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 1v7n_1_N DATA FIRST_RESID 1 DATA SEQUENCE QVVLTQSPGI MSASPGEKVT ITcSASSSVS YMYWFQQKPG TSPKLWIYST DATA SEQUENCE SNLASGVPAR FRGSGSGTSY SLTISRMEAE DAATYYcQQR SGYPRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 0.000 175.988 176.000 -0.020 0.000 1.003 1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 V N 0.036 119.928 119.914 -0.037 0.000 2.461 2 V HA 0.546 4.667 4.120 0.000 0.000 0.275 2 V C 0.674 176.746 176.094 -0.037 0.000 1.047 2 V CA -0.719 61.556 62.300 -0.041 0.000 0.955 2 V CB 1.273 33.057 31.823 -0.065 0.000 0.988 2 V HN 0.061 nan 8.190 nan 0.000 0.471 3 V N 6.431 126.333 119.914 -0.020 0.000 2.364 3 V HA 0.330 4.450 4.120 0.000 0.000 0.272 3 V C 0.219 176.307 176.094 -0.010 0.000 1.036 3 V CA -0.384 61.910 62.300 -0.009 0.000 0.880 3 V CB 1.022 32.848 31.823 0.005 0.000 0.991 3 V HN 0.720 nan 8.190 nan 0.000 0.460 4 L N 4.944 126.158 121.223 -0.015 0.000 2.290 4 L HA 0.477 4.817 4.340 0.000 0.000 0.284 4 L C 0.213 177.098 176.870 0.026 0.000 1.078 4 L CA 0.165 54.993 54.840 -0.020 0.000 0.815 4 L CB 1.308 43.336 42.059 -0.051 0.000 1.162 4 L HN 0.631 nan 8.230 nan 0.000 0.435 5 T N 3.119 117.697 114.554 0.039 0.000 2.847 5 T HA 0.268 4.618 4.350 0.000 0.000 0.291 5 T C -0.394 174.358 174.700 0.086 0.000 0.998 5 T CA -0.577 61.560 62.100 0.062 0.000 0.967 5 T CB 1.474 70.374 68.868 0.052 0.000 0.954 5 T HN 0.462 nan 8.240 nan 0.000 0.441 6 Q N 1.715 121.579 119.800 0.108 0.000 2.274 6 Q HA 0.265 4.605 4.340 0.000 0.000 0.256 6 Q C 1.410 177.489 176.000 0.132 0.000 0.927 6 Q CA -0.373 55.517 55.803 0.145 0.000 0.939 6 Q CB 1.480 30.325 28.738 0.177 0.000 1.201 6 Q HN 0.846 nan 8.270 nan 0.000 0.426 7 S N 4.140 119.927 115.700 0.144 0.000 2.369 7 S HA -0.090 4.380 4.470 0.000 0.000 0.225 7 S C -1.406 173.249 174.600 0.091 0.000 1.043 7 S CA 0.896 59.163 58.200 0.112 0.000 1.074 7 S CB -0.732 62.536 63.200 0.113 0.000 0.962 7 S HN 0.542 nan 8.310 nan 0.000 0.433 8 P HA 0.517 nan 4.420 nan 0.000 0.304 8 P C 0.539 177.883 177.300 0.073 0.000 1.366 8 P CA -0.428 62.718 63.100 0.076 0.000 0.859 8 P CB 1.334 33.080 31.700 0.076 0.000 0.961 9 G N 3.486 112.319 108.800 0.055 0.000 2.394 9 G HA2 0.044 4.004 3.960 0.000 0.000 0.214 9 G HA3 0.044 4.004 3.960 0.000 0.000 0.214 9 G C 0.337 175.255 174.900 0.029 0.000 1.176 9 G CA 0.347 45.474 45.100 0.044 0.000 0.786 9 G HN 0.508 nan 8.290 nan 0.000 0.533 10 I N 0.361 120.947 120.570 0.026 0.000 2.533 10 I HA 0.550 4.720 4.170 0.000 0.000 0.290 10 I C -0.544 175.591 176.117 0.031 0.000 1.056 10 I CA -0.723 60.590 61.300 0.020 0.000 1.057 10 I CB 1.480 39.482 38.000 0.004 0.000 1.240 10 I HN 0.267 nan 8.210 nan 0.000 0.423 11 M N 3.601 123.225 119.600 0.041 0.000 2.470 11 M HA 0.699 5.180 4.480 0.000 0.000 0.285 11 M C -1.192 175.144 176.300 0.060 0.000 1.213 11 M CA -0.464 54.865 55.300 0.048 0.000 0.901 11 M CB 2.682 35.313 32.600 0.052 0.000 1.718 11 M HN 0.554 nan 8.290 nan 0.000 0.469 12 S N 2.019 117.759 115.700 0.066 0.000 2.500 12 S HA 0.991 5.461 4.470 0.000 0.000 0.301 12 S C -0.873 173.770 174.600 0.070 0.000 1.092 12 S CA -0.111 58.140 58.200 0.085 0.000 1.030 12 S CB 1.872 65.143 63.200 0.118 0.000 1.031 12 S HN 1.273 nan 8.310 nan 0.000 0.483 13 A N 2.521 125.379 122.820 0.063 0.000 2.435 13 A HA 0.890 5.210 4.320 0.000 0.000 0.296 13 A C -0.133 177.474 177.584 0.039 0.000 1.147 13 A CA -0.896 51.168 52.037 0.045 0.000 0.775 13 A CB 1.362 20.381 19.000 0.032 0.000 1.340 13 A HN 0.989 nan 8.150 nan 0.000 0.427 14 S N 1.007 116.721 115.700 0.024 0.000 2.646 14 S HA 0.621 5.091 4.470 0.000 0.000 0.276 14 S C -2.720 171.874 174.600 -0.010 0.000 1.222 14 S CA -1.228 56.977 58.200 0.008 0.000 1.014 14 S CB 0.591 63.796 63.200 0.008 0.000 0.991 14 S HN 0.527 nan 8.310 nan 0.000 0.533 15 P HA 0.230 nan 4.420 nan 0.000 0.265 15 P C 1.111 178.393 177.300 -0.030 0.000 1.193 15 P CA 1.042 64.122 63.100 -0.032 0.000 0.765 15 P CB 0.170 31.846 31.700 -0.040 0.000 0.823 16 G N 2.068 110.846 108.800 -0.037 0.000 2.498 16 G HA2 -0.299 3.661 3.960 0.000 0.000 0.229 16 G HA3 -0.299 3.661 3.960 0.000 0.000 0.229 16 G C 0.388 175.266 174.900 -0.037 0.000 1.156 16 G CA 0.388 45.466 45.100 -0.037 0.000 0.680 16 G HN 0.743 nan 8.290 nan 0.000 0.512 17 E N 1.490 121.673 120.200 -0.028 0.000 2.459 17 E HA 0.301 4.652 4.350 0.000 0.000 0.264 17 E C 0.170 176.748 176.600 -0.037 0.000 1.055 17 E CA 0.325 56.710 56.400 -0.025 0.000 0.957 17 E CB 0.315 30.009 29.700 -0.011 0.000 0.952 17 E HN 0.428 nan 8.360 nan 0.000 0.448 18 K N 3.282 123.660 120.400 -0.035 0.000 2.264 18 K HA 0.212 4.532 4.320 0.000 0.000 0.277 18 K C -1.304 175.273 176.600 -0.039 0.000 1.067 18 K CA -0.682 55.576 56.287 -0.048 0.000 0.900 18 K CB 0.903 33.379 32.500 -0.041 0.000 1.124 18 K HN 0.375 nan 8.250 nan 0.000 0.469 19 V N 3.289 123.172 119.914 -0.051 0.000 2.530 19 V HA 0.193 4.313 4.120 0.000 0.000 0.282 19 V C 0.337 176.406 176.094 -0.041 0.000 1.048 19 V CA -0.471 61.811 62.300 -0.030 0.000 0.997 19 V CB 1.283 33.097 31.823 -0.014 0.000 0.987 19 V HN 0.808 nan 8.190 nan 0.000 0.477 20 T N 6.283 120.825 114.554 -0.020 0.000 2.847 20 T HA 0.652 5.002 4.350 0.000 0.000 0.291 20 T C -0.857 173.843 174.700 0.001 0.000 0.998 20 T CA -0.325 61.760 62.100 -0.025 0.000 0.967 20 T CB 0.236 69.092 68.868 -0.020 0.000 0.954 20 T HN 0.440 nan 8.240 nan 0.000 0.441 21 I N 4.431 124.985 120.570 -0.028 0.000 2.404 21 I HA 0.388 4.558 4.170 0.000 0.000 0.293 21 I C 0.490 176.704 176.117 0.161 0.000 0.992 21 I CA -0.659 60.672 61.300 0.052 0.000 1.149 21 I CB 2.278 40.307 38.000 0.048 0.000 1.315 21 I HN 0.536 nan 8.210 nan 0.000 0.446 22 T N 4.285 118.983 114.554 0.241 0.000 2.902 22 T HA 0.378 4.728 4.350 0.000 0.000 0.283 22 T C -0.934 173.992 174.700 0.377 0.000 1.009 22 T CA -0.445 61.828 62.100 0.287 0.000 1.051 22 T CB 1.501 70.472 68.868 0.172 0.000 0.999 22 T HN 0.649 nan 8.240 nan 0.000 0.474 23 c N 2.399 121.214 118.600 0.358 0.000 2.516 23 c HA 0.749 5.319 4.570 0.000 0.000 0.338 23 c C -0.457 173.732 174.090 0.164 0.000 1.132 23 c CA -0.470 55.980 56.329 0.201 0.000 1.310 23 c CB 0.215 42.712 42.510 -0.022 0.000 1.898 23 c HN 0.809 nan 8.230 nan 0.000 0.452 24 S N 3.978 119.744 115.700 0.110 0.000 2.756 24 S HA 0.773 5.243 4.470 0.000 0.000 0.303 24 S C -0.140 174.496 174.600 0.060 0.000 1.135 24 S CA -0.073 58.194 58.200 0.111 0.000 1.066 24 S CB 1.036 64.298 63.200 0.103 0.000 1.008 24 S HN 1.324 nan 8.310 nan 0.000 0.482 25 A N 2.937 125.785 122.820 0.047 0.000 2.354 25 A HA 0.514 4.835 4.320 0.000 0.000 0.269 25 A C 1.500 179.090 177.584 0.010 0.000 1.109 25 A CA 0.149 52.182 52.037 -0.007 0.000 0.800 25 A CB 0.367 19.331 19.000 -0.060 0.000 1.045 25 A HN 1.259 nan 8.150 nan 0.000 0.489 26 S N 1.307 117.004 115.700 -0.005 0.000 2.387 26 S HA -0.084 4.386 4.470 0.000 0.000 0.230 26 S C 0.575 175.178 174.600 0.005 0.000 1.035 26 S CA 1.602 59.803 58.200 0.002 0.000 1.014 26 S CB -0.542 62.654 63.200 -0.006 0.000 0.836 26 S HN 1.972 nan 8.310 nan 0.000 0.466 27 S N 0.080 115.780 115.700 -0.001 0.000 2.584 27 S HA 0.456 4.926 4.470 0.000 0.000 0.282 27 S C -0.565 174.034 174.600 -0.000 0.000 1.138 27 S CA -0.251 57.951 58.200 0.003 0.000 0.987 27 S CB 0.688 63.887 63.200 -0.002 0.000 1.137 27 S HN 0.748 nan 8.310 nan 