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 1fv1_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.522 176.600 -0.130 0.000 1.382 3 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 3 E CB 0.000 29.652 29.700 -0.081 0.000 0.812 4 E N 1.284 121.387 120.200 -0.161 0.000 2.280 4 E HA 0.150 4.499 4.350 -0.002 0.000 0.197 4 E C -0.278 175.949 176.600 -0.622 0.000 0.913 4 E CA 0.054 56.254 56.400 -0.333 0.000 0.995 4 E CB 0.579 30.155 29.700 -0.206 0.000 0.991 4 E HN 0.448 nan 8.360 nan 0.000 0.484 5 H N -0.595 118.424 119.070 -0.084 0.000 2.851 5 H HA 0.454 5.009 4.556 -0.002 0.000 0.372 5 H C -1.183 174.029 175.328 -0.194 0.000 1.158 5 H CA -0.631 55.301 56.048 -0.195 0.000 1.159 5 H CB 2.067 31.774 29.762 -0.090 0.000 1.757 5 H HN -0.095 nan 8.280 nan 0.000 0.546 6 V N 3.846 123.637 119.914 -0.205 0.000 2.623 6 V HA 0.364 4.483 4.120 -0.002 0.000 0.304 6 V C -0.030 175.975 176.094 -0.149 0.000 1.054 6 V CA -0.574 61.641 62.300 -0.142 0.000 0.882 6 V CB 2.197 33.937 31.823 -0.139 0.000 1.002 6 V HN 0.528 nan 8.190 nan 0.000 0.424 7 I N 5.541 126.096 120.570 -0.025 0.000 2.406 7 I HA 0.559 4.728 4.170 -0.002 0.000 0.290 7 I C -0.798 175.252 176.117 -0.111 0.000 0.999 7 I CA -0.445 60.873 61.300 0.031 0.000 1.124 7 I CB 1.866 39.972 38.000 0.177 0.000 1.289 7 I HN 0.429 nan 8.210 nan 0.000 0.441 8 I N 5.726 126.172 120.570 -0.207 0.000 2.466 8 I HA 0.248 4.417 4.170 -0.002 0.000 0.289 8 I C -0.353 175.386 176.117 -0.630 0.000 1.026 8 I CA -0.595 60.509 61.300 -0.326 0.000 1.078 8 I CB 2.118 39.994 38.000 -0.207 0.000 1.249 8 I HN 0.570 nan 8.210 nan 0.000 0.429 9 Q N 5.980 125.310 119.800 -0.783 0.000 2.421 9 Q HA 0.619 4.957 4.340 -0.002 0.000 0.242 9 Q C -1.069 174.579 176.000 -0.587 0.000 1.024 9 Q CA -0.544 54.629 55.803 -1.049 0.000 0.891 9 Q CB 1.224 29.438 28.738 -0.872 0.000 1.222 9 Q HN 0.778 nan 8.270 nan 0.000 0.483 10 A N 4.886 127.396 122.820 -0.517 0.000 2.303 10 A HA 0.574 4.893 4.320 -0.002 0.000 0.320 10 A C -0.928 176.492 177.584 -0.273 0.000 1.192 10 A CA -0.621 51.250 52.037 -0.276 0.000 0.821 10 A CB 0.768 19.689 19.000 -0.131 0.000 1.188 10 A HN 0.867 nan 8.150 nan 0.000 0.492 11 E N 1.044 121.176 120.200 -0.113 0.000 2.393 11 E HA 0.818 5.167 4.350 -0.002 0.000 0.273 11 E C -1.181 175.540 176.600 0.203 0.000 0.918 11 E CA -0.725 55.666 56.400 -0.014 0.000 0.773 11 E CB 2.095 31.819 29.700 0.039 0.000 1.275 11 E HN 0.876 nan 8.360 nan 0.000 0.451 12 F N -0.709 119.324 119.950 0.138 0.000 2.693 12 F HA 0.677 5.207 4.527 0.005 0.000 0.309 12 F C -2.275 173.624 175.800 0.165 0.000 1.129 12 F CA -1.275 56.809 58.000 0.140 0.000 0.948 12 F CB 1.328 40.409 39.000 0.136 0.000 1.315 12 F HN 0.557 nan 8.300 nan 0.000 0.447 13 Y N 2.786 123.344 120.300 0.431 0.000 2.421 13 Y HA 0.733 5.281 4.550 -0.003 0.000 0.339 13 Y C -2.086 173.993 175.900 0.298 0.000 0.996 13 Y CA -1.256 57.016 58.100 0.286 0.000 1.046 13 Y CB 1.971 40.518 38.460 0.146 0.000 1.226 13 Y HN 0.942 nan 8.280 nan 0.000 0.445 14 L N 6.681 127.767 121.223 -0.227 0.000 2.349 14 L HA 0.593 4.931 4.340 -0.002 0.000 0.278 14 L C -1.635 175.177 176.870 -0.097 0.000 0.996 14 L CA -0.326 54.465 54.840 -0.081 0.000 0.825 14 L CB 1.150 43.161 42.059 -0.081 0.000 1.243 14 L HN 0.665 nan 8.230 nan 0.000 0.412 15 N N 5.214 123.958 118.700 0.074 0.000 2.417 15 N HA 0.581 5.320 4.740 -0.002 0.000 0.300 15 N C -2.024 173.511 175.510 0.041 0.000 1.102 15 N CA -1.290 51.823 53.050 0.105 0.000 0.886 15 N CB 1.854 40.444 38.487 0.172 0.000 1.203 15 N HN 