0.000 0.295 49 G HA3 0.349 4.309 3.960 -0.000 0.000 0.295 49 G C -2.564 171.991 174.900 -0.575 0.000 1.274 49 G CA -0.711 43.756 45.100 -1.055 0.000 0.857 49 G HN 0.369 nan 8.290 nan 0.000 0.499 50 W N -0.454 120.621 121.300 -0.374 0.000 3.062 50 W HA 0.839 5.498 4.660 -0.000 0.000 0.336 50 W C -1.200 175.143 176.519 -0.294 0.000 1.224 50 W CA -1.369 55.750 57.345 -0.377 0.000 1.159 50 W CB 0.772 30.211 29.460 -0.035 0.000 1.454 50 W HN 0.823 nan 8.180 nan 0.000 0.569 51 I N 1.963 122.327 120.570 -0.343 0.000 4.608 51 I HA 0.610 4.780 4.170 -0.000 0.000 0.200 51 I C -1.785 174.118 176.117 -0.356 0.000 1.188 51 I CA -1.903 59.182 61.300 -0.358 0.000 1.539 51 I CB 2.383 40.331 38.000 -0.086 0.000 1.388 51 I HN 0.228 nan 8.210 nan 0.000 0.463 52 P HA 0.055 nan 4.420 nan 0.000 0.528 52 P C 0.185 177.474 177.300 -0.019 0.000 1.168 52 P CA 0.127 63.166 63.100 -0.100 0.000 2.416 52 P CB 0.799 32.276 31.700 -0.372 0.000 1.216 53 Y N 2.102 122.362 120.300 -0.068 0.000 2.397 53 Y HA 0.031 4.581 4.550 -0.000 0.000 0.292 53 Y C 2.135 178.018 175.900 -0.028 0.000 1.115 53 Y CA 2.368 60.448 58.100 -0.034 0.000 1.208 53 Y CB -0.246 38.202 38.460 -0.021 0.000 1.046 53 Y HN -0.067 nan 8.280 nan 0.000 0.552 54 T N -4.854 109.794 114.554 0.158 0.000 3.001 54 T HA 0.336 4.686 4.350 -0.000 0.000 0.251 54 T C 1.666 176.377 174.700 0.018 0.000 1.040 54 T CA 0.457 62.600 62.100 0.072 0.000 0.985 54 T CB 0.053 68.931 68.868 0.017 0.000 1.011 54 T HN 0.382 nan 8.240 nan 0.000 0.509 55 G N 1.433 110.232 108.800 -0.003 0.000 2.179 55 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.260 55 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.260 55 G C -0.170 174.702 174.900 -0.047 0.000 0.977 55 G CA 0.312 45.412 45.100 0.001 0.000 0.641 55 G HN 0.856 nan 8.290 nan 0.000 0.533 56 E N 0.672 120.801 120.200 -0.119 0.000 2.266 56 E HA 0.611 4.961 4.350 -0.000 0.000 0.277 56 E C -0.402 176.011 176.600 -0.312 0.000 1.018 56 E CA -0.298 56.000 56.400 -0.170 0.000 0.840 56 E CB 0.811 30.418 29.700 -0.155 0.000 1.082 56 E HN 0.124 nan 8.360 nan 0.000 0.395 57 S N 2.033 117.577 115.700 -0.259 0.000 2.501 57 S HA 0.448 4.918 4.470 -0.000 0.000 0.301 57 S C -0.965 173.386 174.600 -0.415 0.000 1.096 57 S CA -0.670 57.307 58.200 -0.371 0.000 1.063 57 S CB 1.925 64.930 63.200 -0.325 0.000 1.042 57 S HN 0.517 nan 8.310 nan 0.000 0.494 58 T N 3.071 117.322 114.554 -0.504 0.000 2.841 58 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 58 T C -1.094 173.425 174.700 -0.301 0.000 1.000 58 T CA -0.345 61.627 62.100 -0.213 0.000 0.977 58 T CB 0.432 69.364 68.868 0.106 0.000 0.979 58 T HN 0.349 nan 8.240 nan 0.000 0.446 59 F N 1.290 121.345 119.950 0.175 0.000 2.522 59 F HA 0.714 5.241 4.527 -0.000 0.000 0.324 59 F C 0.640 176.578 175.800 0.230 0.000 1.077 59 F CA -1.198 56.878 58.000 0.127 0.000 0.944 59 F CB 1.275 40.294 39.000 0.031 0.000 1.175 59 F HN 0.676 nan 8.300 nan 0.000 0.468 60 A N 1.417 124.511 122.820 0.455 0.000 2.332 60 A HA 0.232 4.552 4.320 -0.000 0.000 0.258 60 A C 1.082 178.891 177.584 0.375 0.000 1.087 60 A CA -0.432 51.900 52.037 0.493 0.000 0.802 60 A CB 0.154 19.512 19.000 0.598 0.000 1.042 60 A HN 0.848 nan 8.150 nan 0.000 0.489 61 D N 0.794 121.356 120.400 0.270 0.000 2.154 61 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 61 D C 1.063 177.399 176.300 0.060 0.000 1.003 61 D CA 2.324 56.416 54.000 0.153 0.000 0.849 61 D CB -0.220 40.650 40.800 0.117 0.000 0.942 61 D HN 0.667 nan 8.370 nan 0.000 0.446 62 D N -0.739 119.654 120.400 -0.011 0.000 2.178 62 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 62 D C 1.328 177.310 176.300 -0.530 0.000 0.980 62 D CA 0.653 54.453 54.000 -0.335 0.000 0.842 62 D CB -0.341 40.118 40.800 -0.569 0.000 0.948 62 D HN 0.321 nan 8.370 nan 0.000 0.472 63 F N 0.569 120.422 119.950 -0.162 0.000 2.660 63 F HA 0.197 4.724 4.527 -0.000 0.000 0.302 63 F C 0.682 176.315 175.800 -0.279 0.000 1.103 63 F CA -0.336 57.390 58.000 -0.457 0.000 1.340 63 F CB -0.128 38.396 39.000 -0.794 0.000 1.048 63 F HN -0.421 nan 8.300 nan 0.000 0.551 64 K N 1.513 121.914 120.400 0.003 0.000 2.436 64 K HA 0.389 4.709 4.320 -0.000 0.000 0.282 64 K C 0.892 177.458 176.600 -0.055 0.000 1.044 64 K CA 0.921 57.177 56.287 -0.051 0.000 1.028 64 K CB 0.532 33.052 32.500 0.033 0.000 0.919 64 K HN 0.475 nan 8.250 nan 0.000 0.474 65 G N 3.556 112.275 108.800 -0.135 0.000 1.674 65 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.192 65 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.192 65 G C 0.269 175.092 174.900 -0.128 0.000 1.551 65 G CA -0.688 44.366 45.100 -0.077 0.000 1.320 65 G HN 0.517 nan 8.290 nan 0.000 0.432 66 R N 0.391 120.826 120.500 -0.108 0.000 2.363 66 R HA 0.439 4.779 4.340 -0.000 0.000 0.236 66 R C -0.481 175.451 176.300 -0.614 0.000 0.966 66 R CA 0.201 56.078 56.100 -0.370 0.000 1.100 66 R CB -0.211 29.804 30.300 -0.475 0.000 1.125 66 R HN 0.171 nan 8.270 nan 0.000 0.514 67 F N 0.022 119.718 119.950 -0.422 0.000 2.520 67 F HA 0.631 5.158 4.527 -0.000 0.000 0.322 67 F C 0.169 175.542 175.800 -0.712 0.000 1.103 67 F CA -1.293 56.404 58.000 -0.505 0.000 0.926 67 F CB 1.709 40.429 39.000 -0.468 0.000 1.154 67 F HN -0.160 nan 8.300 nan 0.000 0.453 68 A N 2.563 125.168 122.820 -0.359 0.000 2.454 68 A HA 0.888 5.208 4.320 -0.000 0.000 0.302 68 A C -1.826 175.438 177.584 -0.533 0.000 1.079 68 A CA -0.548 51.215 52.037 -0.458 0.000 0.731 68 A CB 0.977 19.680 19.000 -0.496 0.000 1.299 68 A HN 0.474 nan 8.150 nan 0.000 0.413 69 F N 0.420 120.195 119.950 -0.290 0.000 2.469 69 F HA 0.793 5.320 4.527 -0.000 0.000 0.332 69 F C -0.528 175.015 175.800 -0.428 0.000 1.103 69 F CA -1.009 56.845 58.000 -0.242 0.000 0.979 69 F CB 1.403 40.368 39.000 -0.059 0.000 1.137 69 F HN 0.406 nan 8.300 nan 0.000 0.463 70 F N 1.924 122.117 119.950 0.406 0.000 2.611 70 F HA 0.784 5.311 4.527 -0.000 0.000 0.324 70 F C -0.619 175.452 175.800 0.451 0.000 1.061 70 F CA -1.028 57.161 58.000 0.316 0.000 0.954 70 F CB 1.813 40.907 39.000 0.156 0.000 1.301 70 F HN 0.136 nan 8.300 nan 0.000 0.482 71 L N 0.570 122.141 121.223 0.580 0.000 2.350 71 L HA 0.581 4.921 4.340 -0.000 0.000 0.260 71 L C -0.929 176.219 176.870 0.463 0.000 1.015 71 L CA -0.680 54.476 54.840 0.526 0.000 0.821 71 L CB 2.420 44.714 42.059 0.391 0.000 1.370 71 L HN 0.631 nan 8.230 nan 0.000 0.416 72 E N -0.148 120.306 120.200 0.423 0.000 3.386 72 E HA 0.183 4.532 4.350 -0.000 0.000 0.236 72 E C 0.021 176.715 176.600 0.158 0.000 1.227 72 E CA -0.056 56.504 56.400 0.266 0.000 0.970 72 E CB 0.820 30.689 29.700 0.282 0.000 1.343 72 E HN 0.697 nan 8.360 nan 0.000 0.397 73 T N -0.024 114.675 114.554 0.242 0.000 2.624 73 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 73 T C 1.979 176.718 174.700 0.065 0.000 1.041 73 T CA 2.111 64.367 62.100 0.260 0.000 1.159 73 T CB -0.383 68.629 68.868 0.240 0.000 0.863 73 T HN 0.551 nan 8.240 nan 0.000 0.434 74 S N 2.674 118.401 115.700 0.045 0.000 2.390 74 S HA -0.252 4.218 4.470 -0.000 0.000 0.234 74 S C 2.174 176.740 174.600 -0.056 0.000 1.063 74 S CA 1.473 59.672 58.200 -0.001 0.000 1.108 74 S CB -0.887 62.318 63.200 0.009 0.000 0.975 74 S HN 0.662 nan 8.310 nan 0.000 0.442 75 A N 0.951 123.729 122.820 -0.070 0.000 2.307 75 A HA 0.438 4.758 4.320 -0.000 0.000 0.218 75 A C 1.370 178.784 177.584 -0.285 0.000 1.228 75 A CA 0.967 52.929 52.037 -0.124 0.000 0.857 75 A CB -1.057 17.909 19.000 -0.057 0.000 0.897 75 A HN 1.579 nan 8.150 nan 0.000 0.495 76 T N -3.307 110.962 114.554 -0.475 0.000 4.093 76 T HA -0.196 4.154 4.350 -0.000 0.000 0.334 76 T C 0.212 174.174 174.700 -1.229 0.000 0.773 76 T CA 1.391 62.769 62.100 -1.203 0.000 1.900 76 T CB -2.964 65.383 68.868 -0.870 0.000 1.911 76 T HN 0.582 nan 8.240 nan 0.000 0.844 77 T N 1.423 115.609 114.554 -0.613 0.000 2.867 77 T HA 0.768 5.118 4.350 -0.000 0.000 0.282 77 T C 0.324 174.959 174.700 -0.107 0.000 1.000 77 T CA -0.143 61.727 62.100 -0.383 0.000 1.042 77 T CB 1.777 70.427 68.868 -0.362 0.000 0.973 77 T HN 0.908 nan 8.240 nan 0.000 0.465 78 A N 2.319 125.127 122.820 -0.021 0.000 2.337 78 A HA 0.835 5.155 4.320 -0.000 0.000 0.331 78 A C -1.566 176.096 177.584 0.129 0.000 1.137 78 A CA -0.697 51.506 52.037 0.276 0.000 0.807 78 A CB 0.717 19.967 19.000 0.416 0.000 1.250 78 A HN 0.797 nan 8.150 nan 0.000 0.468 79 Y N -0.095 120.522 120.300 0.528 0.000 2.536 79 Y HA 0.613 5.163 4.550 -0.000 0.000 0.347 79 Y C -0.413 175.598 175.900 0.184 0.000 1.000 79 Y CA -0.927 57.411 58.100 0.396 0.000 1.051 79 Y CB 2.055 40.714 38.460 0.331 0.000 1.259 79 Y HN 0.612 nan 8.280 nan 0.000 0.468 80 L N 2.879 124.032 121.223 -0.116 0.000 2.322 80 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 80 L C -0.807 175.994 176.870 -0.115 0.000 1.014 80 L CA -0.458 54.115 54.840 -0.445 0.000 0.815 80 L CB 1.660 42.956 42.059 -1.272 0.000 1.247 80 L HN 0.794 nan 8.230 nan 0.000 0.421 81 Q N 4.323 124.097 119.800 -0.043 0.000 2.413 81 Q HA 0.853 5.192 4.340 -0.000 0.000 0.276 81 Q C -2.097 173.793 176.000 -0.183 0.000 1.099 81 Q CA -0.769 55.014 55.803 -0.033 0.000 0.814 81 Q CB 2.025 30.871 28.738 0.180 0.000 1.379 81 Q HN 0.786 nan 8.270 nan 0.000 0.436 82 L N 1.688 122.851 121.223 -0.099 0.000 2.545 82 L HA 0.550 4.890 4.340 -0.000 0.000 0.258 82 L C -1.206 175.651 176.870 -0.022 0.000 0.942 82 L CA -0.700 54.099 54.840 -0.068 0.000 0.855 82 L CB 2.579 44.612 42.059 -0.042 0.000 1.374 82 L HN 0.650 nan 8.230 nan 0.000 0.411 83 K N 0.677 121.081 120.400 0.007 0.000 2.352 83 K HA 0.461 4.781 4.320 -0.000 0.000 0.240 83 K C 0.209 176.850 176.600 0.068 0.000 1.017 83 K CA -0.810 55.498 56.287 0.034 0.000 0.851 83 K CB 1.787 34.308 32.500 0.035 0.000 1.261 83 K HN 0.458 nan 8.250 nan 0.000 0.451 84 N N 0.813 119.555 118.700 0.071 0.000 2.381 84 N HA -0.143 4.597 4.740 -0.000 0.000 0.182 84 N C 0.549 176.124 175.510 0.108 0.000 1.025 84 N CA 0.775 53.880 53.050 0.091 0.000 0.888 84 N CB 0.158 38.693 38.487 0.080 0.000 0.965 84 N HN 0.414 nan 8.380 nan 0.000 0.438 85 E N 0.636 120.898 120.200 0.104 0.000 2.338 85 E HA -0.121 4.228 4.350 -0.000 0.000 0.197 85 E C 0.731 177.440 176.600 0.182 0.000 1.007 85 E CA 0.770 57.243 56.400 0.121 0.000 0.849 85 E CB 0.058 29.817 29.700 0.097 0.000 0.774 85 E HN 0.347 nan 8.360 nan 0.000 0.506 86 D N -0.004 120.520 120.400 0.207 0.000 2.323 86 D HA -0.025 