0.000 0.457 28 S N 2.083 117.794 115.700 0.017 0.000 3.305 28 S HA 0.083 4.553 4.470 0.000 0.000 0.397 28 S C 0.486 175.082 174.600 -0.007 0.000 1.171 28 S CA 0.510 58.727 58.200 0.028 0.000 0.935 28 S CB -0.865 62.352 63.200 0.028 0.000 0.642 28 S HN 1.852 nan 8.310 nan 0.000 0.479 29 V N 2.436 122.334 119.914 -0.026 0.000 3.181 29 V HA 0.793 4.914 4.120 0.000 0.000 0.314 29 V C 0.765 176.826 176.094 -0.055 0.000 1.173 29 V CA -0.103 62.154 62.300 -0.071 0.000 1.052 29 V CB 1.585 33.320 31.823 -0.146 0.000 1.123 29 V HN 0.914 nan 8.190 nan 0.000 0.454 30 S N -1.833 113.810 115.700 -0.094 0.000 2.512 30 S HA 0.443 4.913 4.470 0.000 0.000 0.216 30 S C -0.442 173.776 174.600 -0.637 0.000 1.006 30 S CA 0.182 58.217 58.200 -0.276 0.000 0.915 30 S CB -0.288 62.757 63.200 -0.258 0.000 0.824 30 S HN 0.754 nan 8.310 nan 0.000 0.497 31 Y N 0.518 120.752 120.300 -0.109 0.000 2.390 31 Y HA 0.547 5.097 4.550 0.000 0.000 0.324 31 Y C -0.534 175.026 175.900 -0.565 0.000 1.151 31 Y CA -1.217 56.735 58.100 -0.246 0.000 1.053 31 Y CB 1.092 39.367 38.460 -0.309 0.000 1.277 31 Y HN -0.005 nan 8.280 nan 0.000 0.432 32 M N 2.850 122.163 119.600 -0.478 0.000 2.291 32 M HA 0.492 4.972 4.480 0.000 0.000 0.324 32 M C -1.482 174.334 176.300 -0.806 0.000 1.148 32 M CA -0.615 54.303 55.300 -0.636 0.000 1.104 32 M CB 0.382 32.640 32.600 -0.571 0.000 1.483 32 M HN 0.550 nan 8.290 nan 0.000 0.467 33 Y N 0.302 120.425 120.300 -0.295 0.000 2.686 33 Y HA 0.701 5.252 4.550 0.000 0.000 0.330 33 Y C -1.346 174.306 175.900 -0.413 0.000 1.082 33 Y CA -0.494 57.487 58.100 -0.199 0.000 1.158 33 Y CB 1.344 39.715 38.460 -0.150 0.000 1.333 33 Y HN 0.677 nan 8.280 nan 0.000 0.519 34 W N 1.028 122.466 121.300 0.230 0.000 3.405 34 W HA 0.552 5.212 4.660 0.000 0.000 0.329 34 W C -2.040 174.643 176.519 0.275 0.000 1.142 34 W CA -0.500 57.042 57.345 0.329 0.000 1.235 34 W CB 1.250 30.851 29.460 0.234 0.000 1.341 34 W HN 0.140 nan 8.180 nan 0.000 0.481 35 F N 0.747 121.051 119.950 0.590 0.000 2.618 35 F HA 0.667 5.195 4.527 0.000 0.000 0.332 35 F C -0.061 175.960 175.800 0.369 0.000 1.061 35 F CA -2.300 55.993 58.000 0.489 0.000 0.974 35 F CB 1.058 40.283 39.000 0.377 0.000 1.310 35 F HN 0.249 nan 8.300 nan 0.000 0.491 36 Q N 0.897 120.902 119.800 0.341 0.000 2.365 36 Q HA 0.486 4.826 4.340 0.000 0.000 0.269 36 Q C -1.658 174.286 176.000 -0.094 0.000 1.061 36 Q CA -0.707 55.019 55.803 -0.128 0.000 0.816 36 Q CB 2.621 30.954 28.738 -0.675 0.000 1.325 36 Q HN 0.785 nan 8.270 nan 0.000 0.446 37 Q N 2.711 122.369 119.800 -0.237 0.000 2.337 37 Q HA 0.419 4.759 4.340 0.000 0.000 0.270 37 Q C -1.693 174.176 176.000 -0.218 0.000 1.043 37 Q CA -0.710 55.020 55.803 -0.120 0.000 0.794 37 Q CB 1.904 30.668 28.738 0.044 0.000 1.281 37 Q HN 0.544 nan 8.270 nan 0.000 0.446 38 K N 4.072 124.389 120.400 -0.138 0.000 2.274 38 K HA 0.449 4.769 4.320 0.000 0.000 0.262 38 K C -2.550 174.012 176.600 -0.065 0.000 0.961 38 K CA -2.123 54.091 56.287 -0.121 0.000 0.833 38 K CB 1.492 33.936 32.500 -0.094 0.000 1.102 38 K HN 0.367 nan 8.250 nan 0.000 0.436 39 P HA -0.154 nan 4.420 nan 0.000 0.258 39 P C 0.302 177.590 177.300 -0.020 0.000 1.136 39 P CA 1.607 64.689 63.100 -0.030 0.000 0.761 39 P CB 0.294 31.982 31.700 -0.021 0.000 0.724 40 G N 1.422 110.214 108.800 -0.013 0.000 2.141 40 G HA2 -0.202 3.758 3.960 0.000 0.000 0.242 40 G HA3 -0.202 3.758 3.960 0.000 0.000 0.242 40 G C 0.250 175.144 174.900 -0.009 0.000 0.982 40 G CA 0.186 45.280 45.100 -0.010 0.000 0.662 40 G HN 0.762 nan 8.290 nan 0.000 0.527 41 T N 0.668 115.217 114.554 -0.009 0.000 2.971 41 T HA 0.588 4.938 4.350 0.000 0.000 0.304 41 T C 0.475 175.175 174.700 0.000 0.000 1.038 41 T CA 0.434 62.534 62.100 -0.001 0.000 1.007 41 T CB 1.184 70.056 68.868 0.006 0.000 1.055 41 T HN 1.067 nan 8.240 nan 0.000 0.451 42 S N 5.436 121.138 115.700 0.003 0.000 2.558 42 S HA 0.204 4.675 4.470 0.000 0.000 0.287 42 S C -2.292 172.324 174.600 0.027 0.000 1.321 42 S CA -0.919 57.279 58.200 -0.003 0.000 1.048 42 S CB -0.330 62.871 63.200 0.001 0.000 0.844 42 S HN 0.575 nan 8.310 nan 0.000 0.512 43 P HA 0.315 nan 4.420 nan 0.000 0.272 43 P C -1.005 176.420 177.300 0.208 0.000 1.223 43 P CA -0.425 62.728 63.100 0.089 0.000 0.784 43 P CB 0.420 32.114 31.700 -0.010 0.000 0.923 44 K N 1.838 122.432 120.400 0.324 0.000 2.502 44 K HA 0.322 4.642 4.320 0.000 0.000 0.254 44 K C -0.205 176.753 176.600 0.595 0.000 0.947 44 K CA -0.866 55.670 56.287 0.415 0.000 0.834 44 K CB 1.096 33.803 32.500 0.346 0.000 1.112 44 K HN 0.421 nan 8.250 nan 0.000 0.427 45 L N 4.322 125.885 121.223 0.567 0.000 2.972 45 L HA -0.277 4.063 4.340 0.000 0.000 0.312 45 L C 0.113 177.204 176.870 0.369 0.000 1.169 45 L CA 1.359 56.332 54.840 0.223 0.000 0.873 45 L CB 0.217 42.302 42.059 0.043 0.000 1.237 45 L HN 0.898 nan 8.230 nan 0.000 0.510 46 W N 5.576 126.888 121.300 0.020 0.000 3.412 46 W HA 0.236 4.896 4.660 0.000 0.000 0.236 46 W C 0.019 176.554 176.519 0.027 0.000 1.030 46 W CA -0.068 57.292 57.345 0.025 0.000 1.850 46 W CB 0.536 30.004 29.460 0.014 0.000 0.979 46 W HN 0.329 nan 8.180 nan 0.000 0.716 47 I N 1.528 122.293 120.570 0.325 0.000 2.468 47 I HA 0.159 4.329 4.170 0.000 0.000 0.285 47 I C -1.045 175.260 176.117 0.313 0.000 1.039 47 I CA -0.951 60.473 61.300 0.207 0.000 1.074 47 I CB 1.313 39.445 38.000 0.220 0.000 1.228 47 I HN -0.096 nan 8.210 nan 0.000 0.436 48 Y N 3.232 123.619 120.300 0.144 0.000 2.341 48 Y HA 0.722 5.272 4.550 0.000 0.000 0.337 48 Y C 0.446 176.386 175.900 0.067 0.000 1.014 48 Y CA -1.306 56.953 58.100 0.265 0.000 1.111 48 Y CB 1.535 40.141 38.460 0.245 0.000 1.194 48 Y HN 0.611 nan 8.280 nan 0.000 0.462 49 S N 2.378 117.976 115.700 -0.169 0.000 4.044 49 S HA -0.238 4.232 4.470 0.000 0.000 0.371 49 S C 0.576 175.196 174.600 0.034 0.000 0.977 49 S CA 0.594 58.668 58.200 -0.210 0.000 1.092 49 S CB -2.430 60.669 63.200 -0.168 0.000 0.845 49 S HN 1.309 nan 8.310 nan 0.000 0.496 50 T N -1.385 113.152 114.554 -0.029 0.000 11.087 50 T HA -0.321 4.029 4.350 0.000 0.000 0.385 50 T C 1.102 175.891 174.700 0.150 0.000 1.679 50 T CA 2.702 64.903 62.100 0.168 0.000 2.690 50 T CB -1.696 67.317 68.868 0.240 0.000 2.619 50 T HN 1.959 nan 8.240 nan 0.000 0.900 51 S N -1.113 114.605 115.700 0.030 0.000 2.583 51 S HA 0.254 4.724 4.470 0.000 0.000 0.264 51 S C -0.353 174.169 174.600 -0.130 0.000 1.008 51 S CA -0.282 57.906 58.200 -0.021 0.000 1.435 51 S CB 0.379 63.578 63.200 -0.003 0.000 1.236 51 S HN 0.357 nan 8.310 nan 0.000 0.669 52 N N 2.635 121.167 118.700 -0.279 0.000 2.458 52 N HA 0.397 5.137 4.740 0.000 0.000 0.270 52 N C -0.683 174.565 175.510 -0.438 0.000 1.102 52 N CA -0.165 52.586 53.050 -0.498 0.000 0.967 52 N CB 0.912 38.771 38.487 -1.047 0.000 1.078 52 N HN 0.450 nan 8.380 nan 0.000 0.471 53 L N 1.704 122.759 121.223 -0.279 0.000 2.410 53 L HA 0.229 4.569 4.340 0.000 0.000 0.273 53 L C 0.992 177.789 176.870 -0.123 0.000 1.144 53 L CA -0.545 54.164 54.840 -0.219 0.000 0.863 53 L CB 0.368 42.319 42.059 -0.181 0.000 1.140 53 L HN 0.500 nan 8.230 nan 0.000 0.463 54 A N 3.389 126.169 122.820 -0.067 0.000 2.445 54 A HA 0.180 4.500 4.320 0.000 0.000 0.242 54 A C 0.614 178.139 177.584 -0.099 0.000 1.075 54 A CA -0.117 51.965 52.037 0.074 0.000 0.777 54 A CB 0.468 19.482 19.000 0.023 0.000 1.013 54 A HN 0.761 nan 8.150 nan 