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 1uwx_1_L DATA FIRST_RESID 3 DATA SEQUENCE GIVMTQTPAS QSASLGESVT ITcLASQTIG TWLAWYQQKP GKSPQLLIYA DATA SEQUENCE ATSLADGVPS RFSGSGSGTK FSFKISSLQA EDFVSYYcQQ LSPYTXXFGG DATA SEQUENCE GTKEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GKERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR N 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 3 G C 0.000 174.889 174.900 -0.018 0.000 0.946 3 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 4 I N 3.073 123.632 120.570 -0.018 0.000 2.410 4 I HA 0.634 4.809 4.170 0.007 0.000 0.286 4 I C -0.579 175.540 176.117 0.004 0.000 1.009 4 I CA -0.751 60.548 61.300 -0.002 0.000 1.111 4 I CB 1.279 39.280 38.000 0.002 0.000 1.262 4 I HN 0.038 nan 8.210 nan 0.000 0.443 5 V N 7.819 127.743 119.914 0.016 0.000 2.567 5 V HA 0.491 4.615 4.120 0.007 0.000 0.289 5 V C 0.244 176.355 176.094 0.030 0.000 1.049 5 V CA -0.661 61.653 62.300 0.023 0.000 0.969 5 V CB 1.436 33.276 31.823 0.028 0.000 0.995 5 V HN 0.615 nan 8.190 nan 0.000 0.471 6 M N 3.765 123.384 119.600 0.030 0.000 2.046 6 M HA 0.371 4.855 4.480 0.007 0.000 0.309 6 M C -0.368 175.962 176.300 0.050 0.000 0.935 6 M CA -0.218 55.099 55.300 0.028 0.000 0.915 6 M CB 1.418 34.012 32.600 -0.011 0.000 1.474 6 M HN 0.772 nan 8.290 nan 0.000 0.415 7 T N 1.810 116.401 114.554 0.063 0.000 2.767 7 T HA 0.485 4.840 4.350 0.007 0.000 0.284 7 T C -0.108 174.648 174.700 0.093 0.000 0.973 7 T CA -0.619 61.526 62.100 0.074 0.000 0.996 7 T CB 1.786 70.696 68.868 0.069 0.000 0.927 7 T HN 0.552 nan 8.240 nan 0.000 0.456 8 Q N 2.608 122.467 119.800 0.099 0.000 2.381 8 Q HA 0.424 4.768 4.340 0.007 0.000 0.263 8 Q C -0.784 175.286 176.000 0.117 0.000 1.030 8 Q CA -0.577 55.303 55.803 0.128 0.000 0.772 8 Q CB 0.820 29.635 28.738 0.128 0.000 1.232 8 Q HN 0.864 nan 8.270 nan 0.000 0.476 9 T N 1.595 116.224 114.554 0.125 0.000 2.918 9 T HA 0.706 5.060 4.350 0.007 0.000 0.286 9 T C -2.525 172.238 174.700 0.106 0.000 1.026 9 T CA -1.887 60.273 62.100 0.099 0.000 1.031 9 T CB 1.614 70.530 68.868 0.080 0.000 1.046 9 T HN 0.322 nan 8.240 nan 0.000 0.479 10 P HA 0.510 nan 4.420 nan 0.000 0.284 10 P C 0.632 177.971 177.300 0.065 0.000 1.292 10 P CA -0.787 62.352 63.100 0.066 0.000 0.800 10 P CB 0.426 32.158 31.700 0.053 0.000 1.188 11 A N -0.695 122.153 122.820 0.048 0.000 1.968 11 A HA 0.063 4.387 4.320 0.007 0.000 0.217 11 A C 1.196 178.805 177.584 0.040 0.000 1.169 11 A CA 1.564 53.624 52.037 0.038 0.000 0.638 11 A CB -0.752 18.262 19.000 0.022 0.000 0.812 11 A HN 0.494 nan 8.150 nan 0.000 0.446 12 S N -0.639 115.088 115.700 0.046 0.000 2.547 12 S HA 0.543 5.017 4.470 0.007 0.000 0.281 12 S C -1.383 173.264 174.600 0.077 0.000 1.118 12 S CA -0.617 57.619 58.200 0.061 0.000 0.947 12 S CB 1.176 64.398 63.200 0.036 0.000 1.053 12 S HN 0.315 nan 8.310 nan 0.000 0.482 13 Q N 2.400 122.265 119.800 0.109 0.000 2.304 13 Q HA 0.433 4.777 4.340 0.007 0.000 0.270 13 Q C -1.241 174.857 176.000 0.163 0.000 1.035 13 Q CA -0.407 55.462 55.803 0.110 0.000 0.781 13 Q CB 2.322 31.111 28.738 0.084 0.000 1.261 13 Q HN 0.719 nan 8.270 nan 0.000 0.444 14 S N 1.066 116.864 115.700 0.163 0.000 2.525 14 S HA 0.874 5.348 4.470 0.007 0.000 0.278 14 S C -0.505 174.220 174.600 0.208 0.000 1.234 14 S CA -0.364 57.970 58.200 0.224 0.000 1.058 14 S CB 1.404 64.736 63.200 0.220 0.000 0.983 14 S HN 0.701 nan 8.310 nan 0.000 0.495 15 A N 2.391 125.391 122.820 0.300 0.000 2.529 15 A HA 0.878 5.202 4.320 0.007 0.000 0.296 15 A C -0.862 176.915 177.584 0.322 0.000 1.205 15 A CA -0.785 51.408 52.037 0.261 0.000 0.671 15 A CB 0.988 20.094 19.000 0.176 0.000 1.301 15 A HN 0.643 nan 8.150 nan 0.000 0.450 16 S N -0.705 115.142 115.700 0.245 0.000 2.638 16 S HA 0.664 5.138 4.470 0.007 0.000 0.302 16 S C -0.495 174.255 174.600 0.249 0.000 1.096 16 S CA -0.683 57.628 58.200 0.186 0.000 0.953 16 S CB 1.106 64.351 63.200 0.075 0.000 1.107 16 S HN 0.623 nan 8.310 nan 0.000 0.503 17 L N 1.933 123.256 121.223 0.167 0.000 2.540 17 L HA 0.312 4.656 4.340 0.007 0.000 0.276 17 L C 1.537 178.454 176.870 0.078 0.000 1.212 17 L CA 0.776 55.707 54.840 0.151 0.000 0.893 17 L CB -0.505 41.597 42.059 0.073 0.000 1.138 17 L HN 1.146 nan 8.230 nan 0.000 0.491 18 G N 1.839 110.670 108.800 0.052 0.000 2.205 18 G HA2 -0.250 3.714 3.960 0.007 0.000 0.261 18 G HA3 -0.250 3.714 3.960 0.007 0.000 0.261 18 G C 0.259 175.148 174.900 -0.019 0.000 0.980 18 G CA 0.056 45.157 45.100 0.002 0.000 0.632 18 G HN 0.629 nan 8.290 nan 0.000 0.533 19 E N 0.550 120.748 120.200 -0.003 0.000 2.314 19 E HA 0.582 4.936 4.350 0.007 0.000 0.262 19 E C 0.597 177.149 176.600 -0.079 0.000 1.093 19 E CA 0.165 56.550 56.400 -0.026 0.000 0.908 19 E CB 0.907 30.613 29.700 0.009 0.000 1.091 19 E HN 0.465 nan 8.360 nan 0.000 0.425 20 S N -0.034 115.608 115.700 -0.096 0.000 2.549 20 S HA 0.665 5.139 4.470 0.007 0.000 0.297 20 S C -0.440 174.075 174.600 -0.142 0.000 1.115 20 S CA -0.842 57.267 58.200 -0.151 0.000 1.059 20 S CB 1.325 64.430 63.200 -0.158 0.000 1.046 20 S HN 0.307 nan 8.310 nan 0.000 0.506 21 V N -0.514 119.282 119.914 -0.196 0.000 2.962 21 V HA 0.838 4.962 4.120 0.007 0.000 0.313 21 V C -0.475 175.495 176.094 -0.207 0.000 1.099 21 V CA -0.737 61.463 62.300 -0.167 0.000 0.971 21 V CB 1.510 33.237 31.823 -0.160 0.000 1.028 21 V HN 0.951 nan 8.190 nan 0.000 0.430 22 T N 3.786 118.255 114.554 -0.141 0.000 2.841 22 T HA 0.722 5.076 4.350 0.007 0.000 0.285 22 T C -0.478 174.187 174.700 -0.058 0.000 0.991 22 T CA -0.128 61.890 62.100 -0.136 0.000 0.966 22 T CB 1.245 70.055 68.868 -0.098 0.000 0.962 22 T HN 0.611 nan 8.240 nan 0.000 0.438 23 I N 3.011 123.558 120.570 -0.039 0.000 2.412 23 I HA 0.420 4.594 4.170 0.007 0.000 0.296 23 I C 0.763 176.992 176.117 0.186 0.000 0.987 23 I CA -0.785 60.565 61.300 0.083 0.000 1.180 23 I CB 1.914 39.992 38.000 0.130 0.000 1.340 23 I HN 0.607 nan 8.210 nan 0.000 0.455 24 T N 1.760 116.460 114.554 0.244 0.000 2.912 24 T HA 0.503 4.857 4.350 0.007 0.000 0.280 24 T C -0.650 174.302 174.700 0.420 0.000 0.989 24 T CA -0.728 61.560 62.100 0.314 0.000 0.995 24 T CB 1.882 70.866 68.868 0.193 0.000 1.077 24 T HN 0.669 nan 8.240 nan 0.000 0.531 25 c N 1.839 120.672 118.600 0.390 0.000 2.817 25 c HA 0.616 5.190 4.570 0.007 0.000 0.385 25 c C -1.163 173.088 174.090 0.268 0.000 1.050 25 c CA -0.811 55.674 56.329 0.260 0.000 1.245 25 c CB -0.389 42.175 42.510 0.090 0.000 1.706 25 c HN 0.963 nan 8.230 nan 0.000 0.488 26 L N 5.693 127.027 121.223 0.185 0.000 2.287 26 L HA 0.792 5.136 4.340 0.007 0.000 0.287 26 L C 0.581 177.540 176.870 0.148 0.000 1.022 26 L CA 0.293 55.239 54.840 0.176 0.000 0.814 26 L CB 1.456 43.587 42.059 0.120 0.000 1.217 26 L HN 0.873 nan 8.230 nan 0.000 0.420 27 A N 2.787 125.723 122.820 0.192 0.000 2.340 27 A HA 0.354 4.678 4.320 0.007 0.000 0.268 27 A C 1.127 178.772 177.584 0.103 0.000 1.100 27 A CA 0.367 52.489 52.037 0.140 0.000 0.803 27 A CB 1.077 20.195 19.000 0.197 0.000 1.043 27 A HN 0.839 nan 8.150 nan 0.000 0.488 28 S N 0.895 116.639 115.700 0.072 0.000 2.383 28 S HA -0.054 4.421 4.470 0.007 0.000 0.227 28 S C 0.879 175.512 174.600 0.056 0.000 1.026 28 S CA 