0.490 nan 8.380 nan 0.000 0.496 16 P HA 0.156 nan 4.420 nan 0.000 0.255 16 P C -0.448 176.876 177.300 0.041 0.000 1.248 16 P CA 0.325 63.450 63.100 0.042 0.000 0.807 16 P CB 0.456 32.163 31.700 0.012 0.000 1.150 17 D N 0.889 121.304 120.400 0.026 0.000 2.218 17 D HA -0.142 4.497 4.640 -0.002 0.000 0.204 17 D C 0.534 176.830 176.300 -0.008 0.000 0.976 17 D CA 0.697 54.715 54.000 0.030 0.000 0.853 17 D CB -0.394 40.438 40.800 0.053 0.000 0.939 17 D HN 0.207 nan 8.370 nan 0.000 0.481 18 Q N -0.819 118.940 119.800 -0.068 0.000 2.478 18 Q HA -0.143 4.195 4.340 -0.002 0.000 0.286 18 Q C -0.880 174.945 176.000 -0.293 0.000 1.299 18 Q CA 0.217 55.953 55.803 -0.112 0.000 0.826 18 Q CB -2.200 26.614 28.738 0.127 0.000 1.199 18 Q HN 0.206 nan 8.270 nan 0.000 0.451 19 S N -0.320 115.122 115.700 -0.429 0.000 2.475 19 S HA 0.819 5.288 4.470 -0.002 0.000 0.298 19 S C 0.351 174.707 174.600 -0.407 0.000 1.119 19 S CA -0.135 57.913 58.200 -0.254 0.000 1.085 19 S CB 2.029 65.197 63.200 -0.054 0.000 1.028 19 S HN 0.452 nan 8.310 nan 0.000 0.489 20 G N 0.777 109.407 108.800 -0.283 0.000 2.574 20 G HA2 0.683 4.641 3.960 -0.002 0.000 0.299 20 G HA3 0.683 4.641 3.960 -0.002 0.000 0.299 20 G C -1.661 172.947 174.900 -0.487 0.000 1.298 20 G CA -0.577 44.329 45.100 -0.323 0.000 0.952 20 G HN 0.610 nan 8.290 nan 0.000 0.477 21 E N -0.399 119.357 120.200 -0.740 0.000 2.366 21 E HA 0.603 4.952 4.350 -0.002 0.000 0.278 21 E C -2.250 174.268 176.600 -0.136 0.000 0.923 21 E CA -0.812 55.282 56.400 -0.509 0.000 0.761 21 E CB 2.575 31.749 29.700 -0.878 0.000 1.231 21 E HN 0.305 nan 8.360 nan 0.000 0.443 22 F N 5.206 125.112 119.950 -0.072 0.000 2.617 22 F HA 0.507 5.034 4.527 -0.000 0.000 0.325 22 F C -1.478 174.331 175.800 0.015 0.000 1.179 22 F CA -0.479 57.531 58.000 0.015 0.000 0.965 22 F CB 1.270 40.326 39.000 0.094 0.000 1.232 22 F HN 0.560 nan 8.300 nan 0.000 0.461 23 M N 4.384 123.795 119.600 -0.316 0.000 2.664 23 M HA 0.698 5.177 4.480 -0.002 0.000 0.279 23 M C -2.358 173.685 176.300 -0.429 0.000 1.275 23 M CA -0.650 54.489 55.300 -0.270 0.000 0.829 23 M CB 1.907 34.473 32.600 -0.056 0.000 1.727 23 M HN 0.262 nan 8.290 nan 0.000 0.459 24 F N 0.981 120.456 119.950 -0.792 0.000 2.482 24 F HA 0.650 5.177 4.527 -0.000 0.000 0.331 24 F C -0.620 175.028 175.800 -0.253 0.000 1.115 24 F CA -0.493 57.163 58.000 -0.573 0.000 0.955 24 F CB 1.510 40.075 39.000 -0.726 0.000 1.136 24 F HN 0.736 nan 8.300 nan 0.000 0.452 25 D N 3.296 123.661 120.400 -0.058 0.000 2.362 25 D HA 0.260 4.898 4.640 -0.002 0.000 0.247 25 D C -1.756 174.618 176.300 0.122 0.000 1.050 25 D CA -0.265 53.760 54.000 0.041 0.000 0.839 25 D CB 1.803 42.593 40.800 -0.017 0.000 1.283 25 D HN 0.351 nan 8.370 nan 0.000 0.477 26 F N 3.308 123.279 119.950 0.035 0.000 2.496 26 F HA 0.217 4.743 4.527 -0.000 0.000 0.341 26 F C -0.309 175.525 175.800 0.057 0.000 1.134 26 F CA -0.696 57.328 58.000 0.040 0.000 0.968 26 F CB 0.676 39.691 39.000 0.025 0.000 1.205 26 F HN 0.243 nan 8.300 nan 0.000 0.436 27 D N 4.579 124.710 120.400 -0.449 0.000 2.701 27 D HA -0.189 4.449 4.640 -0.002 0.000 0.235 27 D C 1.255 177.517 176.300 -0.063 0.000 1.155 27 D CA 1.837 55.658 54.000 -0.298 0.000 0.649 27 D CB -1.160 39.413 40.800 -0.378 0.000 1.050 27 D HN 1.259 nan 8.370 nan 0.000 0.425 28 G N -0.971 107.823 108.800 -0.011 0.000 2.176 28 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.253 28 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.253 28 G C -0.142 174.829 174.900 0.119 0.000 0.979 28 G CA 0.329 45.463 