0.000 0.493 55 S N 0.936 116.619 115.700 -0.029 0.000 2.571 55 S HA 0.332 4.802 4.470 0.000 0.000 0.298 55 S C 1.536 176.054 174.600 -0.136 0.000 1.280 55 S CA 1.378 59.538 58.200 -0.066 0.000 1.052 55 S CB -0.215 62.972 63.200 -0.021 0.000 0.799 55 S HN 2.589 nan 8.310 nan 0.000 0.501 56 G N 2.391 111.119 108.800 -0.120 0.000 2.299 56 G HA2 -0.250 3.710 3.960 0.000 0.000 0.237 56 G HA3 -0.250 3.710 3.960 0.000 0.000 0.237 56 G C 0.138 174.921 174.900 -0.196 0.000 1.027 56 G CA -0.016 45.019 45.100 -0.108 0.000 0.619 56 G HN 1.404 nan 8.290 nan 0.000 0.513 57 V N 4.543 124.208 119.914 -0.415 0.000 2.446 57 V HA 0.358 4.478 4.120 0.000 0.000 0.276 57 V C -0.986 175.030 176.094 -0.131 0.000 1.030 57 V CA -0.942 61.012 62.300 -0.576 0.000 1.033 57 V CB 0.648 31.861 31.823 -1.017 0.000 0.993 57 V HN 0.366 nan 8.190 nan 0.000 0.477 58 P HA 0.014 nan 4.420 nan 0.000 0.265 58 P C 0.620 177.986 177.300 0.109 0.000 1.187 58 P CA 0.109 63.276 63.100 0.113 0.000 0.766 58 P CB 0.918 32.711 31.700 0.155 0.000 0.820 59 A N 4.449 127.283 122.820 0.024 0.000 2.121 59 A HA -0.175 4.146 4.320 0.000 0.000 0.218 59 A C 2.119 179.694 177.584 -0.015 0.000 1.154 59 A CA 0.994 53.032 52.037 0.002 0.000 0.679 59 A CB -0.815 18.175 19.000 -0.017 0.000 0.795 59 A HN 0.677 nan 8.150 nan 0.000 0.458 60 R N -1.694 118.769 120.500 -0.063 0.000 2.211 60 R HA -0.095 4.246 4.340 0.000 0.000 0.240 60 R C -0.445 175.749 176.300 -0.177 0.000 1.144 60 R CA 0.697 56.708 56.100 -0.149 0.000 0.992 60 R CB -0.615 29.547 30.300 -0.230 0.000 0.869 60 R HN 0.300 nan 8.270 nan 0.000 0.462 61 F N 2.821 122.745 119.950 -0.042 0.000 2.472 61 F HA 0.234 4.761 4.527 0.000 0.000 0.364 61 F C 0.746 176.484 175.800 -0.104 0.000 1.090 61 F CA -0.686 57.276 58.000 -0.063 0.000 1.188 61 F CB 0.897 39.893 39.000 -0.006 0.000 1.105 61 F HN 0.035 nan 8.300 nan 0.000 0.536 62 R N 3.100 123.656 120.500 0.093 0.000 2.480 62 R HA 0.678 5.018 4.340 0.000 0.000 0.306 62 R C -0.423 175.835 176.300 -0.071 0.000 0.958 62 R CA -0.750 55.349 56.100 -0.002 0.000 0.861 62 R CB 1.407 31.693 30.300 -0.023 0.000 1.171 62 R HN 0.767 nan 8.270 nan 0.000 0.445 63 G N 1.482 110.242 108.800 -0.067 0.000 2.370 63 G HA2 0.373 4.333 3.960 0.000 0.000 0.272 63 G HA3 0.373 4.333 3.960 0.000 0.000 0.272 63 G C -0.567 174.348 174.900 0.025 0.000 1.208 63 G CA -0.153 44.931 45.100 -0.027 0.000 0.856 63 G HN 0.728 nan 8.290 nan 0.000 0.500 64 S N 0.869 116.612 115.700 0.071 0.000 2.688 64 S HA 0.950 5.420 4.470 0.000 0.000 0.275 64 S C -0.133 174.497 174.600 0.049 0.000 1.175 64 S CA 0.495 58.714 58.200 0.033 0.000 0.818 64 S CB 1.546 64.737 63.200 -0.015 0.000 1.157 64 S HN 2.540 nan 8.310 nan 0.000 0.482 65 G N 0.037 108.755 108.800 -0.137 0.000 2.355 65 G HA2 0.486 4.446 3.960 0.000 0.000 0.619 65 G HA3 0.486 4.446 3.960 0.000 0.000 0.619 65 G C -0.614 173.830 174.900 -0.760 0.000 1.337 65 G CA 0.342 45.145 45.100 -0.495 0.000 0.993 65 G HN 2.507 nan 8.290 nan 0.000 0.599 66 S N -1.384 113.579 115.700 -1.228 0.000 2.680 66 S HA 0.809 5.279 4.470 0.000 0.000 0.284 66 S C 1.069 175.410 174.600 -0.431 0.000 1.055 66 S CA 0.716 58.473 58.200 -0.737 0.000 0.849 66 S CB 1.061 64.075 63.200 -0.310 0.000 1.068 66 S HN 3.206 nan 8.310 nan 0.000 0.453 67 G N 1.827 110.615 108.800 -0.020 0.000 2.595 67 G HA2 -0.334 3.626 3.960 0.000 0.000 0.297 67 G HA3 -0.334 3.626 3.960 0.000 0.000 0.297 67 G C 0.867 175.936 174.900 0.282 0.000 1.181 67 G CA 1.213 46.368 45.100 0.091 0.000 0.963 67 G HN 1.828 nan 8.290 nan 0.000 0.541 68 T N 0.583 115.239 114.554 0.171 0.000 3.001 68 T HA 0.505 4.855 4.350 0.000 0.000 0.251 68 T C 0.488 175.335 174.700 0.245 0.000 1.040 68 T CA 1.443 63.653 62.100 0.183 0.000 0.985 68 T CB -0.160 68.757 68.868 0.081 0.000 1.011 68 T HN 0.680 nan 8.240 nan 0.000 0.509 69 S N 1.325 117.148 115.700 0.205 0.000 2.745 69 S HA 0.566 5.037 4.470 0.000 0.000 0.283 69 S C -1.446 173.182 174.600 0.046 0.000 1.170 69 S CA -0.739 57.560 58.200 0.165 0.000 1.119 69 S CB 0.668 63.909 63.200 0.068 0.000 1.035 69 S HN 0.247 nan 8.310 nan 0.000 0.483 70 Y N 1.582 121.927 120.300 0.076 0.000 2.698 70 Y HA 0.786 5.336 4.550 0.000 0.000 0.349 70 Y C 0.920 176.982 175.900 0.270 0.000 1.242 70 Y CA -0.787 57.401 58.100 0.147 0.000 1.341 70 Y CB 0.760 39.294 38.460 0.124 0.000 1.558 70 Y HN 0.684 nan 8.280 nan 0.000 0.649 71 S N 0.270 116.364 115.700 0.657 0.000 2.815 71 S HA 0.150 4.620 4.470 0.000 0.000 0.307 71 S C -1.892 172.737 174.600 0.048 0.000 0.710 71 S CA -0.991 57.459 58.200 0.417 0.000 0.706 71 S CB -0.829 62.476 63.200 0.174 0.000 0.933 71 S HN 0.940 nan 8.310 nan 0.000 0.561 72 L N 3.250 124.159 121.223 -0.523 0.000 2.289 72 L HA 0.867 5.207 4.340 0.000 0.000 0.285 72 L C -0.721 175.945 176.870 -0.340 0.000 1.049 72 L CA -0.130 54.286 54.840 -0.707 0.000 0.804 72 L CB 1.706 42.887 42.059 -1.463 0.000 1.195 72 L HN 0.797 nan 8.230 nan 0.000 0.428 73 T N 6.234 120.683 114.554 -0.174 0.000 2.792 73 T HA 0.527 4.877 4.350 0.000 0.000 0.280 73 T C -0.106 174.555 174.700 -0.065 0.000 0.990 73 T CA -0.306 61.737 62.100 -0.096 0.000 0.960 73 T CB 0.937 69.763 68.868 -0.070 0.000 0.939 73 T HN 0.487 nan 8.240 nan 0.000 0.439 74 I N 3.138 123.636 120.570 -0.119 0.000 2.325 74 I HA 0.212 4.383 4.170 0.000 0.000 0.291 74 I C 1.746 177.740 176.117 -0.205 0.000 1.019 74 I CA -0.466 60.657 61.300 -0.295 0.000 1.302 74 I CB 1.408 39.170 38.000 -0.395 0.000 1.401 74 I HN 0.707 nan 8.210 nan 0.000 0.485 75 S N 6.780 122.359 115.700 -0.203 0.000 2.335 75 S HA -0.049 4.421 4.470 0.000 0.000 0.216 75 S C 0.938 175.470 174.600 -0.113 0.000 1.032 75 S CA 0.528 58.651 58.200 -0.127 0.000 1.000 75 S CB -0.042 63.094 63.200 -0.106 0.000 0.928 75 S HN 0.714 nan 8.310 nan 0.000 0.434 76 R N 0.917 121.338 120.500 -0.130 0.000 2.407 76 R HA 0.474 4.814 4.340 0.000 0.000 0.298 76 R C -0.855 175.372 176.300 -0.122 0.000 1.166 76 R CA -0.260 55.779 56.100 -0.101 0.000 1.006 76 R CB 0.872 31.127 30.300 -0.075 0.000 1.145 76 R HN 0.458 nan 8.270 nan 0.000 0.538 77 M N 2.352 121.886 119.600 -0.111 0.000 2.336 77 M HA -0.052 4.428 4.480 0.000 0.000 0.371 77 M C -0.367 175.889 176.300 -0.073 0.000 1.542 77 M CA 1.229 56.468 55.300 -0.101 0.000 0.959 77 M CB 0.404 32.972 32.600 -0.053 0.000 2.033 77 M HN 0.394 nan 8.290 nan 0.000 0.472 78 E N 3.870 124.027 120.200 -0.071 0.000 2.214 78 E HA 0.352 4.702 4.350 0.000 0.000 0.274 78 E C 0.549 177.148 176.600 -0.002 0.000 0.977 78 E CA 0.277 56.657 56.400 -0.032 0.000 0.827 78 E CB 1.607 31.294 29.700 -0.020 0.000 1.130 78 E HN 0.896 nan 8.360 nan 0.000 0.394 79 A N 2.607 125.421 122.820 -0.010 0.000 1.940 79 A HA -0.229 4.091 4.320 0.000 0.000 0.219 79 A C 1.721 179.313 177.584 0.013 0.000 1.176 79 A CA 1.941 53.970 52.037 -0.013 0.000 0.631 79 A CB -0.573 18.401 19.000 -0.044 0.000 0.814 79 A HN 0.763 nan 8.150 nan 0.000 0.446 80 E N -0.314 119.908 120.200 0.037 0.000 2.492 80 E HA -0.225 4.125 4.350 0.000 0.000 0.204 80 E C -0.077 176.598 176.600 0.127 0.000 1.073 80 E CA 1.374 57.819 56.400 0.074 0.000 0.887 80 E CB -0.302 29.457 29.700 0.099 0.000 0.813 80 E HN 0.517 nan 8.360 nan 0.000 0.562 81 D N 0.685 121.167 120.400 0.136 0.000 2.369 81 D HA 0.180 4.820 4.640 0.000 0.000 0.211 81 D C -0.069 176.339 176.300 0.179 0.000 1.077 81 D CA 0.307 54.459 54.000 