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 1fgn_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYASLGERVT ITcKASQDIR KYLNWYQQKP WKSPKTLIYY DATA SEQUENCE ATSLADGVPS RFSGSGSGQD YSLTISSLES DDTATYYcLQ HGESPYTFGG DATA SEQUENCE GTKLEINRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.024 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.809 40.800 0.016 0.000 0.688 2 I N 2.119 122.705 120.570 0.028 0.000 2.307 2 I HA 0.423 4.569 4.170 -0.039 0.000 0.289 2 I C -0.605 175.529 176.117 0.029 0.000 1.021 2 I CA -0.501 60.815 61.300 0.027 0.000 1.224 2 I CB 1.022 39.036 38.000 0.024 0.000 1.376 2 I HN 0.033 nan 8.210 nan 0.000 0.470 3 K N 8.001 128.420 120.400 0.032 0.000 2.258 3 K HA 0.431 4.728 4.320 -0.039 0.000 0.284 3 K C -0.947 175.677 176.600 0.040 0.000 1.051 3 K CA -0.554 55.756 56.287 0.038 0.000 0.923 3 K CB 0.625 33.148 32.500 0.038 0.000 1.046 3 K HN 0.605 nan 8.250 nan 0.000 0.474 4 M N 3.177 122.804 119.600 0.044 0.000 2.180 4 M HA 0.201 4.658 4.480 -0.039 0.000 0.350 4 M C -0.568 175.772 176.300 0.067 0.000 1.125 4 M CA -0.327 54.999 55.300 0.044 0.000 1.031 4 M CB 1.316 33.933 32.600 0.027 0.000 1.623 4 M HN 0.498 nan 8.290 nan 0.000 0.451 5 T N 3.349 117.947 114.554 0.073 0.000 2.772 5 T HA 0.401 4.727 4.350 -0.039 0.000 0.288 5 T C -0.196 174.568 174.700 0.107 0.000 0.994 5 T CA -0.483 61.668 62.100 0.085 0.000 0.951 5 T CB 1.420 70.333 68.868 0.075 0.000 0.933 5 T HN 0.532 nan 8.240 nan 0.000 0.447 6 Q N 2.003 121.875 119.800 0.119 0.000 2.256 6 Q HA 0.643 4.960 4.340 -0.039 0.000 0.257 6 Q C -1.019 175.059 176.000 0.129 0.000 0.936 6 Q CA -0.544 55.350 55.803 0.152 0.000 0.903 6 Q CB 0.971 29.813 28.738 0.173 0.000 1.263 6 Q HN 0.714 nan 8.270 nan 0.000 0.440 7 S N 4.213 119.994 115.700 0.136 0.000 2.546 7 S HA 0.577 5.023 4.470 -0.039 0.000 0.272 7 S C -2.641 172.010 174.600 0.086 0.000 1.140 7 S CA -1.091 57.168 58.200 0.097 0.000 0.920 7 S CB 1.842 65.091 63.200 0.081 0.000 1.083 7 S HN 0.526 nan 8.310 nan 0.000 0.476 8 P HA 0.440 nan 4.420 nan 0.000 0.293 8 P C 0.273 177.610 177.300 0.062 0.000 1.304 8 P CA -0.547 62.589 63.100 0.058 0.000 0.767 8 P CB 0.883 32.612 31.700 0.049 0.000 1.247 9 S N -1.120 114.615 115.700 0.058 0.000 2.388 9 S HA 0.037 4.483 4.470 -0.039 0.000 0.223 9 S C 0.965 175.587 174.600 0.037 0.000 1.034 9 S CA 0.858 59.089 58.200 0.053 0.000 0.963 9 S CB -0.297 62.935 63.200 0.054 0.000 0.827 9 S HN 0.756 nan 8.310 nan 0.000 0.481 10 S N 0.609 116.332 115.700 0.037 0.000 2.541 10 S HA 0.763 5.209 4.470 -0.039 0.000 0.271 10 S C -0.786 173.818 174.600 0.007 0.000 1.133 10 S CA -1.113 57.087 58.200 -0.000 0.000 0.876 10 S CB 1.879 65.078 63.200 -0.002 0.000 1.105 10 S HN 0.345 nan 8.310 nan 0.000 0.470 11 M N 0.598 120.142 119.600 -0.095 0.000 2.569 11 M HA 0.686 5.142 4.480 -0.039 0.000 0.279 11 M C -2.328 173.839 176.300 -0.222 0.000 1.253 11 M CA -0.907 54.373 55.300 -0.033 0.000 0.867 11 M CB 1.497 34.101 32.600 0.008 0.000 1.727 11 M HN 0.623 nan 8.290 nan 0.000 0.467 12 Y N 0.476 120.802 120.300 0.045 0.000 2.393 12 Y HA 0.912 5.438 4.550 -0.039 0.000 0.341 12 Y C -0.248 175.672 175.900 0.034 0.000 0.988 12 Y CA -0.676 57.461 58.100 0.062 0.000 1.078 12 Y CB 2.314 40.823 38.460 0.082 0.000 1.203 12 Y HN 1.002 nan 8.280 nan 0.000 0.453 13 A N 1.109 124.016 122.820 0.145 0.000 2.594 13 A HA 0.791 5.087 4.320 -0.039 0.000 0.295 13 A C -1.093 176.521 177.584 0.050 0.000 1.071 13 A CA -0.853 51.226 52.037 0.071 0.000 0.685 13 A CB 1.137 20.141 19.000 0.007 0.000 1.285 13 A HN 0.563 nan 8.150 nan 0.000 0.405 14 S N 0.602 116.318 115.700 0.025 0.000 2.646 14 S HA 0.580 5.027 4.470 -0.039 0.000 0.276 14 S C 0.263 174.850 174.600 -0.022 0.000 1.222 14 S CA -0.611 57.591 58.200 0.004 0.000 1.014 14 S CB 0.668 63.871 63.200 0.005 0.000 0.991 14 S HN 0.581 nan 8.310 nan 0.000 0.533 15 L N 1.642 122.845 121.223 -0.034 0.000 2.506 15 L HA 0.213 4.530 4.340 -0.039 0.000 0.281 15 L C 1.542 178.387 176.870 -0.041 0.000 1.228 15 L CA 0.626 55.441 54.840 -0.042 0.000 0.850 15 L CB -0.355 41.677 42.059 -0.045 0.000 1.110 15 L HN 1.091 nan 8.230 nan 0.000 0.496 16 G N 1.658 110.427 108.800 -0.050 0.000 2.168 16 G HA2 -0.290 3.646 3.960 -0.039 0.000 0.257 16 G HA3 -0.290 3.646 3.960 -0.039 0.000 0.257 16 G C 0.115 174.983 174.900 -0.054 0.000 0.997 16 G CA 0.469 45.538 45.100 -0.051 0.000 0.708 16 G HN 0.702 nan 8.290 nan 0.000 0.520 17 E N -0.465 119.700 120.200 -0.059 0.000 2.227 17 E HA 0.584 4.910 4.350 -0.039 0.000 0.268 17 E C 0.477 177.025 176.600 -0.086 0.000 0.990 17 E CA -1.164 55.202 56.400 -0.058 0.000 0.856 17 E CB 0.714 30.389 29.700 -0.041 0.000 1.159 17 E HN 0.305 nan 8.360 nan 0.000 0.401 18 R N 2.631 123.080 120.500 -0.084 0.000 2.312 18 R HA 0.381 4.698 4.340 -0.039 0.000 0.311 18 R C -1.421 174.811 176.300 -0.114 0.000 1.004 18 R CA -0.452 55.583 56.100 -0.110 0.000 0.902 18 R CB 0.978 31.221 30.300 -0.094 0.000 1.073 18 R HN 0.277 nan 8.270 nan 0.000 0.457 19 V N 3.112 122.932 119.914 -0.157 0.000 2.715 19 V HA 0.487 4.584 4.120 -0.039 0.000 0.310 19 V C -0.484 175.496 176.094 -0.189 0.000 1.054 19 V CA -0.580 61.621 62.300 -0.165 0.000 0.928 19 V CB 2.433 34.135 31.823 -0.200 0.000 1.007 19 V HN 0.878 nan 8.190 nan 0.000 0.437 20 T N 4.865 119.323 114.554 -0.161 0.000 2.928 20 T HA 0.637 4.964 4.350 -0.039 0.000 0.296 20 T C -0.693 173.920 174.700 -0.145 0.000 1.000 20 T CA -0.171 61.830 62.100 -0.164 0.000 0.989 20 T CB 1.125 69.926 68.868 -0.112 0.000 1.005 20 T HN 0.364 nan 8.240 nan 0.000 0.442 21 I N 2.246 122.696 120.570 -0.200 0.000 2.493 21 I HA 0.505 4.651 4.170 -0.039 0.000 0.298 21 I C 0.227 176.347 176.117 0.005 0.000 0.998 21 I CA -0.629 60.604 61.300 -0.112 0.000 1.137 21 I CB 2.132 40.019 38.000 -0.188 0.000 1.310 21 I HN 0.483 nan 8.210 nan 0.000 0.445 22 T N 3.631 118.279 114.554 0.155 0.000 2.856 22 T HA 0.463 4.789 4.350 -0.039 0.000 0.283 22 T C -1.096 173.818 174.700 0.357 0.000 1.008 22 T CA -0.390 61.855 62.100 0.241 0.000 0.997 22 T CB 1.435 70.382 68.868 0.133 0.000 0.992 22 T HN 0.528 nan 8.240 nan 0.000 0.454 23 c N 2.822 121.651 118.600 0.381 0.000 2.551 23 c HA 0.619 5.166 4.570 -0.039 0.000 0.332 23 c C -0.787 173.450 174.090 0.246 0.000 1.139 23 c CA -0.917 55.573 56.329 0.268 0.000 1.328 23 c CB 0.793 43.385 42.510 0.138 0.000 1.903 23 c HN 0.891 nan 8.230 nan 0.000 0.459 24 K N 2.566 123.067 120.400 0.167 0.000 2.378 24 K HA 0.803 5.099 4.320 -0.039 0.000 0.252 24 K C -0.587 176.082 176.600 0.115 0.000 0.931 24 K CA -0.184 56.195 56.287 0.154 0.000 0.794 24 K CB 2.061 34.623 32.500 0.104 0.000 1.181 24 K HN 0.716 nan 8.250 nan 0.000 0.425 25 A N 0.684 123.580 122.820 0.125 0.000 2.281 25 A HA 0.374 4.670 4.320 -0.039 0.000 0.329 25 A C 0.793 178.417 177.584 0.065 0.000 1.122 25 A CA -0.553 51.532 52.037 0.079 0.000 0.850 25 A CB 0.757 19.800 19.000 0.073 0.000 1.207 25 A HN 0.788 nan 8.150 nan 0.000 0.495 26 S N -0.681 115.048 115.700 0.048 0.000 2.522 26 S HA 0.126 4.572 4.470 -0.039 0.000 0.227 26 S C 0.470 175.094 174.600 0.039 0.000 0.986 26 S CA 0.728 58.953 58.200 0.041 0.000 0.929 26 S CB -0.500 62.720 63.200 0.035 0.000 0.769 26 S HN 0.921 nan 8.310 nan 0.000 0.529 27 Q N -0.008 119.819 119.800 0.045 0.000 2.522 27 Q HA 0.420 4.736 4.340 -0.039 0.000 0.285 27 Q C -1.976 174.060 176.000 0.059 0.000 0.982 27 Q CA -1.032 54.798 55.803 0.044 0.000 0.805 27 Q CB 0.446 29.205 28.738 0.036 0.000 