1.512 59.745 58.200 0.055 0.000 0.981 28 S CB -0.225 62.999 63.200 0.039 0.000 0.818 28 S HN 0.769 nan 8.310 nan 0.000 0.472 29 Q N 0.328 120.168 119.800 0.067 0.000 2.552 29 Q HA 0.356 4.700 4.340 0.007 0.000 0.289 29 Q C -0.739 175.319 176.000 0.096 0.000 1.097 29 Q CA -0.628 55.215 55.803 0.067 0.000 0.812 29 Q CB 1.728 30.499 28.738 0.055 0.000 1.460 29 Q HN 0.426 nan 8.270 nan 0.000 0.452 30 T N -1.291 113.317 114.554 0.091 0.000 2.853 30 T HA 0.168 4.522 4.350 0.007 0.000 0.298 30 T C 0.312 175.106 174.700 0.156 0.000 0.978 30 T CA 0.074 62.244 62.100 0.117 0.000 1.152 30 T CB 0.135 69.057 68.868 0.089 0.000 0.914 30 T HN 0.416 nan 8.240 nan 0.000 0.539 31 I N 3.179 123.884 120.570 0.225 0.000 4.081 31 I HA 0.364 4.538 4.170 0.007 0.000 0.333 31 I C 1.669 177.989 176.117 0.338 0.000 1.413 31 I CA 0.559 62.014 61.300 0.259 0.000 1.110 31 I CB -0.432 37.697 38.000 0.215 0.000 1.082 31 I HN 1.242 nan 8.210 nan 0.000 0.402 32 G N 1.398 110.366 108.800 0.280 0.000 2.602 32 G HA2 -0.421 3.543 3.960 0.007 0.000 0.310 32 G HA3 -0.421 3.543 3.960 0.007 0.000 0.310 32 G C 0.835 175.857 174.900 0.204 0.000 1.183 32 G CA 0.912 46.130 45.100 0.197 0.000 0.979 32 G HN 0.471 nan 8.290 nan 0.000 0.545 33 T N -3.853 110.709 114.554 0.013 0.000 3.209 33 T HA 0.337 4.691 4.350 0.007 0.000 0.295 33 T C 0.378 175.014 174.700 -0.107 0.000 0.977 33 T CA 0.459 62.572 62.100 0.022 0.000 0.922 33 T CB 0.007 68.821 68.868 -0.091 0.000 1.152 33 T HN 0.584 nan 8.240 nan 0.000 0.527 34 W N 2.521 123.832 121.300 0.018 0.000 1.539 34 W HA 0.599 5.262 4.660 0.005 0.000 0.502 34 W C -0.153 176.264 176.519 -0.170 0.000 0.689 34 W CA -1.009 56.302 57.345 -0.056 0.000 2.088 34 W CB -0.379 29.053 29.460 -0.046 0.000 1.686 34 W HN 0.254 nan 8.180 nan 0.000 0.211 35 L N 1.997 123.176 121.223 -0.073 0.000 2.482 35 L HA 0.855 5.199 4.340 0.007 0.000 0.263 35 L C -0.773 175.953 176.870 -0.240 0.000 0.957 35 L CA -0.661 53.992 54.840 -0.312 0.000 0.836 35 L CB 1.458 43.046 42.059 -0.784 0.000 1.324 35 L HN 0.036 nan 8.230 nan 0.000 0.406 36 A N 3.297 125.928 122.820 -0.315 0.000 2.401 36 A HA 0.843 5.167 4.320 0.007 0.000 0.310 36 A C -2.138 175.158 177.584 -0.480 0.000 1.075 36 A CA -0.426 51.437 52.037 -0.290 0.000 0.746 36 A CB 0.918 19.751 19.000 -0.279 0.000 1.277 36 A HN 0.705 nan 8.150 nan 0.000 0.425 37 W N 0.289 121.378 121.300 -0.353 0.000 2.632 37 W HA 0.673 5.338 4.660 0.008 0.000 0.328 37 W C -1.136 175.077 176.519 -0.510 0.000 1.044 37 W CA 0.039 57.178 57.345 -0.344 0.000 1.225 37 W CB 1.420 30.660 29.460 -0.367 0.000 1.396 37 W HN 0.601 nan 8.180 nan 0.000 0.499 38 Y N 1.009 121.439 120.300 0.217 0.000 2.485 38 Y HA 0.382 4.935 4.550 0.006 0.000 0.345 38 Y C 0.044 176.009 175.900 0.108 0.000 0.998 38 Y CA -1.395 56.797 58.100 0.154 0.000 1.059 38 Y CB 1.967 40.528 38.460 0.168 0.000 1.234 38 Y HN 0.309 nan 8.280 nan 0.000 0.461 39 Q N 2.361 122.251 119.800 0.151 0.000 2.274 39 Q HA 0.396 4.740 4.340 0.007 0.000 0.260 39 Q C -1.447 174.528 176.000 -0.041 0.000 0.974 39 Q CA -0.891 54.840 55.803 -0.120 0.000 0.876 39 Q CB 1.842 30.465 28.738 -0.193 0.000 1.297 39 Q HN 0.805 nan 8.270 nan 0.000 0.446 40 Q N 3.158 122.892 119.800 -0.110 0.000 2.303 40 Q HA 0.324 4.668 4.340 0.007 0.000 0.267 40 Q C -1.467 174.497 176.000 -0.060 0.000 1.011 40 Q CA -0.521 55.268 55.803 -0.023 0.000 0.740 40 Q CB 1.345 30.140 28.738 0.094 0.000 1.250 40 Q HN 0.498 nan 8.270 nan 0.000 0.458 41 K N 3.387 123.765 120.400 -0.036 0.000 2.126 41 K HA 0.365 4.689 4.320 0.007 0.000 0.257 41 K C -2.423 174.182 176.600 0.008 0.000 1.007 41 K CA -1.680 54.600 56.287 -0.011 0.000 0.928 41 K CB 0.361 32.865 32.500 0.006 0.000 1.013 41 K HN 0.396 nan 8.250 nan 0.000 0.473 42 P HA -0.019 nan 4.420 nan 0.000 0.262 42 P C 0.367 177.679 177.300 0.020 0.000 1.199 42 P CA 0.756 63.873 63.100 0.028 0.000 0.763 42 P CB 0.423 32.146 31.700 0.039 0.000 0.790 43 G N 1.599 110.408 108.800 0.015 0.000 2.162 43 G HA2 -0.220 3.744 3.960 0.007 0.000 0.260 43 G HA3 -0.220 3.744 3.960 0.007 0.000 0.260 43 G C 0.195 175.095 174.900 -0.001 0.000 0.976 43 G CA 0.012 45.116 45.100 0.007 0.000 0.655 43 G HN 0.516 nan 8.290 nan 0.000 0.533 44 K N 0.102 120.499 120.400 -0.004 0.000 2.346 44 K HA 0.688 5.013 4.320 0.007 0.000 0.238 44 K C 0.421 177.006 176.600 -0.025 0.000 1.039 44 K CA -0.104 56.177 56.287 -0.010 0.000 0.861 44 K CB 1.594 34.092 32.500 -0.002 0.000 1.278 44 K HN 0.323 nan 8.250 nan 0.000 0.460 45 S N 1.052 116.734 115.700 -0.029 0.000 2.610 45 S HA 0.419 4.893 4.470 0.007 0.000 0.273 45 S C -2.422 172.153 174.600 -0.042 0.000 1.274 45 S CA -1.314 56.854 58.200 -0.053 0.000 1.023 45 S CB 0.380 63.548 63.200 -0.053 0.000 0.962 45 S HN 0.275 nan 8.310 nan 0.000 0.523 46 P HA 0.092 nan 4.420 nan 0.000 0.267 46 P C -0.744 176.589 177.300 0.055 0.000 1.201 46 P CA -0.025 63.057 63.100 -0.029 0.000 0.775 46 P CB 0.294 31.877 31.700 -0.196 0.000 0.854 47 Q N 1.153 121.051 119.800 0.163 0.000 2.289 47 Q HA 0.384 4.728 4.340 0.007 0.000 0.270 47 Q C -1.315 174.849 176.000 0.274 0.000 1.038 47 Q CA -1.102 54.803 55.803 0.171 0.000 0.812 47 Q CB 1.713 30.492 28.738 0.070 0.000 1.300 47 Q HN 0.273 nan 8.270 nan 0.000 0.427 48 L N 3.823 125.207 121.223 0.269 0.000 2.455 48 L HA -0.008 4.336 4.340 0.007 0.000 0.272 48 L C -0.431 176.444 176.870 0.008 0.000 1.174 48 L CA 0.526 55.394 54.840 0.047 0.000 0.869 48 L CB 0.486 42.580 42.059 0.058 0.000 1.130 48 L HN 0.796 nan 8.230 nan 0.000 0.474 49 L N 5.722 126.924 121.223 -0.035 0.000 2.526 49 L HA 0.383 4.727 4.340 0.007 0.000 0.210 49 L C 0.059 176.984 176.870 0.092 0.000 1.048 49 L CA 0.676 55.523 54.840 0.011 0.000 0.852 49 L CB 0.008 42.079 42.059 0.020 0.000 1.128 49 L HN 0.432 nan 8.230 nan 0.000 0.482 50 I N -0.270 120.369 120.570 0.115 0.000 2.569 50 I HA 0.280 4.454 4.170 0.007 0.000 0.290 50 I C -0.952 175.242 176.117 0.127 0.000 1.088 50 I CA -0.743 60.642 61.300 0.143 0.000 1.047 50 I CB 1.644 39.819 38.000 0.293 0.000 1.237 50 I HN 0.108 nan 8.210 nan 0.000 0.421 51 Y N 2.588 122.902 120.300 0.023 0.000 2.598 51 Y HA 0.791 5.345 4.550 0.006 0.000 0.340 51 Y C 0.683 176.583 175.900 -0.000 0.000 1.038 51 Y CA -1.169 56.919 58.100 -0.020 0.000 1.100 51 Y CB 1.401 39.843 38.460 -0.031 0.000 1.281 51 Y HN 0.761 nan 8.280 nan 0.000 0.488 52 A N 0.930 123.818 122.820 0.113 0.000 2.822 52 A HA 0.016 4.340 4.320 0.007 0.000 0.287 52 A C 1.582 179.146 177.584 -0.033 0.000 1.479 52 A CA 2.020 54.049 52.037 -0.013 0.000 0.779 52 A CB -2.267 16.725 19.000 -0.013 0.000 1.022 52 A HN 2.785 nan 8.150 nan 0.000 0.532 53 A N -3.574 119.269 122.820 0.038 0.000 3.275 53 A HA -0.275 4.049 4.320 0.007 0.000 0.241 53 A C 2.424 180.112 177.584 0.173 0.000 0.607 53 A CA 3.079 55.223 52.037 0.179 0.000 1.181 53 A CB -2.447 16.743 19.000 0.318 0.000 1.304 53 A HN 2.548 nan 8.150 nan 0.000 0.682 54 T N -4.018 110.548 114.554 0.021 0.000 3.041 54 T HA 0.551 4.906 4.350 0.007 0.000 0.276 54 T C 0.392 175.019 174.700 -0.121 0.000 0.948 54 T CA 1.016 63.108 62.100 -0.015 0.000 0.885 54 T CB 0.246 69.104 68.868 -0.017 0.000 1.175 54 T HN 0.814 nan 8.240 nan 0.000 0.529 55 S N 1.877 117.399 