0.254 0.000 0.842 81 D CB 0.639 41.578 40.800 0.231 0.000 0.947 81 D HN 0.293 nan 8.370 nan 0.000 0.509 82 A N 0.930 123.786 122.820 0.060 0.000 2.515 82 A HA 0.537 4.857 4.320 0.000 0.000 0.263 82 A C 0.455 177.979 177.584 -0.099 0.000 1.096 82 A CA 0.449 52.487 52.037 0.003 0.000 0.769 82 A CB -0.150 18.840 19.000 -0.017 0.000 1.040 82 A HN 0.219 nan 8.150 nan 0.000 0.505 83 A N 2.135 124.826 122.820 -0.216 0.000 2.415 83 A HA 0.663 4.983 4.320 0.000 0.000 0.294 83 A C -0.339 176.879 177.584 -0.610 0.000 1.019 83 A CA -0.369 51.398 52.037 -0.450 0.000 0.603 83 A CB 0.120 18.732 19.000 -0.648 0.000 1.382 83 A HN 0.838 nan 8.150 nan 0.000 0.483 84 T N 1.349 115.529 114.554 -0.623 0.000 2.743 84 T HA 0.582 4.932 4.350 0.000 0.000 0.292 84 T C -1.315 172.919 174.700 -0.776 0.000 0.972 84 T CA 0.443 62.176 62.100 -0.612 0.000 0.967 84 T CB -0.264 68.301 68.868 -0.504 0.000 0.926 84 T HN 0.328 nan 8.240 nan 0.000 0.459 85 Y N 3.197 123.299 120.300 -0.330 0.000 2.330 85 Y HA 0.510 5.060 4.550 0.000 0.000 0.336 85 Y C -0.268 175.582 175.900 -0.084 0.000 1.036 85 Y CA -1.010 57.005 58.100 -0.141 0.000 1.125 85 Y CB 1.019 39.457 38.460 -0.038 0.000 1.194 85 Y HN 0.596 nan 8.280 nan 0.000 0.469 86 Y N 1.529 122.111 120.300 0.470 0.000 2.462 86 Y HA 0.531 5.081 4.550 0.000 0.000 0.346 86 Y C -0.139 176.030 175.900 0.449 0.000 0.976 86 Y CA -1.697 56.648 58.100 0.407 0.000 1.044 86 Y CB 0.988 39.596 38.460 0.246 0.000 1.230 86 Y HN 0.645 nan 8.280 nan 0.000 0.455 87 c N 1.416 120.152 118.600 0.227 0.000 2.401 87 c HA 0.708 5.278 4.570 0.000 0.000 0.365 87 c C -0.311 173.781 174.090 0.004 0.000 1.250 87 c CA -0.495 55.629 56.329 -0.342 0.000 2.131 87 c CB 0.855 42.736 42.510 -1.048 0.000 2.445 87 c HN 0.966 nan 8.230 nan 0.000 0.550 88 Q N 1.892 121.698 119.800 0.011 0.000 2.394 88 Q HA 0.601 4.941 4.340 0.000 0.000 0.273 88 Q C -0.986 174.975 176.000 -0.066 0.000 1.089 88 Q CA -0.243 55.496 55.803 -0.106 0.000 0.812 88 Q CB 2.074 30.795 28.738 -0.029 0.000 1.353 88 Q HN 0.946 nan 8.270 nan 0.000 0.438 89 Q N 1.480 121.182 119.800 -0.163 0.000 2.333 89 Q HA 0.602 4.942 4.340 0.000 0.000 0.266 89 Q C -0.595 175.345 176.000 -0.099 0.000 1.053 89 Q CA -0.737 55.029 55.803 -0.062 0.000 0.890 89 Q CB 1.684 30.331 28.738 -0.152 0.000 1.337 89 Q HN 0.620 nan 8.270 nan 0.000 0.474 90 R N -0.623 119.860 120.500 -0.029 0.000 2.534 90 R HA 0.148 4.488 4.340 0.000 0.000 0.438 90 R C 0.554 176.767 176.300 -0.144 0.000 0.913 90 R CA 0.734 56.765 56.100 -0.116 0.000 1.130 90 R CB 0.608 30.875 30.300 -0.056 0.000 1.611 90 R HN 0.893 nan 8.270 nan 0.000 0.571 91 S N -1.683 113.940 115.700 -0.128 0.000 2.388 91 S HA 0.142 4.612 4.470 0.000 0.000 0.223 91 S C 1.083 175.574 174.600 -0.182 0.000 1.034 91 S CA 0.678 58.815 58.200 -0.105 0.000 0.963 91 S CB 0.357 63.517 63.200 -0.067 0.000 0.827 91 S HN 0.226 nan 8.310 nan 0.000 0.481 92 G N -0.712 107.947 108.800 -0.236 0.000 2.887 92 G HA2 0.620 4.581 3.960 0.000 0.000 0.277 92 G HA3 0.620 4.581 3.960 0.000 0.000 0.277 92 G C -1.694 172.875 174.900 -0.552 0.000 1.346 92 G CA -0.950 43.998 45.100 -0.254 0.000 1.058 92 G HN 0.289 nan 8.290 nan 0.000 0.535 93 Y N 0.809 121.096 120.300 -0.021 0.000 2.352 93 Y HA 0.534 5.084 4.550 0.000 0.000 0.339 93 Y C -1.608 174.279 175.900 -0.022 0.000 0.992 93 Y CA -1.400 56.685 58.100 -0.026 0.000 1.100 93 Y CB 1.959 40.407 38.460 -0.019 0.000 1.192 93 Y HN 0.360 nan 8.280 nan 0.000 0.458 94 P HA 0.513 nan 4.420 nan 0.000 0.289 94 P C -1.200 176.101 177.300 0.001 0.000 1.293 94 P CA -1.127 62.053 63.100 0.134 0.000 0.897 94 P CB 1.404 33.155 31.700 0.085 0.000 1.166 95 R N 0.374 120.869 120.500 -0.009 0.000 2.438 95 R HA 0.478 4.818 4.340 0.000 0.000 0.287 95 R C -0.284 175.899 176.300 -0.194 0.000 1.077 95 R CA -0.165 55.838 56.100 -0.162 0.000 1.034 95 R CB -0.016 30.156 30.300 -0.214 0.000 0.993 95 R HN 0.396 nan 8.270 nan 0.000 0.459 96 T N 3.625 118.023 114.554 -0.260 0.000 2.797 96 T HA 0.462 4.812 4.350 0.000 0.000 0.279 96 T C -0.756 173.745 174.700 -0.332 0.000 0.991 96 T CA -0.345 61.646 62.100 -0.182 0.000 0.979 96 T CB 0.488 69.287 68.868 -0.115 0.000 0.943 96 T HN 0.245 nan 8.240 nan 0.000 0.444 97 F N 1.201 121.112 119.950 -0.064 0.000 2.492 97 F HA 0.648 5.175 4.527 0.000 0.000 0.327 97 F C 1.091 176.870 175.800 -0.035 0.000 1.079 97 F CA -0.625 57.332 58.000 -0.071 0.000 0.967 97 F CB 1.430 40.317 39.000 -0.188 0.000 1.169 97 F HN 0.661 nan 8.300 nan 0.000 0.472 98 G N 0.457 109.394 108.800 0.228 0.000 2.588 98 G HA2 0.389 4.349 3.960 0.000 0.000 0.281 98 G HA3 0.389 4.349 3.960 0.000 0.000 0.281 98 G C 1.018 176.081 174.900 0.273 0.000 1.236 98 G CA -0.237 44.976 45.100 0.189 0.000 0.969 98 G HN 0.886 nan 8.290 nan 0.000 0.504 99 G N -0.906 108.023 108.800 0.215 0.000 2.440 99 G HA2 0.370 4.330 3.960 0.000 0.000 0.218 99 G HA3 0.370 4.330 3.960 0.000 0.000 0.218 99 G C 1.037 176.118 174.900 0.301 0.000 1.154 99 G CA 1.228 46.452 45.100 0.207 0.000 0.767 99 G HN 2.131 nan 8.290 nan 0.000 0.552 100 G N -2.088 106.877 108.800 0.276 0.000 3.233 100 G HA2 0.187 4.147 3.960 0.000 0.000 0.686 100 G HA3 0.187 4.147 3.960 0.000 0.000 0.686 100 G C -0.514 174.375 174.900 -0.018 0.000 1.153 100 G CA -0.273 44.826 45.100 -0.002 0.000 0.853 100 G HN 0.580 nan 8.290 nan 0.000 0.582 101 T N 3.340 117.871 114.554 -0.039 0.000 2.743 101 T HA 0.418 4.768 4.350 0.000 0.000 0.292 101 T C 0.549 175.205 174.700 -0.073 0.000 0.972 101 T CA -0.298 61.812 62.100 0.017 0.000 0.967 101 T CB 1.217 70.160 68.868 0.125 0.000 0.926 101 T HN 0.529 nan 8.240 nan 0.000 0.459 102 K N 3.620 123.982 120.400 -0.064 0.000 2.273 102 K HA 0.263 4.583 4.320 0.000 0.000 0.287 102 K C -0.667 175.922 176.600 -0.018 0.000 1.089 102 K CA -0.716 55.521 56.287 -0.084 0.000 0.909 102 K CB 0.305 32.773 32.500 -0.052 0.000 1.123 102 K HN 0.295 nan 8.250 nan 0.000 0.473 103 L N 4.113 125.329 121.223 -0.012 0.000 2.265 103 L HA 0.311 4.651 4.340 0.000 0.000 0.288 103 L C -0.794 176.101 176.870 0.043 0.000 1.058 103 L CA 0.032 54.909 54.840 0.061 0.000 0.809 103 L CB 1.069 43.232 42.059 0.173 0.000 1.179 103 L HN 0.475 nan 8.230 nan 0.000 0.429 104 E N 3.668 123.911 120.200 0.072 0.000 2.199 104 E HA 0.416 4.766 4.350 0.000 0.000 0.269 104 E C -1.044 175.620 176.600 0.107 0.000 0.899 104 E CA -0.555 55.905 56.400 0.100 0.000 0.772 104 E CB 2.098 31.894 29.700 0.159 0.000 1.155 104 E HN 0.646 nan 8.360 nan 0.000 0.408 105 I N 3.461 124.079 120.570 0.080 0.000 2.337 105 I HA 0.114 4.284 4.170 0.000 0.000 0.291 105 I C -0.421 175.731 176.117 0.059 0.000 1.046 105 I CA -0.332 60.994 61.300 0.043 0.000 1.324 105 I CB 0.254 38.243 38.000 -0.018 0.000 1.409 105 I HN 0.260 nan 8.210 nan 0.000 0.494 106 K N 8.534 128.978 120.400 0.073 0.000 2.167 106 K HA 0.188 4.509 4.320 0.000 0.000 0.275 106 K C 0.160 176.698 176.600 -0.103 0.000 1.103 106 K CA -0.324 56.024 56.287 0.100 0.000 0.963 106 K CB 0.149 32.733 32.500 0.140 0.000 1.243 106 K HN 0.689 nan 8.250 nan 0.000 0.407 107 R N 2.050 122.295 120.500 -0.425 0.000 2.574 107 R HA 0.550 4.890 4.340 0.000 0.000 0.266 107 R C -0.667 175.363 176.300 -0.451 0.000 1.157 107 R CA -0.548 55.249 56.100 -0.506 0.000 1.187 107 R CB 0.584 30.503 30.300 -0.635 0.000 1.179 107 R HN 0.424 nan 8.270 nan 0.000 0.600 108 A N 1.260 123.927 