1.457 27 Q HN -0.013 nan 8.270 nan 0.000 0.394 28 D N 1.789 122.224 120.400 0.058 0.000 2.520 28 D HA -0.027 4.589 4.640 -0.039 0.000 0.243 28 D C 0.583 176.932 176.300 0.082 0.000 1.160 28 D CA 0.293 54.337 54.000 0.074 0.000 0.877 28 D CB 0.539 41.372 40.800 0.055 0.000 1.150 28 D HN 0.600 nan 8.370 nan 0.000 0.494 29 I N 0.033 120.663 120.570 0.100 0.000 3.904 29 I HA 0.257 4.403 4.170 -0.039 0.000 0.333 29 I C 0.407 176.597 176.117 0.121 0.000 1.361 29 I CA -0.697 60.646 61.300 0.070 0.000 1.116 29 I CB -0.231 37.752 38.000 -0.027 0.000 1.028 29 I HN 0.341 nan 8.210 nan 0.000 0.398 30 R N 1.898 122.454 120.500 0.094 0.000 3.641 30 R HA -0.212 4.104 4.340 -0.039 0.000 0.286 30 R C 0.314 176.435 176.300 -0.297 0.000 1.153 30 R CA 0.848 56.958 56.100 0.016 0.000 0.775 30 R CB -2.067 28.346 30.300 0.188 0.000 1.215 30 R HN 0.556 nan 8.270 nan 0.000 0.474 31 K N -2.965 117.289 120.400 -0.245 0.000 3.467 31 K HA -0.232 4.065 4.320 -0.039 0.000 0.309 31 K C -0.899 175.269 176.600 -0.719 0.000 1.350 31 K CA 1.555 57.533 56.287 -0.515 0.000 0.934 31 K CB -1.153 30.820 32.500 -0.878 0.000 1.312 31 K HN 0.344 nan 8.250 nan 0.000 0.461 32 Y N 0.901 121.007 120.300 -0.324 0.000 2.735 32 Y HA 0.385 4.911 4.550 -0.040 0.000 0.354 32 Y C 0.097 175.666 175.900 -0.553 0.000 1.288 32 Y CA -0.356 57.444 58.100 -0.500 0.000 1.836 32 Y CB 0.321 38.354 38.460 -0.711 0.000 1.920 32 Y HN 0.105 nan 8.280 nan 0.000 0.438 33 L N 1.906 122.959 121.223 -0.285 0.000 2.410 33 L HA 0.533 4.849 4.340 -0.039 0.000 0.270 33 L C -1.110 175.662 176.870 -0.163 0.000 0.983 33 L CA -0.333 54.296 54.840 -0.351 0.000 0.822 33 L CB 1.635 43.202 42.059 -0.819 0.000 1.285 33 L HN 0.336 nan 8.230 nan 0.000 0.409 34 N N 2.783 121.369 118.700 -0.191 0.000 2.312 34 N HA 0.551 5.268 4.740 -0.039 0.000 0.296 34 N C -1.918 173.375 175.510 -0.361 0.000 1.193 34 N CA -0.652 52.309 53.050 -0.149 0.000 0.773 34 N CB 1.629 40.062 38.487 -0.090 0.000 1.435 34 N HN 0.391 nan 8.380 nan 0.000 0.484 35 W N 0.976 122.219 121.300 -0.096 0.000 2.702 35 W HA 0.480 5.116 4.660 -0.041 0.000 0.331 35 W C -1.015 175.401 176.519 -0.171 0.000 1.049 35 W CA -0.425 56.929 57.345 0.015 0.000 1.230 35 W CB 0.923 30.428 29.460 0.075 0.000 1.408 35 W HN 0.368 nan 8.180 nan 0.000 0.492 36 Y N 1.077 121.629 120.300 0.420 0.000 2.536 36 Y HA 0.380 4.905 4.550 -0.041 0.000 0.347 36 Y C -0.203 175.858 175.900 0.268 0.000 1.000 36 Y CA -1.302 56.977 58.100 0.298 0.000 1.051 36 Y CB 2.442 41.079 38.460 0.295 0.000 1.259 36 Y HN 0.308 nan 8.280 nan 0.000 0.468 37 Q N 2.619 122.568 119.800 0.248 0.000 2.330 37 Q HA 0.374 4.690 4.340 -0.039 0.000 0.269 37 Q C -1.587 174.422 176.000 0.016 0.000 1.022 37 Q CA -0.876 54.894 55.803 -0.055 0.000 0.796 37 Q CB 1.841 30.461 28.738 -0.197 0.000 1.271 37 Q HN 0.776 nan 8.270 nan 0.000 0.450 38 Q N 3.701 123.487 119.800 -0.023 0.000 2.341 38 Q HA 0.309 4.625 4.340 -0.039 0.000 0.268 38 Q C -1.160 174.837 176.000 -0.006 0.000 1.013 38 Q CA -0.760 55.068 55.803 0.043 0.000 0.798 38 Q CB 1.119 29.951 28.738 0.157 0.000 1.253 38 Q HN 0.383 nan 8.270 nan 0.000 0.457 39 K N 4.300 124.708 120.400 0.014 0.000 2.174 39 K HA 0.342 4.638 4.320 -0.039 0.000 0.275 39 K C -2.497 174.162 176.600 0.099 0.000 1.015 39 K CA -2.014 54.295 56.287 0.036 0.000 0.933 39 K CB 0.980 33.502 32.500 0.035 0.000 1.025 39 K HN 0.513 nan 8.250 nan 0.000 0.463 40 P HA -0.132 nan 4.420 nan 0.000 0.255 40 P C -0.941 176.615 177.300 0.427 0.000 1.161 40 P CA 0.438 63.720 63.100 0.302 0.000 0.768 40 P CB -0.015 31.845 31.700 0.267 0.000 0.746 41 W N 2.010 123.318 121.300 0.014 0.000 5.563 41 W HA -0.212 4.434 4.660 -0.024 0.000 0.396 41 W C 0.174 176.694 176.519 0.001 0.000 1.519 41 W CA 0.616 57.965 57.345 0.006 0.000 0.953 41 W CB -2.075 27.392 29.460 0.011 0.000 2.691 41 W HN 0.325 nan 8.180 nan 0.000 1.444 42 K N -0.339 120.141 120.400 0.133 0.000 2.508 42 K HA 0.542 4.838 4.320 -0.039 0.000 0.260 42 K C 0.392 177.003 176.600 0.019 0.000 0.949 42 K CA -0.605 55.728 56.287 0.076 0.000 0.834 42 K CB 2.063 34.606 32.500 0.072 0.000 1.365 42 K HN -0.142 nan 8.250 nan 0.000 0.437 43 S N 1.098 116.800 115.700 0.003 0.000 2.600 43 S HA 0.311 4.757 4.470 -0.039 0.000 0.265 43 S C -2.410 172.191 174.600 0.000 0.000 1.325 43 S CA -1.052 57.131 58.200 -0.028 0.000 1.002 43 S CB 0.092 63.275 63.200 -0.028 0.000 0.921 43 S HN 0.275 nan 8.310 nan 0.000 0.554 44 P HA 0.261 nan 4.420 nan 0.000 0.269 44 P C -0.677 176.720 177.300 0.162 0.000 1.215 44 P CA -0.235 62.906 63.100 0.069 0.000 0.780 44 P CB 0.398 32.083 31.700 -0.026 0.000 0.898 45 K N 0.762 121.297 120.400 0.225 0.000 2.397 45 K HA 0.387 4.683 4.320 -0.039 0.000 0.253 45 K C -0.647 176.069 176.600 0.193 0.000 0.932 45 K CA -0.534 55.862 56.287 0.181 0.000 0.795 45 K CB 1.333 33.872 32.500 0.065 0.000 1.159 45 K HN 0.337 nan 8.250 nan 0.000 0.424 46 T N 3.691 118.296 114.554 0.084 0.000 2.832 46 T HA 0.251 4.577 4.350 -0.039 0.000 0.296 46 T C 1.010 175.634 174.700 -0.128 0.000 0.968 46 T CA -0.322 61.643 62.100 -0.225 0.000 1.107 46 T CB 0.394 69.058 68.868 -0.341 0.000 0.916 46 T HN 0.593 nan 8.240 nan 0.000 0.517 47 L N 4.435 125.580 121.223 -0.129 0.000 2.262 47 L HA 0.499 4.815 4.340 -0.039 0.000 0.197 47 L C 0.528 177.386 176.870 -0.021 0.000 1.073 47 L CA 0.310 55.074 54.840 -0.126 0.000 0.800 47 L CB 0.182 42.150 42.059 -0.153 0.000 0.987 47 L HN 0.563 nan 8.230 nan 0.000 0.470 48 I N -0.813 119.804 120.570 0.078 0.000 2.582 48 I HA 0.252 4.399 4.170 -0.039 0.000 0.292 48 I C -1.314 174.914 176.117 0.185 0.000 1.066 48 I CA -0.893 60.494 61.300 0.144 0.000 1.053 48 I CB 2.316 40.444 38.000 0.213 0.000 1.241 48 I HN -0.025 nan 8.210 nan 0.000 0.421 49 Y N 3.845 124.191 120.300 0.076 0.000 2.536 49 Y HA 0.522 5.048 4.550 -0.040 0.000 0.347 49 Y C -0.252 175.767 175.900 0.198 0.000 1.000 49 Y CA -1.763 56.392 58.100 0.092 0.000 1.051 49 Y CB 0.543 39.031 38.460 0.047 0.000 1.259 49 Y HN 0.556 nan 8.280 nan 0.000 0.468 50 Y N 2.875 123.272 120.300 0.162 0.000 3.001 50 Y HA -0.232 4.294 4.550 -0.040 0.000 0.199 50 Y C 1.183 177.055 175.900 -0.046 0.000 1.320 50 Y CA 1.408 59.529 58.100 0.036 0.000 0.974 50 Y CB -1.253 37.231 38.460 0.040 0.000 1.291 50 Y HN 1.610 nan 8.280 nan 0.000 0.465 51 A N -0.510 122.261 122.820 -0.081 0.000 2.630 51 A HA -0.448 3.848 4.320 -0.039 0.000 0.234 51 A C 2.009 179.631 177.584 0.064 0.000 0.442 51 A CA 3.718 55.767 52.037 0.020 0.000 1.108 51 A CB -2.119 16.872 19.000 -0.016 0.000 1.405 51 A HN 1.826 nan 8.150 nan 0.000 0.690 52 T N -3.873 110.656 114.554 -0.042 0.000 2.986 52 T HA 0.530 4.856 4.350 -0.039 0.000 0.264 52 T C 0.540 175.176 174.700 -0.106 0.000 0.964 52 T CA 1.087 63.162 62.100 -0.042 0.000 0.895 52 T CB 0.077 68.919 68.868 -0.043 0.000 1.163 52 T HN 0.828 nan 8.240 nan 0.000 0.517 53 S N 1.997 117.539 115.700 -0.262 0.000 2.565 53 S HA 0.600 5.046 4.470 -0.039 0.000 0.274 53 S C -0.455 173.960 174.600 -0.307 0.000 1.309 53 S CA -0.625 57.322 58.200 -0.422 0.000 1.043 53 S CB 0.823 63.444 63.200 -0.966 0.000 0.939 53 S HN 0.284 nan 8.310 nan 0.000 0.504 54 L N 3.001 124.160 121.223 -0.107 0.000 2.290 54 L HA 0.517 4.834 4.340 -0.039 0.000 0.284 54 L C 0.691 177.648 176.870 0.145 0.000 1.078 54 L CA 0.178 55.031 54.840 0.022 0.000 0.815 54 L CB 0.511 42.590 42.059 0.035 0.000 1.162 54 L HN 0.854 nan 8.230 nan 0.000 0.435 55 A N 2.699 125.627 122.820 0.179 0.000 2.372 