4.615 4.640 -0.000 0.000 0.209 86 D C 0.049 176.545 176.300 0.327 0.000 0.973 86 D CA 0.462 54.654 54.000 0.321 0.000 0.874 86 D CB -0.151 40.801 40.800 0.254 0.000 0.930 86 D HN 0.029 nan 8.370 nan 0.000 0.521 87 T N 1.660 116.343 114.554 0.216 0.000 2.792 87 T HA 0.383 4.733 4.350 -0.000 0.000 0.286 87 T C 0.274 175.066 174.700 0.154 0.000 0.970 87 T CA 0.214 62.426 62.100 0.187 0.000 1.187 87 T CB 0.455 69.413 68.868 0.151 0.000 0.915 87 T HN 0.204 nan 8.240 nan 0.000 0.529 88 A N 3.459 126.357 122.820 0.131 0.000 2.452 88 A HA 0.611 4.931 4.320 -0.000 0.000 0.294 88 A C -0.455 177.065 177.584 -0.107 0.000 1.010 88 A CA -1.014 50.999 52.037 -0.040 0.000 0.613 88 A CB 0.739 19.610 19.000 -0.215 0.000 1.363 88 A HN 0.533 nan 8.150 nan 0.000 0.463 89 T N 1.044 115.460 114.554 -0.229 0.000 2.795 89 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 89 T C -1.374 173.049 174.700 -0.461 0.000 0.980 89 T CA 0.382 62.325 62.100 -0.263 0.000 1.012 89 T CB 0.227 68.936 68.868 -0.265 0.000 0.936 89 T HN 0.352 nan 8.240 nan 0.000 0.457 90 Y N 1.886 122.093 120.300 -0.157 0.000 2.352 90 Y HA 0.598 5.148 4.550 -0.000 0.000 0.339 90 Y C -0.514 175.360 175.900 -0.043 0.000 0.992 90 Y CA -1.125 56.998 58.100 0.040 0.000 1.100 90 Y CB 1.173 39.742 38.460 0.181 0.000 1.192 90 Y HN 0.541 nan 8.280 nan 0.000 0.458 91 F N 2.332 122.552 119.950 0.449 0.000 2.507 91 F HA 0.525 5.051 4.527 -0.000 0.000 0.325 91 F C -0.045 175.784 175.800 0.048 0.000 1.116 91 F CA -1.280 56.904 58.000 0.306 0.000 0.930 91 F CB 1.124 40.379 39.000 0.424 0.000 1.146 91 F HN 0.540 nan 8.300 nan 0.000 0.447 92 c N 1.514 120.038 118.600 -0.126 0.000 2.364 92 c HA 0.979 5.549 4.570 -0.000 0.000 0.356 92 c C -0.122 173.688 174.090 -0.467 0.000 1.201 92 c CA -0.682 55.164 56.329 -0.805 0.000 2.227 92 c CB 0.288 42.047 42.510 -1.252 0.000 2.387 92 c HN 1.076 nan 8.230 nan 0.000 0.546 93 A N 2.899 125.324 122.820 -0.658 0.000 2.465 93 A HA 0.676 4.996 4.320 -0.000 0.000 0.292 93 A C -0.338 176.936 177.584 -0.516 0.000 1.041 93 A CA -0.546 51.043 52.037 -0.748 0.000 0.718 93 A CB 0.717 18.739 19.000 -1.629 0.000 1.266 93 A HN 1.029 nan 8.150 nan 0.000 0.403 94 R N 1.482 121.781 120.500 -0.336 0.000 2.538 94 R HA 0.257 4.596 4.340 -0.000 0.000 0.282 94 R C 0.607 176.773 176.300 -0.224 0.000 1.009 94 R CA 0.906 56.866 56.100 -0.233 0.000 1.063 94 R CB 0.434 30.569 30.300 -0.276 0.000 0.945 94 R HN 0.877 nan 8.270 nan 0.000 0.414 95 G N 2.743 111.466 108.800 -0.128 0.000 2.546 95 G HA2 0.023 3.982 3.960 -0.000 0.000 0.320 95 G HA3 0.023 3.982 3.960 -0.000 0.000 0.320 95 G C -0.199 174.687 174.900 -0.024 0.000 0.984 95 G CA -0.304 44.715 45.100 -0.135 0.000 1.183 95 G HN 0.571 nan 8.290 nan 0.000 0.443 96 T N 1.895 116.431 114.554 -0.030 0.000 2.840 96 T HA 0.191 4.541 4.350 -0.000 0.000 0.276 96 T C 2.001 176.669 174.700 -0.052 0.000 0.912 96 T CA 0.387 62.522 62.100 0.058 0.000 1.116 96 T CB -0.088 68.811 68.868 0.053 0.000 0.895 96 T HN 0.576 nan 8.240 nan 0.000 0.570 97 T N 2.873 117.383 114.554 -0.073 0.000 3.007 97 T HA -0.034 4.316 4.350 -0.000 0.000 0.270 97 T C 1.862 176.489 174.700 -0.121 0.000 1.107 97 T CA 0.555 62.570 62.100 -0.142 0.000 1.118 97 T CB -0.347 68.439 68.868 -0.136 0.000 0.889 97 T HN 0.646 nan 8.240 nan 0.000 0.506 98 I N 1.273 121.790 120.570 -0.089 0.000 2.676 98 I HA -0.048 4.122 4.170 -0.000 0.000 0.259 98 I C 1.925 177.997 176.117 -0.074 0.000 1.194 98 I CA 0.924 62.179 61.300 -0.075 0.000 1.473 98 I CB 0.141 38.111 38.000 -0.051 0.000 1.096 98 I HN 0.383 nan 8.210 nan 0.000 0.443 99 V N -3.064 116.800 119.914 -0.084 0.000 3.658 99 V HA 0.330 4.450 4.120 -0.000 0.000 0.197 99 V C 0.754 176.775 176.094 -0.122 0.000 1.295 99 V CA -0.536 61.710 62.300 -0.090 0.000 1.298 99 V CB -0.408 31.372 31.823 -0.072 0.000 1.347 99 V HN 0.013 nan 8.190 nan 0.000 0.548 100 M N 3.287 122.782 119.600 -0.175 0.000 2.217 100 M HA 0.351 4.831 4.480 -0.000 0.000 0.354 100 M C 0.560 176.759 176.300 -0.169 0.000 1.225 100 M CA 0.360 55.505 55.300 -0.259 0.000 1.137 100 M CB 0.971 33.276 32.600 -0.491 0.000 1.576 100 M HN 0.684 nan 8.290 nan 0.000 0.461 101 D N 0.740 121.008 120.400 -0.221 0.000 2.531 101 D HA 0.017 4.657 4.640 -0.000 0.000 0.263 101 D C -0.436 175.581 176.300 -0.472 0.000 1.057 101 D CA 0.642 54.458 54.000 -0.308 0.000 0.909 101 D CB 0.143 40.727 40.800 -0.360 0.000 1.236 101 D HN 0.450 nan 8.370 nan 0.000 0.494 102 Y N -0.593 119.667 120.300 -0.067 0.000 2.376 102 Y HA 0.493 5.043 4.550 -0.000 0.000 0.340 102 Y C -0.845 175.062 175.900 0.012 0.000 0.965 102 Y CA -1.103 57.008 58.100 0.019 0.000 1.078 102 Y CB 1.501 39.904 38.460 -0.095 0.000 1.193 102 Y HN -0.195 nan 8.280 nan 0.000 0.452 103 W N 1.188 122.513 121.300 0.041 0.000 2.689 103 W HA 0.683 5.343 4.660 -0.000 0.000 0.340 103 W C 0.407 176.970 176.519 0.073 0.000 1.060 103 W CA -1.248 56.100 57.345 0.005 0.000 1.218 103 W CB 1.446 30.852 29.460 -0.090 0.000 1.410 103 W HN 0.702 nan 8.180 nan 0.000 0.528 104 G N 1.460 110.451 108.800 0.319 0.000 2.651 104 G HA2 0.175 4.135 3.960 -0.000 0.000 0.260 104 G HA3 0.175 4.135 3.960 -0.000 0.000 0.260 104 G C 0.711 175.839 