122.820 -0.255 0.000 2.312 108 A HA 0.286 4.606 4.320 0.000 0.000 0.326 108 A C -0.884 176.709 177.584 0.016 0.000 1.172 108 A CA -0.885 51.120 52.037 -0.055 0.000 0.821 108 A CB 0.568 19.560 19.000 -0.014 0.000 1.166 108 A HN 0.828 nan 8.150 nan 0.000 0.493 109 D N 0.525 121.047 120.400 0.203 0.000 2.694 109 D HA 0.261 4.901 4.640 0.000 0.000 0.223 109 D C 0.302 176.746 176.300 0.241 0.000 1.158 109 D CA 1.874 56.078 54.000 0.340 0.000 0.859 109 D CB 0.305 41.289 40.800 0.307 0.000 1.210 109 D HN 0.809 nan 8.370 nan 0.000 0.506 110 A N 0.428 123.416 122.820 0.281 0.000 2.435 110 A HA 0.736 5.057 4.320 0.000 0.000 0.304 110 A C -0.764 176.855 177.584 0.059 0.000 1.064 110 A CA -0.472 51.658 52.037 0.156 0.000 0.727 110 A CB 1.817 20.912 19.000 0.159 0.000 1.284 110 A HN 0.574 nan 8.150 nan 0.000 0.415 111 A N 2.747 125.601 122.820 0.058 0.000 2.301 111 A HA 0.808 5.128 4.320 0.000 0.000 0.312 111 A C -2.533 175.080 177.584 0.048 0.000 1.182 111 A CA -1.788 50.256 52.037 0.011 0.000 0.826 111 A CB 0.008 19.035 19.000 0.046 0.000 1.134 111 A HN 0.587 nan 8.150 nan 0.000 0.501 112 P HA 0.119 nan 4.420 nan 0.000 0.266 112 P C -0.447 176.889 177.300 0.061 0.000 1.195 112 P CA 0.391 63.522 63.100 0.052 0.000 0.768 112 P CB 0.469 32.077 31.700 -0.154 0.000 0.838 113 T N 2.648 117.263 114.554 0.102 0.000 2.874 113 T HA 0.321 4.671 4.350 0.000 0.000 0.321 113 T C 0.222 174.978 174.700 0.094 0.000 1.075 113 T CA -0.383 61.765 62.100 0.080 0.000 0.966 113 T CB 0.294 69.210 68.868 0.079 0.000 1.001 113 T HN 0.063 nan 8.240 nan 0.000 0.476 114 V N 3.236 123.187 119.914 0.062 0.000 2.716 114 V HA 0.824 4.944 4.120 0.000 0.000 0.304 114 V C 0.092 176.238 176.094 0.086 0.000 1.053 114 V CA -0.649 61.689 62.300 0.064 0.000 0.984 114 V CB 1.650 33.473 31.823 -0.000 0.000 1.021 114 V HN 1.032 nan 8.190 nan 0.000 0.467 115 S N 3.682 119.464 115.700 0.136 0.000 2.556 115 S HA 0.661 5.132 4.470 0.000 0.000 0.280 115 S C -1.045 173.683 174.600 0.213 0.000 1.141 115 S CA -0.588 57.685 58.200 0.121 0.000 0.883 115 S CB 1.634 64.961 63.200 0.212 0.000 1.103 115 S HN 0.893 nan 8.310 nan 0.000 0.453 116 I N 1.592 122.106 120.570 -0.093 0.000 2.607 116 I HA 0.704 4.874 4.170 0.000 0.000 0.290 116 I C -2.239 173.669 176.117 -0.350 0.000 1.129 116 I CA -0.869 60.456 61.300 0.040 0.000 1.042 116 I CB 1.228 39.266 38.000 0.064 0.000 1.242 116 I HN 0.664 nan 8.210 nan 0.000 0.421 117 F N 7.849 127.634 119.950 -0.274 0.000 2.520 117 F HA 0.676 5.203 4.527 0.000 0.000 0.322 117 F C -2.246 173.311 175.800 -0.404 0.000 1.103 117 F CA -2.871 54.917 58.000 -0.353 0.000 0.926 117 F CB 1.207 40.039 39.000 -0.281 0.000 1.154 117 F HN 0.253 nan 8.300 nan 0.000 0.453 118 P HA 0.194 nan 4.420 nan 0.000 0.276 118 P C -2.629 174.621 177.300 -0.083 0.000 1.252 118 P CA -1.397 61.559 63.100 -0.241 0.000 0.802 118 P CB 0.053 31.611 31.700 -0.237 0.000 1.035 119 P HA -0.050 nan 4.420 nan 0.000 0.266 119 P C -0.013 177.266 177.300 -0.036 0.000 1.186 119 P CA 0.604 63.613 63.100 -0.152 0.000 0.767 119 P CB 0.041 31.544 31.700 -0.328 0.000 0.820 120 S N 0.902 116.581 115.700 -0.036 0.000 2.610 120 S HA 0.224 4.695 4.470 0.000 0.000 0.273 120 S C 1.480 176.091 174.600 0.018 0.000 1.274 120 S CA -0.562 57.637 58.200 -0.001 0.000 1.023 120 S CB 0.671 63.864 63.200 -0.011 0.000 0.962 120 S HN 0.469 nan 8.310 nan 0.000 0.523 121 S N 2.440 118.161 115.700 0.034 0.000 2.398 121 S HA -0.236 4.235 4.470 0.000 0.000 0.220 121 S C 1.967 176.584 174.600 0.028 0.000 1.038 121 S CA 1.364 59.590 58.200 0.043 0.000 1.080 121 S CB -0.901 62.322 63.200 0.038 0.000 1.039 121 S HN 0.926 nan 8.310 nan 0.000 0.419 122 E N 1.913 122.124 120.200 0.018 0.000 2.271 122 E HA -0.350 4.000 4.350 0.000 0.000 0.209 122 E C 1.946 178.548 176.600 0.003 0.000 1.046 122 E CA 1.851 58.258 56.400 0.011 0.000 0.840 122 E CB -0.692 29.012 29.700 0.007 0.000 0.738 122 E HN 0.765 nan 8.360 nan 0.000 0.470 123 Q N -0.245 119.552 119.800 -0.005 0.000 2.245 123 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 123 Q C 1.997 177.992 176.000 -0.009 0.000 0.955 123 Q CA 0.304 56.095 55.803 -0.019 0.000 0.870 123 Q CB 0.179 28.890 28.738 -0.046 0.000 0.945 123 Q HN 0.193 nan 8.270 nan 0.000 0.461 124 L N 0.156 121.388 121.223 0.014 0.000 2.095 124 L HA -0.067 4.273 4.340 0.000 0.000 0.204 124 L C 2.209 179.103 176.870 0.040 0.000 1.080 124 L CA 1.611 56.477 54.840 0.044 0.000 0.759 124 L CB -1.196 40.920 42.059 0.095 0.000 0.914 124 L HN 0.121 nan 8.230 nan 0.000 0.439 125 T N -0.585 113.988 114.554 0.033 0.000 2.932 125 T HA -0.157 4.193 4.350 0.000 0.000 0.269 125 T C 1.459 176.169 174.700 0.017 0.000 1.131 125 T CA 1.517 63.633 62.100 0.025 0.000 1.107 125 T CB -0.147 68.733 68.868 0.020 0.000 0.824 125 T HN 0.281 nan 8.240 nan 0.000 0.552 126 S N -0.847 114.861 115.700 0.013 0.000 2.819 126 S HA 0.448 4.918 4.470 0.000 0.000 0.249 126 S C 1.229 175.833 174.600 0.007 0.000 1.030 126 S CA 0.004 58.207 58.200 0.006 0.000 1.052 126 S CB 1.096 64.295 63.200 -0.001 0.000 1.017 126 S HN 0.624 nan 8.310 nan 0.000 0.576 127 G N 1.344 110.154 108.800 0.016 0.000 2.225 127 G HA2 -0.074 3.886 3.960 0.000 0.000 0.264 127 G HA3 -0.074 3.886 3.960 0.000 0.000 0.264 127 G C 0.114 175.019 174.900 0.008 0.000 1.060 127 G CA -0.077 45.035 45.100 0.020 0.000 0.833 127 G HN 0.869 nan 8.290 nan 0.000 0.498 128 G N -1.368 107.429 108.800 -0.005 0.000 2.638 128 G HA2 0.939 4.899 3.960 0.000 0.000 0.302 128 G HA3 0.939 4.899 3.960 0.000 0.000 0.302 128 G C -0.561 174.294 174.900 -0.074 0.000 1.365 128 G CA 0.005 45.083 45.100 -0.036 0.000 0.987 128 G HN 1.728 nan 8.290 nan 0.000 0.495 129 A N 1.225 123.967 122.820 -0.131 0.000 2.446 129 A HA 0.768 5.089 4.320 0.000 0.000 0.282 129 A C -0.175 177.213 177.584 -0.325 0.000 1.102 129 A CA -0.508 51.357 52.037 -0.286 0.000 0.737 129 A CB 1.152 19.873 19.000 -0.464 0.000 1.212 129 A HN 1.510 nan 8.150 nan 0.000 0.434 130 S N 0.949 116.466 115.700 -0.305 0.000 2.473 130 S HA 0.698 5.168 4.470 0.000 0.000 0.307 130 S C -0.643 173.766 174.600 -0.318 0.000 1.094 130 S CA -0.749 57.276 58.200 -0.291 0.000 1.070 130 S CB 1.693 64.770 63.200 -0.205 0.000 1.019 130 S HN 0.737 nan 8.310 nan 0.000 0.480 131 V N 3.548 123.240 119.914 -0.371 0.000 2.350 131 V HA 0.437 4.557 4.120 0.000 0.000 0.285 131 V C -0.190 175.840 176.094 -0.106 0.000 1.014 131 V CA -0.665 61.483 62.300 -0.252 0.000 0.831 131 V CB 1.522 33.173 31.823 -0.287 0.000 1.000 131 V HN 0.845 nan 8.190 nan 0.000 0.433 132 V N 6.696 126.572 119.914 -0.064 0.000 2.509 132 V HA 0.597 4.717 4.120 0.000 0.000 0.284 132 V C -0.290 175.792 176.094 -0.021 0.000 1.047 132 V CA -0.111 62.124 62.300 -0.108 0.000 0.952 132 V CB 1.404 32.983 31.823 -0.407 0.000 0.988 132 V HN 1.026 nan 8.190 nan 0.000 0.469 133 c N 8.010 126.627 118.600 0.028 0.000 2.442 133 c HA 0.636 5.206 4.570 0.000 0.000 0.335 133 c C -0.640 173.425 174.090 -0.042 0.000 1.134 133 c CA -0.989 55.327 56.329 -0.021 0.000 1.344 133 c CB -0.316 42.143 42.510 -0.085 0.000 1.956 133 c HN 0.776 nan 8.230 nan 0.000 0.438 134 F N 4.654 124.651 119.950 0.079 0.000 2.410 134 F HA 0.641 5.168 4.527 0.000 0.000 0.334 134 F C 0.284 176.092 175.800 0.014 0.000 1.134 134 F CA -0.542 57.467 58.000 0.015 0.000 1.227 134 F CB 0.838 39.856 39.000 0.029 0.000 1.194 134 