55 A HA 0.185 4.482 4.320 -0.039 0.000 0.271 55 A C -0.244 177.397 177.584 0.095 0.000 1.470 55 A CA -0.339 51.824 52.037 0.211 0.000 0.827 55 A CB -0.162 18.918 19.000 0.133 0.000 1.405 55 A HN 0.725 nan 8.150 nan 0.000 0.536 56 D N -0.734 119.695 120.400 0.048 0.000 2.389 56 D HA 0.367 4.983 4.640 -0.039 0.000 0.263 56 D C 1.108 177.417 176.300 0.014 0.000 1.255 56 D CA 1.638 55.653 54.000 0.026 0.000 0.914 56 D CB -0.451 40.354 40.800 0.009 0.000 1.116 56 D HN 1.294 nan 8.370 nan 0.000 0.502 57 G N 2.962 111.775 108.800 0.021 0.000 2.249 57 G HA2 -0.216 3.720 3.960 -0.039 0.000 0.273 57 G HA3 -0.216 3.720 3.960 -0.039 0.000 0.273 57 G C 0.211 175.116 174.900 0.009 0.000 1.036 57 G CA 0.323 45.434 45.100 0.018 0.000 0.824 57 G HN 0.561 nan 8.290 nan 0.000 0.504 58 V N 0.550 120.464 119.914 -0.001 0.000 2.509 58 V HA 0.446 4.543 4.120 -0.039 0.000 0.284 58 V C -0.980 175.150 176.094 0.061 0.000 1.047 58 V CA -1.570 60.711 62.300 -0.033 0.000 0.952 58 V CB 1.395 33.144 31.823 -0.123 0.000 0.988 58 V HN 0.184 nan 8.190 nan 0.000 0.469 59 P HA 0.086 nan 4.420 nan 0.000 0.270 59 P C 0.777 178.207 177.300 0.216 0.000 1.223 59 P CA -0.007 63.213 63.100 0.199 0.000 0.785 59 P CB 0.528 32.390 31.700 0.270 0.000 0.923 60 S N 0.773 116.546 115.700 0.123 0.000 2.561 60 S HA -0.074 4.372 4.470 -0.039 0.000 0.225 60 S C 1.410 176.046 174.600 0.059 0.000 0.977 60 S CA 0.379 58.630 58.200 0.085 0.000 0.926 60 S CB -0.529 62.697 63.200 0.043 0.000 0.769 60 S HN 0.414 nan 8.310 nan 0.000 0.533 61 R N -0.698 119.828 120.500 0.043 0.000 2.323 61 R HA 0.148 4.465 4.340 -0.039 0.000 0.198 61 R C -0.439 175.740 176.300 -0.201 0.000 0.988 61 R CA 0.281 56.323 56.100 -0.097 0.000 1.041 61 R CB -0.382 29.820 30.300 -0.164 0.000 0.926 61 R HN 0.286 nan 8.270 nan 0.000 0.476 62 F N 1.339 121.263 119.950 -0.044 0.000 2.421 62 F HA 0.405 4.907 4.527 -0.042 0.000 0.337 62 F C 0.449 176.204 175.800 -0.076 0.000 1.105 62 F CA -0.321 57.639 58.000 -0.068 0.000 1.049 62 F CB 1.926 40.905 39.000 -0.035 0.000 1.139 62 F HN 0.082 nan 8.300 nan 0.000 0.479 63 S N 1.887 117.622 115.700 0.059 0.000 2.596 63 S HA 0.936 5.382 4.470 -0.039 0.000 0.270 63 S C -0.946 173.618 174.600 -0.059 0.000 1.155 63 S CA -0.485 57.716 58.200 0.001 0.000 0.827 63 S CB 1.826 65.010 63.200 -0.028 0.000 1.130 63 S HN 1.038 nan 8.310 nan 0.000 0.467 64 G N 0.292 109.071 108.800 -0.036 0.000 2.690 64 G HA2 0.772 4.708 3.960 -0.039 0.000 0.293 64 G HA3 0.772 4.708 3.960 -0.039 0.000 0.293 64 G C -0.859 174.051 174.900 0.017 0.000 1.399 64 G CA -0.180 44.906 45.100 -0.025 0.000 0.890 64 G HN 1.797 nan 8.290 nan 0.000 0.485 65 S N -1.220 114.511 115.700 0.051 0.000 2.643 65 S HA 0.969 5.415 4.470 -0.039 0.000 0.270 65 S C -0.187 174.436 174.600 0.039 0.000 1.166 65 S CA -0.036 58.176 58.200 0.021 0.000 0.815 65 S CB 1.614 64.797 63.200 -0.029 0.000 1.139 65 S HN 2.686 nan 8.310 nan 0.000 0.472 66 G N -0.456 108.291 108.800 -0.089 0.000 2.334 66 G HA2 0.473 4.410 3.960 -0.039 0.000 0.566 66 G HA3 0.473 4.410 3.960 -0.039 0.000 0.566 66 G C -0.839 173.784 174.900 -0.462 0.000 1.413 66 G CA 0.004 44.895 45.100 -0.349 0.000 0.993 66 G HN 1.865 nan 8.290 nan 0.000 0.642 67 S N -0.905 114.375 115.700 -0.700 0.000 2.552 67 S HA 0.837 5.284 4.470 -0.039 0.000 0.272 67 S C 1.002 175.377 174.600 -0.376 0.000 1.150 67 S CA 1.293 59.254 58.200 -0.398 0.000 0.849 67 S CB 1.021 64.101 63.200 -0.201 0.000 1.113 67 S HN 2.993 nan 8.310 nan 0.000 0.458 68 G N 3.102 111.841 108.800 -0.102 0.000 2.889 68 G HA2 -0.313 3.623 3.960 -0.039 0.000 0.308 68 G HA3 -0.313 3.623 3.960 -0.039 0.000 0.308 68 G C 0.446 175.410 174.900 0.107 0.000 1.248 68 G CA 1.006 46.097 45.100 -0.015 0.000 0.982 68 G HN 0.852 nan 8.290 nan 0.000 0.571 69 Q N 0.663 120.478 119.800 0.024 0.000 2.185 69 Q HA 0.312 4.628 4.340 -0.039 0.000 0.234 69 Q C -0.666 175.395 176.000 0.102 0.000 0.819 69 Q CA 0.217 56.109 55.803 0.150 0.000 0.961 69 Q CB 1.058 29.842 28.738 0.077 0.000 1.140 69 Q HN 0.569 nan 8.270 nan 0.000 0.492 70 D N 0.115 120.373 120.400 -0.236 0.000 2.256 70 D HA 0.377 4.993 4.640 -0.039 0.000 0.240 70 D C -1.276 174.652 176.300 -0.620 0.000 1.062 70 D CA -0.123 53.735 54.000 -0.237 0.000 0.832 70 D CB 0.898 41.609 40.800 -0.149 0.000 1.135 70 D HN -0.061 nan 8.370 nan 0.000 0.484 71 Y N 0.190 120.545 120.300 0.091 0.000 2.581 71 Y HA 0.659 5.186 4.550 -0.039 0.000 0.345 71 Y C -0.211 175.849 175.900 0.267 0.000 1.036 71 Y CA -0.857 57.344 58.100 0.169 0.000 1.042 71 Y CB 2.273 40.842 38.460 0.182 0.000 1.289 71 Y HN 0.287 nan 8.280 nan 0.000 0.471 72 S N 2.488 118.424 115.700 0.393 0.000 2.547 72 S HA 0.607 5.054 4.470 -0.039 0.000 0.270 72 S C -2.171 172.345 174.600 -0.140 0.000 1.150 72 S CA -0.847 57.454 58.200 0.168 0.000 0.850 72 S CB 2.163 65.378 63.200 0.024 0.000 1.118 72 S HN 0.645 nan 8.310 nan 0.000 0.461 73 L N 2.178 123.016 121.223 -0.642 0.000 2.346 73 L HA 0.852 5.169 4.340 -0.039 0.000 0.274 73 L C -0.846 175.738 176.870 -0.476 0.000 1.007 73 L CA 0.045 54.364 54.840 -0.869 0.000 0.818 73 L CB 1.733 42.790 42.059 -1.670 0.000 1.284 73 L HN 1.024 nan 8.230 nan 0.000 0.424 74 T N 5.452 119.814 114.554 -0.319 0.000 2.881 74 T HA 0.609 4.935 4.350 -0.039 0.000 0.290 74 T C -0.669 173.859 174.700 -0.286 0.000 1.000 74 T CA -0.466 61.477 62.100 -0.263 0.000 0.978 74 T CB 0.880 69.638 68.868 -0.184 0.000 0.997 74 T HN 0.472 nan 8.240 nan 0.000 0.443 75 I N 4.815 125.171 120.570 -0.357 0.000 2.330 75 I HA 0.253 4.399 4.170 -0.039 0.000 0.286 75 I C 1.463 177.384 176.117 -0.327 0.000 1.025 75 I CA -0.667 60.332 61.300 -0.501 0.000 1.197 75 I CB 1.630 39.259 38.000 -0.618 0.000 1.358 75 I HN 0.638 nan 8.210 nan 0.000 0.467 76 S N 2.906 118.443 115.700 -0.272 0.000 2.370 76 S HA -0.142 4.305 4.470 -0.039 0.000 0.226 76 S C 0.952 175.461 174.600 -0.151 0.000 1.033 76 S CA 1.308 59.402 58.200 -0.177 0.000 1.011 76 S CB -0.023 63.095 63.200 -0.136 0.000 0.852 76 S HN 0.707 nan 8.310 nan 0.000 0.457 77 S N 0.497 116.096 115.700 -0.168 0.000 2.673 77 S HA 0.416 4.863 4.470 -0.039 0.000 0.256 77 S C -0.895 173.623 174.600 -0.138 0.000 1.141 77 S CA -0.750 57.375 58.200 -0.125 0.000 1.109 77 S CB 0.352 63.497 63.200 -0.092 0.000 1.101 77 S HN 0.180 nan 8.310 nan 0.000 0.471 78 L N 3.917 125.063 121.223 -0.128 0.000 2.540 78 L HA 0.372 4.688 4.340 -0.039 0.000 0.276 78 L C 0.315 177.141 176.870 -0.074 0.000 1.212 78 L CA 1.033 55.805 54.840 -0.113 0.000 0.893 78 L CB 0.428 42.432 42.059 -0.091 0.000 1.138 78 L HN 0.716 nan 8.230 nan 0.000 0.491 79 E N 0.753 120.918 120.200 -0.059 0.000 2.195 79 E HA 0.273 4.599 4.350 -0.039 0.000 0.271 79 E C 0.914 177.508 176.600 -0.010 0.000 0.923 79 E CA 0.265 56.649 56.400 -0.026 0.000 0.790 79 E CB 1.574 31.271 29.700 -0.004 0.000 1.155 79 E HN 0.652 nan 8.360 nan 0.000 0.402 80 S N 2.461 118.151 115.700 -0.017 0.000 2.402 80 S HA -0.232 4.214 4.470 -0.039 0.000 0.233 80 S C 1.065 175.664 174.600 -0.001 0.000 1.030 80 S CA 1.591 59.777 58.200 -0.023 0.000 1.003 80 S CB -0.197 62.979 63.200 -0.040 0.000 0.813 80 S HN 0.686 nan 8.310 nan 0.000 0.477 81 D N 0.591 121.005 120.400 0.023 0.000 2.434 81 D HA 0.073 4.690 4.640 -0.039 0.000 0.232 81 D C -0.071 176.289 176.300 0.100 0.000 1.166 81 D CA -0.146 53.881 54.000 0.045 0.000 0.830 81 D CB -0.314 40.509 40.800 0.037 0.000 0.960 81 D HN 0.257 nan 8.370 nan 0.000 0.497 82 D N 0.798 121.271 120.400 0.121 