115.700 -0.296 0.000 2.475 55 S HA 0.567 5.041 4.470 0.007 0.000 0.281 55 S C -0.140 174.205 174.600 -0.426 0.000 1.198 55 S CA -0.655 57.241 58.200 -0.506 0.000 1.063 55 S CB 0.599 63.157 63.200 -1.070 0.000 0.972 55 S HN 0.398 nan 8.310 nan 0.000 0.486 56 L N 3.432 124.546 121.223 -0.180 0.000 2.360 56 L HA 0.328 4.673 4.340 0.007 0.000 0.276 56 L C 0.840 177.752 176.870 0.070 0.000 1.121 56 L CA -0.502 54.324 54.840 -0.023 0.000 0.845 56 L CB 0.564 42.638 42.059 0.026 0.000 1.143 56 L HN 0.719 nan 8.230 nan 0.000 0.452 57 A N 4.055 126.970 122.820 0.159 0.000 2.406 57 A HA 0.087 4.411 4.320 0.007 0.000 0.243 57 A C -0.061 177.607 177.584 0.140 0.000 1.082 57 A CA -0.519 51.658 52.037 0.233 0.000 0.786 57 A CB 0.074 19.183 19.000 0.182 0.000 1.029 57 A HN 0.731 nan 8.150 nan 0.000 0.495 58 D N 0.410 120.884 120.400 0.124 0.000 2.455 58 D HA 0.317 4.961 4.640 0.007 0.000 0.241 58 D C 1.277 177.617 176.300 0.066 0.000 1.138 58 D CA 1.798 55.849 54.000 0.085 0.000 0.877 58 D CB 0.663 41.502 40.800 0.066 0.000 1.187 58 D HN 1.073 nan 8.370 nan 0.000 0.451 59 G N 1.491 110.328 108.800 0.061 0.000 2.189 59 G HA2 -0.285 3.679 3.960 0.007 0.000 0.267 59 G HA3 -0.285 3.679 3.960 0.007 0.000 0.267 59 G C 0.420 175.359 174.900 0.065 0.000 0.975 59 G CA 0.104 45.238 45.100 0.057 0.000 0.644 59 G HN 0.489 nan 8.290 nan 0.000 0.537 60 V N 2.090 122.047 119.914 0.071 0.000 2.530 60 V HA 0.402 4.526 4.120 0.007 0.000 0.282 60 V C -1.107 175.079 176.094 0.155 0.000 1.048 60 V CA -1.247 61.101 62.300 0.081 0.000 0.997 60 V CB 1.155 33.003 31.823 0.041 0.000 0.987 60 V HN 0.176 nan 8.190 nan 0.000 0.477 61 P HA 0.139 nan 4.420 nan 0.000 0.268 61 P C 0.918 178.355 177.300 0.229 0.000 1.205 61 P CA 0.057 63.302 63.100 0.243 0.000 0.771 61 P CB 0.534 32.419 31.700 0.308 0.000 0.858 62 S N 2.316 118.069 115.700 0.089 0.000 2.413 62 S HA -0.265 4.209 4.470 0.007 0.000 0.237 62 S C 1.586 176.148 174.600 -0.065 0.000 1.044 62 S CA 1.423 59.634 58.200 0.018 0.000 1.024 62 S CB -0.542 62.651 63.200 -0.012 0.000 0.829 62 S HN 0.540 nan 8.310 nan 0.000 0.475 63 R N 0.362 120.762 120.500 -0.167 0.000 2.139 63 R HA -0.063 4.282 4.340 0.007 0.000 0.243 63 R C 0.068 176.050 176.300 -0.530 0.000 1.145 63 R CA 0.753 56.619 56.100 -0.390 0.000 0.976 63 R CB -0.636 29.328 30.300 -0.561 0.000 0.866 63 R HN 0.348 nan 8.270 nan 0.000 0.449 64 F N 1.585 121.431 119.950 -0.175 0.000 2.443 64 F HA 0.161 4.692 4.527 0.006 0.000 0.353 64 F C 0.867 176.509 175.800 -0.263 0.000 1.101 64 F CA -0.194 57.640 58.000 -0.277 0.000 1.226 64 F CB 1.095 40.051 39.000 -0.072 0.000 1.140 64 F HN 0.000 nan 8.300 nan 0.000 0.557 65 S N 1.084 116.625 115.700 -0.265 0.000 2.596 65 S HA 0.912 5.387 4.470 0.007 0.000 0.270 65 S C -0.793 173.665 174.600 -0.238 0.000 1.155 65 S CA -0.719 57.370 58.200 -0.184 0.000 0.827 65 S CB 1.675 64.768 63.200 -0.179 0.000 1.130 65 S HN 0.986 nan 8.310 nan 0.000 0.467 66 G N 0.120 108.873 108.800 -0.078 0.000 2.619 66 G HA2 0.788 4.752 3.960 0.007 0.000 0.296 66 G HA3 0.788 4.752 3.960 0.007 0.000 0.296 66 G C -0.907 174.032 174.900 0.065 0.000 1.334 66 G CA -0.418 44.686 45.100 0.007 0.000 0.934 66 G HN 1.716 nan 8.290 nan 0.000 0.476 67 S N -1.236 114.554 115.700 0.150 0.000 2.570 67 S HA 0.952 5.426 4.470 0.007 0.000 0.270 67 S C -0.087 174.627 174.600 0.191 0.000 1.149 67 S CA 0.023 58.295 58.200 0.120 0.000 0.837 67 S CB 1.703 64.920 63.200 0.028 0.000 1.124 67 S HN 2.702 nan 8.310 nan 0.000 0.465 68 G N -0.016 108.821 108.800 0.061 0.000 2.423 68 G HA2 0.455 4.419 3.960 0.007 0.000 0.684 68 G HA3 0.455 4.419 3.960 0.007 0.000 0.684 68 G C -0.555 174.209 174.900 -0.226 0.000 1.309 68 G CA 0.208 45.215 45.100 -0.155 0.000 0.950 68 G HN 2.498 nan 8.290 nan 0.000 0.587 69 S N -0.992 114.360 115.700 -0.580 0.000 2.614 69 S HA 0.872 5.347 4.470 0.007 0.000 0.280 69 S C 0.951 175.322 174.600 -0.383 0.000 1.111 69 S CA 0.943 58.941 58.200 -0.336 0.000 0.847 69 S CB 1.065 64.229 63.200 -0.059 0.000 1.079 69 S HN 3.320 nan 8.310 nan 0.000 0.452 70 G N 2.053 110.790 108.800 -0.106 0.000 3.226 70 G HA2 -0.254 3.710 3.960 0.007 0.000 0.270 70 G HA3 -0.254 3.710 3.960 0.007 0.000 0.270 70 G C 0.901 175.821 174.900 0.033 0.000 1.592 70 G CA 1.337 46.416 45.100 -0.035 0.000 1.055 70 G HN 2.277 nan 8.290 nan 0.000 0.582 71 T N -2.199 112.300 114.554 -0.093 0.000 2.964 71 T HA 0.478 4.832 4.350 0.007 0.000 0.250 71 T C 0.767 175.460 174.700 -0.012 0.000 0.982 71 T CA 1.162 63.301 62.100 0.065 0.000 0.959 71 T CB 0.633 69.538 68.868 0.063 0.000 1.141 71 T HN 0.503 nan 8.240 nan 0.000 0.494 72 K N 0.971 121.199 120.400 -0.287 0.000 2.234 72 K HA 0.631 4.955 4.320 0.007 0.000 0.277 72 K C -1.714 174.633 176.600 -0.423 0.000 1.038 72 K CA -0.647 55.525 56.287 -0.193 0.000 0.888 72 K CB 0.565 32.996 32.500 -0.115 0.000 1.091 72 K HN 0.203 nan 8.250 nan 0.000 0.467 73 F N 0.763 120.801 119.950 0.146 0.000 2.565 73 F HA 0.423 4.953 4.527 0.005 0.000 0.313 73 F C -0.166 175.836 175.800 0.338 0.000 1.091 73 F CA -0.712 57.429 58.000 0.235 0.000 0.915 73 F CB 2.361 41.513 39.000 0.254 0.000 1.208 73 F HN 0.367 nan 8.300 nan 0.000 0.453 74 S N 1.757 117.755 115.700 0.498 0.000 2.599 74 S HA 0.723 5.197 4.470 0.007 0.000 0.287 74 S C -1.724 172.924 174.600 0.080 0.000 1.105 74 S CA -0.776 57.607 58.200 0.305 0.000 0.899 74 S CB 2.539 65.802 63.200 0.106 0.000 1.100 74 S HN 0.468 nan 8.310 nan 0.000 0.482 75 F N 1.728 121.364 119.950 -0.523 0.000 2.518 75 F HA 0.664 5.195 4.527 0.007 0.000 0.323 75 F C -0.554 174.923 175.800 -0.539 0.000 1.129 75 F CA -0.505 56.927 58.000 -0.947 0.000 0.920 75 F CB 1.289 39.043 39.000 -2.077 0.000 1.160 75 F HN 0.607 nan 8.300 nan 0.000 0.440 76 K N 7.387 127.209 120.400 -0.963 0.000 2.324 76 K HA 0.652 4.977 4.320 0.007 0.000 0.253 76 K C -1.593 174.452 176.600 -0.923 0.000 0.932 76 K CA -0.675 55.167 56.287 -0.742 0.000 0.799 76 K CB 1.575 33.818 32.500 -0.428 0.000 1.154 76 K HN 0.760 nan 8.250 nan 0.000 0.425 77 I N 3.119 123.248 120.570 -0.736 0.000 2.378 77 I HA 0.092 4.267 4.170 0.007 0.000 0.291 77 I C 1.117 176.954 176.117 -0.466 0.000 0.992 77 I CA -0.368 60.522 61.300 -0.683 0.000 1.154 77 I CB 2.062 39.670 38.000 -0.653 0.000 1.315 77 I HN 0.778 nan 8.210 nan 0.000 0.448 78 S N 2.698 118.145 115.700 -0.421 0.000 2.470 78 S HA 0.145 4.619 4.470 0.007 0.000 0.222 78 S C 0.501 174.971 174.600 -0.218 0.000 1.024 78 S CA 0.002 58.033 58.200 -0.281 0.000 0.931 78 S CB 0.142 63.200 63.200 -0.236 0.000 0.791 78 S HN 0.580 nan 8.310 nan 0.000 0.513 79 S N 1.372 116.932 115.700 -0.234 0.000 2.750 79 S HA 0.498 4.972 4.470 0.007 0.000 0.276 79 S C -0.871 173.635 174.600 -0.157 0.000 1.165 79 S CA -0.758 57.349 58.200 -0.156 0.000 1.047 79 S CB 1.163 64.299 63.200 -0.107 0.000 1.056 79 S HN 0.353 nan 8.310 nan 0.000 0.481 80 L N 3.675 124.826 121.223 -0.120 0.000 2.410 80 L HA 0.247 4.591 4.340 0.007 0.000 0.273 80 L C 0.607 177.511 176.870 0.056 0.000 1.152 80 L CA 0.059 54.840 54.840 -0.099 0.000 0.855 80 L CB 0.357 42.338 42.059 -0.129 0.000 1.129 80 L HN 0.581 nan 8.230 nan 0.000 0.463 81 Q N 2.306 122.154 119.800 0.080 0.000 2.248 81 Q HA 0.407 4.751 