45.100 0.056 0.000 0.641 28 G HN 0.484 nan 8.290 nan 0.000 0.530 29 D N 0.252 120.743 120.400 0.151 0.000 2.342 29 D HA 0.422 5.060 4.640 -0.002 0.000 0.243 29 D C -0.224 176.205 176.300 0.215 0.000 1.019 29 D CA -0.443 53.669 54.000 0.186 0.000 0.864 29 D CB 1.568 42.499 40.800 0.219 0.000 1.315 29 D HN 0.334 nan 8.370 nan 0.000 0.468 30 E N 2.091 122.420 120.200 0.214 0.000 2.259 30 E HA 0.128 4.477 4.350 -0.002 0.000 0.281 30 E C 0.723 177.514 176.600 0.318 0.000 1.037 30 E CA -0.290 56.241 56.400 0.219 0.000 0.854 30 E CB 0.801 30.628 29.700 0.211 0.000 1.051 30 E HN 0.417 nan 8.360 nan 0.000 0.409 31 I N 4.908 125.642 120.570 0.274 0.000 2.339 31 I HA 0.020 4.189 4.170 -0.002 0.000 0.245 31 I C 0.571 177.037 176.117 0.581 0.000 1.096 31 I CA 0.689 62.225 61.300 0.394 0.000 1.408 31 I CB -0.018 38.160 38.000 0.297 0.000 1.092 31 I HN 0.479 nan 8.210 nan 0.000 0.423 32 F N -0.372 119.689 119.950 0.185 0.000 2.807 32 F HA 0.485 5.013 4.527 0.000 0.000 0.316 32 F C -0.962 174.849 175.800 0.018 0.000 1.162 32 F CA -1.213 56.762 58.000 -0.041 0.000 0.910 32 F CB 0.868 39.521 39.000 -0.578 0.000 1.314 32 F HN -0.025 nan 8.300 nan 0.000 0.454 33 H N -0.618 118.536 119.070 0.139 0.000 3.008 33 H HA 0.792 5.347 4.556 -0.001 0.000 0.354 33 H C -2.149 173.324 175.328 0.241 0.000 1.252 33 H CA -1.166 54.955 56.048 0.121 0.000 1.117 33 H CB 1.520 31.333 29.762 0.085 0.000 1.857 33 H HN 0.706 nan 8.280 nan 0.000 0.547 34 V N 1.712 121.837 119.914 0.352 0.000 2.398 34 V HA 0.052 4.171 4.120 -0.002 0.000 0.286 34 V C 0.257 176.503 176.094 0.254 0.000 1.026 34 V CA -0.586 61.837 62.300 0.205 0.000 0.868 34 V CB 1.301 33.249 31.823 0.209 0.000 0.982 34 V HN 0.761 nan 8.190 nan 0.000 0.443 35 D N 5.536 126.019 120.400 0.139 0.000 2.342 35 D HA 0.064 4.703 4.640 -0.002 0.000 0.260 35 D C 1.043 177.415 176.300 0.119 0.000 1.278 35 D CA -0.380 53.720 54.000 0.168 0.000 0.910 35 D CB 1.172 42.034 40.800 0.103 0.000 1.079 35 D HN 0.317 nan 8.370 nan 0.000 0.496 36 M N 3.322 122.997 119.600 0.125 0.000 2.159 36 M HA -0.137 4.342 4.480 -0.002 0.000 0.263 36 M C 2.059 178.404 176.300 0.075 0.000 1.063 36 M CA 0.927 56.283 55.300 0.093 0.000 1.110 36 M CB -1.591 31.062 32.600 0.089 0.000 1.374 36 M HN 0.486 nan 8.290 nan 0.000 0.411 37 A N 0.714 123.580 122.820 0.077 0.000 1.835 37 A HA -0.160 4.159 4.320 -0.002 0.000 0.215 37 A C 2.251 179.867 177.584 0.053 0.000 1.199 37 A CA 1.679 53.754 52.037 0.064 0.000 0.615 37 A CB -0.609 18.430 19.000 0.066 0.000 0.838 37 A HN 0.499 nan 8.150 nan 0.000 0.444 38 K N -0.923 119.509 120.400 0.054 0.000 2.486 38 K HA 0.023 4.342 4.320 -0.002 0.000 0.194 38 K C -0.103 176.514 176.600 0.029 0.000 1.033 38 K CA 0.571 56.881 56.287 0.040 0.000 1.004 38 K CB 0.096 32.619 32.500 0.039 0.000 0.798 38 K HN 0.185 nan 8.250 nan 0.000 0.495 39 K N 1.143 121.563 120.400 0.034 0.000 3.096 39 K HA -0.175 4.143 4.320 -0.002 0.000 0.266 39 K C -0.793 175.811 176.600 0.006 0.000 1.043 39 K CA 1.620 57.919 56.287 0.021 0.000 0.758 39 K CB -2.550 29.956 32.500 0.010 0.000 1.260 39 K HN 0.792 nan 8.250 nan 0.000 0.481 40 E N -1.809 118.396 120.200 0.008 0.000 2.367 40 E HA 0.553 4.902 4.350 -0.002 0.000 0.273 40 E C -0.147 176.422 176.600 -0.052 0.000 0.903 40 E CA -0.720 55.670 56.400 -0.017 0.000 0.764 40 E CB 1.786 31.480 29.700 -0.010 0.000 1.252 40 E HN 0.216 nan 8.360 nan 0.000 0.446 41 T N -0.677 113.814 114.554 -0.106 0.000 2.869 41 T HA 0.387 4.736 4.350 -0.002 0.000 0.295 41 T C -0.071 174.391 174.700 -0.396 0.000 0.987 