0.000 2.328 82 D HA -0.004 4.612 4.640 -0.039 0.000 0.221 82 D C 0.174 176.622 176.300 0.247 0.000 1.072 82 D CA 0.260 54.403 54.000 0.238 0.000 0.850 82 D CB 0.383 41.294 40.800 0.184 0.000 0.922 82 D HN 0.254 nan 8.370 nan 0.000 0.516 83 T N 0.223 114.853 114.554 0.127 0.000 2.799 83 T HA 0.559 4.885 4.350 -0.039 0.000 0.296 83 T C 0.273 175.021 174.700 0.079 0.000 0.947 83 T CA -0.563 61.597 62.100 0.100 0.000 1.141 83 T CB 1.651 70.539 68.868 0.033 0.000 0.891 83 T HN 0.144 nan 8.240 nan 0.000 0.533 84 A N 2.794 125.659 122.820 0.076 0.000 2.361 84 A HA 0.649 4.945 4.320 -0.039 0.000 0.297 84 A C -0.521 177.007 177.584 -0.093 0.000 1.036 84 A CA -1.188 50.800 52.037 -0.081 0.000 0.589 84 A CB 0.399 19.216 19.000 -0.305 0.000 1.418 84 A HN 0.709 nan 8.150 nan 0.000 0.539 85 T N 0.919 115.354 114.554 -0.197 0.000 2.797 85 T HA 0.664 4.990 4.350 -0.039 0.000 0.279 85 T C -1.408 173.082 174.700 -0.351 0.000 0.991 85 T CA 0.158 62.155 62.100 -0.172 0.000 0.979 85 T CB 0.507 69.285 68.868 -0.149 0.000 0.943 85 T HN 0.383 nan 8.240 nan 0.000 0.444 86 Y N 1.457 121.662 120.300 -0.158 0.000 2.409 86 Y HA 0.623 5.151 4.550 -0.037 0.000 0.339 86 Y C -0.565 175.268 175.900 -0.111 0.000 1.033 86 Y CA -1.089 57.031 58.100 0.034 0.000 1.094 86 Y CB 1.262 39.822 38.460 0.166 0.000 1.210 86 Y HN 0.576 nan 8.280 nan 0.000 0.456 87 Y N 0.893 121.486 120.300 0.487 0.000 2.512 87 Y HA 0.557 5.082 4.550 -0.042 0.000 0.348 87 Y C -0.115 175.960 175.900 0.292 0.000 0.990 87 Y CA -1.497 56.834 58.100 0.385 0.000 1.033 87 Y CB 1.583 40.257 38.460 0.358 0.000 1.259 87 Y HN 0.797 nan 8.280 nan 0.000 0.461 88 c N 3.319 121.991 118.600 0.119 0.000 2.358 88 c HA 0.884 5.431 4.570 -0.039 0.000 0.354 88 c C -0.957 173.029 174.090 -0.174 0.000 1.183 88 c CA -0.912 55.126 56.329 -0.485 0.000 2.150 88 c CB 1.288 43.169 42.510 -1.050 0.000 2.361 88 c HN 0.866 nan 8.230 nan 0.000 0.535 89 L N 3.234 124.272 121.223 -0.308 0.000 2.476 89 L HA 0.505 4.821 4.340 -0.039 0.000 0.269 89 L C -0.925 175.769 176.870 -0.292 0.000 0.965 89 L CA 0.009 54.628 54.840 -0.370 0.000 0.845 89 L CB 1.799 43.582 42.059 -0.460 0.000 1.259 89 L HN 1.167 nan 8.230 nan 0.000 0.403 90 Q N 4.208 123.844 119.800 -0.273 0.000 2.241 90 Q HA 0.441 4.757 4.340 -0.039 0.000 0.254 90 Q C -0.340 175.521 176.000 -0.232 0.000 0.917 90 Q CA 0.009 55.679 55.803 -0.223 0.000 0.919 90 Q CB 1.024 29.648 28.738 -0.190 0.000 1.237 90 Q HN 0.654 nan 8.270 nan 0.000 0.434 91 H N 1.443 120.257 119.070 -0.427 0.000 2.637 91 H HA 0.352 4.885 4.556 -0.039 0.000 0.245 91 H C 0.252 175.324 175.328 -0.426 0.000 1.190 91 H CA -0.013 55.520 56.048 -0.859 0.000 0.934 91 H CB 0.122 29.099 29.762 -1.309 0.000 1.950 91 H HN 0.761 nan 8.280 nan 0.000 0.614 92 G N 0.390 109.012 108.800 -0.297 0.000 2.453 92 G HA2 -0.024 3.912 3.960 -0.039 0.000 0.215 92 G HA3 -0.024 3.912 3.960 -0.039 0.000 0.215 92 G C 0.449 175.290 174.900 -0.097 0.000 1.147 92 G CA 0.159 45.129 45.100 -0.217 0.000 0.802 92 G HN 0.312 nan 8.290 nan 0.000 0.535 93 E N -0.209 120.003 120.200 0.019 0.000 2.343 93 E HA 0.467 4.793 4.350 -0.039 0.000 0.270 93 E C -1.234 175.477 176.600 0.185 0.000 0.895 93 E CA -0.523 55.921 56.400 0.072 0.000 0.767 93 E CB 2.058 31.784 29.700 0.043 0.000 1.248 93 E HN -0.039 nan 8.360 nan 0.000 0.440 94 S N 2.581 118.336 115.700 0.091 0.000 2.508 94 S HA 0.444 4.890 4.470 -0.039 0.000 0.284 94 S C -2.018 172.577 174.600 -0.008 0.000 1.192 94 S CA -1.036 57.157 58.200 -0.013 0.000 1.070 94 S CB 0.885 64.018 63.200 -0.111 0.000 1.004 94 S HN 0.340 nan 8.310 nan 0.000 0.493 95 P HA 0.262 nan 4.420 nan 0.000 0.282 95 P C -1.078 176.280 177.300 0.095 0.000 1.249 95 P CA -0.516 62.550 63.100 -0.057 0.000 0.806 95 P CB 0.371 32.046 31.700 -0.042 0.000 0.984 96 Y N 0.251 120.523 120.300 -0.047 0.000 2.497 96 Y HA 0.193 4.719 4.550 -0.040 0.000 0.334 96 Y C 1.234 177.077 175.900 -0.096 0.000 1.199 96 Y CA 0.063 58.114 58.100 -0.082 0.000 1.425 96 Y CB -0.057 38.335 38.460 -0.114 0.000 1.291 96 Y HN 0.242 nan 8.280 nan 0.000 0.562 97 T N 4.722 119.292 114.554 0.026 0.000 2.881 97 T HA 0.459 4.786 4.350 -0.039 0.000 0.290 97 T C -0.866 173.769 174.700 -0.108 0.000 1.000 97 T CA -0.593 61.506 62.100 -0.001 0.000 0.978 97 T CB 0.543 69.431 68.868 0.033 0.000 0.997 97 T HN 0.157 nan 8.240 nan 0.000 0.443 98 F N 1.559 121.509 119.950 0.000 0.000 2.379 98 F HA 0.600 5.104 4.527 -0.038 0.000 0.332 98 F C 1.333 177.155 175.800 0.037 0.000 1.096 98 F CA -0.174 57.823 58.000 -0.005 0.000 1.105 98 F CB 0.994 39.954 39.000 -0.067 0.000 1.189 98 F HN 0.679 nan 8.300 nan 0.000 0.515 99 G N 0.611 109.573 108.800 0.270 0.000 2.580 99 G HA2 0.372 4.309 3.960 -0.039 0.000 0.278 99 G HA3 0.372 4.309 3.960 -0.039 0.000 0.278 99 G C 0.992 176.074 174.900 0.303 0.000 1.212 99 G CA -0.309 44.918 45.100 0.210 0.000 0.939 99 G HN 0.911 nan 8.290 nan 0.000 0.513 100 G N -1.340 107.595 108.800 0.225 0.000 2.679 100 G HA2 0.449 4.385 3.960 -0.039 0.000 0.212 100 G HA3 0.449 4.385 3.960 -0.039 0.000 0.212 100 G C 1.022 176.080 174.900 0.263 0.000 1.137 100 G CA 0.999 46.236 45.100 0.228 0.000 0.787 100 G HN 1.985 nan 8.290 nan 0.000 0.534 101 G N -1.638 107.277 108.800 0.192 0.000 2.705 101 G HA2 0.314 4.251 3.960 -0.039 0.000 0.686 101 G HA3 0.314 4.251 3.960 -0.039 0.000 0.686 101 G C -0.280 174.575 174.900 -0.076 0.000 1.285 101 G CA 0.061 45.034 45.100 -0.211 0.000 0.800 101 G HN 1.363 nan 8.290 nan 0.000 0.611 102 T N -1.061 113.448 114.554 -0.075 0.000 2.928 102 T HA 0.675 5.002 4.350 -0.039 0.000 0.296 102 T C -0.272 174.456 174.700 0.047 0.000 1.000 102 T CA -0.216 61.898 62.100 0.024 0.000 0.989 102 T CB 1.745 70.656 68.868 0.071 0.000 1.005 102 T HN 0.955 nan 8.240 nan 0.000 0.442 103 K N 4.609 125.020 120.400 0.019 0.000 2.227 103 K HA 0.558 4.854 4.320 -0.039 0.000 0.280 103 K C -0.971 175.630 176.600 0.002 0.000 1.041 103 K CA -0.888 55.414 56.287 0.025 0.000 0.905 103 K CB 0.818 33.314 32.500 -0.007 0.000 1.068 103 K HN 0.671 nan 8.250 nan 0.000 0.470 104 L N 4.385 125.651 121.223 0.072 0.000 2.313 104 L HA 0.371 4.687 4.340 -0.039 0.000 0.283 104 L C -0.836 176.021 176.870 -0.022 0.000 1.013 104 L CA -0.477 54.370 54.840 0.013 0.000 0.816 104 L CB 1.528 43.656 42.059 0.114 0.000 1.236 104 L HN 0.840 nan 8.230 nan 0.000 0.419 105 E N 5.291 125.405 120.200 -0.143 0.000 2.199 105 E HA 0.345 4.671 4.350 -0.039 0.000 0.269 105 E C -1.075 175.543 176.600 0.030 0.000 0.899 105 E CA -0.888 55.476 56.400 -0.059 0.000 0.772 105 E CB 1.744 31.362 29.700 -0.137 0.000 1.155 105 E HN 0.408 nan 8.360 nan 0.000 0.408 106 I N 3.747 124.357 120.570 0.066 0.000 2.452 106 I HA 0.119 4.265 4.170 -0.039 0.000 0.287 106 I C 0.285 176.456 176.117 0.090 0.000 1.079 106 I CA -0.292 61.033 61.300 0.041 0.000 1.387 106 I CB -0.242 37.737 38.000 -0.035 0.000 1.404 106 I HN 0.588 nan 8.210 nan 0.000 0.522 107 N N 6.418 125.194 118.700 0.127 0.000 2.520 107 N HA 0.323 5.039 4.740 -0.039 0.000 0.273 107 N C -0.231 175.239 175.510 -0.065 0.000 1.155 107 N CA 0.027 53.179 53.050 0.170 0.000 0.967 107 N CB 1.045 39.644 38.487 0.187 0.000 1.092 107 N HN 0.556 nan 8.380 nan 0.000 0.457 108 R N 1.466 121.815 120.500 -0.251 0.000 2.795 108 R HA 0.658 4.974 4.340 -0.039 0.000 0.268 108 R C -1.383 174.817 176.300 -0.167 0.000 1.041 108 R CA -0.905 54.981 56.100 -0.358 0.000 0.927 108 R CB 0.918 30.771 30.300 -0.745 0.000 1.235 108 R HN 0.568 nan 8.270 