F HN 0.351 nan 8.300 nan 0.000 0.571 135 L N 3.812 125.173 121.223 0.230 0.000 2.518 135 L HA 0.360 4.701 4.340 0.000 0.000 0.262 135 L C -0.630 176.428 176.870 0.315 0.000 0.982 135 L CA -0.293 54.639 54.840 0.154 0.000 0.873 135 L CB 0.865 42.922 42.059 -0.003 0.000 1.198 135 L HN 0.454 nan 8.230 nan 0.000 0.427 136 N N 1.005 119.864 118.700 0.265 0.000 2.483 136 N HA 0.342 5.082 4.740 0.000 0.000 0.285 136 N C -0.439 175.200 175.510 0.214 0.000 1.210 136 N CA -0.946 52.227 53.050 0.205 0.000 0.931 136 N CB 0.601 39.128 38.487 0.067 0.000 1.220 136 N HN 0.334 nan 8.380 nan 0.000 0.542 137 N N 0.469 119.190 118.700 0.035 0.000 2.998 137 N HA -0.185 4.555 4.740 0.000 0.000 0.310 137 N C -0.963 174.572 175.510 0.040 0.000 1.111 137 N CA 0.840 53.859 53.050 -0.051 0.000 0.815 137 N CB -1.227 37.236 38.487 -0.041 0.000 0.986 137 N HN 0.403 nan 8.380 nan 0.000 0.616 138 F N -0.785 119.190 119.950 0.041 0.000 2.640 138 F HA 0.849 5.376 4.527 0.000 0.000 0.324 138 F C -0.642 175.242 175.800 0.141 0.000 1.077 138 F CA -1.600 56.397 58.000 -0.006 0.000 0.965 138 F CB 1.470 40.378 39.000 -0.153 0.000 1.351 138 F HN 0.153 nan 8.300 nan 0.000 0.487 139 Y N 0.657 121.112 120.300 0.260 0.000 2.620 139 Y HA 0.473 5.023 4.550 0.000 0.000 0.331 139 Y C -2.892 173.288 175.900 0.467 0.000 1.173 139 Y CA -2.015 56.298 58.100 0.354 0.000 1.076 139 Y CB 2.323 40.881 38.460 0.164 0.000 1.336 139 Y HN 0.524 nan 8.280 nan 0.000 0.459 140 P HA -0.017 nan 4.420 nan 0.000 0.273 140 P C 0.048 177.399 177.300 0.084 0.000 1.258 140 P CA 0.200 63.084 63.100 -0.360 0.000 0.802 140 P CB 0.870 32.489 31.700 -0.135 0.000 1.040 141 K N -0.148 120.109 120.400 -0.239 0.000 2.044 141 K HA -0.142 4.178 4.320 0.000 0.000 0.210 141 K C 0.356 177.030 176.600 0.123 0.000 1.049 141 K CA 1.426 57.550 56.287 -0.271 0.000 0.927 141 K CB -0.384 31.493 32.500 -1.037 0.000 0.713 141 K HN 0.451 nan 8.250 nan 0.000 0.443 142 D N 0.677 121.075 120.400 -0.005 0.000 2.443 142 D HA 0.126 4.766 4.640 0.000 0.000 0.239 142 D C 0.062 176.461 176.300 0.165 0.000 1.136 142 D CA 0.726 54.729 54.000 0.006 0.000 0.879 142 D CB 1.178 41.926 40.800 -0.088 0.000 1.195 142 D HN 0.230 nan 8.370 nan 0.000 0.443 143 I N 0.907 121.589 120.570 0.186 0.000 3.033 143 I HA 0.133 4.303 4.170 0.000 0.000 0.306 143 I C -1.804 174.390 176.117 0.129 0.000 1.473 143 I CA -0.670 60.699 61.300 0.114 0.000 0.951 143 I CB 2.459 40.415 38.000 -0.073 0.000 1.338 143 I HN 0.125 nan 8.210 nan 0.000 0.518 144 N N 3.284 122.002 118.700 0.029 0.000 2.617 144 N HA 0.320 5.060 4.740 0.000 0.000 0.263 144 N C -1.346 174.137 175.510 -0.045 0.000 1.074 144 N CA -0.211 52.853 53.050 0.025 0.000 0.841 144 N CB 2.262 40.761 38.487 0.019 0.000 1.221 144 N HN 0.247 nan 8.380 nan 0.000 0.529 145 V N 3.039 122.918 119.914 -0.059 0.000 2.403 145 V HA 0.060 4.180 4.120 0.000 0.000 0.265 145 V C 0.938 176.968 176.094 -0.106 0.000 1.034 145 V CA 0.116 62.317 62.300 -0.166 0.000 1.036 145 V CB -0.156 31.549 31.823 -0.198 0.000 1.032 145 V HN 0.312 nan 8.190 nan 0.000 0.478 146 K N 4.012 124.326 120.400 -0.143 0.000 2.143 146 K HA 0.396 4.716 4.320 0.000 0.000 0.272 146 K C -1.170 175.338 176.600 -0.154 0.000 1.001 146 K CA -0.510 55.742 56.287 -0.059 0.000 0.915 146 K CB 1.095 33.581 32.500 -0.024 0.000 1.047 146 K HN 0.661 nan 8.250 nan 0.000 0.458 147 W N 3.821 125.132 121.300 0.018 0.000 2.499 147 W HA 0.304 4.965 4.660 0.000 0.000 0.320 147 W C -0.467 176.071 176.519 0.033 0.000 1.010 147 W CA -0.757 56.602 57.345 0.023 0.000 1.267 147 W CB 1.388 30.851 29.460 0.005 0.000 1.316 147 W HN 0.209 nan 8.180 nan 0.000 0.431 148 K N 4.193 124.797 120.400 0.340 0.000 2.156 148 K HA 0.520 4.840 4.320 0.000 0.000 0.254 148 K C 0.255 177.002 176.600 0.244 0.000 0.950 148 K CA -0.652 55.765 56.287 0.216 0.000 0.849 148 K CB 2.637 35.214 32.500 0.128 0.000 1.100 148 K HN 0.448 nan 8.250 nan 0.000 0.434 149 I N 0.183 120.842 120.570 0.148 0.000 3.313 149 I HA -0.074 4.097 4.170 0.000 0.000 0.233 149 I C 0.765 176.889 176.117 0.011 0.000 1.050 149 I CA 0.430 61.807 61.300 0.129 0.000 1.499 149 I CB 0.164 38.194 38.000 0.050 0.000 1.373 149 I HN 0.482 nan 8.210 nan 0.000 0.458 150 D N 0.423 120.818 120.400 -0.009 0.000 2.561 150 D HA 0.245 4.885 4.640 0.000 0.000 0.232 150 D C 0.920 177.229 176.300 0.015 0.000 1.198 150 D CA 0.600 54.608 54.000 0.012 0.000 0.826 150 D CB 0.615 41.487 40.800 0.120 0.000 0.992 150 D HN 0.622 nan 8.370 nan 0.000 0.490 151 G N 0.080 108.896 108.800 0.026 0.000 2.316 151 G HA2 -0.226 3.734 3.960 0.000 0.000 0.203 151 G HA3 -0.226 3.734 3.960 0.000 0.000 0.203 151 G C 0.450 175.372 174.900 0.038 0.000 0.999 151 G CA 0.135 45.253 45.100 0.029 0.000 0.649 151 G HN 0.406 nan 8.290 nan 0.000 0.489 152 S N 0.461 116.185 115.700 0.040 0.000 2.541 152 S HA 0.618 5.088 4.470 0.000 0.000 0.283 152 S C 0.040 174.677 174.600 0.061 0.000 1.196 152 S CA 0.300 58.526 58.200 0.043 0.000 1.062 152 S CB 2.228 65.449 63.200 0.035 0.000 1.009 152 S HN 0.910 nan 8.310 nan 0.000 0.502 153 E N 2.004 122.245 120.200 0.068 0.000 2.529 153 E HA -0.030 4.320 4.350 0.000 0.000 0.259 153 E C -0.017 176.638 176.600 0.092 0.000 0.966 153 E CA -0.147 56.311 56.400 0.096 0.000 0.937 153 E CB 0.470 30.218 29.700 0.079 0.000 0.923 153 E HN 0.647 nan 8.360 nan 0.000 0.468 154 R N 3.818 124.396 120.500 0.129 0.000 2.346 154 R HA 0.089 4.429 4.340 0.000 0.000 0.311 154 R C 0.346 176.700 176.300 0.090 0.000 0.983 154 R CA -0.268 55.875 56.100 0.073 0.000 0.880 154 R CB 0.969 31.270 30.300 0.002 0.000 1.100 154 R HN 0.783 nan 8.270 nan 0.000 0.453 155 Q N 1.777 121.604 119.800 0.046 0.000 2.317 155 Q HA 0.112 4.453 4.340 0.000 0.000 0.220 155 Q C -0.732 175.282 176.000 0.023 0.000 0.873 155 Q CA 0.082 55.920 55.803 0.059 0.000 0.936 155 Q CB 0.555 29.323 28.738 0.051 0.000 1.105 155 Q HN 0.636 nan 8.270 nan 0.000 0.520 156 N N -1.964 116.720 118.700 -0.026 0.000 2.242 156 N HA 0.380 5.121 4.740 0.000 0.000 0.292 156 N C 0.137 175.589 175.510 -0.097 0.000 1.125 156 N CA -0.018 53.006 53.050 -0.043 0.000 0.783 156 N CB 1.653 40.125 38.487 -0.025 0.000 1.558 156 N HN 0.080 nan 8.380 nan 0.000 0.472 157 G N -0.499 108.244 108.800 -0.096 0.000 2.175 157 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 157 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 157 G C -0.527 174.264 174.900 -0.181 0.000 0.982 157 G CA 0.263 45.279 45.100 -0.141 0.000 0.641 157 G HN 0.921 nan 8.290 nan 0.000 0.527 158 V N 0.160 119.994 119.914 -0.135 0.000 2.313 158 V HA 0.761 4.881 4.120 0.000 0.000 0.278 158 V C 0.282 176.380 176.094 0.007 0.000 1.017 158 V CA -0.812 61.425 62.300 -0.104 0.000 0.823 158 V CB 1.510 33.316 31.823 -0.030 0.000 1.010 158 V HN 0.273 nan 8.190 nan 0.000 0.443 159 L N 4.932 126.158 121.223 0.005 0.000 2.325 159 L HA 0.614 4.955 4.340 0.000 0.000 0.281 159 L C -0.237 176.664 176.870 0.051 0.000 1.004 159 L CA -0.299 54.564 54.840 0.037 0.000 0.823 159 L CB 1.884 43.952 42.059 0.015 0.000 1.236 159 L HN 0.596 nan 8.230 nan 0.000 0.415 160 N N 1.367 120.110 118.700 0.072 0.000 2.485 160 N HA 0.598 5.338 4.740 0.000 0.000 0.280 160 N C -0.822 174.726 175.510 0.065 0.000 1.205 160 N CA -0.469 52.588 53.050 0.011 0.000 0.959 160 N CB 2.063 40.524 38.487 -0.043 0.000 1.206 160 N HN 0.455 nan 8.380 nan 0.000 