174.900 0.379 0.000 1.216 104 G CA -0.330 44.929 45.100 0.266 0.000 0.913 104 G HN 0.536 nan 8.290 nan 0.000 0.535 105 Q N -0.246 119.712 119.800 0.263 0.000 2.435 105 Q HA 0.230 4.570 4.340 -0.000 0.000 0.207 105 Q C 0.770 176.933 176.000 0.271 0.000 0.956 105 Q CA 1.024 56.981 55.803 0.257 0.000 0.917 105 Q CB -0.150 28.675 28.738 0.145 0.000 0.997 105 Q HN 1.846 nan 8.270 nan 0.000 0.497 106 G N 0.315 109.211 108.800 0.160 0.000 3.067 106 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 106 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 106 G C -1.003 173.835 174.900 -0.105 0.000 1.119 106 G CA -0.269 44.676 45.100 -0.258 0.000 0.790 106 G HN 0.152 nan 8.290 nan 0.000 0.605 107 T N 1.298 115.802 114.554 -0.082 0.000 2.792 107 T HA 0.667 5.016 4.350 -0.000 0.000 0.280 107 T C 0.313 175.041 174.700 0.047 0.000 0.990 107 T CA 0.250 62.371 62.100 0.034 0.000 0.960 107 T CB 1.577 70.524 68.868 0.131 0.000 0.939 107 T HN 1.359 nan 8.240 nan 0.000 0.439 108 S N 3.268 118.990 115.700 0.037 0.000 2.429 108 S HA 0.580 5.050 4.470 -0.000 0.000 0.302 108 S C -0.513 174.139 174.600 0.086 0.000 1.115 108 S CA -0.565 57.664 58.200 0.047 0.000 1.095 108 S CB 0.205 63.409 63.200 0.007 0.000 0.987 108 S HN 0.455 nan 8.310 nan 0.000 0.474 109 V N 5.534 125.541 119.914 0.153 0.000 2.409 109 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 109 V C 0.108 176.276 176.094 0.124 0.000 1.020 109 V CA -0.608 61.778 62.300 0.143 0.000 0.848 109 V CB 1.733 33.680 31.823 0.207 0.000 0.990 109 V HN 0.939 nan 8.190 nan 0.000 0.430 110 T N 4.581 119.177 114.554 0.070 0.000 2.794 110 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 110 T C -0.240 174.517 174.700 0.094 0.000 0.987 110 T CA -0.327 61.819 62.100 0.077 0.000 0.993 110 T CB 1.596 70.467 68.868 0.005 0.000 0.939 110 T HN 0.332 nan 8.240 nan 0.000 0.449 111 V N 3.353 123.341 119.914 0.124 0.000 2.370 111 V HA 0.718 4.838 4.120 -0.000 0.000 0.279 111 V C 0.116 176.301 176.094 0.152 0.000 1.029 111 V CA -0.328 62.040 62.300 0.114 0.000 0.870 111 V CB 1.286 33.167 31.823 0.097 0.000 0.984 111 V HN 0.924 nan 8.190 nan 0.000 0.451 112 S N 2.491 118.290 115.700 0.164 0.000 2.537 112 S HA 0.318 4.788 4.470 -0.000 0.000 0.271 112 S C 0.846 175.533 174.600 0.144 0.000 1.148 112 S CA 0.087 58.407 58.200 0.200 0.000 0.868 112 S CB 2.093 65.537 63.200 0.406 0.000 1.115 112 S HN 0.944 nan 8.310 nan 0.000 0.461 113 S N 2.313 118.068 115.700 0.092 0.000 2.515 113 S HA 0.319 4.789 4.470 -0.000 0.000 0.231 113 S C 0.845 175.481 174.600 0.060 0.000 0.987 113 S CA 0.363 58.598 58.200 0.058 0.000 0.936 113 S CB -0.336 62.880 63.200 0.026 0.000 0.766 113 S HN 1.067 nan 8.310 nan 0.000 0.528 114 A N 1.060 123.929 122.820 0.083 0.000 2.264 114 A HA 0.734 5.054 4.320 -0.000 0.000 0.304 114 A C 0.180 177.872 177.584 0.179 0.000 1.100 114 A CA -0.574 51.493 52.037 0.049 0.000 0.839 114 A CB 0.885 19.787 19.000 -0.164 0.000 1.121 114 A HN 0.284 nan 8.150 nan 0.000 0.496 115 S N -0.124 115.664 115.700 0.147 0.000 2.541 115 S HA 0.438 4.908 4.470 -0.000 0.000 0.283 115 S C 0.420 175.189 174.600 0.283 0.000 1.196 115 S CA -0.218 58.090 58.200 0.179 0.000 1.062 115 S CB 1.101 64.365 63.200 0.105 0.000 1.009 115 S HN 0.864 nan 8.310 nan 0.000 0.502 116 T N 3.348 118.049 114.554 0.245 0.000 2.933 116 T HA 0.059 4.409 4.350 -0.000 0.000 0.306 116 T C -0.405 174.455 174.700 0.266 0.000 1.045 116 T CA 0.392 62.652 62.100 0.267 0.000 1.143 116 T CB -0.051 68.895 68.868 0.129 0.000 1.003 116 T HN 0.319 nan 8.240 nan 0.000 0.540 117 K N 3.030 123.645 120.400 0.358 0.000 2.471 117 K HA 0.500 4.819 4.320 -0.000 0.000 0.252 117 K C -0.070 176.747 176.600 0.362 0.000 0.938 117 K CA -0.562 55.903 56.287 0.297 0.000 0.796 117 K CB 1.775 34.436 32.500 0.268 0.000 1.161 117 K HN 0.829 nan 8.250 nan 0.000 0.425 118 G N 3.864 112.830 108.800 0.276 0.000 2.412 118 G HA2 0.508 4.468 3.960 -0.000 0.000 0.318 118 G HA3 0.508 4.468 3.960 -0.000 0.000 0.318 118 G C -2.472 172.525 174.900 0.162 0.000 1.146 118 G CA -1.064 44.208 45.100 0.287 0.000 0.882 118 G HN 0.322 nan 8.290 nan 0.000 0.501 119 P HA 0.300 nan 4.420 nan 0.000 0.276 119 P C -0.459 176.821 177.300 -0.033 0.000 1.252 119 P CA -0.373 62.752 63.100 0.042 0.000 0.802 119 P CB 1.488 33.120 31.700 -0.114 0.000 1.035 120 S N -0.142 115.509 115.700 -0.081 0.000 2.549 120 S HA 0.505 4.975 4.470 -0.000 0.000 0.297 120 S C -0.261 173.979 174.600 -0.601 0.000 1.115 120 S CA -0.632 57.371 58.200 -0.328 0.000 1.059 120 S CB 1.099 64.134 63.200 -0.275 0.000 1.046 120 S HN 0.219 nan 8.310 nan 0.000 0.506 121 V N 3.255 122.701 119.914 -0.781 0.000 2.487 121 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 121 V C -1.357 174.321 176.094 -0.693 0.000 1.028 121 V CA -0.627 61.324 62.300 -0.582 0.000 0.860 121 V CB 0.773 32.422 31.823 -0.289 0.000 0.991 121 V HN 0.760 nan 8.190 nan 0.000 0.427 122 F N 5.313 125.284 119.950 0.035 0.000 2.529 122 F HA 0.611 5.138 4.527 -0.000 0.000 0.320 122 F C -2.288 173.547 175.800 0.059 0.000 1.118 122 F CA -2.936 55.090 58.000 0.043 0.000 0.915 122 F CB 2.179 41.206 39.000 0.045 0.000 1.161 122 F HN 0.277 nan 8.300 