4.340 0.007 0.000 0.263 81 Q C 0.862 177.049 176.000 0.311 0.000 1.007 81 Q CA -0.432 55.467 55.803 0.160 0.000 0.877 81 Q CB 1.587 30.386 28.738 0.102 0.000 1.315 81 Q HN 0.733 nan 8.270 nan 0.000 0.454 82 A N 1.538 124.511 122.820 0.254 0.000 1.954 82 A HA -0.315 4.010 4.320 0.007 0.000 0.222 82 A C 1.683 179.454 177.584 0.313 0.000 1.199 82 A CA 2.398 54.581 52.037 0.243 0.000 0.657 82 A CB -0.532 18.525 19.000 0.096 0.000 0.823 82 A HN 0.864 nan 8.150 nan 0.000 0.463 83 E N -0.419 119.924 120.200 0.238 0.000 2.338 83 E HA -0.120 4.235 4.350 0.007 0.000 0.197 83 E C 0.919 177.675 176.600 0.260 0.000 1.007 83 E CA 0.938 57.466 56.400 0.213 0.000 0.849 83 E CB -0.068 29.737 29.700 0.175 0.000 0.774 83 E HN 0.591 nan 8.360 nan 0.000 0.506 84 D N -0.287 120.287 120.400 0.290 0.000 2.347 84 D HA -0.048 4.596 4.640 0.007 0.000 0.213 84 D C -0.154 176.259 176.300 0.189 0.000 0.985 84 D CA 0.438 54.584 54.000 0.243 0.000 0.879 84 D CB 0.036 40.868 40.800 0.053 0.000 0.919 84 D HN 0.143 nan 8.370 nan 0.000 0.526 85 F N 1.524 121.599 119.950 0.207 0.000 2.640 85 F HA 0.146 4.678 4.527 0.007 0.000 0.354 85 F C 0.904 176.795 175.800 0.153 0.000 1.213 85 F CA -0.513 57.599 58.000 0.187 0.000 1.314 85 F CB -0.285 38.789 39.000 0.124 0.000 1.679 85 F HN -0.261 nan 8.300 nan 0.000 0.622 86 V N -3.269 116.788 119.914 0.238 0.000 3.329 86 V HA 0.640 4.764 4.120 0.007 0.000 0.308 86 V C 0.018 176.095 176.094 -0.027 0.000 1.375 86 V CA -1.014 61.328 62.300 0.071 0.000 1.015 86 V CB 1.305 33.109 31.823 -0.033 0.000 1.155 86 V HN -0.003 nan 8.190 nan 0.000 0.479 87 S N -0.192 115.394 115.700 -0.190 0.000 2.578 87 S HA 0.826 5.300 4.470 0.007 0.000 0.283 87 S C -1.443 172.840 174.600 -0.528 0.000 1.195 87 S CA -0.114 57.947 58.200 -0.232 0.000 1.050 87 S CB 0.795 63.890 63.200 -0.174 0.000 1.012 87 S HN 0.594 nan 8.310 nan 0.000 0.511 88 Y N 0.431 120.617 120.300 -0.190 0.000 2.442 88 Y HA 0.517 5.071 4.550 0.006 0.000 0.344 88 Y C -1.015 174.756 175.900 -0.215 0.000 0.976 88 Y CA -0.863 57.176 58.100 -0.102 0.000 1.040 88 Y CB 1.279 39.697 38.460 -0.070 0.000 1.228 88 Y HN 0.584 nan 8.280 nan 0.000 0.451 89 Y N 1.453 121.930 120.300 0.295 0.000 2.425 89 Y HA 0.546 5.099 4.550 0.006 0.000 0.344 89 Y C 0.053 176.042 175.900 0.149 0.000 0.969 89 Y CA -1.321 56.923 58.100 0.240 0.000 1.052 89 Y CB 1.479 40.078 38.460 0.231 0.000 1.215 89 Y HN 0.789 nan 8.280 nan 0.000 0.451 90 c N 1.576 120.145 118.600 -0.052 0.000 2.382 90 c HA 0.765 5.340 4.570 0.007 0.000 0.363 90 c C -0.427 173.555 174.090 -0.180 0.000 1.213 90 c CA -0.623 55.354 56.329 -0.586 0.000 2.363 90 c CB 1.087 42.884 42.510 -1.188 0.000 2.397 90 c HN 0.897 nan 8.230 nan 0.000 0.573 91 Q N 1.067 120.682 119.800 -0.308 0.000 2.289 91 Q HA 0.275 4.620 4.340 0.007 0.000 0.270 91 Q C -1.396 174.400 176.000 -0.340 0.000 1.038 91 Q CA -0.183 55.415 55.803 -0.342 0.000 0.812 91 Q CB 1.894 30.394 28.738 -0.396 0.000 1.300 91 Q HN 0.923 nan 8.270 nan 0.000 0.427 92 Q N 4.503 124.132 119.800 -0.285 0.000 2.279 92 Q HA 0.237 4.582 4.340 0.007 0.000 0.256 92 Q C -1.030 174.908 176.000 -0.104 0.000 0.937 92 Q CA 0.023 55.721 55.803 -0.175 0.000 0.933 92 Q CB 0.845 29.522 28.738 -0.103 0.000 1.189 92 Q HN 0.790 nan 8.270 nan 0.000 0.417 93 L N 3.419 124.593 121.223 -0.081 0.000 3.218 93 L HA 0.173 4.517 4.340 0.007 0.000 0.279 93 L C 1.263 178.020 176.870 -0.189 0.000 1.287 93 L CA 0.008 54.699 54.840 -0.247 0.000 1.024 93 L CB 0.570 42.445 42.059 -0.307 0.000 1.409 93 L HN 0.579 nan 8.230 nan 0.000 0.580 94 S N -0.005 115.691 115.700 -0.007 0.000 2.470 94 S HA 0.171 4.645 4.470 0.007 0.000 0.222 94 S C -0.977 173.589 174.600 -0.056 0.000 1.024 94 S CA -0.257 57.850 58.200 -0.154 0.000 0.931 94 S CB -0.433 62.790 63.200 0.038 0.000 0.791 94 S HN 0.345 nan 8.310 nan 0.000 0.513 95 P HA -0.097 nan 4.420 nan 0.000 0.264 95 P C -1.068 176.060 177.300 -0.287 0.000 1.173 95 P CA 0.292 63.193 63.100 -0.332 0.000 0.761 95 P CB -0.046 31.556 31.700 -0.162 0.000 0.794 96 Y N 0.941 121.167 120.300 -0.123 0.000 2.603 96 Y HA 0.018 4.572 4.550 0.007 0.000 0.341 96 Y C 1.623 177.334 175.900 -0.314 0.000 1.272 96 Y CA -0.719 57.256 58.100 -0.208 0.000 1.891 96 Y CB -0.924 37.401 38.460 -0.224 0.000 1.910 96 Y HN 0.308 nan 8.280 nan 0.000 0.432 101 G N 0.235 109.171 108.800 0.227 0.000 2.667 101 G HA2 0.395 4.360 3.960 0.007 0.000 0.250 101 G HA3 0.395 4.360 3.960 0.007 0.000 0.250 101 G C 0.956 176.028 174.900 0.287 0.000 1.212 101 G CA -0.054 45.156 45.100 0.184 0.000 0.874 101 G HN 1.136 nan 8.290 nan 0.000 0.561 102 G N -1.193 107.725 108.800 0.196 0.000 2.848 102 G HA2 0.480 4.445 3.960 0.007 0.000 0.208 102 G HA3 0.480 4.445 3.960 0.007 0.000 0.208 102 G C 1.007 176.012 174.900 0.176 0.000 1.152 102 G CA 0.903 46.118 45.100 0.191 0.000 0.789 102 G HN 1.967 nan 8.290 nan 0.000 0.531 103 G N -1.564 107.282 108.800 0.077 0.000 2.716 103 G HA2 0.103 4.067 3.960 0.007 0.000 0.686 103 G HA3 0.103 4.067 3.960 0.007 0.000 0.686 103 G C -0.519 174.298 174.900 -0.140 0.000 1.337 103 G CA -0.331 44.571 45.100 -0.330 0.000 0.829 103 G HN 0.617 nan 8.290 nan 0.000 0.599 104 T N 2.477 116.961 114.554 -0.118 0.000 2.861 104 T HA 0.634 4.988 4.350 0.007 0.000 0.287 104 T C 0.510 175.244 174.700 0.058 0.000 1.003 104 T CA -0.523 61.593 62.100 0.027 0.000 0.977 104 T CB 2.207 71.147 68.868 0.120 0.000 0.996 104 T HN 0.762 nan 8.240 nan 0.000 0.448 105 K N 1.338 121.783 120.400 0.076 0.000 2.512 105 K HA 0.696 5.020 4.320 0.007 0.000 0.272 105 K C -0.739 175.973 176.600 0.186 0.000 1.033 105 K CA -0.632 55.730 56.287 0.126 0.000 1.096 105 K CB 1.030 33.589 32.500 0.100 0.000 1.498 105 K HN 0.854 nan 8.250 nan 0.000 0.629 106 E N -0.736 119.752 120.200 0.481 0.000 2.382 106 E HA 0.210 4.565 4.350 0.007 0.000 0.280 106 E C -1.630 175.225 176.600 0.426 0.000 1.161 106 E CA -0.622 56.059 56.400 0.469 0.000 0.905 106 E CB 0.054 29.993 29.700 0.399 0.000 1.268 106 E HN 0.350 nan 8.360 nan 0.000 0.426 107 I N 1.319 121.919 120.570 0.051 0.000 2.365 107 I HA 0.320 4.494 4.170 0.007 0.000 0.291 107 I C 0.205 176.313 176.117 -0.015 0.000 1.004 107 I CA -0.689 60.489 61.300 -0.202 0.000 1.311 107 I CB 1.160 38.826 38.000 -0.557 0.000 1.401 107 I HN 0.459 nan 8.210 nan 0.000 0.491 108 K N 6.964 127.377 120.400 0.022 0.000 2.270 108 K HA 0.396 4.720 4.320 0.007 0.000 0.276 108 K C -0.203 176.259 176.600 -0.230 0.000 1.023 108 K CA -0.262 56.042 56.287 0.027 0.000 0.955 108 K CB 0.685 33.243 32.500 0.097 0.000 0.975 108 K HN 0.688 nan 8.250 nan 0.000 0.471 109 R N 1.612 121.806 120.500 -0.510 0.000 2.781 109 R HA 0.605 4.949 4.340 0.007 0.000 0.268 109 R C -1.439 174.673 176.300 -0.314 0.000 1.047 109 R CA -0.938 54.868 56.100 -0.491 0.000 0.925 109 R CB 0.616 30.524 30.300 -0.654 0.000 1.246 109 R HN 0.553 nan 8.270 nan 0.000 0.456 110 A N 1.224 123.954 122.820 -0.150 0.000 2.407 110 A HA 0.262 4.586 4.320 0.007 0.000 0.248 110 A C -0.605 177.068 177.584 0.148 0.000 1.082 110 A CA -0.321 51.728 52.037 0.020 0.000 0.785 110 A CB 0.066 19.076 19.000 0.017 0.000 1.020 110 A HN 0.680 nan 8.150 nan 0.000 0.489 111 D N 0.396 120.949 120.400 0.255 0.000 2.423 111 