41 T CA -0.604 61.334 62.100 -0.269 0.000 1.109 41 T CB 0.740 69.328 68.868 -0.467 0.000 0.932 41 T HN 0.282 nan 8.240 nan 0.000 0.518 42 V N 4.460 124.076 119.914 -0.497 0.000 2.378 42 V HA 0.353 4.471 4.120 -0.002 0.000 0.288 42 V C -0.590 175.284 176.094 -0.367 0.000 1.016 42 V CA -1.216 60.835 62.300 -0.415 0.000 0.840 42 V CB 0.663 32.187 31.823 -0.498 0.000 0.994 42 V HN 0.963 nan 8.190 nan 0.000 0.431 43 W N 3.820 125.158 121.300 0.063 0.000 2.272 43 W HA 0.498 5.157 4.660 -0.002 0.000 0.318 43 W C 1.438 178.031 176.519 0.123 0.000 1.255 43 W CA -0.487 56.968 57.345 0.183 0.000 1.200 43 W CB 0.578 30.138 29.460 0.167 0.000 1.170 43 W HN 0.490 nan 8.180 nan 0.000 0.549 44 R N 1.793 122.536 120.500 0.404 0.000 2.073 44 R HA 0.020 4.359 4.340 -0.002 0.000 0.234 44 R C 0.063 176.333 176.300 -0.050 0.000 1.134 44 R CA 1.512 57.734 56.100 0.203 0.000 0.952 44 R CB -0.412 30.062 30.300 0.290 0.000 0.850 44 R HN 0.516 nan 8.270 nan 0.000 0.433 45 L N 0.693 121.673 121.223 -0.405 0.000 2.341 45 L HA 0.269 4.608 4.340 -0.002 0.000 0.278 45 L C 1.031 177.654 176.870 -0.413 0.000 1.005 45 L CA -0.484 53.981 54.840 -0.626 0.000 0.818 45 L CB 1.846 43.189 42.059 -1.193 0.000 1.259 45 L HN 0.260 nan 8.230 nan 0.000 0.418 46 E N 1.768 121.856 120.200 -0.186 0.000 2.114 46 E HA -0.280 4.069 4.350 -0.002 0.000 0.199 46 E C 1.124 177.670 176.600 -0.091 0.000 1.008 46 E CA 2.193 58.549 56.400 -0.073 0.000 0.810 46 E CB 0.390 30.056 29.700 -0.056 0.000 0.739 46 E HN 0.710 nan 8.360 nan 0.000 0.456 47 E N -0.132 120.003 120.200 -0.109 0.000 2.160 47 E HA -0.190 4.159 4.350 -0.002 0.000 0.195 47 E C 1.717 178.454 176.600 0.228 0.000 0.991 47 E CA 1.130 57.568 56.400 0.063 0.000 0.810 47 E CB -0.288 29.470 29.700 0.095 0.000 0.742 47 E HN 0.329 nan 8.360 nan 0.000 0.466 48 F N 0.570 120.486 119.950 -0.056 0.000 2.069 48 F HA -0.052 4.473 4.527 -0.003 0.000 0.298 48 F C 2.523 177.886 175.800 -0.728 0.000 1.113 48 F CA 1.372 59.246 58.000 -0.211 0.000 1.214 48 F CB -1.476 37.540 39.000 0.027 0.000 0.978 48 F HN 0.158 nan 8.300 nan 0.000 0.474 49 G N -0.434 107.778 108.800 -0.980 0.000 2.586 49 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.215 49 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.215 49 G C 1.686 176.230 174.900 -0.594 0.000 1.128 49 G CA 0.230 44.450 45.100 -1.467 0.000 0.774 49 G HN 0.113 nan 8.290 nan 0.000 0.543 50 R N -0.759 119.540 120.500 -0.335 0.000 2.300 50 R HA 0.240 4.578 4.340 -0.002 0.000 0.199 50 R C 0.818 176.767 176.300 -0.585 0.000 0.920 50 R CA 0.088 55.958 56.100 -0.384 0.000 1.046 50 R CB -0.223 29.852 30.300 -0.375 0.000 0.984 50 R HN 0.502 nan 8.270 nan 0.000 0.493 51 F N -1.166 118.618 119.950 -0.276 0.000 2.778 51 F HA 0.429 4.954 4.527 -0.002 0.000 0.314 51 F C 0.805 176.467 175.800 -0.231 0.000 1.073 51 F CA -0.258 57.617 58.000 -0.208 0.000 1.218 51 F CB 0.415 39.314 39.000 -0.169 0.000 1.037 51 F HN -0.181 nan 8.300 nan 0.000 0.594 52 A N -0.601 122.097 122.820 -0.203 0.000 2.527 52 A HA 0.830 5.149 4.320 -0.002 0.000 0.293 52 A C -0.570 176.889 177.584 -0.208 0.000 1.117 52 A CA -0.459 51.470 52.037 -0.181 0.000 0.723 52 A CB 1.303 20.236 19.000 -0.112 0.000 1.313 52 A HN -0.060 nan 8.150 nan 0.000 0.411 53 S N -0.722 115.035 115.700 0.094 0.000 2.632 53 S HA 0.858 5.327 4.470 -0.002 0.000 0.289 53 S C -1.679 173.089 174.600 0.281 0.000 1.115 53 S CA -0.279 58.080 58.200 0.265 0.000 0.889 53 S CB 1.476 64.728 63.200 0.088 0.000 1.116 53 S HN 1.003 nan 8.310 nan 0.000 0.486 54 F N 2.023 