nan 0.000 0.463 109 A N 1.589 124.361 122.820 -0.081 0.000 2.401 109 A HA 0.236 4.532 4.320 -0.039 0.000 0.259 109 A C -0.705 176.981 177.584 0.170 0.000 1.103 109 A CA -0.231 51.841 52.037 0.058 0.000 0.789 109 A CB 0.099 19.120 19.000 0.035 0.000 1.035 109 A HN 0.626 nan 8.150 nan 0.000 0.491 110 D N 0.574 121.132 120.400 0.263 0.000 2.478 110 D HA 0.402 5.019 4.640 -0.039 0.000 0.234 110 D C 0.247 176.724 176.300 0.295 0.000 1.154 110 D CA 1.606 55.821 54.000 0.357 0.000 0.874 110 D CB 0.623 41.574 40.800 0.252 0.000 1.198 110 D HN 0.791 nan 8.370 nan 0.000 0.455 111 A N 0.465 123.511 122.820 0.376 0.000 2.515 111 A HA 0.725 5.021 4.320 -0.039 0.000 0.298 111 A C -0.873 176.883 177.584 0.287 0.000 1.059 111 A CA -0.655 51.544 52.037 0.270 0.000 0.698 111 A CB 1.634 20.768 19.000 0.224 0.000 1.289 111 A HN 0.556 nan 8.150 nan 0.000 0.404 112 A N 2.991 125.923 122.820 0.188 0.000 2.331 112 A HA 0.786 5.083 4.320 -0.039 0.000 0.283 112 A C -2.344 175.290 177.584 0.082 0.000 1.142 112 A CA -1.534 50.574 52.037 0.118 0.000 0.812 112 A CB -0.116 18.946 19.000 0.103 0.000 1.074 112 A HN 0.600 nan 8.150 nan 0.000 0.497 113 P HA 0.234 nan 4.420 nan 0.000 0.274 113 P C -0.482 176.848 177.300 0.048 0.000 1.231 113 P CA 0.055 63.202 63.100 0.078 0.000 0.790 113 P CB 0.738 32.393 31.700 -0.075 0.000 0.951 114 T N -0.404 114.196 114.554 0.078 0.000 2.743 114 T HA 0.402 4.729 4.350 -0.039 0.000 0.292 114 T C 0.265 175.002 174.700 0.062 0.000 0.972 114 T CA -0.685 61.449 62.100 0.055 0.000 0.967 114 T CB 0.417 69.320 68.868 0.059 0.000 0.926 114 T HN 0.107 nan 8.240 nan 0.000 0.459 115 V N 3.105 123.038 119.914 0.031 0.000 2.539 115 V HA 0.658 4.754 4.120 -0.039 0.000 0.292 115 V C 0.214 176.328 176.094 0.034 0.000 1.045 115 V CA -0.580 61.740 62.300 0.032 0.000 0.945 115 V CB 1.660 33.467 31.823 -0.026 0.000 0.993 115 V HN 1.072 nan 8.190 nan 0.000 0.464 116 S N 3.984 119.727 115.700 0.071 0.000 2.541 116 S HA 0.713 5.159 4.470 -0.039 0.000 0.280 116 S C -0.827 173.735 174.600 -0.064 0.000 1.112 116 S CA -0.440 57.749 58.200 -0.019 0.000 0.925 116 S CB 1.966 65.228 63.200 0.103 0.000 1.067 116 S HN 0.680 nan 8.310 nan 0.000 0.479 117 I N 2.545 122.964 120.570 -0.252 0.000 2.533 117 I HA 0.607 4.754 4.170 -0.039 0.000 0.290 117 I C -2.043 173.878 176.117 -0.327 0.000 1.056 117 I CA -0.930 60.319 61.300 -0.085 0.000 1.057 117 I CB 0.927 38.994 38.000 0.112 0.000 1.240 117 I HN 0.563 nan 8.210 nan 0.000 0.423 118 F N 7.616 127.560 119.950 -0.010 0.000 2.507 118 F HA 0.635 5.140 4.527 -0.036 0.000 0.325 118 F C -2.324 173.380 175.800 -0.159 0.000 1.116 118 F CA -2.225 55.704 58.000 -0.118 0.000 0.930 118 F CB 1.348 40.263 39.000 -0.141 0.000 1.146 118 F HN 0.251 nan 8.300 nan 0.000 0.447 119 P HA 0.322 nan 4.420 nan 0.000 0.279 119 P C -2.672 174.511 177.300 -0.194 0.000 1.276 119 P CA -1.634 61.267 63.100 -0.332 0.000 0.801 119 P CB 0.180 31.479 31.700 -0.668 0.000 1.127 120 P HA 0.027 nan 4.420 nan 0.000 0.265 120 P C -0.081 177.097 177.300 -0.202 0.000 1.193 120 P CA 0.332 63.239 63.100 -0.322 0.000 0.765 120 P CB 0.075 31.419 31.700 -0.593 0.000 0.823 121 S N 1.382 116.991 115.700 -0.152 0.000 2.603 121 S HA 0.158 4.604 4.470 -0.039 0.000 0.268 121 S C 1.353 175.896 174.600 -0.094 0.000 1.317 121 S CA -0.222 57.916 58.200 -0.102 0.000 1.012 121 S CB 0.738 63.884 63.200 -0.090 0.000 0.926 121 S HN 0.294 nan 8.310 nan 0.000 0.539 122 S N 1.026 116.688 115.700 -0.063 0.000 2.359 122 S HA -0.150 4.296 4.470 -0.039 0.000 0.223 122 S C 1.881 176.453 174.600 -0.047 0.000 1.039 122 S CA 1.350 59.523 58.200 -0.046 0.000 1.042 122 S CB -0.699 62.484 63.200 -0.029 0.000 0.915 122 S HN 0.839 nan 8.310 nan 0.000 0.439 123 E N 0.843 121.015 120.200 -0.047 0.000 2.086 123 E HA -0.293 4.033 4.350 -0.039 0.000 0.205 123 E C 2.282 178.851 176.600 -0.051 0.000 1.027 123 E CA 1.668 58.041 56.400 -0.044 0.000 0.830 123 E CB -0.299 29.374 29.700 -0.045 0.000 0.751 123 E HN 0.616 nan 8.360 nan 0.000 0.456 124 Q N 0.138 119.896 119.800 -0.069 0.000 2.119 124 Q HA -0.134 4.182 4.340 -0.039 0.000 0.201 124 Q C 2.516 178.469 176.000 -0.078 0.000 0.972 124 Q CA 0.904 56.660 55.803 -0.079 0.000 0.847 124 Q CB -0.068 28.606 28.738 -0.107 0.000 0.903 124 Q HN 0.292 nan 8.270 nan 0.000 0.433 125 L N 0.011 121.185 121.223 -0.083 0.000 2.131 125 L HA -0.162 4.154 4.340 -0.039 0.000 0.210 125 L C 2.375 179.224 176.870 -0.035 0.000 1.092 125 L CA 1.265 56.065 54.840 -0.066 0.000 0.759 125 L CB -0.346 41.680 42.059 -0.056 0.000 0.903 125 L HN 0.239 nan 8.230 nan 0.000 0.435 126 T N -1.229 113.306 114.554 -0.032 0.000 3.007 126 T HA -0.093 4.233 4.350 -0.039 0.000 0.270 126 T C 1.688 176.376 174.700 -0.020 0.000 1.107 126 T CA 1.376 63.463 62.100 -0.021 0.000 1.118 126 T CB -0.076 68.780 68.868 -0.021 0.000 0.889 126 T HN 0.519 nan 8.240 nan 0.000 0.506 127 S N -0.868 114.816 115.700 -0.028 0.000 2.578 127 S HA 0.470 4.917 4.470 -0.039 0.000 0.231 127 S C 1.545 176.131 174.600 -0.023 0.000 0.994 127 S CA 0.397 58.582 58.200 -0.025 0.000 0.956 127 S CB 0.531 63.713 63.200 -0.029 0.000 0.870 127 S HN 0.543 nan 8.310 nan 0.000 0.494 128 G N 0.005 108.792 108.800 -0.022 0.000 2.175 128 G HA2 -0.034 3.903 3.960 -0.039 0.000 0.244 128 G HA3 -0.034 3.903 3.960 -0.039 0.000 0.244 128 G C 0.299 175.184 174.900 -0.025 0.000 0.982 128 G CA -0.314 44.777 45.100 -0.015 0.000 0.641 128 G HN 1.148 nan 8.290 nan 0.000 0.527 129 G N -0.841 107.929 108.800 -0.050 0.000 2.473 129 G HA2 0.864 4.801 3.960 -0.039 0.000 0.321 129 G HA3 0.864 4.801 3.960 -0.039 0.000 0.321 129 G C -0.422 174.399 174.900 -0.131 0.000 1.200 129 G CA -0.049 45.008 45.100 -0.073 0.000 0.963 129 G HN 1.633 nan 8.290 nan 0.000 0.483 130 A N 0.841 123.558 122.820 -0.172 0.000 2.569 130 A HA 0.711 5.007 4.320 -0.039 0.000 0.282 130 A C -0.253 177.146 177.584 -0.309 0.000 1.165 130 A CA -0.448 51.387 52.037 -0.336 0.000 0.747 130 A CB 1.113 19.831 19.000 -0.469 0.000 1.215 130 A HN 0.663 nan 8.150 nan 0.000 0.431 131 S N 0.779 116.307 115.700 -0.286 0.000 2.475 131 S HA 0.641 5.087 4.470 -0.039 0.000 0.298 131 S C -0.234 174.218 174.600 -0.248 0.000 1.119 131 S CA -0.482 57.574 58.200 -0.241 0.000 1.085 131 S CB 1.531 64.623 63.200 -0.180 0.000 1.028 131 S HN 0.652 nan 8.310 nan 0.000 0.489 132 V N 3.685 123.453 119.914 -0.242 0.000 2.409 132 V HA 0.494 4.590 4.120 -0.039 0.000 0.291 132 V C -0.358 175.703 176.094 -0.055 0.000 1.020 132 V CA -0.691 61.539 62.300 -0.115 0.000 0.848 132 V CB 1.476 33.236 31.823 -0.105 0.000 0.990 132 V HN 0.647 nan 8.190 nan 0.000 0.430 133 V N 3.649 123.605 119.914 0.070 0.000 2.581 133 V HA 0.500 4.596 4.120 -0.039 0.000 0.303 133 V C -0.242 175.945 176.094 0.154 0.000 1.041 133 V CA -0.459 61.860 62.300 0.031 0.000 0.907 133 V CB 1.875 33.536 31.823 -0.271 0.000 0.994 133 V HN 1.017 nan 8.190 nan 0.000 0.442 134 c N 6.205 124.886 118.600 0.136 0.000 2.397 134 c HA 0.711 5.258 4.570 -0.039 0.000 0.325 134 c C -0.933 173.205 174.090 0.080 0.000 1.201 134 c CA -0.657 55.730 56.329 0.095 0.000 1.377 134 c CB -0.179 42.352 42.510 0.035 0.000 2.038 134 c HN 0.657 nan 8.230 nan 0.000 0.457 135 F N 5.822 125.871 119.950 0.166 0.000 2.420 135 F HA 0.683 5.202 4.527 -0.015 0.000 0.342 135 F C -0.032 175.803 175.800 0.058 0.000 1.113 135 F CA -0.980 57.092 58.000 0.119 0.000 1.059 135 F CB 1.482 40.596 39.000 0.189 0.000 1.128 135 F HN 0.316 nan 8.300 nan 0.000 