nan 0.000 0.445 123 P HA 0.129 nan 4.420 nan 0.000 0.271 123 P C -0.682 176.731 177.300 0.188 0.000 1.226 123 P CA 0.068 63.286 63.100 0.196 0.000 0.765 123 P CB 0.911 32.709 31.700 0.164 0.000 0.835 124 L N 3.061 124.397 121.223 0.188 0.000 2.302 124 L HA 0.390 4.730 4.340 -0.000 0.000 0.285 124 L C 0.929 177.871 176.870 0.120 0.000 1.090 124 L CA -0.628 54.297 54.840 0.143 0.000 0.866 124 L CB 0.381 42.529 42.059 0.149 0.000 1.244 124 L HN 0.370 nan 8.230 nan 0.000 0.435 125 A N 6.125 129.000 122.820 0.092 0.000 2.331 125 A HA 0.671 4.991 4.320 -0.000 0.000 0.283 125 A C -2.130 175.481 177.584 0.044 0.000 1.142 125 A CA -1.240 50.843 52.037 0.077 0.000 0.812 125 A CB 0.024 19.069 19.000 0.074 0.000 1.074 125 A HN 0.406 nan 8.150 nan 0.000 0.497 126 P HA 0.210 nan 4.420 nan 0.000 0.271 126 P C 0.207 177.512 177.300 0.008 0.000 1.218 126 P CA -0.047 63.053 63.100 -0.001 0.000 0.780 126 P CB 1.399 33.082 31.700 -0.028 0.000 0.901 127 S N -0.379 115.322 115.700 0.001 0.000 2.505 127 S HA 0.067 4.536 4.470 -0.000 0.000 0.216 127 S C 0.531 175.133 174.600 0.003 0.000 1.018 127 S CA -0.031 58.172 58.200 0.005 0.000 0.911 127 S CB 0.076 63.279 63.200 0.004 0.000 0.818 127 S HN 0.472 nan 8.310 nan 0.000 0.497 128 S N 3.160 118.858 115.700 -0.003 0.000 2.465 128 S HA 0.198 4.668 4.470 -0.000 0.000 0.280 128 S C -0.127 174.476 174.600 0.005 0.000 1.232 128 S CA -0.189 58.010 58.200 -0.002 0.000 1.066 128 S CB 0.335 63.530 63.200 -0.009 0.000 0.929 128 S HN 0.287 nan 8.310 nan 0.000 0.494 129 K N 2.351 122.755 120.400 0.008 0.000 2.447 129 K HA 0.014 4.333 4.320 -0.000 0.000 0.281 129 K C 1.468 178.076 176.600 0.013 0.000 1.031 129 K CA -0.018 56.277 56.287 0.012 0.000 1.019 129 K CB 0.287 32.794 32.500 0.011 0.000 0.918 129 K HN 0.770 nan 8.250 nan 0.000 0.476 130 S N 1.643 117.355 115.700 0.019 0.000 2.441 130 S HA -0.235 4.235 4.470 -0.000 0.000 0.242 130 S C 1.558 176.168 174.600 0.017 0.000 1.018 130 S CA 1.958 60.171 58.200 0.022 0.000 0.988 130 S CB -0.681 62.538 63.200 0.031 0.000 0.778 130 S HN 0.698 nan 8.310 nan 0.000 0.498 131 T N 2.141 116.703 114.554 0.014 0.000 2.720 131 T HA -0.043 4.306 4.350 -0.000 0.000 0.268 131 T C 1.393 176.099 174.700 0.009 0.000 1.037 131 T CA 1.242 63.349 62.100 0.012 0.000 1.144 131 T CB -0.718 68.156 68.868 0.010 0.000 0.864 131 T HN 0.798 nan 8.240 nan 0.000 0.444 132 S N 0.563 116.268 115.700 0.008 0.000 2.694 132 S HA 0.670 5.140 4.470 -0.000 0.000 0.278 132 S C 0.535 175.137 174.600 0.004 0.000 1.152 132 S CA -0.705 57.498 58.200 0.005 0.000 1.010 132 S CB 1.122 64.324 63.200 0.004 0.000 1.104 132 S HN 0.472 nan 8.310 nan 0.000 0.547 137 T N 0.129 114.674 114.554 -0.016 0.000 2.823 137 T HA 0.756 5.106 4.350 -0.000 0.000 0.279 137 T C 0.146 174.826 174.700 -0.034 0.000 0.998 137 T CA 0.204 62.288 62.100 -0.026 0.000 0.994 137 T CB 1.668 70.520 68.868 -0.027 0.000 0.960 137 T HN 1.369 nan 8.240 nan 0.000 0.448 138 A N 1.880 124.670 122.820 -0.051 0.000 2.312 138 A HA 0.889 5.208 4.320 -0.000 0.000 0.328 138 A C 0.045 177.573 177.584 -0.093 0.000 1.158 138 A CA -0.888 51.113 52.037 -0.060 0.000 0.821 138 A CB 0.642 19.607 19.000 -0.057 0.000 1.170 138 A HN 1.160 nan 8.150 nan 0.000 0.490 139 A N 0.861 123.636 122.820 -0.076 0.000 2.340 139 A HA 0.839 5.159 4.320 -0.000 0.000 0.331 139 A C -0.621 176.907 177.584 -0.093 0.000 1.140 139 A CA -0.391 51.593 52.037 -0.088 0.000 0.801 139 A CB 0.624 19.602 19.000 -0.037 0.000 1.234 139 A HN 2.063 nan 8.150 nan 0.000 0.469 140 L N -1.285 119.859 121.223 -0.130 0.000 2.720 140 L HA 1.048 5.388 4.340 -0.000 0.000 0.261 140 L C -0.104 176.742 176.870 -0.040 0.000 1.046 140 L CA 0.214 55.001 54.840 -0.088 0.000 0.886 140 L CB 1.296 43.264 42.059 -0.152 0.000 1.493 140 L HN 1.586 nan 8.230 nan 0.000 0.407 141 G N -1.242 107.657 108.800 0.164 0.000 2.364 141 G HA2 0.518 4.478 3.960 -0.000 0.000 0.286 141 G HA3 0.518 4.478 3.960 -0.000 0.000 0.286 141 G C -1.955 173.232 174.900 0.477 0.000 1.241 141 G CA -0.078 45.293 45.100 0.451 0.000 0.887 141 G HN 0.838 nan 8.290 nan 0.000 0.484 142 c N -0.259 118.590 118.600 0.415 0.000 2.482 142 c HA 0.679 5.249 4.570 -0.000 0.000 0.317 142 c C -0.460 173.746 174.090 0.193 0.000 1.197 142 c CA -0.528 55.927 56.329 0.210 0.000 1.432 142 c CB 0.684 43.207 42.510 0.022 0.000 2.062 142 c HN 0.729 nan 8.230 nan 0.000 0.471 143 L N 5.041 126.376 121.223 0.187 0.000 2.270 143 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 143 L C -0.347 176.612 176.870 0.149 0.000 1.059 143 L CA 0.262 55.223 54.840 0.202 0.000 0.839 143 L CB 0.681 42.904 42.059 0.273 0.000 1.221 143 L HN 0.528 nan 8.230 nan 0.000 0.431 144 V N 6.141 126.128 119.914 0.122 0.000 2.339 144 V HA 0.329 4.448 4.120 -0.000 0.000 0.261 144 V C 0.422 176.644 176.094 0.212 0.000 1.058 144 V CA -0.427 61.919 62.300 0.076 0.000 0.897 144 V CB 0.334 32.167 31.823 0.016 0.000 1.052 144 V HN 0.643 nan 8.190 nan 0.000 0.480 145 K N 2.973 123.483 120.400 0.184 0.000 2.207 145 K HA 0.376 4.696 4.320 -0.000 0.000 0.255 145 K C -0.723 176.016 176.600 0.231 0.000 0.941 145 K CA -0.601 55.829 56.287 0.238 0.000 0.825 145 K CB 1.198 33.883 32.500 