0.545 161 S N -0.342 115.349 115.700 -0.016 0.000 2.542 161 S HA 0.451 4.921 4.470 0.000 0.000 0.276 161 S C -2.206 172.429 174.600 0.059 0.000 1.148 161 S CA -0.767 57.496 58.200 0.106 0.000 0.886 161 S CB 0.644 63.885 63.200 0.067 0.000 1.109 161 S HN 0.454 nan 8.310 nan 0.000 0.458 162 W N 3.231 124.575 121.300 0.074 0.000 2.619 162 W HA 0.352 5.013 4.660 0.000 0.000 0.327 162 W C 0.199 176.764 176.519 0.076 0.000 1.027 162 W CA -0.411 56.988 57.345 0.090 0.000 1.233 162 W CB 1.945 31.445 29.460 0.067 0.000 1.370 162 W HN 0.669 nan 8.180 nan 0.000 0.453 163 T N 3.362 118.056 114.554 0.232 0.000 2.898 163 T HA 0.033 4.383 4.350 0.000 0.000 0.301 163 T C 0.268 175.083 174.700 0.192 0.000 1.049 163 T CA 0.185 62.371 62.100 0.143 0.000 1.095 163 T CB 0.446 69.336 68.868 0.036 0.000 0.976 163 T HN 0.249 nan 8.240 nan 0.000 0.539 164 D N 2.031 122.500 120.400 0.115 0.000 2.377 164 D HA 0.082 4.722 4.640 0.000 0.000 0.245 164 D C 0.484 176.793 176.300 0.016 0.000 1.196 164 D CA -0.197 53.875 54.000 0.121 0.000 0.962 164 D CB 0.625 41.461 40.800 0.061 0.000 1.127 164 D HN 0.543 nan 8.370 nan 0.000 0.471 165 Q N 0.707 120.457 119.800 -0.082 0.000 2.375 165 Q HA -0.151 4.190 4.340 0.000 0.000 0.344 165 Q C -0.432 175.454 176.000 -0.189 0.000 1.169 165 Q CA 0.903 56.524 55.803 -0.304 0.000 1.035 165 Q CB 0.164 28.746 28.738 -0.261 0.000 1.222 165 Q HN 0.349 nan 8.270 nan 0.000 0.412 166 D N 0.310 120.583 120.400 -0.211 0.000 2.393 166 D HA 0.081 4.721 4.640 0.000 0.000 0.232 166 D C 0.566 176.804 176.300 -0.104 0.000 1.192 166 D CA 0.146 54.064 54.000 -0.137 0.000 0.882 166 D CB 0.544 41.264 40.800 -0.133 0.000 1.038 166 D HN 0.455 nan 8.370 nan 0.000 0.499 167 S N 4.050 119.704 115.700 -0.076 0.000 2.509 167 S HA -0.368 4.103 4.470 0.000 0.000 0.285 167 S C 1.665 176.236 174.600 -0.048 0.000 1.185 167 S CA 1.319 59.488 58.200 -0.052 0.000 1.152 167 S CB -0.400 62.778 63.200 -0.037 0.000 1.088 167 S HN 0.556 nan 8.310 nan 0.000 0.446 168 K N 1.204 121.573 120.400 -0.052 0.000 2.167 168 K HA 0.107 4.427 4.320 0.000 0.000 0.203 168 K C 0.485 177.052 176.600 -0.057 0.000 1.052 168 K CA 1.104 57.364 56.287 -0.045 0.000 0.956 168 K CB -0.338 32.137 32.500 -0.041 0.000 0.735 168 K HN 0.661 nan 8.250 nan 0.000 0.451 169 D N -0.168 120.185 120.400 -0.079 0.000 2.826 169 D HA -0.052 4.589 4.640 0.000 0.000 0.239 169 D C -0.907 175.314 176.300 -0.132 0.000 1.329 169 D CA -0.258 53.687 54.000 -0.093 0.000 0.854 169 D CB 0.036 40.790 40.800 -0.076 0.000 1.494 169 D HN -0.073 nan 8.370 nan 0.000 0.540 170 S N 1.043 116.649 115.700 -0.157 0.000 3.527 170 S HA 0.132 4.602 4.470 0.000 0.000 0.190 170 S C 0.394 174.826 174.600 -0.279 0.000 0.886 170 S CA 0.035 58.109 58.200 -0.211 0.000 1.270 170 S CB -1.453 61.623 63.200 -0.208 0.000 1.507 170 S HN 0.452 nan 8.310 nan 0.000 0.517 171 T N 0.065 114.456 114.554 -0.272 0.000 2.829 171 T HA 0.563 4.913 4.350 0.000 0.000 0.280 171 T C -0.381 174.067 174.700 -0.419 0.000 0.999 171 T CA -0.860 61.086 62.100 -0.257 0.000 0.983 171 T CB 0.471 69.235 68.868 -0.174 0.000 0.968 171 T HN 0.332 nan 8.240 nan 0.000 0.446 172 Y N 0.946 121.065 120.300 -0.302 0.000 2.314 172 Y HA 0.515 5.065 4.550 0.000 0.000 0.334 172 Y C 1.057 176.389 175.900 -0.947 0.000 1.266 172 Y CA -0.369 57.435 58.100 -0.493 0.000 1.391 172 Y CB 0.916 39.188 38.460 -0.313 0.000 1.306 172 Y HN 0.660 nan 8.280 nan 0.000 0.558 173 S N 3.323 118.824 115.700 -0.331 0.000 2.548 173 S HA 0.581 5.051 4.470 0.000 0.000 0.276 173 S C -1.155 173.462 174.600 0.029 0.000 1.129 173 S CA -0.882 57.228 58.200 -0.150 0.000 0.931 173 S CB 1.585 64.727 63.200 -0.097 0.000 1.068 173 S HN 0.585 nan 8.310 nan 0.000 0.480 174 M N 2.969 122.650 119.600 0.136 0.000 2.572 174 M HA 0.646 5.126 4.480 0.000 0.000 0.299 174 M C -1.433 174.782 176.300 -0.142 0.000 1.205 174 M CA -0.493 54.647 55.300 -0.268 0.000 0.876 174 M CB 2.099 34.215 32.600 -0.807 0.000 1.728 174 M HN 0.735 nan 8.290 nan 0.000 0.458 175 S N 2.071 117.666 115.700 -0.176 0.000 2.614 175 S HA 0.654 5.125 4.470 0.000 0.000 0.288 175 S C -1.269 173.317 174.600 -0.024 0.000 1.137 175 S CA -0.493 57.732 58.200 0.041 0.000 0.992 175 S CB 1.695 65.047 63.200 0.254 0.000 1.026 175 S HN 0.643 nan 8.310 nan 0.000 0.486 176 S N 2.469 118.185 115.700 0.027 0.000 2.451 176 S HA 0.702 5.172 4.470 0.000 0.000 0.301 176 S C -0.683 174.042 174.600 0.208 0.000 1.116 176 S CA -0.493 57.792 58.200 0.143 0.000 1.093 176 S CB 1.209 64.550 63.200 0.234 0.000 1.017 176 S HN 0.824 nan 8.310 nan 0.000 0.482 177 T N 3.957 118.581 114.554 0.117 0.000 2.809 177 T HA 0.371 4.721 4.350 0.000 0.000 0.296 177 T C -0.445 174.140 174.700 -0.190 0.000 1.015 177 T CA -0.424 61.663 62.100 -0.021 0.000 0.954 177 T CB 0.635 69.455 68.868 -0.080 0.000 0.950 177 T HN 0.474 nan 8.240 nan 0.000 0.450 178 L N 3.577 124.497 121.223 -0.505 0.000 2.283 178 L HA 0.410 4.750 4.340 0.000 0.000 0.287 178 L C -0.116 176.451 176.870 -0.505 0.000 1.073 178 L CA -0.046 54.333 54.840 -0.768 0.000 0.822 178 L CB 0.594 41.766 42.059 -1.479 0.000 1.186 178 L HN 0.587 nan 8.230 nan 0.000 0.436 179 T N 5.913 120.259 114.554 -0.346 0.000 2.771 179 T HA 0.670 5.020 4.350 0.000 0.000 0.281 179 T C -0.345 174.229 174.700 -0.209 0.000 0.982 179 T CA -0.293 61.657 62.100 -0.250 0.000 0.978 179 T CB 0.948 69.713 68.868 -0.172 0.000 0.930 179 T HN 0.423 nan 8.240 nan 0.000 0.447 180 L N 1.499 122.611 121.223 -0.185 0.000 2.461 180 L HA 0.796 5.137 4.340 0.000 0.000 0.242 180 L C -0.020 176.817 176.870 -0.054 0.000 1.143 180 L CA -1.280 53.496 54.840 -0.107 0.000 0.984 180 L CB 0.541 42.546 42.059 -0.090 0.000 1.573 180 L HN 0.403 nan 8.230 nan 0.000 0.404 181 T N -2.274 112.287 114.554 0.012 0.000 2.902 181 T HA 0.338 4.688 4.350 0.000 0.000 0.283 181 T C 0.656 175.418 174.700 0.104 0.000 1.009 181 T CA -0.765 61.356 62.100 0.036 0.000 1.051 181 T CB 2.034 70.926 68.868 0.039 0.000 0.999 181 T HN 0.691 nan 8.240 nan 0.000 0.474 182 K N 1.149 121.607 120.400 0.098 0.000 1.990 182 K HA -0.296 4.024 4.320 0.000 0.000 0.225 182 K C 1.394 178.101 176.600 0.179 0.000 1.053 182 K CA 2.481 58.867 56.287 0.165 0.000 0.982 182 K CB -0.558 32.004 32.500 0.104 0.000 0.734 182 K HN 0.644 nan 8.250 nan 0.000 0.448 183 D N 0.184 120.648 120.400 0.106 0.000 2.248 183 D HA -0.236 4.404 4.640 0.000 0.000 0.189 183 D C 1.752 178.112 176.300 0.099 0.000 1.011 183 D CA 1.981 56.029 54.000 0.080 0.000 0.868 183 D CB -0.166 40.667 40.800 0.055 0.000 0.931 183 D HN 0.540 nan 8.370 nan 0.000 0.449 184 E N -1.516 118.761 120.200 0.128 0.000 2.478 184 E HA -0.127 4.223 4.350 0.000 0.000 0.194 184 E C 1.624 178.373 176.600 0.248 0.000 1.045 184 E CA -0.006 56.486 56.400 0.154 0.000 0.868 184 E CB 0.032 29.801 29.700 0.115 0.000 0.885 184 E HN 0.439 nan 8.360 nan 0.000 0.505 185 Y N 1.329 121.707 120.300 0.131 0.000 2.347 185 Y HA 0.144 4.694 4.550 0.000 0.000 0.294 185 Y C 1.223 177.267 175.900 0.240 0.000 1.117 185 Y CA 1.295 59.522 58.100 0.212 0.000 1.184 185 Y CB 0.210 38.753 38.460 0.138 0.000 1.047 185 Y HN -0.018 nan 8.280 nan 0.000 0.546 186 E N 0.140 120.282 120.200 -0.096 0.000 2.489 186 E HA 0.046 4.396 4.350 0.000 0.000 0.193 186 E C 1.588 178.108 176.600 -0.133 0.000 1.057 186 E CA -0.054 56.195 56.400 -0.252 0.000 0.866 186 E CB 0.029 29.647 