0.475 136 L N 5.101 126.475 121.223 0.252 0.000 2.366 136 L HA 0.406 4.722 4.340 -0.039 0.000 0.266 136 L C -0.578 176.462 176.870 0.284 0.000 1.010 136 L CA -0.308 54.629 54.840 0.160 0.000 0.879 136 L CB 0.600 42.658 42.059 -0.002 0.000 1.228 136 L HN 0.410 nan 8.230 nan 0.000 0.439 137 N N 2.028 120.857 118.700 0.215 0.000 2.417 137 N HA 0.365 5.081 4.740 -0.039 0.000 0.300 137 N C -0.284 175.321 175.510 0.158 0.000 1.102 137 N CA -0.817 52.324 53.050 0.152 0.000 0.886 137 N CB 1.353 39.863 38.487 0.037 0.000 1.203 137 N HN 0.396 nan 8.380 nan 0.000 0.496 138 N N -0.248 118.483 118.700 0.052 0.000 2.696 138 N HA -0.213 4.503 4.740 -0.039 0.000 0.256 138 N C -1.161 174.412 175.510 0.105 0.000 1.031 138 N CA 0.622 53.682 53.050 0.016 0.000 0.730 138 N CB -1.548 36.955 38.487 0.026 0.000 0.894 138 N HN 0.486 nan 8.380 nan 0.000 0.544 139 F N -1.914 118.094 119.950 0.098 0.000 2.557 139 F HA 0.873 5.379 4.527 -0.035 0.000 0.336 139 F C -0.258 175.720 175.800 0.296 0.000 1.058 139 F CA -1.454 56.586 58.000 0.066 0.000 0.988 139 F CB 1.237 40.113 39.000 -0.207 0.000 1.275 139 F HN 0.019 nan 8.300 nan 0.000 0.488 140 Y N 0.595 121.163 120.300 0.448 0.000 2.409 140 Y HA 0.444 4.969 4.550 -0.043 0.000 0.321 140 Y C -3.068 173.154 175.900 0.537 0.000 1.209 140 Y CA -2.201 56.162 58.100 0.438 0.000 1.086 140 Y CB 2.169 40.778 38.460 0.248 0.000 1.320 140 Y HN 0.424 nan 8.280 nan 0.000 0.440 141 P HA 0.194 nan 4.420 nan 0.000 0.274 141 P C 0.150 177.451 177.300 0.002 0.000 1.260 141 P CA -0.186 62.525 63.100 -0.648 0.000 0.793 141 P CB 0.889 32.366 31.700 -0.372 0.000 1.048 142 K N 0.216 120.498 120.400 -0.195 0.000 2.152 142 K HA -0.132 4.165 4.320 -0.039 0.000 0.206 142 K C -0.141 176.616 176.600 0.262 0.000 1.048 142 K CA 1.180 57.427 56.287 -0.067 0.000 0.933 142 K CB -0.484 31.595 32.500 -0.703 0.000 0.721 142 K HN 0.458 nan 8.250 nan 0.000 0.447 143 D N 1.222 121.663 120.400 0.068 0.000 2.479 143 D HA 0.007 4.624 4.640 -0.039 0.000 0.257 143 D C -0.296 176.131 176.300 0.213 0.000 1.230 143 D CA 0.912 54.954 54.000 0.071 0.000 0.912 143 D CB 0.247 41.025 40.800 -0.036 0.000 1.130 143 D HN 0.257 nan 8.370 nan 0.000 0.515 144 I N 2.067 122.786 120.570 0.247 0.000 2.984 144 I HA 0.313 4.460 4.170 -0.039 0.000 0.303 144 I C -1.640 174.586 176.117 0.180 0.000 1.381 144 I CA -0.808 60.591 61.300 0.165 0.000 0.988 144 I CB 2.271 40.215 38.000 -0.093 0.000 1.307 144 I HN 0.068 nan 8.210 nan 0.000 0.460 145 N N 4.127 122.866 118.700 0.066 0.000 2.371 145 N HA 0.625 5.341 4.740 -0.039 0.000 0.291 145 N C -1.981 173.515 175.510 -0.023 0.000 1.053 145 N CA -0.292 52.795 53.050 0.061 0.000 0.870 145 N CB 2.317 40.830 38.487 0.044 0.000 1.503 145 N HN 0.293 nan 8.380 nan 0.000 0.485 146 V N 3.099 122.994 119.914 -0.032 0.000 2.581 146 V HA 0.569 4.665 4.120 -0.039 0.000 0.303 146 V C -0.262 175.780 176.094 -0.087 0.000 1.041 146 V CA -0.619 61.606 62.300 -0.124 0.000 0.907 146 V CB 1.762 33.476 31.823 -0.181 0.000 0.994 146 V HN 0.569 nan 8.190 nan 0.000 0.442 147 K N 2.785 123.089 120.400 -0.160 0.000 2.375 147 K HA 0.511 4.807 4.320 -0.039 0.000 0.249 147 K C -1.769 174.726 176.600 -0.176 0.000 0.942 147 K CA -0.546 55.700 56.287 -0.069 0.000 0.806 147 K CB 2.559 35.033 32.500 -0.043 0.000 1.227 147 K HN 0.552 nan 8.250 nan 0.000 0.430 148 W N 2.133 123.424 121.300 -0.016 0.000 2.520 148 W HA 0.380 5.014 4.660 -0.043 0.000 0.323 148 W C -0.192 176.301 176.519 -0.044 0.000 1.062 148 W CA -0.510 56.824 57.345 -0.019 0.000 1.215 148 W CB 1.404 30.865 29.460 0.002 0.000 1.340 148 W HN 0.105 nan 8.180 nan 0.000 0.516 149 K N 4.726 125.224 120.400 0.163 0.000 2.376 149 K HA 0.556 4.853 4.320 -0.039 0.000 0.257 149 K C -0.985 175.585 176.600 -0.050 0.000 0.939 149 K CA -0.872 55.432 56.287 0.027 0.000 0.809 149 K CB 2.237 34.713 32.500 -0.040 0.000 1.121 149 K HN 0.400 nan 8.250 nan 0.000 0.425 150 I N 2.739 123.223 120.570 -0.144 0.000 2.382 150 I HA 0.078 4.224 4.170 -0.039 0.000 0.286 150 I C -0.465 175.468 176.117 -0.308 0.000 1.002 150 I CA -0.425 60.655 61.300 -0.367 0.000 1.135 150 I CB 1.226 38.943 38.000 -0.472 0.000 1.288 150 I HN 0.648 nan 8.210 nan 0.000 0.448 151 D N 5.248 125.460 120.400 -0.314 0.000 2.723 151 D HA -0.139 4.477 4.640 -0.039 0.000 0.236 151 D C 0.365 176.596 176.300 -0.114 0.000 1.138 151 D CA 1.805 55.697 54.000 -0.180 0.000 0.676 151 D CB -0.694 40.046 40.800 -0.101 0.000 1.069 151 D HN 1.117 nan 8.370 nan 0.000 0.430 152 G N -1.214 107.519 108.800 -0.111 0.000 2.373 152 G HA2 0.023 3.959 3.960 -0.039 0.000 0.634 152 G HA3 0.023 3.959 3.960 -0.039 0.000 0.634 152 G C 0.708 175.570 174.900 -0.062 0.000 1.267 152 G CA 0.382 45.438 45.100 -0.074 0.000 1.008 152 G HN 0.648 nan 8.290 nan 0.000 0.497 153 S N -0.975 114.698 115.700 -0.045 0.000 2.626 153 S HA 0.024 4.471 4.470 -0.039 0.000 0.245 153 S C 0.776 175.359 174.600 -0.029 0.000 0.973 153 S CA 1.656 59.835 58.200 -0.034 0.000 0.959 153 S CB 0.023 63.207 63.200 -0.027 0.000 0.762 153 S HN 0.803 nan 8.310 nan 0.000 0.539 154 E N 2.201 122.377 120.200 -0.040 0.000 1.881 154 E HA 0.186 4.512 4.350 -0.039 0.000 0.264 154 E C 0.097 176.674 176.600 -0.038 0.000 1.243 154 E CA -0.203 56.173 56.400 -0.040 0.000 0.965 154 E CB 0.101 29.765 29.700 -0.059 0.000 1.055 154 E HN 0.522 nan 8.360 nan 0.000 0.412 155 R N 2.071 122.565 120.500 -0.010 0.000 2.607 155 R HA 0.473 4.789 4.340 -0.039 0.000 0.261 155 R C 0.206 176.521 176.300 0.026 0.000 1.051 155 R CA -0.717 55.397 56.100 0.022 0.000 1.110 155 R CB 0.761 31.084 30.300 0.038 0.000 1.158 155 R HN 0.347 nan 8.270 nan 0.000 0.543 156 Q N -0.241 119.597 119.800 0.064 0.000 2.962 156 Q HA 0.397 4.713 4.340 -0.039 0.000 0.282 156 Q C -0.965 175.063 176.000 0.046 0.000 1.058 156 Q CA -1.170 54.656 55.803 0.038 0.000 0.854 156 Q CB 1.884 30.624 28.738 0.004 0.000 1.441 156 Q HN 0.485 nan 8.270 nan 0.000 0.497 157 N N -1.526 117.184 118.700 0.016 0.000 2.242 157 N HA 0.460 5.176 4.740 -0.039 0.000 0.292 157 N C -0.694 174.805 175.510 -0.019 0.000 1.125 157 N CA 0.460 53.518 53.050 0.013 0.000 0.783 157 N CB 1.887 40.384 38.487 0.016 0.000 1.558 157 N HN 0.707 nan 8.380 nan 0.000 0.472 158 G N 0.359 109.147 108.800 -0.021 0.000 2.186 158 G HA2 -0.020 3.917 3.960 -0.039 0.000 0.130 158 G HA3 -0.020 3.917 3.960 -0.039 0.000 0.130 158 G C -0.488 174.362 174.900 -0.082 0.000 1.031 158 G CA -0.031 45.042 45.100 -0.045 0.000 0.697 158 G HN 1.244 nan 8.290 nan 0.000 0.494 159 V N -1.810 118.076 119.914 -0.048 0.000 2.630 159 V HA 0.949 5.045 4.120 -0.039 0.000 0.305 159 V C -0.159 175.948 176.094 0.021 0.000 1.046 159 V CA -1.543 60.728 62.300 -0.048 0.000 0.934 159 V CB 2.132 33.971 31.823 0.026 0.000 1.003 159 V HN 0.607 nan 8.190 nan 0.000 0.451 160 L N 4.270 125.509 121.223 0.025 0.000 2.349 160 L HA 0.682 4.999 4.340 -0.039 0.000 0.278 160 L C -0.611 176.306 176.870 0.079 0.000 0.996 160 L CA -0.035 54.836 54.840 0.053 0.000 0.825 160 L CB 1.635 43.710 42.059 0.025 0.000 1.243 160 L HN 0.845 nan 8.230 nan 0.000 0.412 161 N N 2.297 121.059 118.700 0.103 0.000 2.321 161 N HA 0.629 5.346 4.740 -0.039 0.000 0.299 161 N C -1.337 174.241 175.510 0.113 0.000 1.048 161 N CA -0.472 52.615 53.050 0.062 0.000 0.836 161 N CB 2.187 40.719 38.487 0.074 0.000 1.269 161 N HN 0.442 nan 8.380 nan 0.000 0.486 162 S N 1.162 116.869 115.700 0.012 0.000 2.546 162 S HA 0.571 5.018 4.470 -0.039 0.000 0.272 162 S C -1.767 