121.954 119.950 -0.033 0.000 2.630 54 F HA 0.443 4.969 4.527 -0.001 0.000 0.325 54 F C -0.905 174.766 175.800 -0.215 0.000 1.184 54 F CA -0.616 57.221 58.000 -0.272 0.000 1.011 54 F CB 1.329 39.836 39.000 -0.821 0.000 1.268 54 F HN 0.499 nan 8.300 nan 0.000 0.480 55 E N 4.879 124.520 120.200 -0.933 0.000 2.029 55 E HA 0.429 4.778 4.350 -0.002 0.000 0.276 55 E C 0.731 176.860 176.600 -0.786 0.000 1.163 55 E CA 0.581 56.591 56.400 -0.650 0.000 0.909 55 E CB 1.033 30.449 29.700 -0.474 0.000 1.046 55 E HN 0.696 nan 8.360 nan 0.000 0.406 56 A N 4.416 127.034 122.820 -0.335 0.000 1.986 56 A HA -0.272 4.047 4.320 -0.002 0.000 0.220 56 A C 1.925 179.422 177.584 -0.144 0.000 1.171 56 A CA 1.778 53.752 52.037 -0.104 0.000 0.640 56 A CB -0.454 18.531 19.000 -0.024 0.000 0.811 56 A HN 0.643 nan 8.150 nan 0.000 0.451 57 Q N -0.042 119.652 119.800 -0.176 0.000 2.181 57 Q HA -0.094 4.245 4.340 -0.002 0.000 0.205 57 Q C 1.920 177.833 176.000 -0.145 0.000 0.980 57 Q CA 2.009 57.735 55.803 -0.129 0.000 0.862 57 Q CB -1.027 27.642 28.738 -0.115 0.000 0.905 57 Q HN 0.546 nan 8.270 nan 0.000 0.429 58 G N -0.343 108.314 108.800 -0.237 0.000 2.440 58 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.218 58 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.218 58 G C 1.440 176.243 174.900 -0.162 0.000 1.154 58 G CA 1.000 45.988 45.100 -0.187 0.000 0.767 58 G HN 0.525 nan 8.290 nan 0.000 0.552 59 A N 0.668 123.318 122.820 -0.284 0.000 1.898 59 A HA 0.126 4.445 4.320 -0.002 0.000 0.216 59 A C 2.437 179.928 177.584 -0.154 0.000 1.181 59 A CA 1.231 52.920 52.037 -0.581 0.000 0.620 59 A CB -0.407 18.126 19.000 -0.777 0.000 0.819 59 A HN 0.346 nan 8.150 nan 0.000 0.442 60 L N -0.661 120.516 121.223 -0.076 0.000 2.042 60 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 60 L C 3.066 179.943 176.870 0.013 0.000 1.076 60 L CA 1.175 56.014 54.840 -0.002 0.000 0.749 60 L CB -0.707 41.349 42.059 -0.005 0.000 0.893 60 L HN 0.440 nan 8.230 nan 0.000 0.432 61 A N 0.244 123.059 122.820 -0.007 0.000 1.902 61 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 61 A C 2.061 179.670 177.584 0.042 0.000 1.181 61 A CA 2.008 54.051 52.037 0.010 0.000 0.623 61 A CB -0.594 18.406 19.000 -0.001 0.000 0.818 61 A HN 0.392 nan 8.150 nan 0.000 0.443 62 N N 0.057 118.801 118.700 0.074 0.000 2.166 62 N HA -0.100 4.638 4.740 -0.002 0.000 0.186 62 N C 1.473 177.070 175.510 0.145 0.000 1.019 62 N CA 1.318 54.453 53.050 0.143 0.000 0.856 62 N CB -0.256 38.395 38.487 0.273 0.000 0.993 62 N HN 0.388 nan 8.380 nan 0.000 0.426 63 I N 0.631 121.291 120.570 0.150 0.000 2.252 63 I HA -0.115 4.053 4.170 -0.002 0.000 0.245 63 I C 2.142 178.293 176.117 0.057 0.000 1.102 63 I CA 0.718 62.116 61.300 0.164 0.000 1.385 63 I CB -1.537 36.580 38.000 0.195 0.000 1.064 63 I HN 0.038 nan 8.210 nan 0.000 0.414 64 A N 0.507 123.338 122.820 0.019 0.000 1.933 64 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 64 A C 2.554 180.090 177.584 -0.080 0.000 1.175 64 A CA 1.583 53.586 52.037 -0.056 0.000 0.628 64 A CB -0.842 18.145 19.000 -0.022 0.000 0.814 64 A HN 0.250 nan 8.150 nan 0.000 0.444 65 V N 0.525 120.427 119.914 -0.020 0.000 2.379 65 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 65 V C 2.080 178.161 176.094 -0.022 0.000 1.044 65 V CA 2.121 64.413 62.300 -0.013 0.000 1.036 65 V CB -0.716 31.122 31.823 0.025 0.000 0.664 65 V HN 0.503 nan 8.190 nan 0.000 0.453 66 D N 0.050 120.455 120.400 0.009 0.000 2.144 66 D HA -0.201 4.438 4.640 -0.002 0.000 0.199 66 D C 2.108 178.375 176.300 -0.056 0.000 0.984 66 D CA 1.422 55.445 54.000 0.039 0.000 0.834 66 D CB -0.187 40.703 40.800 0.149 0.000 0.955 66 D HN 0.434 nan 8.370 nan 0.000 0.465 67 K N 0.863 121.079 120.400 -0.307 0.000 2.026 67 K HA -0.115 4.203 4.320 -0.002 0.000 0.208 67 K C 2.069 178.512 176.600 -0.261 0.000 1.048 67 K CA 1.365 57.267 56.287 -0.640 0.000 0.929 67 K CB -0.068 31.699 32.500 -1.222 0.000 0.713 67 K HN 0.014 nan 8.250 nan 0.000 0.439 68 A N 1.584 124.296 122.820 -0.179 0.000 1.908 68 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 68 A C 1.803 179.354 177.584 -0.053 0.000 1.181 68 A CA 1.932 53.913 52.037 -0.092 0.000 0.627 68 A CB -0.710 18.252 19.000 -0.064 0.000 0.818 68 A HN 0.426 nan 8.150 nan 0.000 0.445 69 N N -0.314 118.363 118.700 -0.039 0.000 2.188 69 N HA -0.114 4.624 4.740 -0.002 0.000 0.184 69 N C 1.538 177.043 175.510 -0.007 0.000 1.018 69 N CA 1.345 54.386 53.050 -0.015 0.000 0.858 69 N CB -0.565 37.924 38.487 0.003 0.000 0.989 69 N HN 0.445 nan 8.380 nan 0.000 0.426 70 L N 1.602 122.828 121.223 0.006 0.000 2.046 70 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 70 L C 1.858 178.736 176.870 0.013 0.000 1.077 70 L CA 1.760 56.622 54.840 0.036 0.000 0.747 70 L CB -0.709 41.415 42.059 0.110 0.000 0.896 70 L HN 0.043 nan 8.230 nan 0.000 0.432 71 E N -0.277 119.923 120.200 0.000 0.000 2.085 71 E HA -0.235 4.113 4.350 -0.002 0.000 0.194 71 E C 2.177 178.758 176.600 -0.032 0.000 0.994 71 E CA 2.149 58.549 56.400 -0.000 0.000 0.801 71 E CB -0.239 29.460 29.700 -0.002 0.000 0.743 71 E HN 0.607 nan 8.360 nan 0.000 0.453 72 I N -0.118 120.431 120.570 -0.035 0.000 2.202 72 I HA -0.249 3.919 4.170 -0.002 0.000 0.242 72 I C 2.129 178.200 176.117 -0.076 0.000 1.091 72 I CA 0.645 61.914 61.300 -0.051 0.000 1.368 72 I CB -0.159 37.821 38.000 -0.034 0.000 1.058 72 I HN 0.211 nan 8.210 nan 0.000 0.410 73 M N 0.021 119.586 119.600 -0.057 0.000 2.159 73 M HA -0.158 4.321 4.480 -0.002 0.000 0.263 73 M C 2.421 178.658 176.300 -0.106 0.000 1.063 73 M CA 1.853 57.115 55.300 -0.064 0.000 1.110 73 M CB -1.518 31.063 32.600 -0.031 0.000 1.374 73 M HN 0.224 nan 8.290 nan 0.000 0.411 74 T N 0.304 114.791 114.554 -0.113 0.000 2.684 74 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 74 T C 1.920 176.346 174.700 -0.457 0.000 1.036 74 T CA 1.690 63.684 62.100 -0.177 0.000 1.148 74 T CB -0.124 68.696 68.868 -0.080 0.000 0.863 74 T HN 0.375 nan 8.240 nan 0.000 0.436 75 K N 0.843 120.943 120.400 -0.500 0.000 2.025 75 K HA -0.041 4.277 4.320 -0.002 0.000 0.207 75 K C 2.535 178.891 176.600 -0.407 0.000 1.049 75 K CA 1.015 56.872 56.287 -0.716 0.000 0.933 75 K CB -0.110 32.183 32.500 -0.345 0.000 0.714 75 K HN 0.093 nan 8.250 nan 0.000 0.438 76 R N 0.606 120.971 120.500 -0.225 0.000 2.139 76 R HA -0.120 4.219 4.340 -0.002 0.000 0.243 76 R C 1.965 178.191 176.300 -0.123 0.000 1.145 76 R CA 1.964 57.984 56.100 -0.134 0.000 0.976 76 R CB -0.248 29.999 30.300 -0.088 0.000 0.866 76 R HN 0.332 nan 8.270 nan 0.000 0.449 77 S N -0.291 115.321 115.700 -0.148 0.000 2.603 77 S HA -0.046 4.423 4.470 -0.002 0.000 0.220 77 S C 0.511 175.062 174.600 -0.081 0.000 0.967 77 S CA 0.626 58.769 58.200 -0.095 0.000 0.920 77 S CB -0.031 63.123 63.200 -0.076 0.000 0.773 77 S HN 0.583 nan 8.310 nan 0.000 0.529 78 N N 0.316 118.933 118.700 -0.138 0.000 2.862 78 N HA -0.238 4.501 4.740 -0.002 0.000 0.248 78 N C -0.801 174.774 175.510 0.109 0.000 1.116 78 N CA 0.824 53.863 53.050 -0.018 0.000 0.727 78 N CB -2.605 35.902 38.487 0.034 0.000 1.083 78 N HN 0.574 nan 