0.309 0.000 1.119 145 K HN 0.642 nan 8.250 nan 0.000 0.430 146 D N 2.031 122.531 120.400 0.167 0.000 2.848 146 D HA -0.216 4.424 4.640 -0.000 0.000 0.245 146 D C -1.176 175.223 176.300 0.165 0.000 1.122 146 D CA 1.151 55.216 54.000 0.107 0.000 0.769 146 D CB -1.411 39.458 40.800 0.115 0.000 1.025 146 D HN 0.480 nan 8.370 nan 0.000 0.423 147 Y N -1.406 118.951 120.300 0.095 0.000 2.602 147 Y HA 0.815 5.365 4.550 -0.000 0.000 0.342 147 Y C -1.221 174.847 175.900 0.280 0.000 1.029 147 Y CA -1.822 56.322 58.100 0.072 0.000 1.080 147 Y CB 1.613 39.947 38.460 -0.211 0.000 1.284 147 Y HN -0.037 nan 8.280 nan 0.000 0.485 148 F N 3.620 123.760 119.950 0.318 0.000 2.635 148 F HA 0.705 5.232 4.527 -0.000 0.000 0.314 148 F C -3.147 172.920 175.800 0.445 0.000 1.119 148 F CA -2.249 55.957 58.000 0.343 0.000 1.000 148 F CB 2.448 41.550 39.000 0.169 0.000 1.278 148 F HN 0.457 nan 8.300 nan 0.000 0.446 149 P HA 0.238 nan 4.420 nan 0.000 0.287 149 P C -0.954 176.378 177.300 0.053 0.000 1.296 149 P CA -0.327 62.337 63.100 -0.726 0.000 0.811 149 P CB 1.107 32.237 31.700 -0.950 0.000 1.211 150 E N 0.571 120.719 120.200 -0.087 0.000 2.415 150 E HA 0.143 4.493 4.350 -0.000 0.000 0.262 150 E C -1.817 174.773 176.600 -0.017 0.000 1.038 150 E CA -0.683 55.663 56.400 -0.090 0.000 0.921 150 E CB -0.269 29.230 29.700 -0.334 0.000 0.950 150 E HN 0.381 nan 8.360 nan 0.000 0.438 151 P HA 0.262 nan 4.420 nan 0.000 0.287 151 P C -0.760 176.534 177.300 -0.010 0.000 1.290 151 P CA -0.648 62.448 63.100 -0.006 0.000 0.889 151 P CB 1.205 32.894 31.700 -0.018 0.000 1.190 152 V N -2.686 117.122 119.914 -0.177 0.000 2.881 152 V HA 0.780 4.900 4.120 -0.000 0.000 0.316 152 V C -0.419 175.592 176.094 -0.137 0.000 1.070 152 V CA -0.463 61.686 62.300 -0.252 0.000 0.976 152 V CB 1.485 32.940 31.823 -0.614 0.000 1.038 152 V HN 0.482 nan 8.190 nan 0.000 0.446 153 T N 2.935 117.424 114.554 -0.110 0.000 2.815 153 T HA 0.665 5.014 4.350 -0.000 0.000 0.289 153 T C -0.184 174.459 174.700 -0.095 0.000 1.000 153 T CA -0.231 61.824 62.100 -0.074 0.000 0.958 153 T CB 1.230 70.067 68.868 -0.053 0.000 0.944 153 T HN 0.696 nan 8.240 nan 0.000 0.442 163 S N 0.002 115.727 115.700 0.043 0.000 3.550 163 S HA -0.151 4.319 4.470 -0.000 0.000 0.372 163 S C 1.298 175.919 174.600 0.035 0.000 0.966 163 S CA 1.273 59.483 58.200 0.018 0.000 1.229 163 S CB -1.580 61.625 63.200 0.007 0.000 0.917 163 S HN 1.105 nan 8.310 nan 0.000 0.496 164 G N -0.243 108.592 108.800 0.059 0.000 2.180 164 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.263 164 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.263 164 G C 0.513 175.453 174.900 0.067 0.000 0.989 164 G CA 0.590 45.730 45.100 0.066 0.000 0.692 164 G HN 1.948 nan 8.290 nan 0.000 0.526 165 A N -1.057 121.808 122.820 0.075 0.000 2.465 165 A HA 0.704 5.023 4.320 -0.000 0.000 0.255 165 A C 0.437 178.067 177.584 0.078 0.000 1.274 165 A CA 0.775 52.847 52.037 0.060 0.000 0.920 165 A CB 0.355 19.378 19.000 0.039 0.000 1.033 165 A HN 1.335 nan 8.150 nan 0.000 0.516 166 L N 0.252 121.549 121.223 0.123 0.000 2.415 166 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 166 L C 0.669 177.604 176.870 0.109 0.000 0.984 166 L CA 0.620 55.532 54.840 0.120 0.000 0.853 166 L CB 1.526 43.693 42.059 0.180 0.000 1.215 166 L HN 0.217 nan 8.230 nan 0.000 0.419 167 T N -0.826 113.756 114.554 0.045 0.000 3.028 167 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 167 T C 0.807 175.481 174.700 -0.043 0.000 0.979 167 T CA 0.579 62.690 62.100 0.018 0.000 1.004 167 T CB -0.087 68.790 68.868 0.016 0.000 1.120 167 T HN 0.484 nan 8.240 nan 0.000 0.482 168 S N 1.142 116.816 115.700 -0.043 0.000 2.525 168 S HA 0.491 4.961 4.470 -0.000 0.000 0.285 168 S C 0.922 175.456 174.600 -0.110 0.000 1.283 168 S CA 0.759 58.918 58.200 -0.070 0.000 1.072 168 S CB -0.963 62.211 63.200 -0.043 0.000 0.867 168 S HN 1.482 nan 8.310 nan 0.000 0.492 172 H N 1.055 120.063 119.070 -0.103 0.000 2.906 172 H HA 0.608 5.164 4.556 -0.000 0.000 0.324 172 H C -0.453 174.737 175.328 -0.231 0.000 0.973 172 H CA -0.307 55.593 56.048 -0.246 0.000 1.321 172 H CB 1.916 31.429 29.762 -0.416 0.000 1.535 172 H HN 0.601 nan 8.280 nan 0.000 0.518 173 T N 4.614 119.127 114.554 -0.069 0.000 2.743 173 T HA 0.233 4.583 4.350 -0.000 0.000 0.292 173 T C -0.073 174.595 174.700 -0.054 0.000 0.972 173 T CA -0.543 61.579 62.100 0.036 0.000 0.967 173 T CB -0.032 68.888 68.868 0.087 0.000 0.926 173 T HN 0.225 nan 8.240 nan 0.000 0.459 174 F N 3.869 123.898 119.950 0.132 0.000 2.459 174 F HA 0.326 4.853 4.527 -0.000 0.000 0.346 174 F C -1.537 174.318 175.800 0.093 0.000 1.128 174 F CA -2.199 55.863 58.000 0.105 0.000 1.268 174 F CB -0.138 38.917 39.000 0.093 0.000 1.161 174 F HN 0.344 nan 8.300 nan 0.000 0.583 175 P HA 0.028 nan 4.420 nan 0.000 0.264 175 P C -0.822 176.594 177.300 0.193 0.000 1.179 175 P CA -0.030 63.174 63.100 0.174 0.000 0.763 175 P CB 0.333 32.128 31.700 0.159 0.000 0.806 176 A N 2.949 125.856 122.820 0.146 0.000 2.483 176 A HA 0.392 4.712 4.320 -0.000 0.000 0.238 176 A C -0.136 177.573 177.584 0.208 0.000 1.070 176 A CA 0.136 52.273 52.037 0.167 0.000 0.770 176 A CB 0.042 