172.898 174.600 0.107 0.000 1.140 162 S CA -0.727 57.571 58.200 0.164 0.000 0.920 162 S CB 0.771 64.039 63.200 0.114 0.000 1.083 162 S HN 0.421 nan 8.310 nan 0.000 0.476 163 W N 3.344 124.712 121.300 0.113 0.000 2.666 163 W HA 0.343 4.977 4.660 -0.042 0.000 0.334 163 W C 0.799 177.381 176.519 0.105 0.000 1.051 163 W CA -0.765 56.659 57.345 0.132 0.000 1.224 163 W CB 1.992 31.523 29.460 0.118 0.000 1.405 163 W HN 0.841 nan 8.180 nan 0.000 0.513 164 T N -1.205 113.544 114.554 0.325 0.000 2.753 164 T HA 0.160 4.486 4.350 -0.039 0.000 0.309 164 T C 0.125 175.000 174.700 0.292 0.000 1.043 164 T CA -0.371 61.849 62.100 0.199 0.000 0.964 164 T CB 1.093 70.017 68.868 0.092 0.000 1.206 164 T HN 0.258 nan 8.240 nan 0.000 0.528 165 D N -0.108 120.403 120.400 0.184 0.000 2.478 165 D HA 0.147 4.763 4.640 -0.039 0.000 0.263 165 D C 0.043 176.384 176.300 0.069 0.000 1.153 165 D CA -0.501 53.631 54.000 0.219 0.000 1.038 165 D CB 0.846 41.730 40.800 0.140 0.000 1.120 165 D HN 0.562 nan 8.370 nan 0.000 0.564 166 Q N 1.217 120.970 119.800 -0.078 0.000 2.311 166 Q HA -0.040 4.277 4.340 -0.039 0.000 0.272 166 Q C -0.420 175.418 176.000 -0.271 0.000 1.012 166 Q CA 0.021 55.497 55.803 -0.545 0.000 0.891 166 Q CB 0.717 29.170 28.738 -0.476 0.000 1.201 166 Q HN 0.354 nan 8.270 nan 0.000 0.391 167 D N 2.243 122.467 120.400 -0.293 0.000 2.417 167 D HA -0.022 4.594 4.640 -0.039 0.000 0.250 167 D C 0.114 176.342 176.300 -0.120 0.000 1.166 167 D CA 0.154 54.056 54.000 -0.164 0.000 0.881 167 D CB 1.023 41.732 40.800 -0.150 0.000 1.164 167 D HN 0.557 nan 8.370 nan 0.000 0.467 168 S N 3.254 118.911 115.700 -0.072 0.000 2.474 168 S HA -0.131 4.315 4.470 -0.039 0.000 0.235 168 S C 1.516 176.093 174.600 -0.039 0.000 0.997 168 S CA 0.735 58.910 58.200 -0.041 0.000 0.949 168 S CB 0.272 63.462 63.200 -0.016 0.000 0.766 168 S HN 0.451 nan 8.310 nan 0.000 0.517 169 K N 1.780 122.150 120.400 -0.050 0.000 2.172 169 K HA 0.010 4.306 4.320 -0.039 0.000 0.203 169 K C 1.002 177.569 176.600 -0.055 0.000 1.040 169 K CA 1.386 57.648 56.287 -0.043 0.000 0.974 169 K CB 0.102 32.579 32.500 -0.038 0.000 0.857 169 K HN 0.308 nan 8.250 nan 0.000 0.464 170 D N -1.670 118.686 120.400 -0.073 0.000 2.469 170 D HA 0.148 4.765 4.640 -0.039 0.000 0.215 170 D C -0.433 175.794 176.300 -0.122 0.000 1.154 170 D CA 0.080 54.032 54.000 -0.081 0.000 0.832 170 D CB 0.407 41.169 40.800 -0.062 0.000 1.008 170 D HN 0.025 nan 8.370 nan 0.000 0.506 171 S N -0.715 114.897 115.700 -0.147 0.000 3.445 171 S HA -0.194 4.253 4.470 -0.039 0.000 0.319 171 S C 0.660 175.114 174.600 -0.243 0.000 1.209 171 S CA 1.158 59.233 58.200 -0.207 0.000 0.934 171 S CB -2.475 60.593 63.200 -0.219 0.000 0.999 171 S HN 0.852 nan 8.310 nan 0.000 0.582 172 T N -1.561 112.876 114.554 -0.195 0.000 2.849 172 T HA 0.749 5.076 4.350 -0.039 0.000 0.276 172 T C -0.237 174.237 174.700 -0.378 0.000 0.971 172 T CA -0.525 61.503 62.100 -0.119 0.000 0.949 172 T CB 0.904 69.736 68.868 -0.061 0.000 1.093 172 T HN 0.157 nan 8.240 nan 0.000 0.545 173 Y N -1.106 119.061 120.300 -0.221 0.000 2.602 173 Y HA 0.680 5.208 4.550 -0.037 0.000 0.342 173 Y C 0.290 175.832 175.900 -0.597 0.000 1.029 173 Y CA -0.831 57.067 58.100 -0.336 0.000 1.080 173 Y CB 2.726 40.967 38.460 -0.365 0.000 1.284 173 Y HN 0.821 nan 8.280 nan 0.000 0.485 174 S N 1.834 117.475 115.700 -0.098 0.000 2.556 174 S HA 0.668 5.114 4.470 -0.039 0.000 0.271 174 S C -1.478 173.184 174.600 0.103 0.000 1.135 174 S CA -0.856 57.339 58.200 -0.009 0.000 0.858 174 S CB 1.988 65.173 63.200 -0.024 0.000 1.114 174 S HN 0.605 nan 8.310 nan 0.000 0.468 175 M N 1.970 121.644 119.600 0.124 0.000 2.501 175 M HA 0.558 5.015 4.480 -0.039 0.000 0.293 175 M C -1.434 174.865 176.300 -0.002 0.000 1.192 175 M CA -0.385 54.812 55.300 -0.171 0.000 0.886 175 M CB 2.174 34.457 32.600 -0.529 0.000 1.710 175 M HN 0.643 nan 8.290 nan 0.000 0.457 176 S N 1.672 117.368 115.700 -0.007 0.000 2.473 176 S HA 0.625 5.071 4.470 -0.039 0.000 0.307 176 S C -1.239 173.396 174.600 0.058 0.000 1.094 176 S CA -0.400 57.913 58.200 0.188 0.000 1.070 176 S CB 1.486 64.848 63.200 0.271 0.000 1.019 176 S HN 0.672 nan 8.310 nan 0.000 0.480 177 S N 3.279 119.047 115.700 0.113 0.000 2.605 177 S HA 0.650 5.097 4.470 -0.039 0.000 0.308 177 S C -1.025 173.750 174.600 0.291 0.000 1.113 177 S CA -0.427 57.896 58.200 0.205 0.000 1.049 177 S CB 0.989 64.353 63.200 0.272 0.000 1.001 177 S HN 0.722 nan 8.310 nan 0.000 0.480 178 T N 5.274 119.910 114.554 0.137 0.000 2.786 178 T HA 0.449 4.775 4.350 -0.039 0.000 0.283 178 T C -0.872 173.676 174.700 -0.253 0.000 0.992 178 T CA -0.423 61.652 62.100 -0.040 0.000 0.954 178 T CB 1.049 69.879 68.868 -0.062 0.000 0.934 178 T HN 0.543 nan 8.240 nan 0.000 0.440 179 L N 4.661 125.520 121.223 -0.606 0.000 2.272 179 L HA 0.618 4.934 4.340 -0.039 0.000 0.289 179 L C -0.011 176.605 176.870 -0.423 0.000 1.032 179 L CA 0.006 54.389 54.840 -0.762 0.000 0.810 179 L CB 0.862 42.091 42.059 -1.385 0.000 1.205 179 L HN 0.707 nan 8.230 nan 0.000 0.422 180 T N 3.927 118.319 114.554 -0.269 0.000 2.797 180 T HA 0.792 5.118 4.350 -0.039 0.000 0.279 180 T C -0.490 174.133 174.700 -0.128 0.000 0.991 180 T CA -0.680 61.312 62.100 -0.180 0.000 0.979 180 T CB 1.704 70.496 68.868 -0.128 0.000 0.943 180 T HN 0.390 nan 8.240 nan 0.000 0.444 181 L N 1.820 122.982 121.223 -0.103 0.000 2.502 181 L HA 0.709 5.026 4.340 -0.039 0.000 0.253 181 L C 0.326 177.184 176.870 -0.020 0.000 1.070 181 L CA -0.597 54.223 54.840 -0.033 0.000 0.871 181 L CB 2.353 44.429 42.059 0.028 0.000 1.487 181 L HN 1.006 nan 8.230 nan 0.000 0.408 182 T N -2.712 111.858 114.554 0.027 0.000 2.909 182 T HA 0.281 4.607 4.350 -0.039 0.000 0.286 182 T C 0.964 175.701 174.700 0.062 0.000 1.002 182 T CA -0.467 61.648 62.100 0.025 0.000 1.074 182 T CB 1.113 70.002 68.868 0.034 0.000 0.984 182 T HN 0.646 nan 8.240 nan 0.000 0.495 183 K N 1.441 121.863 120.400 0.036 0.000 2.059 183 K HA -0.285 4.011 4.320 -0.039 0.000 0.212 183 K C 1.206 177.890 176.600 0.140 0.000 1.050 183 K CA 2.531 58.863 56.287 0.076 0.000 0.927 183 K CB -0.519 32.005 32.500 0.040 0.000 0.714 183 K HN 0.742 nan 8.250 nan 0.000 0.447 184 D N 0.235 120.689 120.400 0.089 0.000 2.127 184 D HA -0.226 4.390 4.640 -0.039 0.000 0.190 184 D C 1.860 178.217 176.300 0.096 0.000 1.000 184 D CA 1.845 55.891 54.000 0.075 0.000 0.839 184 D CB -0.145 40.684 40.800 0.048 0.000 0.955 184 D HN 0.474 nan 8.370 nan 0.000 0.446 185 E N -1.191 119.086 120.200 0.128 0.000 2.152 185 E HA -0.186 4.140 4.350 -0.039 0.000 0.192 185 E C 1.905 178.683 176.600 0.298 0.000 0.983 185 E CA 0.260 56.765 56.400 0.175 0.000 0.818 185 E CB -0.099 29.715 29.700 0.190 0.000 0.758 185 E HN 0.394 nan 8.360 nan 0.000 0.467 186 Y N 1.822 122.221 120.300 0.165 0.000 2.145 186 Y HA -0.159 4.368 4.550 -0.038 0.000 0.286 186 Y C 1.531 177.568 175.900 0.228 0.000 1.145 186 Y CA 1.998 60.224 58.100 0.210 0.000 1.148 186 Y CB -0.009 38.479 38.460 0.047 0.000 0.981 186 Y HN 0.026 nan 8.280 nan 0.000 0.507 187 E N -0.067 120.191 120.200 0.098 0.000 2.516 187 E HA -0.128 4.199 4.350 -0.039 0.000 0.199 187 E C 1.732 178.287 176.600 -0.074 0.000 1.069 187 E CA 0.107 56.497 56.400 -0.016 0.000 0.876 187 E CB -0.050 29.688 29.700 0.064 0.000 0.843 187 E HN 0.413 nan 8.360 nan 0.000 0.530 188 R N 0.288 120.706 120.500 -0.135 0.000 2.334 188 R HA 0.048 4.364 4.340 -0.039 0.000 0.212 188 R C 0.013 176.028 176.300 -0.475 