D HA 0.437 5.081 4.640 0.007 0.000 0.238 111 D C 0.087 176.551 176.300 0.274 0.000 1.142 111 D CA 1.423 55.635 54.000 0.353 0.000 0.884 111 D CB 0.925 41.872 40.800 0.246 0.000 1.199 111 D HN 0.755 nan 8.370 nan 0.000 0.438 112 A N 0.873 123.898 122.820 0.343 0.000 2.437 112 A HA 0.652 4.976 4.320 0.007 0.000 0.293 112 A C -0.455 177.279 177.584 0.252 0.000 1.038 112 A CA -0.694 51.491 52.037 0.246 0.000 0.708 112 A CB 1.374 20.493 19.000 0.199 0.000 1.251 112 A HN 0.546 nan 8.150 nan 0.000 0.409 113 A N 3.966 126.886 122.820 0.166 0.000 2.425 113 A HA 0.667 4.991 4.320 0.007 0.000 0.249 113 A C -2.132 175.476 177.584 0.040 0.000 1.084 113 A CA -1.126 50.964 52.037 0.089 0.000 0.781 113 A CB -0.432 18.617 19.000 0.083 0.000 1.019 113 A HN 0.605 nan 8.150 nan 0.000 0.490 114 P HA 0.114 nan 4.420 nan 0.000 0.268 114 P C -0.352 176.973 177.300 0.041 0.000 1.205 114 P CA 0.206 63.321 63.100 0.026 0.000 0.771 114 P CB 0.423 32.016 31.700 -0.178 0.000 0.858 115 T N 2.598 117.204 114.554 0.088 0.000 2.728 115 T HA 0.292 4.646 4.350 0.007 0.000 0.296 115 T C 0.104 174.851 174.700 0.079 0.000 0.940 115 T CA -0.205 61.936 62.100 0.068 0.000 1.013 115 T CB 0.194 69.106 68.868 0.072 0.000 0.912 115 T HN 0.089 nan 8.240 nan 0.000 0.484 116 V N 3.853 123.791 119.914 0.041 0.000 2.459 116 V HA 0.590 4.714 4.120 0.007 0.000 0.295 116 V C -0.060 176.045 176.094 0.018 0.000 1.029 116 V CA -0.701 61.616 62.300 0.028 0.000 0.874 116 V CB 1.876 33.676 31.823 -0.038 0.000 0.985 116 V HN 0.919 nan 8.190 nan 0.000 0.438 117 S N 4.983 120.712 115.700 0.048 0.000 2.557 117 S HA 0.683 5.157 4.470 0.007 0.000 0.291 117 S C -0.649 173.819 174.600 -0.219 0.000 1.116 117 S CA -0.410 57.743 58.200 -0.079 0.000 0.992 117 S CB 1.992 65.220 63.200 0.046 0.000 1.028 117 S HN 0.664 nan 8.310 nan 0.000 0.484 118 I N 2.734 123.061 120.570 -0.404 0.000 2.493 118 I HA 0.649 4.823 4.170 0.007 0.000 0.298 118 I C -1.820 173.896 176.117 -0.668 0.000 0.998 118 I CA -1.023 60.097 61.300 -0.300 0.000 1.137 118 I CB 0.885 38.890 38.000 0.009 0.000 1.310 118 I HN 0.565 nan 8.210 nan 0.000 0.445 119 F N 6.964 126.921 119.950 0.012 0.000 2.562 119 F HA 0.500 5.031 4.527 0.007 0.000 0.319 119 F C -2.280 173.410 175.800 -0.184 0.000 1.154 119 F CA -2.121 55.812 58.000 -0.112 0.000 0.931 119 F CB 1.237 40.187 39.000 -0.083 0.000 1.198 119 F HN 0.253 nan 8.300 nan 0.000 0.444 120 P HA 0.206 nan 4.420 nan 0.000 0.273 120 P C -2.587 174.593 177.300 -0.200 0.000 1.250 120 P CA -1.297 61.547 63.100 -0.426 0.000 0.793 120 P CB -0.100 31.117 31.700 -0.805 0.000 1.011 121 P HA 0.016 nan 4.420 nan 0.000 0.266 121 P C -0.079 177.117 177.300 -0.173 0.000 1.195 121 P CA 0.274 63.209 63.100 -0.274 0.000 0.768 121 P CB -0.003 31.404 31.700 -0.489 0.000 0.838 122 S N 0.809 116.433 115.700 -0.127 0.000 2.585 122 S HA 0.071 4.545 4.470 0.007 0.000 0.273 122 S C 1.488 176.042 174.600 -0.076 0.000 1.339 122 S CA 0.080 58.229 58.200 -0.084 0.000 1.028 122 S CB 0.368 63.525 63.200 -0.072 0.000 0.906 122 S HN 0.517 nan 8.310 nan 0.000 0.528 123 S N 1.225 116.897 115.700 -0.047 0.000 2.400 123 S HA -0.216 4.258 4.470 0.007 0.000 0.232 123 S C 1.318 175.898 174.600 -0.033 0.000 1.025 123 S CA 1.318 59.500 58.200 -0.031 0.000 0.993 123 S CB -0.767 62.425 63.200 -0.015 0.000 0.808 123 S HN 0.792 nan 8.310 nan 0.000 0.478 124 E N 1.582 121.760 120.200 -0.038 0.000 2.038 124 E HA -0.193 4.162 4.350 0.007 0.000 0.195 124 E C 2.288 178.862 176.600 -0.043 0.000 1.000 124 E CA 1.668 58.046 56.400 -0.036 0.000 0.803 124 E CB -0.429 29.249 29.700 -0.036 0.000 0.750 124 E HN 0.762 nan 8.360 nan 0.000 0.448 125 Q N 0.215 119.979 119.800 -0.060 0.000 2.084 125 Q HA -0.153 4.192 4.340 0.007 0.000 0.202 125 Q C 2.194 178.154 176.000 -0.068 0.000 0.978 125 Q CA 1.107 56.867 55.803 -0.071 0.000 0.844 125 Q CB -0.103 28.576 28.738 -0.099 0.000 0.898 125 Q HN 0.294 nan 8.270 nan 0.000 0.426 126 L N 0.013 121.193 121.223 -0.072 0.000 2.042 126 L HA -0.222 4.123 4.340 0.007 0.000 0.210 126 L C 2.502 179.360 176.870 -0.020 0.000 1.076 126 L CA 1.579 56.390 54.840 -0.050 0.000 0.749 126 L CB -0.695 41.345 42.059 -0.032 0.000 0.893 126 L HN 0.287 nan 8.230 nan 0.000 0.432 127 T N -0.727 113.816 114.554 -0.018 0.000 2.737 127 T HA -0.197 4.157 4.350 0.007 0.000 0.269 127 T C 1.947 176.641 174.700 -0.011 0.000 1.040 127 T CA 1.787 63.881 62.100 -0.010 0.000 1.142 127 T CB -0.239 68.622 68.868 -0.012 0.000 0.861 127 T HN 0.563 nan 8.240 nan 0.000 0.456 128 S N 0.103 115.791 115.700 -0.019 0.000 2.607 128 S HA 0.308 4.782 4.470 0.007 0.000 0.224 128 S C 1.723 176.314 174.600 -0.016 0.000 0.969 128 S CA 0.718 58.908 58.200 -0.018 0.000 0.927 128 S CB -0.217 62.969 63.200 -0.024 0.000 0.772 128 S HN 0.761 nan 8.310 nan 0.000 0.533 129 G N -0.330 108.461 108.800 -0.014 0.000 2.141 129 G HA2 -0.038 3.927 3.960 0.007 0.000 0.231 129 G HA3 -0.038 3.927 3.960 0.007 0.000 0.231 129 G C 0.290 175.181 174.900 -0.016 0.000 0.984 129 G CA -0.208 44.888 45.100 -0.007 0.000 0.660 129 G HN 1.130 nan 8.290 nan 0.000 0.525 130 G N -1.136 107.641 108.800 -0.039 0.000 2.537 130 G HA2 0.923 4.887 3.960 0.007 0.000 0.323 130 G HA3 0.923 4.887 3.960 0.007 0.000 0.323 130 G C -0.381 174.451 174.900 -0.114 0.000 1.207 130 G CA -0.181 44.882 45.100 -0.061 0.000 0.976 130 G HN 1.719 nan 8.290 nan 0.000 0.487 131 A N 0.268 122.996 122.820 -0.154 0.000 2.611 131 A HA 0.661 4.985 4.320 0.007 0.000 0.282 131 A C -0.459 176.957 177.584 -0.280 0.000 1.114 131 A CA -0.402 51.453 52.037 -0.303 0.000 0.800 131 A CB 1.003 19.741 19.000 -0.437 0.000 1.325 131 A HN 0.708 nan 8.150 nan 0.000 0.411 132 S N 1.028 116.572 115.700 -0.260 0.000 2.437 132 S HA 0.575 5.049 4.470 0.007 0.000 0.305 132 S C -0.084 174.388 174.600 -0.215 0.000 1.109 132 S CA -0.461 57.607 58.200 -0.219 0.000 1.099 132 S CB 1.391 64.495 63.200 -0.160 0.000 1.004 132 S HN 0.672 nan 8.310 nan 0.000 0.475 133 V N 4.226 124.013 119.914 -0.213 0.000 2.370 133 V HA 0.451 4.576 4.120 0.007 0.000 0.279 133 V C -0.103 176.001 176.094 0.017 0.000 1.029 133 V CA -0.646 61.620 62.300 -0.057 0.000 0.870 133 V CB 1.280 33.104 31.823 0.001 0.000 0.984 133 V HN 0.627 nan 8.190 nan 0.000 0.451 134 V N 3.732 123.739 119.914 0.155 0.000 2.513 134 V HA 0.437 4.561 4.120 0.007 0.000 0.299 134 V C -0.145 176.088 176.094 0.231 0.000 1.035 134 V CA -0.384 61.983 62.300 0.113 0.000 0.889 134 V CB 1.858 33.606 31.823 -0.125 0.000 0.988 134 V HN 0.988 nan 8.190 nan 0.000 0.440 135 c N 4.970 123.658 118.600 0.146 0.000 2.408 135 c HA 0.672 5.246 4.570 0.007 0.000 0.321 135 c C -0.463 173.553 174.090 -0.123 0.000 1.245 135 c CA -0.782 55.544 56.329 -0.004 0.000 1.523 135 c CB 0.623 43.074 42.510 -0.099 0.000 2.178 135 c HN 0.682 nan 8.230 nan 0.000 0.488 136 F N 3.894 123.956 119.950 0.188 0.000 2.421 136 F HA 0.650 5.181 4.527 0.007 0.000 0.337 136 F C -0.008 175.843 175.800 0.086 0.000 1.105 136 F CA -0.884 57.202 58.000 0.143 0.000 1.049 136 F CB 0.993 40.109 39.000 0.193 0.000 1.139 136 F HN 0.221 nan 8.300 nan 0.000 0.479 137 L N 4.726 126.124 121.223 0.291 0.000 2.366 137 L HA 0.427 4.771 4.340 0.007 0.000 0.266 137 L C -0.713 176.373 