19.067 19.000 0.043 0.000 1.008 176 A HN 0.376 nan 8.150 nan 0.000 0.497 177 V N 2.567 122.622 119.914 0.235 0.000 2.876 177 V HA 0.371 4.491 4.120 -0.000 0.000 0.312 177 V C -0.565 175.623 176.094 0.157 0.000 1.085 177 V CA -0.870 61.545 62.300 0.191 0.000 0.945 177 V CB 1.683 33.571 31.823 0.108 0.000 1.017 177 V HN 0.789 nan 8.190 nan 0.000 0.428 178 L N 3.594 124.850 121.223 0.054 0.000 2.399 178 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 178 L C 0.275 177.097 176.870 -0.079 0.000 1.114 178 L CA 0.323 55.091 54.840 -0.120 0.000 0.804 178 L CB 1.365 43.329 42.059 -0.160 0.000 1.146 178 L HN 0.902 nan 8.230 nan 0.000 0.451 179 Q N 0.800 120.533 119.800 -0.112 0.000 2.633 179 Q HA 0.468 4.808 4.340 -0.000 0.000 0.292 179 Q C 0.494 176.440 176.000 -0.090 0.000 1.089 179 Q CA -0.800 54.958 55.803 -0.074 0.000 0.811 179 Q CB 0.731 29.439 28.738 -0.051 0.000 1.472 179 Q HN 0.437 nan 8.270 nan 0.000 0.464 180 S N 0.559 116.220 115.700 -0.065 0.000 2.469 180 S HA -0.114 4.356 4.470 -0.000 0.000 0.238 180 S C 1.037 175.590 174.600 -0.078 0.000 0.998 180 S CA 1.011 59.172 58.200 -0.066 0.000 0.957 180 S CB -0.396 62.776 63.200 -0.046 0.000 0.764 180 S HN 0.663 nan 8.310 nan 0.000 0.514 184 L N 0.290 121.350 121.223 -0.273 0.000 2.319 184 L HA 0.692 5.032 4.340 -0.000 0.000 0.267 184 L C -0.424 176.225 176.870 -0.367 0.000 1.011 184 L CA -1.651 53.025 54.840 -0.272 0.000 0.818 184 L CB 1.292 43.285 42.059 -0.111 0.000 1.316 184 L HN -0.033 nan 8.230 nan 0.000 0.432 185 Y N -0.226 119.872 120.300 -0.336 0.000 2.307 185 Y HA 0.506 5.056 4.550 -0.000 0.000 0.324 185 Y C 0.347 175.947 175.900 -0.499 0.000 1.238 185 Y CA -0.146 57.644 58.100 -0.517 0.000 1.280 185 Y CB 1.751 39.640 38.460 -0.951 0.000 1.248 185 Y HN 0.433 nan 8.280 nan 0.000 0.508 186 S N 2.185 117.884 115.700 -0.001 0.000 2.546 186 S HA 0.797 5.267 4.470 -0.000 0.000 0.274 186 S C -1.565 173.168 174.600 0.223 0.000 1.121 186 S CA -0.753 57.532 58.200 0.141 0.000 0.887 186 S CB 1.587 64.851 63.200 0.107 0.000 1.094 186 S HN 0.518 nan 8.310 nan 0.000 0.474 187 L N -0.623 120.770 121.223 0.284 0.000 2.510 187 L HA 0.968 5.307 4.340 -0.000 0.000 0.252 187 L C -0.750 176.250 176.870 0.218 0.000 1.091 187 L CA -0.648 54.335 54.840 0.239 0.000 0.888 187 L CB 1.254 43.476 42.059 0.271 0.000 1.507 187 L HN 0.466 nan 8.230 nan 0.000 0.407 188 S N -0.428 115.424 115.700 0.253 0.000 2.526 188 S HA 0.766 5.236 4.470 -0.000 0.000 0.293 188 S C -0.941 173.919 174.600 0.434 0.000 1.092 188 S CA -0.628 57.740 58.200 0.280 0.000 0.980 188 S CB 1.646 64.956 63.200 0.183 0.000 1.048 188 S HN 0.798 nan 8.310 nan 0.000 0.483 189 S N 1.973 117.906 115.700 0.388 0.000 2.498 189 S HA 0.704 5.174 4.470 -0.000 0.000 0.317 189 S C -0.457 174.452 174.600 0.514 0.000 1.090 189 S CA -0.623 57.849 58.200 0.454 0.000 1.089 189 S CB 0.243 63.707 63.200 0.441 0.000 0.997 189 S HN 0.725 nan 8.310 nan 0.000 0.470 190 V N 2.925 123.085 119.914 0.409 0.000 2.919 190 V HA 0.983 5.103 4.120 -0.000 0.000 0.316 190 V C -0.407 175.675 176.094 -0.021 0.000 1.077 190 V CA -0.687 61.750 62.300 0.229 0.000 0.977 190 V CB 1.508 33.490 31.823 0.266 0.000 1.039 190 V HN 0.661 nan 8.190 nan 0.000 0.441 191 V N 2.131 121.877 119.914 -0.279 0.000 2.925 191 V HA 0.781 4.900 4.120 -0.000 0.000 0.311 191 V C -0.103 175.814 176.094 -0.295 0.000 1.104 191 V CA 0.113 62.174 62.300 -0.399 0.000 0.954 191 V CB 2.779 34.116 31.823 -0.810 0.000 1.022 191 V HN 1.250 nan 8.190 nan 0.000 0.427 192 T N 4.924 119.354 114.554 -0.206 0.000 2.867 192 T HA 0.801 5.151 4.350 -0.000 0.000 0.282 192 T C -0.529 174.058 174.700 -0.189 0.000 1.000 192 T CA -0.486 61.520 62.100 -0.157 0.000 1.042 192 T CB 1.376 70.203 68.868 -0.069 0.000 0.973 192 T HN 1.267 nan 8.240 nan 0.000 0.465 193 V N -0.682 119.125 119.914 -0.179 0.000 3.120 193 V HA 0.647 4.767 4.120 -0.000 0.000 0.303 193 V C -3.030 173.017 176.094 -0.079 0.000 1.238 193 V CA -2.988 59.224 62.300 -0.146 0.000 1.008 193 V CB 1.828 33.489 31.823 -0.271 0.000 1.064 193 V HN 0.635 nan 8.190 nan 0.000 0.434 194 P HA 0.090 nan 4.420 nan 0.000 0.264 194 P C 1.042 178.342 177.300 -0.000 0.000 1.193 194 P CA 0.657 63.752 63.100 -0.007 0.000 0.763 194 P CB 1.226 32.933 31.700 0.012 0.000 0.810 195 S N 1.349 117.046 115.700 -0.006 0.000 2.442 195 S HA -0.068 4.402 4.470 -0.000 0.000 0.236 195 S C 1.063 175.676 174.600 0.021 0.000 1.007 195 S CA 0.387 58.588 58.200 0.001 0.000 0.965 195 S CB -0.685 62.513 63.200 -0.003 0.000 0.773 195 S HN 0.434 nan 8.310 nan 0.000 0.504 203 T N 0.075 114.654 114.554 0.042 0.000 3.151 203 T HA 0.287 4.637 4.350 -0.000 0.000 0.239 203 T C 0.687 175.380 174.700 -0.012 0.000 0.979 203 T CA 1.393 63.503 62.100 0.016 0.000 1.194 203 T CB 0.413 69.293 68.868 0.019 0.000 0.982 203 T HN 0.624 nan 8.240 nan 0.000 0.428 204 Q N 0.653 120.430 119.800 -0.039 0.000 2.511 204 Q HA 0.619 4.959 4.340 -0.000 0.000 0.289 204 Q C -0.623 175.220 176.000 -0.261 0.000 1.021 204 Q CA -0.986 54.736 55.803 -0.135 0.000 0.785 204 Q CB 1.075 29.710 28.738 -0.171 0.000 1.472 204 Q HN 0.151 nan 8.270 nan 0.000 0.411 205 T N -0.845 113.538 114.554 -0.286 0.000 