0.000 0.897 188 R CA 0.106 56.020 56.100 -0.309 0.000 1.056 188 R CB 0.479 30.530 30.300 -0.415 0.000 1.046 188 R HN 0.118 nan 8.270 nan 0.000 0.513 189 H N -1.125 117.911 119.070 -0.058 0.000 2.679 189 H HA 0.143 4.676 4.556 -0.039 0.000 0.367 189 H C -0.268 174.970 175.328 -0.150 0.000 1.162 189 H CA -0.649 55.322 56.048 -0.128 0.000 1.181 189 H CB 2.224 31.868 29.762 -0.196 0.000 1.693 189 H HN -0.055 nan 8.280 nan 0.000 0.538 190 N N 0.746 119.404 118.700 -0.071 0.000 2.322 190 N HA -0.087 4.629 4.740 -0.039 0.000 0.186 190 N C -0.151 175.278 175.510 -0.135 0.000 1.037 190 N CA 0.572 53.581 53.050 -0.070 0.000 0.869 190 N CB 0.461 38.914 38.487 -0.057 0.000 1.036 190 N HN 0.536 nan 8.380 nan 0.000 0.439 191 S N -0.752 114.765 115.700 -0.306 0.000 2.472 191 S HA 0.491 4.938 4.470 -0.039 0.000 0.303 191 S C -1.345 172.850 174.600 -0.674 0.000 1.099 191 S CA -0.716 57.274 58.200 -0.350 0.000 1.077 191 S CB 1.042 64.123 63.200 -0.199 0.000 1.031 191 S HN 0.182 nan 8.310 nan 0.000 0.487 192 Y N 1.257 121.283 120.300 -0.457 0.000 2.326 192 Y HA 0.593 5.120 4.550 -0.038 0.000 0.331 192 Y C 0.616 176.344 175.900 -0.287 0.000 0.962 192 Y CA -0.552 57.326 58.100 -0.370 0.000 1.167 192 Y CB 2.131 40.269 38.460 -0.537 0.000 1.148 192 Y HN 0.894 nan 8.280 nan 0.000 0.463 193 T N 1.041 115.589 114.554 -0.011 0.000 2.886 193 T HA 0.598 4.924 4.350 -0.039 0.000 0.292 193 T C -0.824 173.736 174.700 -0.233 0.000 1.012 193 T CA -0.785 61.255 62.100 -0.100 0.000 0.982 193 T CB 0.717 69.516 68.868 -0.114 0.000 1.018 193 T HN 0.848 nan 8.240 nan 0.000 0.451 194 c N 3.705 122.024 118.600 -0.468 0.000 2.319 194 c HA 0.774 5.320 4.570 -0.039 0.000 0.323 194 c C -0.195 173.628 174.090 -0.446 0.000 1.277 194 c CA -0.680 55.162 56.329 -0.811 0.000 1.517 194 c CB -0.195 41.399 42.510 -1.527 0.000 2.206 194 c HN 0.988 nan 8.230 nan 0.000 0.486 195 E N 2.390 122.381 120.200 -0.347 0.000 2.204 195 E HA 0.673 5.000 4.350 -0.039 0.000 0.276 195 E C -0.305 176.173 176.600 -0.205 0.000 0.974 195 E CA -0.363 55.907 56.400 -0.217 0.000 0.815 195 E CB 2.128 31.740 29.700 -0.147 0.000 1.119 195 E HN 0.976 nan 8.360 nan 0.000 0.393 196 A N 1.631 124.356 122.820 -0.159 0.000 2.371 196 A HA 0.580 4.877 4.320 -0.039 0.000 0.311 196 A C -0.491 177.043 177.584 -0.083 0.000 1.068 196 A CA -0.778 51.174 52.037 -0.141 0.000 0.744 196 A CB 1.488 20.378 19.000 -0.184 0.000 1.239 196 A HN 0.570 nan 8.150 nan 0.000 0.435 197 T N -0.256 114.267 114.554 -0.052 0.000 2.792 197 T HA 0.669 4.995 4.350 -0.039 0.000 0.280 197 T C -0.782 173.937 174.700 0.033 0.000 0.990 197 T CA -0.415 61.676 62.100 -0.015 0.000 0.960 197 T CB 0.830 69.686 68.868 -0.020 0.000 0.939 197 T HN 0.751 nan 8.240 nan 0.000 0.439 198 H N 2.173 121.198 119.070 -0.076 0.000 2.856 198 H HA 0.322 4.856 4.556 -0.037 0.000 0.355 198 H C 0.426 175.739 175.328 -0.025 0.000 1.079 198 H CA -0.670 55.339 56.048 -0.066 0.000 1.240 198 H CB 2.026 31.726 29.762 -0.104 0.000 1.701 198 H HN 0.716 nan 8.280 nan 0.000 0.527 199 K N 1.209 121.395 120.400 -0.357 0.000 2.444 199 K HA -0.116 4.180 4.320 -0.039 0.000 0.200 199 K C 1.405 177.948 176.600 -0.095 0.000 1.045 199 K CA 1.813 57.978 56.287 -0.203 0.000 0.934 199 K CB 0.074 32.449 32.500 -0.208 0.000 0.756 199 K HN 0.589 nan 8.250 nan 0.000 0.477 200 T N -2.059 112.483 114.554 -0.019 0.000 3.155 200 T HA -0.024 4.302 4.350 -0.039 0.000 0.264 200 T C 0.590 175.334 174.700 0.072 0.000 1.160 200 T CA 0.200 62.360 62.100 0.100 0.000 1.075 200 T CB 0.057 69.075 68.868 0.250 0.000 0.921 200 T HN 0.031 nan 8.240 nan 0.000 0.533 201 S N -0.015 115.711 115.700 0.043 0.000 2.556 201 S HA 0.377 4.824 4.470 -0.039 0.000 0.280 201 S C 0.871 175.477 174.600 0.009 0.000 1.141 201 S CA -0.069 58.148 58.200 0.028 0.000 0.883 201 S CB 1.155 64.376 63.200 0.035 0.000 1.103 201 S HN 0.336 nan 8.310 nan 0.000 0.453 202 T N 0.911 115.467 114.554 0.002 0.000 2.995 202 T HA 0.145 4.472 4.350 -0.039 0.000 0.269 202 T C 0.762 175.458 174.700 -0.007 0.000 1.091 202 T CA 0.668 62.765 62.100 -0.006 0.000 1.128 202 T CB -0.278 68.586 68.868 -0.006 0.000 0.891 202 T HN 0.436 nan 8.240 nan 0.000 0.492 203 S N 3.161 118.859 115.700 -0.003 0.000 2.562 203 S HA 0.512 4.958 4.470 -0.039 0.000 0.275 203 S C -2.441 172.152 174.600 -0.012 0.000 1.281 203 S CA -1.094 57.101 58.200 -0.008 0.000 1.045 203 S CB 1.090 64.286 63.200 -0.007 0.000 0.962 203 S HN 0.283 nan 8.310 nan 0.000 0.503 204 P HA 0.349 nan 4.420 nan 0.000 0.277 204 P C -0.870 176.406 177.300 -0.040 0.000 1.240 204 P CA -0.488 62.592 63.100 -0.033 0.000 0.798 204 P CB 0.381 32.056 31.700 -0.042 0.000 0.979 205 I N 1.557 122.095 120.570 -0.054 0.000 2.301 205 I HA 0.145 4.291 4.170 -0.039 0.000 0.292 205 I C -0.321 175.745 176.117 -0.085 0.000 1.046 205 I CA -0.541 60.723 61.300 -0.061 0.000 1.282 205 I CB 0.676 38.636 38.000 -0.067 0.000 1.409 205 I HN -0.055 nan 8.210 nan 0.000 0.484 206 V N 6.435 126.306 119.914 -0.073 0.000 2.304 206 V HA 0.271 4.367 4.120 -0.039 0.000 0.269 206 V C 0.159 176.207 176.094 -0.077 0.000 1.036 206 V CA -0.643 61.605 62.300 -0.086 0.000 0.840 206 V CB 0.865 32.648 31.823 -0.067 0.000 1.036 206 V HN 0.519 nan 8.190 nan 0.000 0.466 207 K N 3.207 123.547 120.400 -0.100 0.000 2.213 207 K HA 0.710 5.006 4.320 -0.039 0.000 0.270 207 K C -0.393 176.176 176.600 -0.052 0.000 1.002 207 K CA 0.140 56.387 56.287 -0.067 0.000 0.868 207 K CB 1.621 34.075 32.500 -0.077 0.000 1.093 207 K HN 0.638 nan 8.250 nan 0.000 0.454 208 S N 2.956 118.657 115.700 0.002 0.000 2.661 208 S HA 0.870 5.316 4.470 -0.039 0.000 0.285 208 S C -1.885 172.803 174.600 0.146 0.000 1.138 208 S CA -0.671 57.537 58.200 0.013 0.000 0.855 208 S CB 0.375 63.559 63.200 -0.027 0.000 1.136 208 S HN 0.480 nan 8.310 nan 0.000 0.484 209 F N 0.603 120.604 119.950 0.085 0.000 2.688 209 F HA 0.606 5.109 4.527 -0.040 0.000 0.308 209 F C -1.538 174.345 175.800 0.140 0.000 1.117 209 F CA -0.994 57.065 58.000 0.097 0.000 0.976 209 F CB 0.739 39.797 39.000 0.097 0.000 1.291 209 F HN 0.394 nan 8.300 nan 0.000 0.439 210 N N 3.405 122.325 118.700 0.367 0.000 2.400 210 N HA 0.288 5.004 4.740 -0.039 0.000 0.288 210 N C 0.720 176.482 175.510 0.421 0.000 1.024 210 N CA -0.661 52.534 53.050 0.241 0.000 0.894 210 N CB 2.508 41.073 38.487 0.129 0.000 1.173 210 N HN 0.935 nan 8.380 nan 0.000 0.487 211 R N 2.908 123.638 120.500 0.382 0.000 2.094 211 R HA -0.153 4.163 4.340 -0.039 0.000 0.239 211 R C -0.101 176.317 176.300 0.196 0.000 1.137 211 R CA 1.510 57.816 56.100 0.343 0.000 0.943 211 R CB -0.321 30.035 30.300 0.093 0.000 0.850 211 R HN 0.658 nan 8.270 nan 0.000 0.433 212 N N 1.289 120.061 118.700 0.120 0.000 2.790 212 N HA -0.213 4.503 4.740 -0.039 0.000 0.272 212 N C -1.089 174.469 175.510 0.079 0.000 0.957 212 N CA 0.485 53.583 53.050 0.079 0.000 0.859 212 N CB -0.405 38.124 38.487 0.070 0.000 0.922 212 N HN 0.291 nan 8.380 nan 0.000 0.576 213 E N 0.677 120.928 120.200 0.085 0.000 2.081 213 E HA 0.350 4.676 4.350 -0.039 0.000 0.281 213 E C -0.739 175.897 176.600 0.059 0.000 0.986 213 E CA -0.479 55.970 56.400 0.081 0.000 0.796 213 E CB 0.464 30.237 29.700 0.121 0.000 1.085 213 E HN 0.263 nan 8.360 nan 0.000 0.398 214 C N 0.000 119.327 119.300 0.044 0.000 2.653 214 C HA 0.000 4.436 4.460 -0.039 0.000 0.325 214 C CA 0.000 59.038 59.018 0.033 0.000 1.963 214 C CB 0.000 27.756 27.740 0.027 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568