29.700 -0.138 0.000 0.916 186 E HN 0.444 nan 8.360 nan 0.000 0.500 187 R N 0.442 120.925 120.500 -0.028 0.000 2.339 187 R HA 0.054 4.394 4.340 0.000 0.000 0.199 187 R C 0.602 176.732 176.300 -0.283 0.000 1.018 187 R CA 0.635 56.681 56.100 -0.090 0.000 1.036 187 R CB 0.032 30.337 30.300 0.008 0.000 0.899 187 R HN 0.231 nan 8.270 nan 0.000 0.473 188 H N -2.287 116.672 119.070 -0.184 0.000 2.959 188 H HA 0.216 4.772 4.556 0.000 0.000 0.296 188 H C 0.112 175.171 175.328 -0.449 0.000 1.421 188 H CA -0.723 55.166 56.048 -0.265 0.000 1.206 188 H CB 1.680 31.303 29.762 -0.233 0.000 1.891 188 H HN -0.105 nan 8.280 nan 0.000 0.573 189 N N -0.240 118.243 118.700 -0.360 0.000 3.400 189 N HA -0.096 4.644 4.740 0.000 0.000 0.246 189 N C 0.042 175.159 175.510 -0.654 0.000 1.034 189 N CA 0.356 53.114 53.050 -0.487 0.000 1.158 189 N CB 0.396 38.711 38.487 -0.286 0.000 1.349 189 N HN 0.395 nan 8.380 nan 0.000 0.865 190 S N 0.689 116.137 115.700 -0.419 0.000 2.596 190 S HA 0.018 4.488 4.470 0.000 0.000 0.298 190 S C -0.977 173.374 174.600 -0.415 0.000 1.255 190 S CA -0.073 57.920 58.200 -0.345 0.000 1.083 190 S CB -0.839 62.272 63.200 -0.149 0.000 0.837 190 S HN 0.313 nan 8.310 nan 0.000 0.499 191 Y N 3.419 123.578 120.300 -0.235 0.000 2.426 191 Y HA 0.307 4.857 4.550 0.000 0.000 0.325 191 Y C 0.598 176.566 175.900 0.113 0.000 0.989 191 Y CA -1.074 56.981 58.100 -0.074 0.000 1.284 191 Y CB 1.738 40.063 38.460 -0.225 0.000 1.104 191 Y HN 0.647 nan 8.280 nan 0.000 0.481 192 T N 1.458 116.222 114.554 0.351 0.000 2.950 192 T HA 0.528 4.878 4.350 0.000 0.000 0.288 192 T C -1.109 173.679 174.700 0.147 0.000 1.035 192 T CA -0.722 61.504 62.100 0.211 0.000 1.028 192 T CB 1.931 70.876 68.868 0.129 0.000 1.109 192 T HN 0.639 nan 8.240 nan 0.000 0.514 193 c N 2.400 120.953 118.600 -0.078 0.000 2.817 193 c HA 0.571 5.141 4.570 0.000 0.000 0.385 193 c C -1.570 172.326 174.090 -0.324 0.000 1.050 193 c CA -0.492 55.560 56.329 -0.462 0.000 1.245 193 c CB -0.246 41.875 42.510 -0.649 0.000 1.706 193 c HN 1.022 nan 8.230 nan 0.000 0.488 194 E N 4.826 124.833 120.200 -0.323 0.000 2.914 194 E HA 0.518 4.868 4.350 0.000 0.000 0.246 194 E C -0.011 176.494 176.600 -0.158 0.000 1.146 194 E CA -0.414 55.879 56.400 -0.180 0.000 0.803 194 E CB 1.288 30.930 29.700 -0.096 0.000 1.409 194 E HN 0.977 nan 8.360 nan 0.000 0.392 195 A N 2.351 125.071 122.820 -0.167 0.000 2.580 195 A HA 0.153 4.473 4.320 0.000 0.000 0.244 195 A C 0.172 177.706 177.584 -0.083 0.000 1.045 195 A CA 0.378 52.331 52.037 -0.140 0.000 0.761 195 A CB -0.030 18.879 19.000 -0.151 0.000 0.962 195 A HN 0.438 nan 8.150 nan 0.000 0.512 196 T N 3.939 118.456 114.554 -0.060 0.000 3.009 196 T HA 0.267 4.617 4.350 0.000 0.000 0.346 196 T C -0.366 174.326 174.700 -0.013 0.000 1.092 196 T CA -0.238 61.845 62.100 -0.028 0.000 1.080 196 T CB 0.028 68.879 68.868 -0.029 0.000 1.037 196 T HN 0.760 nan 8.240 nan 0.000 0.487 197 H N 2.979 121.993 119.070 -0.094 0.000 2.511 197 H HA 0.245 4.801 4.556 0.000 0.000 0.346 197 H C 1.323 176.635 175.328 -0.026 0.000 1.128 197 H CA -0.301 55.698 56.048 -0.083 0.000 1.342 197 H CB 1.293 30.986 29.762 -0.115 0.000 1.470 197 H HN 0.547 nan 8.280 nan 0.000 0.546 198 K N 2.423 122.406 120.400 -0.694 0.000 2.173 198 K HA -0.213 4.107 4.320 0.000 0.000 0.207 198 K C 1.575 178.085 176.600 -0.150 0.000 1.046 198 K CA 2.024 58.072 56.287 -0.398 0.000 0.929 198 K CB -0.182 32.064 32.500 -0.423 0.000 0.720 198 K HN 0.561 nan 8.250 nan 0.000 0.453 199 T N -0.389 114.200 114.554 0.058 0.000 2.881 199 T HA -0.055 4.295 4.350 0.000 0.000 0.270 199 T C 0.580 175.373 174.700 0.156 0.000 1.068 199 T CA 1.119 63.397 62.100 0.298 0.000 1.131 199 T CB -0.052 69.167 68.868 0.586 0.000 0.871 199 T HN 0.278 nan 8.240 nan 0.000 0.479 200 S N -1.590 114.179 115.700 0.115 0.000 2.595 200 S HA 0.473 4.943 4.470 0.000 0.000 0.281 200 S C 1.010 175.626 174.600 0.028 0.000 1.117 200 S CA -0.523 57.713 58.200 0.061 0.000 0.873 200 S CB 1.749 64.985 63.200 0.059 0.000 1.108 200 S HN 0.269 nan 8.310 nan 0.000 0.477 201 T N 1.671 116.236 114.554 0.018 0.000 2.809 201 T HA 0.044 4.394 4.350 0.000 0.000 0.260 201 T C 0.736 175.440 174.700 0.006 0.000 1.039 201 T CA 0.686 62.789 62.100 0.007 0.000 1.141 201 T CB -0.370 68.501 68.868 0.005 0.000 0.869 201 T HN 0.541 nan 8.240 nan 0.000 0.437 202 S N 3.984 119.691 115.700 0.010 0.000 2.507 202 S HA 0.149 4.619 4.470 0.000 0.000 0.299 202 S C -2.004 172.600 174.600 0.006 0.000 1.214 202 S CA -0.909 57.295 58.200 0.008 0.000 1.137 202 S CB 0.032 63.238 63.200 0.010 0.000 1.009 202 S HN 0.366 nan 8.310 nan 0.000 0.512 203 P HA 0.209 nan 4.420 nan 0.000 0.272 203 P C -0.369 176.922 177.300 -0.015 0.000 1.230 203 P CA -0.486 62.606 63.100 -0.012 0.000 0.788 203 P CB 0.487 32.173 31.700 -0.023 0.000 0.949 204 I N 0.729 121.285 120.570 -0.025 0.000 2.342 204 I HA 0.262 4.432 4.170 0.000 0.000 0.291 204 I C 0.395 176.488 176.117 -0.042 0.000 1.010 204 I CA -0.939 60.346 61.300 -0.024 0.000 1.308 204 I CB 1.064 39.052 38.000 -0.020 0.000 1.400 204 I HN 0.024 nan 8.210 nan 0.000 0.488 205 V N 7.435 127.332 119.914 -0.028 0.000 2.370 205 V HA 0.325 4.445 4.120 0.000 0.000 0.279 205 V C 0.058 176.143 176.094 -0.015 0.000 1.029 205 V CA -0.475 61.807 62.300 -0.029 0.000 0.870 205 V CB 1.277 33.094 31.823 -0.010 0.000 0.984 205 V HN 0.634 nan 8.190 nan 0.000 0.451 206 K N 3.977 124.364 120.400 -0.021 0.000 2.376 206 K HA 0.579 4.899 4.320 0.000 0.000 0.257 206 K C -0.437 176.204 176.600 0.067 0.000 0.939 206 K CA -0.196 56.098 56.287 0.010 0.000 0.809 206 K CB 2.038 34.533 32.500 -0.009 0.000 1.121 206 K HN 0.681 nan 8.250 nan 0.000 0.425 207 S N 2.664 118.433 115.700 0.115 0.000 2.751 207 S HA 0.881 5.351 4.470 0.000 0.000 0.310 207 S C -1.337 173.473 174.600 0.351 0.000 1.128 207 S CA -0.604 57.721 58.200 0.208 0.000 0.931 207 S CB 0.893 64.163 63.200 0.117 0.000 1.177 207 S HN 0.492 nan 8.310 nan 0.000 0.530 208 F N -0.034 119.976 119.950 0.100 0.000 2.746 208 F HA 0.588 5.115 4.527 0.000 0.000 0.311 208 F C -1.756 174.102 175.800 0.097 0.000 1.135 208 F CA -1.037 57.015 58.000 0.088 0.000 0.954 208 F CB 0.363 39.418 39.000 0.092 0.000 1.276 208 F HN 0.482 nan 8.300 nan 0.000 0.440 209 N N 2.397 121.008 118.700 -0.148 0.000 2.466 209 N HA 0.424 5.164 4.740 0.000 0.000 0.294 209 N C 0.526 175.911 175.510 -0.210 0.000 1.129 209 N CA -0.741 52.146 53.050 -0.271 0.000 0.931 209 N CB 2.092 40.504 38.487 -0.126 0.000 1.193 209 N HN 0.677 nan 8.380 nan 0.000 0.500 210 R N 1.446 121.783 120.500 -0.271 0.000 2.065 210 R HA -0.043 4.297 4.340 0.000 0.000 0.224 210 R C 1.549 177.836 176.300 -0.022 0.000 1.161 210 R CA 1.212 57.237 56.100 -0.125 0.000 0.923 210 R CB -0.616 29.502 30.300 -0.304 0.000 0.822 210 R HN 0.750 nan 8.270 nan 0.000 0.437 211 N N 1.116 119.771 118.700 -0.075 0.000 2.091 211 N HA -0.198 4.542 4.740 0.000 0.000 0.193 211 N C -0.352 175.154 175.510 -0.007 0.000 1.021 211 N CA 1.266 54.293 53.050 -0.039 0.000 0.862 211 N CB 0.043 38.491 38.487 -0.065 0.000 1.018 211 N HN 0.337 nan 8.380 nan 0.000 0.429 212 E N 0.000 120.192 120.200 -0.013 0.000 2.725 212 E HA 0.000 4.350 4.350 0.000 0.000 0.291 212 E CA 0.000 56.410 56.400 0.017 0.000 0.976 212 E CB 0.000 29.732 29.700 0.053 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440