8.380 nan 0.000 0.555 79 Y N -2.591 117.707 120.300 -0.002 0.000 3.589 79 Y HA -0.283 4.265 4.550 -0.004 0.000 0.218 79 Y C 0.892 176.788 175.900 -0.007 0.000 1.234 79 Y CA 1.275 59.372 58.100 -0.004 0.000 1.576 79 Y CB -2.407 36.049 38.460 -0.007 0.000 1.487 79 Y HN 0.445 nan 8.280 nan 0.000 0.616 80 T N 1.964 116.560 114.554 0.071 0.000 2.737 80 T HA 0.501 4.849 4.350 -0.002 0.000 0.296 80 T C -1.145 173.579 174.700 0.040 0.000 0.922 80 T CA -1.273 60.857 62.100 0.050 0.000 1.079 80 T CB 1.129 70.011 68.868 0.024 0.000 0.892 80 T HN 0.258 nan 8.240 nan 0.000 0.514 81 P HA 0.371 nan 4.420 nan 0.000 0.276 81 P C 0.060 177.371 177.300 0.020 0.000 1.252 81 P CA -0.871 62.244 63.100 0.024 0.000 0.802 81 P CB 0.932 32.635 31.700 0.005 0.000 1.035 82 I N 0.210 120.793 120.570 0.021 0.000 2.779 82 I HA 0.069 4.238 4.170 -0.002 0.000 0.285 82 I C 0.003 176.144 176.117 0.041 0.000 1.134 82 I CA -0.004 61.316 61.300 0.033 0.000 1.398 82 I CB 0.771 38.797 38.000 0.043 0.000 1.404 82 I HN 0.287 nan 8.210 nan 0.000 0.587 83 T N 6.364 120.947 114.554 0.050 0.000 2.780 83 T HA 0.214 4.563 4.350 -0.002 0.000 0.294 83 T C -0.140 174.619 174.700 0.098 0.000 0.949 83 T CA -0.537 61.598 62.100 0.058 0.000 1.074 83 T CB 0.049 68.944 68.868 0.045 0.000 0.910 83 T HN 0.483 nan 8.240 nan 0.000 0.501 84 N N 2.564 121.340 118.700 0.127 0.000 2.468 84 N HA 0.143 4.881 4.740 -0.002 0.000 0.265 84 N C -0.642 174.978 175.510 0.184 0.000 1.199 84 N CA -0.026 53.156 53.050 0.220 0.000 0.928 84 N CB 0.808 39.447 38.487 0.254 0.000 1.059 84 N HN 0.280 nan 8.380 nan 0.000 0.467 85 V N 5.081 125.114 119.914 0.198 0.000 2.326 85 V HA 0.287 4.406 4.120 -0.002 0.000 0.281 85 V C -1.945 174.163 176.094 0.022 0.000 1.015 85 V CA -1.668 60.688 62.300 0.093 0.000 0.823 85 V CB 1.686 33.543 31.823 0.056 0.000 1.009 85 V HN 0.561 nan 8.190 nan 0.000 0.436 86 P HA 0.223 nan 4.420 nan 0.000 0.269 86 P C -2.639 174.559 177.300 -0.171 0.000 1.209 86 P CA -1.176 61.854 63.100 -0.117 0.000 0.776 86 P CB 0.554 32.245 31.700 -0.016 0.000 0.876 87 P HA 0.266 nan 4.420 nan 0.000 0.276 87 P C -0.444 176.742 177.300 -0.190 0.000 1.244 87 P CA -0.187 62.772 63.100 -0.236 0.000 0.801 87 P CB 1.159 32.534 31.700 -0.541 0.000 1.006 88 E N 0.276 120.373 120.200 -0.170 0.000 2.175 88 E HA 0.406 4.754 4.350 -0.002 0.000 0.278 88 E C -0.863 175.604 176.600 -0.223 0.000 0.969 88 E CA -0.901 55.408 56.400 -0.150 0.000 0.796 88 E CB 1.492 31.126 29.700 -0.109 0.000 1.104 88 E HN 0.182 nan 8.360 nan 0.000 0.395 89 V N 2.707 122.517 119.914 -0.173 0.000 2.540 89 V HA 0.444 4.563 4.120 -0.002 0.000 0.302 89 V C -0.122 175.926 176.094 -0.077 0.000 1.035 89 V CA -0.717 61.471 62.300 -0.187 0.000 0.873 89 V CB 1.811 33.510 31.823 -0.207 0.000 0.992 89 V HN 0.837 nan 8.190 nan 0.000 0.428 90 T N 1.280 115.820 114.554 -0.023 0.000 2.886 90 T HA 0.788 5.137 4.350 -0.002 0.000 0.292 90 T C -1.043 173.715 174.700 0.096 0.000 1.012 90 T CA -0.711 61.434 62.100 0.075 0.000 0.982 90 T CB 1.788 70.752 68.868 0.160 0.000 1.018 90 T HN 0.303 nan 8.240 nan 0.000 0.451 91 V N 4.660 124.647 119.914 0.122 0.000 2.448 91 V HA 0.761 4.880 4.120 -0.002 0.000 0.295 91 V C -0.091 176.100 176.094 0.162 0.000 1.025 91 V CA -0.760 61.631 62.300 0.151 0.000 0.859 91 V CB 0.969 32.908 31.823 0.192 0.000 0.988 91 V HN 1.025 nan 8.190 nan 0.000 0.431 92 L N 1.882 123.166 121.223 0.101 0.000 2.491 92 L HA 0.843 5.182 4.340 -0.002 0.000 0.254 92 L C -0.476 176.347 176.870 -0.078 0.000 1.048 92 L CA -0.600 54.274 54.840 0.056 