176.870 0.360 0.000 1.010 137 L CA -0.351 54.609 54.840 0.200 0.000 0.879 137 L CB 0.552 42.632 42.059 0.034 0.000 1.228 137 L HN 0.411 nan 8.230 nan 0.000 0.439 138 N N 2.874 121.745 118.700 0.285 0.000 2.405 138 N HA 0.398 5.142 4.740 0.007 0.000 0.299 138 N C -0.161 175.465 175.510 0.193 0.000 1.075 138 N CA -0.588 52.595 53.050 0.222 0.000 0.884 138 N CB 1.514 40.066 38.487 0.108 0.000 1.194 138 N HN 0.421 nan 8.380 nan 0.000 0.491 139 N N 0.573 119.314 118.700 0.069 0.000 2.756 139 N HA -0.189 4.555 4.740 0.007 0.000 0.248 139 N C -0.920 174.645 175.510 0.092 0.000 1.062 139 N CA 0.548 53.602 53.050 0.007 0.000 0.696 139 N CB -1.377 37.122 38.487 0.020 0.000 0.946 139 N HN 0.468 nan 8.380 nan 0.000 0.548 140 F N -0.815 119.193 119.950 0.097 0.000 2.457 140 F HA 0.797 5.328 4.527 0.007 0.000 0.330 140 F C -0.131 175.858 175.800 0.314 0.000 1.069 140 F CA -1.163 56.877 58.000 0.067 0.000 1.009 140 F CB 0.904 39.770 39.000 -0.224 0.000 1.276 140 F HN 0.042 nan 8.300 nan 0.000 0.492 141 Y N 1.665 122.228 120.300 0.437 0.000 2.480 141 Y HA 0.445 4.999 4.550 0.007 0.000 0.329 141 Y C -2.945 173.247 175.900 0.485 0.000 1.127 141 Y CA -2.241 56.122 58.100 0.439 0.000 1.037 141 Y CB 2.247 40.858 38.460 0.252 0.000 1.320 141 Y HN 0.512 nan 8.280 nan 0.000 0.446 142 P HA 0.148 nan 4.420 nan 0.000 0.279 142 P C -0.300 176.993 177.300 -0.012 0.000 1.282 142 P CA -0.203 62.462 63.100 -0.726 0.000 0.788 142 P CB 0.977 32.271 31.700 -0.678 0.000 1.139 143 K N -0.834 119.383 120.400 -0.305 0.000 2.360 143 K HA -0.038 4.287 4.320 0.007 0.000 0.201 143 K C -0.053 176.613 176.600 0.110 0.000 1.046 143 K CA 0.956 57.041 56.287 -0.336 0.000 0.945 143 K CB -0.444 31.414 32.500 -1.070 0.000 0.750 143 K HN 0.266 nan 8.250 nan 0.000 0.464 144 D N 1.462 121.882 120.400 0.032 0.000 2.351 144 D HA 0.284 4.928 4.640 0.007 0.000 0.251 144 D C -0.339 176.028 176.300 0.111 0.000 1.137 144 D CA 0.219 54.242 54.000 0.039 0.000 0.879 144 D CB 1.383 42.154 40.800 -0.049 0.000 1.181 144 D HN 0.234 nan 8.370 nan 0.000 0.448 145 I N 1.432 122.060 120.570 0.098 0.000 2.842 145 I HA 0.180 4.355 4.170 0.007 0.000 0.296 145 I C -1.890 174.255 176.117 0.047 0.000 1.538 145 I CA -0.649 60.665 61.300 0.022 0.000 0.994 145 I CB 2.390 40.228 38.000 -0.269 0.000 1.372 145 I HN 0.242 nan 8.210 nan 0.000 0.478 146 N N 5.594 124.294 118.700 0.000 0.000 2.310 146 N HA 0.501 5.245 4.740 0.007 0.000 0.292 146 N C -2.339 173.150 175.510 -0.034 0.000 1.049 146 N CA -0.333 52.730 53.050 0.021 0.000 0.849 146 N CB 2.954 41.453 38.487 0.019 0.000 1.532 146 N HN 0.404 nan 8.380 nan 0.000 0.479 147 V N 3.001 122.899 119.914 -0.027 0.000 2.555 147 V HA 0.534 4.658 4.120 0.007 0.000 0.302 147 V C -0.917 175.134 176.094 -0.072 0.000 1.038 147 V CA -0.441 61.797 62.300 -0.103 0.000 0.887 147 V CB 1.423 33.157 31.823 -0.149 0.000 0.991 147 V HN 0.653 nan 8.190 nan 0.000 0.434 148 K N 5.313 125.624 120.400 -0.148 0.000 2.345 148 K HA 0.458 4.782 4.320 0.007 0.000 0.255 148 K C -1.724 174.757 176.600 -0.198 0.000 0.934 148 K CA -0.353 55.888 56.287 -0.077 0.000 0.801 148 K CB 2.057 34.528 32.500 -0.047 0.000 1.137 148 K HN 0.637 nan 8.250 nan 0.000 0.424 149 W N 2.456 123.746 121.300 -0.018 0.000 2.438 149 W HA 0.371 5.034 4.660 0.006 0.000 0.324 149 W C 0.047 176.541 176.519 -0.043 0.000 1.119 149 W CA -0.367 56.967 57.345 -0.018 0.000 1.221 149 W CB 1.139 30.598 29.460 -0.001 0.000 1.253 149 W HN 0.169 nan 8.180 nan 0.000 0.555 150 K N 3.701 124.212 120.400 0.184 0.000 2.371 150 K HA 0.633 4.957 4.320 0.007 0.000 0.251 150 K C -1.091 175.487 176.600 -0.037 0.000 0.934 150 K CA -0.937 55.377 56.287 0.045 0.000 0.798 150 K CB 2.325 34.809 32.500 -0.027 0.000 1.204 150 K HN 0.335 nan 8.250 nan 0.000 0.427 151 I N 2.243 122.713 120.570 -0.167 0.000 2.418 151 I HA 0.112 4.287 4.170 0.007 0.000 0.287 151 I C -0.605 175.309 176.117 -0.338 0.000 1.008 151 I CA -0.637 60.420 61.300 -0.404 0.000 1.104 151 I CB 1.746 39.439 38.000 -0.511 0.000 1.264 151 I HN 0.637 nan 8.210 nan 0.000 0.438 152 D N 5.395 125.597 120.400 -0.329 0.000 2.702 152 D HA -0.218 4.426 4.640 0.007 0.000 0.233 152 D C 1.221 177.448 176.300 -0.123 0.000 1.164 152 D CA 1.750 55.644 54.000 -0.177 0.000 0.638 152 D CB -0.906 39.842 40.800 -0.086 0.000 1.041 152 D HN 1.159 nan 8.370 nan 0.000 0.422 153 G N -1.158 107.569 108.800 -0.122 0.000 2.179 153 G HA2 -0.388 3.576 3.960 0.007 0.000 0.260 153 G HA3 -0.388 3.576 3.960 0.007 0.000 0.260 153 G C 0.253 175.111 174.900 -0.069 0.000 0.977 153 G CA 0.683 45.734 45.100 -0.081 0.000 0.641 153 G HN 0.473 nan 8.290 nan 0.000 0.533 154 K N 0.994 121.341 120.400 -0.088 0.000 2.213 154 K HA 0.541 4.865 4.320 0.007 0.000 0.270 154 K C 0.216 176.784 176.600 -0.053 0.000 1.002 154 K CA -0.551 55.694 56.287 -0.069 0.000 0.868 154 K CB 1.726 34.178 32.500 -0.079 0.000 1.093 154 K HN 0.371 nan 8.250 nan 0.000 0.454 155 E N 2.237 122.422 120.200 -0.024 0.000 2.452 155 E HA -0.039 4.315 4.350 0.007 0.000 0.261 155 E C -0.609 175.998 176.600 0.012 0.000 0.987 155 E CA 0.074 56.478 56.400 0.006 0.000 0.926 155 E CB 0.537 30.242 29.700 0.010 0.000 0.934 155 E HN 0.285 nan 8.360 nan 0.000 0.452 156 R N 2.971 123.503 120.500 0.053 0.000 2.514 156 R HA 0.157 4.502 4.340 0.007 0.000 0.296 156 R C -0.500 175.844 176.300 0.074 0.000 1.012 156 R CA -0.160 55.963 56.100 0.039 0.000 0.897 156 R CB 1.078 31.384 30.300 0.009 0.000 1.184 156 R HN 0.570 nan 8.270 nan 0.000 0.440 157 Q N 1.389 121.214 119.800 0.042 0.000 2.423 157 Q HA 0.186 4.530 4.340 0.007 0.000 0.231 157 Q C -0.209 175.803 176.000 0.020 0.000 0.894 157 Q CA 0.305 56.138 55.803 0.050 0.000 0.938 157 Q CB 0.293 29.058 28.738 0.046 0.000 1.079 157 Q HN 0.654 nan 8.270 nan 0.000 0.552 158 N N -0.015 118.684 118.700 -0.000 0.000 2.497 158 N HA 0.281 5.025 4.740 0.007 0.000 0.271 158 N C 0.537 176.019 175.510 -0.046 0.000 1.142 158 N CA 1.138 54.180 53.050 -0.013 0.000 0.965 158 N CB 1.015 39.498 38.487 -0.007 0.000 1.077 158 N HN 0.237 nan 8.380 nan 0.000 0.462 159 G N 0.769 109.540 108.800 -0.049 0.000 2.157 159 G HA2 -0.202 3.762 3.960 0.007 0.000 0.239 159 G HA3 -0.202 3.762 3.960 0.007 0.000 0.239 159 G C -0.486 174.338 174.900 -0.127 0.000 0.982 159 G CA 0.181 45.231 45.100 -0.082 0.000 0.650 159 G HN 0.660 nan 8.290 nan 0.000 0.527 160 V N 1.230 121.085 119.914 -0.097 0.000 2.407 160 V HA 0.710 4.834 4.120 0.007 0.000 0.278 160 V C 0.365 176.444 176.094 -0.025 0.000 1.037 160 V CA -0.441 61.798 62.300 -0.100 0.000 0.900 160 V CB 1.701 33.511 31.823 -0.021 0.000 0.983 160 V HN 0.498 nan 8.190 nan 0.000 0.459 161 L N 5.955 127.158 121.223 -0.032 0.000 2.372 161 L HA 0.656 5.000 4.340 0.007 0.000 0.274 161 L C -0.682 176.174 176.870 -0.022 0.000 0.988 161 L CA -0.268 54.569 54.840 -0.005 0.000 0.833 161 L CB 1.446 43.496 42.059 -0.015 0.000 1.236 161 L HN 0.534 nan 8.230 nan 0.000 0.410 162 N N 2.773 121.447 118.700 -0.043 0.000 2.405 162 N HA 0.511 5.256 4.740 0.007 0.000 0.299 162 N C -1.323 174.029 175.510 -0.264 0.000 1.075 162 N CA -0.375 52.516 53.050 -0.266 0.000 0.884 162 N CB 2.164 40.349 38.487 -0.503 0.000 1.194 162 N HN 0.540 nan 8.380 nan 0.000 