2.902 205 T HA 0.656 5.005 4.350 -0.000 0.000 0.280 205 T C -1.132 173.286 174.700 -0.470 0.000 0.992 205 T CA -0.268 61.703 62.100 -0.215 0.000 1.015 205 T CB 0.487 69.315 68.868 -0.067 0.000 1.044 205 T HN 0.477 nan 8.240 nan 0.000 0.520 206 Y N 1.728 122.105 120.300 0.128 0.000 2.327 206 Y HA 0.531 5.081 4.550 0.000 0.000 0.325 206 Y C -0.315 175.755 175.900 0.283 0.000 0.999 206 Y CA -1.329 56.907 58.100 0.227 0.000 1.195 206 Y CB 1.394 39.979 38.460 0.208 0.000 1.132 206 Y HN 0.511 nan 8.280 nan 0.000 0.455 207 I N 3.533 124.326 120.570 0.371 0.000 2.404 207 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 207 I C 0.077 176.178 176.117 -0.026 0.000 0.992 207 I CA -0.996 60.397 61.300 0.156 0.000 1.149 207 I CB 1.163 39.195 38.000 0.054 0.000 1.315 207 I HN 0.702 nan 8.210 nan 0.000 0.446 208 c N 4.616 122.965 118.600 -0.418 0.000 2.341 208 c HA 0.665 5.235 4.570 -0.000 0.000 0.338 208 c C -0.250 173.540 174.090 -0.500 0.000 1.257 208 c CA -0.678 55.065 56.329 -0.977 0.000 1.883 208 c CB -0.096 41.367 42.510 -1.746 0.000 2.334 208 c HN 0.847 nan 8.230 nan 0.000 0.524 209 N N 2.460 120.899 118.700 -0.434 0.000 2.518 209 N HA 0.534 5.274 4.740 -0.000 0.000 0.254 209 N C -1.187 174.185 175.510 -0.230 0.000 0.979 209 N CA -0.494 52.408 53.050 -0.246 0.000 0.930 209 N CB 1.812 40.204 38.487 -0.158 0.000 1.152 209 N HN 0.617 nan 8.380 nan 0.000 0.505 210 V N 2.120 121.914 119.914 -0.200 0.000 2.347 210 V HA 0.302 4.422 4.120 -0.000 0.000 0.280 210 V C -0.146 175.872 176.094 -0.126 0.000 1.021 210 V CA -0.793 61.401 62.300 -0.176 0.000 0.847 210 V CB 1.002 32.711 31.823 -0.191 0.000 0.990 210 V HN 0.704 nan 8.190 nan 0.000 0.444 211 N N 2.558 121.196 118.700 -0.104 0.000 2.408 211 N HA 0.364 5.104 4.740 -0.000 0.000 0.280 211 N C -0.799 174.688 175.510 -0.038 0.000 1.002 211 N CA -0.581 52.429 53.050 -0.067 0.000 0.907 211 N CB 0.770 39.221 38.487 -0.060 0.000 1.161 211 N HN 0.873 nan 8.380 nan 0.000 0.488 212 H N 3.894 122.875 119.070 -0.148 0.000 2.792 212 H HA 0.207 4.763 4.556 -0.000 0.000 0.298 212 H C 0.056 175.326 175.328 -0.096 0.000 1.042 212 H CA -0.554 55.397 56.048 -0.162 0.000 1.300 212 H CB 0.838 30.478 29.762 -0.203 0.000 1.431 212 H HN 0.615 nan 8.280 nan 0.000 0.496 213 K N 3.310 123.568 120.400 -0.236 0.000 2.167 213 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 213 K C -1.188 175.241 176.600 -0.285 0.000 1.052 213 K CA 0.357 56.516 56.287 -0.215 0.000 0.956 213 K CB -0.547 31.887 32.500 -0.111 0.000 0.735 213 K HN 0.482 nan 8.250 nan 0.000 0.451 214 P HA -0.117 nan 4.420 nan 0.000 0.222 214 P C 1.148 178.284 177.300 -0.274 0.000 1.147 214 P CA 1.337 64.251 63.100 -0.309 0.000 0.790 214 P CB 0.092 31.619 31.700 -0.287 0.000 0.780 215 S N -2.661 112.797 115.700 -0.404 0.000 2.559 215 S HA 0.132 4.602 4.470 -0.000 0.000 0.226 215 S C 0.513 175.057 174.600 -0.094 0.000 1.000 215 S CA -0.214 57.893 58.200 -0.155 0.000 0.948 215 S CB -0.966 62.231 63.200 -0.006 0.000 0.870 215 S HN -0.061 nan 8.310 nan 0.000 0.497 216 N N 1.661 120.282 118.700 -0.132 0.000 2.758 216 N HA -0.126 4.613 4.740 -0.000 0.000 0.248 216 N C -0.777 174.707 175.510 -0.043 0.000 1.076 216 N CA 1.273 54.278 53.050 -0.075 0.000 0.696 216 N CB -1.951 36.506 38.487 -0.051 0.000 0.979 216 N HN 0.756 nan 8.380 nan 0.000 0.550 217 T N -2.043 112.492 114.554 -0.031 0.000 2.749 217 T HA 0.484 4.834 4.350 -0.000 0.000 0.287 217 T C -0.003 174.680 174.700 -0.027 0.000 0.970 217 T CA -0.785 61.309 62.100 -0.011 0.000 0.980 217 T CB 2.057 70.940 68.868 0.025 0.000 0.924 217 T HN 0.037 nan 8.240 nan 0.000 0.456 218 K N 2.603 122.980 120.400 -0.037 0.000 2.274 218 K HA 0.668 4.988 4.320 -0.000 0.000 0.262 218 K C -1.192 175.373 176.600 -0.058 0.000 0.961 218 K CA -0.853 55.404 56.287 -0.050 0.000 0.833 218 K CB 2.241 34.713 32.500 -0.046 0.000 1.102 218 K HN 0.411 nan 8.250 nan 0.000 0.436 219 V N 2.714 122.580 119.914 -0.079 0.000 2.789 219 V HA 0.284 4.404 4.120 -0.000 0.000 0.311 219 V C -1.154 174.876 176.094 -0.107 0.000 1.073 219 V CA -0.921 61.326 62.300 -0.088 0.000 0.921 219 V CB 2.360 34.122 31.823 -0.103 0.000 1.009 219 V HN 0.710 nan 8.190 nan 0.000 0.426 220 D N 2.974 123.320 120.400 -0.090 0.000 2.375 220 D HA 0.595 5.235 4.640 -0.000 0.000 0.247 220 D C -0.660 175.592 176.300 -0.080 0.000 1.061 220 D CA -0.565 53.379 54.000 -0.094 0.000 0.834 220 D CB 2.297 43.059 40.800 -0.062 0.000 1.247 220 D HN 0.310 nan 8.370 nan 0.000 0.489 221 K N 0.986 121.329 120.400 -0.094 0.000 2.463 221 K HA 0.256 4.576 4.320 -0.000 0.000 0.255 221 K C -0.794 175.811 176.600 0.008 0.000 0.942 221 K CA -0.717 55.541 56.287 -0.048 0.000 0.814 221 K CB 1.529 33.989 32.500 -0.067 0.000 1.122 221 K HN 0.115 nan 8.250 nan 0.000 0.425 222 K N 4.201 124.630 120.400 0.048 0.000 2.285 222 K HA 0.263 4.583 4.320 -0.000 0.000 0.286 222 K C -0.602 176.080 176.600 0.137 0.000 1.072 222 K CA -0.491 55.854 56.287 0.098 0.000 0.913 222 K CB 0.624 33.170 32.500 0.077 0.000 1.067 222 K HN 0.367 nan 8.250 nan 0.000 0.479 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.132 63.100 0.054 0.000 0.800 227 P CB 0.000 31.729 31.700 0.049 0.000 0.726