0.491 163 S N 1.025 116.514 115.700 -0.353 0.000 2.549 163 S HA 0.706 5.180 4.470 0.007 0.000 0.280 163 S C -1.812 172.755 174.600 -0.054 0.000 1.109 163 S CA -0.694 57.493 58.200 -0.022 0.000 0.905 163 S CB 0.918 64.176 63.200 0.098 0.000 1.081 163 S HN 0.429 nan 8.310 nan 0.000 0.477 164 W N 2.587 123.975 121.300 0.146 0.000 2.998 164 W HA 0.317 4.982 4.660 0.008 0.000 0.335 164 W C 0.029 176.632 176.519 0.140 0.000 1.110 164 W CA -0.871 56.575 57.345 0.168 0.000 1.230 164 W CB 1.664 31.225 29.460 0.168 0.000 1.405 164 W HN 0.785 nan 8.180 nan 0.000 0.493 165 T N -1.155 113.611 114.554 0.353 0.000 2.849 165 T HA 0.228 4.582 4.350 0.007 0.000 0.284 165 T C -0.057 174.791 174.700 0.247 0.000 1.004 165 T CA -0.511 61.723 62.100 0.224 0.000 1.021 165 T CB 1.400 70.339 68.868 0.118 0.000 1.013 165 T HN 0.113 nan 8.240 nan 0.000 0.527 166 D N 0.578 121.073 120.400 0.158 0.000 2.371 166 D HA 0.162 4.806 4.640 0.007 0.000 0.242 166 D C 0.375 176.671 176.300 -0.007 0.000 1.218 166 D CA -0.303 53.784 54.000 0.145 0.000 0.945 166 D CB 0.282 41.138 40.800 0.092 0.000 1.137 166 D HN 0.724 nan 8.370 nan 0.000 0.464 167 Q N 0.850 120.574 119.800 -0.127 0.000 2.304 167 Q HA -0.097 4.247 4.340 0.007 0.000 0.315 167 Q C -0.294 175.518 176.000 -0.312 0.000 1.075 167 Q CA 0.261 55.728 55.803 -0.561 0.000 0.988 167 Q CB 0.454 28.942 28.738 -0.418 0.000 1.146 167 Q HN 0.293 nan 8.270 nan 0.000 0.383 168 D N 1.748 121.941 120.400 -0.345 0.000 2.424 168 D HA -0.035 4.609 4.640 0.007 0.000 0.244 168 D C 0.497 176.694 176.300 -0.171 0.000 1.134 168 D CA 0.399 54.276 54.000 -0.204 0.000 0.881 168 D CB 1.049 41.737 40.800 -0.186 0.000 1.191 168 D HN 0.721 nan 8.370 nan 0.000 0.445 169 S N 3.621 119.251 115.700 -0.117 0.000 2.402 169 S HA -0.163 4.311 4.470 0.007 0.000 0.229 169 S C 1.672 176.211 174.600 -0.102 0.000 1.021 169 S CA 0.734 58.875 58.200 -0.098 0.000 0.974 169 S CB 0.222 63.385 63.200 -0.061 0.000 0.800 169 S HN 0.544 nan 8.310 nan 0.000 0.484 170 K N 1.930 122.272 120.400 -0.097 0.000 2.029 170 K HA -0.070 4.255 4.320 0.007 0.000 0.205 170 K C 1.504 178.041 176.600 -0.105 0.000 1.042 170 K CA 1.559 57.794 56.287 -0.088 0.000 0.949 170 K CB -0.059 32.398 32.500 -0.071 0.000 0.740 170 K HN 0.435 nan 8.250 nan 0.000 0.442 171 D N -1.438 118.890 120.400 -0.119 0.000 2.407 171 D HA 0.072 4.716 4.640 0.007 0.000 0.208 171 D C -0.192 176.002 176.300 -0.176 0.000 1.083 171 D CA 0.253 54.176 54.000 -0.127 0.000 0.844 171 D CB 0.608 41.350 40.800 -0.097 0.000 0.967 171 D HN 0.110 nan 8.370 nan 0.000 0.506 172 S N -0.887 114.684 115.700 -0.215 0.000 3.482 172 S HA -0.165 4.309 4.470 0.007 0.000 0.294 172 S C 0.558 174.973 174.600 -0.308 0.000 1.244 172 S CA 0.952 58.982 58.200 -0.282 0.000 0.911 172 S CB -2.606 60.415 63.200 -0.298 0.000 1.070 172 S HN 0.850 nan 8.310 nan 0.000 0.614 173 T N -1.380 113.010 114.554 -0.273 0.000 2.880 173 T HA 0.762 5.116 4.350 0.007 0.000 0.279 173 T C -0.259 174.140 174.700 -0.502 0.000 0.990 173 T CA -0.570 61.405 62.100 -0.209 0.000 0.938 173 T CB 0.904 69.711 68.868 -0.102 0.000 1.206 173 T HN 0.191 nan 8.240 nan 0.000 0.573 174 Y N -0.942 119.136 120.300 -0.370 0.000 2.562 174 Y HA 0.649 5.204 4.550 0.007 0.000 0.343 174 Y C 0.349 175.760 175.900 -0.814 0.000 1.025 174 Y CA -0.877 56.892 58.100 -0.551 0.000 1.082 174 Y CB 2.677 40.765 38.460 -0.620 0.000 1.264 174 Y HN 0.763 nan 8.280 nan 0.000 0.478 175 S N 2.472 118.062 115.700 -0.184 0.000 2.599 175 S HA 0.717 5.191 4.470 0.007 0.000 0.287 175 S C -1.304 173.481 174.600 0.308 0.000 1.105 175 S CA -0.921 57.317 58.200 0.064 0.000 0.899 175 S CB 2.057 65.294 63.200 0.062 0.000 1.100 175 S HN 0.655 nan 8.310 nan 0.000 0.482 176 M N 1.909 121.740 119.600 0.384 0.000 2.433 176 M HA 0.575 5.060 4.480 0.007 0.000 0.290 176 M C -1.546 174.842 176.300 0.147 0.000 1.173 176 M CA -0.323 55.068 55.300 0.152 0.000 0.905 176 M CB 2.110 34.750 32.600 0.067 0.000 1.692 176 M HN 0.646 nan 8.290 nan 0.000 0.462 177 S N 2.035 117.754 115.700 0.031 0.000 2.502 177 S HA 0.700 5.174 4.470 0.007 0.000 0.304 177 S C -1.425 173.134 174.600 -0.069 0.000 1.097 177 S CA -0.433 57.822 58.200 0.092 0.000 1.045 177 S CB 1.670 65.010 63.200 0.234 0.000 1.019 177 S HN 0.715 nan 8.310 nan 0.000 0.481 178 S N 3.259 118.949 115.700 -0.017 0.000 2.594 178 S HA 0.682 5.156 4.470 0.007 0.000 0.296 178 S C -1.131 173.588 174.600 0.199 0.000 1.124 178 S CA -0.383 57.876 58.200 0.097 0.000 1.011 178 S CB 1.268 64.587 63.200 0.198 0.000 1.016 178 S HN 0.718 nan 8.310 nan 0.000 0.485 179 T N 5.158 119.747 114.554 0.058 0.000 2.809 179 T HA 0.445 4.799 4.350 0.007 0.000 0.284 179 T C -1.017 173.518 174.700 -0.276 0.000 0.992 179 T CA -0.407 61.643 62.100 -0.083 0.000 0.957 179 T CB 1.058 69.870 68.868 -0.094 0.000 0.942 179 T HN 0.561 nan 8.240 nan 0.000 0.439 180 L N 4.117 124.986 121.223 -0.591 0.000 2.262 180 L HA 0.588 4.932 4.340 0.007 0.000 0.288 180 L C -0.279 176.346 176.870 -0.408 0.000 1.035 180 L CA 0.219 54.613 54.840 -0.743 0.000 0.820 180 L CB 0.860 42.034 42.059 -1.475 0.000 1.204 180 L HN 0.539 nan 8.230 nan 0.000 0.424 181 T N 6.674 121.072 114.554 -0.260 0.000 2.771 181 T HA 0.695 5.049 4.350 0.007 0.000 0.281 181 T C -0.268 174.363 174.700 -0.115 0.000 0.982 181 T CA -0.308 61.690 62.100 -0.170 0.000 0.978 181 T CB 0.792 69.585 68.868 -0.124 0.000 0.930 181 T HN 0.501 nan 8.240 nan 0.000 0.447 182 L N 1.540 122.716 121.223 -0.078 0.000 2.277 182 L HA 0.679 5.024 4.340 0.007 0.000 0.254 182 L C 0.752 177.624 176.870 0.003 0.000 1.044 182 L CA -1.512 53.324 54.840 -0.006 0.000 0.842 182 L CB 1.494 43.602 42.059 0.081 0.000 1.422 182 L HN 0.573 nan 8.230 nan 0.000 0.422 183 T N -3.160 111.416 114.554 0.037 0.000 2.898 183 T HA 0.106 4.460 4.350 0.007 0.000 0.301 183 T C 0.854 175.604 174.700 0.082 0.000 1.049 183 T CA -0.482 61.642 62.100 0.039 0.000 1.095 183 T CB 1.442 70.336 68.868 0.043 0.000 0.976 183 T HN 0.765 nan 8.240 nan 0.000 0.539 184 K N 1.052 121.488 120.400 0.061 0.000 2.059 184 K HA -0.264 4.060 4.320 0.007 0.000 0.212 184 K C 1.492 178.188 176.600 0.159 0.000 1.050 184 K CA 2.378 58.730 56.287 0.109 0.000 0.927 184 K CB -0.430 32.107 32.500 0.062 0.000 0.714 184 K HN 0.720 nan 8.250 nan 0.000 0.447 185 D N 0.100 120.561 120.400 0.102 0.000 2.117 185 D HA -0.150 4.494 4.640 0.007 0.000 0.197 185 D C 1.825 178.184 176.300 0.098 0.000 0.987 185 D CA 1.182 55.232 54.000 0.083 0.000 0.829 185 D CB 0.073 40.904 40.800 0.051 0.000 0.961 185 D HN 0.350 nan 8.370 nan 0.000 0.460 186 E N -0.996 119.281 120.200 0.129 0.000 2.107 186 E HA -0.188 4.166 4.350 0.007 0.000 0.191 186 E C 1.815 178.578 176.600 0.271 0.000 0.982 186 E CA 0.388 56.891 56.400 0.172 0.000 0.809 186 E CB -0.059 29.740 29.700 0.165 0.000 0.756 186 E HN 0.382 nan 8.360 nan 0.000 0.459 187 Y N 1.836 122.231 120.300 0.158 0.000 2.207 187 Y HA -0.180 4.374 4.550 0.007 0.000 0.287 187 Y C 1.767 177.794 175.900 0.212 0.000 1.156 187 Y CA 1.606 59.828 58.100 0.203 0.000 1.182 187 Y CB 0.135 38.631 38.460 0.060 0.000 0.979 187 Y HN -0.007 nan 8.280 nan 0.000 0.521 188 E N 0.229 120.452 120.200 0.038 0.000 2.511 188 E HA -0.044 4.311 4.350 0.007 0.000 0.196 188 E C 1.648 178.193 176.600 -0.091 0.000 1.066 188 E CA 0.480 56.843 56.400 -0.061 0.000 0.871 188 E CB -0.095 29.626 29.700 0.035 0.000 0.863 188 E HN 0.604 nan 8.360 nan 0.000 0.520 189 R N -0.015 120.422 120.500 -0.106 0.000 2.312 189 R HA 0.113 4.458 4.340 0.007 0.000 0.205 189 R C 0.428 176.407 176.300 -0.535 0.000 0.904 189 R CA 0.282 56.215 56.100 -0.279 0.000 1.052 189 R CB 0.506 30.623 30.300 -0.305 0.000 1.014 189 R HN 0.166 nan 8.270 nan 0.000 0.503 190 H N -1.386 117.638 119.070 -0.078 0.000 2.894 190 H HA 0.185 4.746 4.556 0.007 0.000 0.368 190 H C -0.030 175.220 175.328 -0.129 0.000 1.181 190 H CA -0.639 55.328 56.048 -0.136 0.000 1.146 190 H CB 2.069 31.694 29.762 -0.229 0.000 1.839 190 H HN -0.063 nan 8.280 nan 0.000 0.557 191 N N 0.124 118.796 118.700 -0.046 0.000 2.606 191 N HA -0.074 4.671 4.740 0.007 0.000 0.208 191 N C 0.036 175.505 175.510 -0.068 0.000 1.046 191 N CA 0.233 53.264 53.050 -0.031 0.000 0.891 191 N CB 0.703 39.168 38.487 -0.037 0.000 1.344 191 N HN 0.377 nan 8.380 nan 0.000 0.437 192 S N -0.045 115.508 115.700 -0.245 0.000 2.437 192 S HA 0.398 4.872 4.470 0.007 0.000 0.305 192 S C -1.476 172.818 174.600 -0.511 0.000 1.109 192 S CA -0.623 57.420 58.200 -0.262 0.000 1.099 192 S CB 0.426 63.525 63.200 -0.168 0.000 1.004 192 S HN 0.218 nan 8.310 nan 0.000 0.475 193 Y N 2.120 122.171 120.300 -0.415 0.000 2.376 193 Y HA 0.533 5.087 4.550 0.007 0.000 0.340 193 Y C 0.415 176.218 175.900 -0.162 0.000 0.965 193 Y CA -0.711 57.217 58.100 -0.286 0.000 1.078 193 Y CB 2.704 40.909 38.460 -0.426 0.000 1.193 193 Y HN 0.598 nan 8.280 nan 0.000 0.452 194 T N 2.783 117.405 114.554 0.114 0.000 2.921 194 T HA 0.427 4.781 4.350 0.007 0.000 0.297 194 T C -1.092 173.484 174.700 -0.207 0.000 1.013 194 T CA -0.724 61.361 62.100 -0.027 0.000 0.990 194 T CB 0.480 69.307 68.868 -0.068 0.000 1.023 194 T HN 0.787 nan 8.240 nan 0.000 0.447 195 c N 2.382 120.695 118.600 -0.478 0.000 2.382 195 c HA 0.858 5.433 4.570 0.007 0.000 0.327 195 c C -0.436 173.385 174.090 -0.449 0.000 1.250 195 c CA -0.792 55.030 56.329 -0.845 0.000 1.707 195 c CB 0.439 42.149 42.510 -1.333 0.000 2.272 195 c HN 0.905 nan 8.230 nan 0.000 0.506 196 E N 1.856 121.823 120.200 -0.387 0.000 2.244 196 E HA 0.576 4.930 4.350 0.007 0.000 0.260 196 E C -0.758 175.723 176.600 -0.199 0.000 0.884 196 E CA -0.303 55.962 56.400 -0.225 0.000 0.777 196 E CB 2.102 31.708 29.700 -0.158 0.000 1.197 196 E HN 0.972 nan 8.360 nan 0.000 0.416 197 A N 2.759 125.480 122.820 -0.165 0.000 2.276 197 A HA 0.506 4.830 4.320 0.007 0.000 0.316 197 A C -0.148 177.382 177.584 -0.089 0.000 1.229 197 A CA -0.435 51.514 52.037 -0.147 0.000 0.851 197 A CB 0.945 19.837 19.000 -0.180 0.000 1.165 197 A HN 0.446 nan 8.150 nan 0.000 0.513 198 T N 3.363 117.877 114.554 -0.066 0.000 2.767 198 T HA 0.538 4.892 4.350 0.007 0.000 0.284 198 T C -0.600 174.110 174.700 0.018 0.000 0.973 198 T CA 0.071 62.156 62.100 -0.026 0.000 0.996 198 T CB 0.112 68.962 68.868 -0.030 0.000 0.927 198 T HN 0.711 nan 8.240 nan 0.000 0.456 199 H N 1.690 120.704 119.070 -0.092 0.000 3.079 199 H HA 0.238 4.799 4.556 0.007 0.000 0.356 199 H C 0.599 175.901 175.328 -0.043 0.000 1.221 199 H CA -0.616 55.377 56.048 -0.092 0.000 1.185 199 H CB 1.843 31.526 29.762 -0.132 0.000 1.882 199 H HN 0.609 nan 8.280 nan 0.000 0.543 200 K N 1.141 121.196 120.400 -0.575 0.000 2.211 200 K HA -0.123 4.201 4.320 0.007 0.000 0.204 200 K C 1.268 177.805 176.600 -0.106 0.000 1.047 200 K CA 2.175 58.283 56.287 -0.298 0.000 0.935 200 K CB -0.015 32.273 32.500 -0.354 0.000 0.728 200 K HN 0.601 nan 8.250 nan 0.000 0.452 201 T N -2.227 112.339 114.554 0.019 0.000 3.051 201 T HA -0.012 4.342 4.350 0.007 0.000 0.269 201 T C 0.767 175.520 174.700 0.088 0.000 1.127 201 T CA 0.401 62.578 62.100 0.129 0.000 1.107 201 T CB 0.072 69.101 68.868 0.268 0.000 0.898 201 T HN 0.080 nan 8.240 nan 0.000 0.517 202 S N -0.761 114.978 115.700 0.065 0.000 2.575 202 S HA 0.445 4.919 4.470 0.007 0.000 0.278 202 S C 0.869 175.478 174.600 0.014 0.000 1.139 202 S CA -0.602 57.621 58.200 0.039 0.000 0.954 202 S CB 1.733 64.958 63.200 0.041 0.000 1.054 202 S HN 0.202 nan 8.310 nan 0.000 0.483 203 T N 2.627 117.185 114.554 0.007 0.000 2.737 203 T HA -0.015 4.339 4.350 0.007 0.000 0.265 203 T C 1.114 175.810 174.700 -0.006 0.000 1.038 203 T CA 1.501 63.600 62.100 -0.002 0.000 1.144 203 T CB -0.338 68.529 68.868 -0.001 0.000 0.866 203 T HN 0.829 nan 8.240 nan 0.000 0.434 204 S N 1.848 117.546 115.700 -0.005 0.000 2.632 204 S HA 0.422 4.896 4.470 0.007 0.000 0.271 204 S C -2.926 171.666 174.600 -0.014 0.000 1.260 204 S CA -1.605 56.589 58.200 -0.011 0.000 1.010 204 S CB 0.799 63.992 63.200 -0.011 0.000 0.965 204 S HN -0.028 nan 8.310 nan 0.000 0.534 205 P HA 0.280 nan 4.420 nan 0.000 0.269 205 P C -0.926 176.349 177.300 -0.040 0.000 1.209 205 P CA -0.220 62.857 63.100 -0.038 0.000 0.776 205 P CB 0.140 31.809 31.700 -0.052 0.000 0.876 206 I N 2.886 123.426 120.570 -0.049 0.000 2.301 206 I HA 0.231 4.405 4.170 0.007 0.000 0.292 206 I C 0.387 176.455 176.117 -0.082 0.000 1.046 206 I CA -0.379 60.889 61.300 -0.053 0.000 1.282 206 I CB 0.710 38.680 38.000 -0.049 0.000 1.409 206 I HN 0.088 nan 8.210 nan 0.000 0.484 207 V N 5.149 125.018 119.914 -0.075 0.000 2.680 207 V HA 0.693 4.817 4.120 0.007 0.000 0.309 207 V C -0.695 175.352 176.094 -0.079 0.000 1.052 207 V CA -0.579 61.663 62.300 -0.096 0.000 0.908 207 V CB 1.967 33.737 31.823 -0.087 0.000 1.001 207 V HN 0.508 nan 8.190 nan 0.000 0.431 208 K N 2.681 123.022 120.400 -0.098 0.000 2.340 208 K HA 0.827 5.151 4.320 0.007 0.000 0.244 208 K C -0.678 175.905 176.600 -0.029 0.000 0.973 208 K CA -0.420 55.832 56.287 -0.057 0.000 0.828 208 K CB 1.933 34.394 32.500 -0.065 0.000 1.226 208 K HN 1.015 nan 8.250 nan 0.000 0.437 209 S N 0.959 116.682 115.700 0.039 0.000 2.588 209 S HA 0.812 5.287 4.470 0.007 0.000 0.269 209 S C -1.895 172.829 174.600 0.205 0.000 1.157 209 S CA -0.806 57.437 58.200 0.072 0.000 0.824 209 S CB 0.716 63.918 63.200 0.003 0.000 1.126 209 S HN 0.482 nan 8.310 nan 0.000 0.464 210 F N 0.509 120.517 119.950 0.096 0.000 2.665 210 F HA 0.643 5.174 4.527 0.007 0.000 0.308 210 F C -1.426 174.465 175.800 0.152 0.000 1.112 210 F CA -0.946 57.113 58.000 0.099 0.000 0.972 210 F CB 0.790 39.841 39.000 0.085 0.000 1.295 210 F HN 0.557 nan 8.300 nan 0.000 0.440 211 N N 2.634 121.464 118.700 0.216 0.000 2.426 211 N HA 0.315 5.060 4.740 0.007 0.000 0.275 211 N C 0.666 176.372 175.510 0.326 0.000 1.019 211 N CA -0.942 52.193 53.050 0.142 0.000 0.941 211 N CB 1.899 40.444 38.487 0.096 0.000 1.123 211 N HN 0.729 nan 8.380 nan 0.000 0.486 212 R N 2.292 122.961 120.500 0.283 0.000 2.127 212 R HA -0.171 4.173 4.340 0.007 0.000 0.238 212 R C 0.222 176.632 176.300 0.184 0.000 1.134 212 R CA 1.678 57.965 56.100 0.312 0.000 0.975 212 R CB -0.146 30.215 30.300 0.103 0.000 0.865 212 R HN 0.788 nan 8.270 nan 0.000 0.447 213 N N 0.000 118.773 118.700 0.122 0.000 1.763 213 N HA 0.000 4.744 4.740 0.007 0.000 0.220 213 N CA 0.000 nan 53.050 nan 0.000 0.885 213 N CB 0.000 nan 38.487 nan 0.000 1.341 213 N HN 0.000 nan 8.380 nan 0.000 0.667