0.000 0.855 92 L CB 2.224 44.348 42.059 0.108 0.000 1.466 92 L HN 0.446 nan 8.230 nan 0.000 0.409 93 T N -0.496 114.009 114.554 -0.080 0.000 2.929 93 T HA 0.206 4.554 4.350 -0.002 0.000 0.284 93 T C 0.670 175.381 174.700 0.019 0.000 1.014 93 T CA -0.079 61.959 62.100 -0.104 0.000 1.051 93 T CB 1.334 70.159 68.868 -0.071 0.000 1.028 93 T HN 0.850 nan 8.240 nan 0.000 0.485 94 N N 2.023 120.740 118.700 0.027 0.000 2.149 94 N HA -0.062 4.677 4.740 -0.002 0.000 0.188 94 N C 0.146 175.673 175.510 0.029 0.000 1.019 94 N CA 1.468 54.539 53.050 0.035 0.000 0.857 94 N CB 0.170 38.660 38.487 0.006 0.000 0.997 94 N HN 0.677 nan 8.380 nan 0.000 0.426 95 S N -2.499 113.221 115.700 0.034 0.000 2.615 95 S HA 0.521 4.990 4.470 -0.002 0.000 0.269 95 S C -3.064 171.584 174.600 0.080 0.000 1.161 95 S CA -1.482 56.744 58.200 0.044 0.000 0.817 95 S CB 1.443 64.654 63.200 0.019 0.000 1.131 95 S HN -0.135 nan 8.310 nan 0.000 0.467 96 P HA 0.149 nan 4.420 nan 0.000 0.260 96 P C -0.541 176.853 177.300 0.157 0.000 1.172 96 P CA -0.032 63.146 63.100 0.131 0.000 0.760 96 P CB 0.214 31.974 31.700 0.100 0.000 0.773 97 V N 3.672 123.744 119.914 0.263 0.000 2.881 97 V HA 0.312 4.431 4.120 -0.002 0.000 0.303 97 V C 0.452 176.738 176.094 0.321 0.000 1.070 97 V CA 0.118 62.613 62.300 0.325 0.000 1.074 97 V CB 1.260 33.463 31.823 0.633 0.000 1.012 97 V HN 0.644 nan 8.190 nan 0.000 0.482 98 E N 1.302 121.610 120.200 0.180 0.000 2.343 98 E HA 0.620 4.969 4.350 -0.002 0.000 0.286 98 E C -0.522 176.029 176.600 -0.083 0.000 0.915 98 E CA -0.619 55.831 56.400 0.083 0.000 0.784 98 E CB 0.606 30.336 29.700 0.049 0.000 1.251 98 E HN 1.419 nan 8.360 nan 0.000 0.407 99 L N 0.952 122.034 121.223 -0.235 0.000 2.628 99 L HA 0.526 4.865 4.340 -0.002 0.000 0.292 99 L C 2.281 179.055 176.870 -0.159 0.000 1.250 99 L CA 1.993 56.663 54.840 -0.283 0.000 0.892 99 L CB -2.012 39.860 42.059 -0.311 0.000 1.138 99 L HN 2.443 nan 8.230 nan 0.000 0.502 100 R N 0.576 120.986 120.500 -0.150 0.000 3.884 100 R HA -0.186 4.152 4.340 -0.002 0.000 0.464 100 R C 0.692 176.919 176.300 -0.122 0.000 0.963 100 R CA 1.621 57.651 56.100 -0.116 0.000 1.408 100 R CB -2.625 27.624 30.300 -0.086 0.000 2.054 100 R HN 1.402 nan 8.270 nan 0.000 0.522 101 E N 1.214 121.330 120.200 -0.139 0.000 2.130 101 E HA 0.345 4.693 4.350 -0.002 0.000 0.284 101 E C -2.435 174.039 176.600 -0.210 0.000 1.018 101 E CA -2.263 54.057 56.400 -0.133 0.000 0.817 101 E CB 1.126 30.770 29.700 -0.092 0.000 1.078 101 E HN 0.372 nan 8.360 nan 0.000 0.396 102 P HA -0.020 nan 4.420 nan 0.000 0.265 102 P C -0.597 176.522 177.300 -0.302 0.000 1.187 102 P CA 0.346 63.292 63.100 -0.257 0.000 0.766 102 P CB 0.551 32.151 31.700 -0.167 0.000 0.820 103 N N 0.875 119.301 118.700 -0.457 0.000 3.039 103 N HA 0.501 5.239 4.740 -0.002 0.000 0.257 103 N C -1.993 173.398 175.510 -0.198 0.000 1.497 103 N CA -0.400 52.436 53.050 -0.357 0.000 0.861 103 N CB 1.810 40.020 38.487 -0.462 0.000 1.479 103 N HN -0.033 nan 8.380 nan 0.000 0.547 104 V N 1.538 121.454 119.914 0.003 0.000 2.760 104 V HA 0.504 4.623 4.120 -0.002 0.000 0.309 104 V C -0.235 175.868 176.094 0.015 0.000 1.077 104 V CA -0.708 61.628 62.300 0.059 0.000 0.910 104 V CB 1.996 33.816 31.823 -0.006 0.000 1.008 104 V HN 0.482 nan 8.190 nan 0.000 0.424 105 L N 5.109 126.194 121.223 -0.230 0.000 2.292 105 L HA 0.573 4.912 4.340 -0.002 0.000 0.284 105 L C -0.664 176.178 176.870 -0.046 0.000 1.065 105 L CA -0.239 54.333 54.840 -0.446 0.000 0.806 105 L CB 1.297 42.726 42.059 -1.050 0.000 1.175 105 L HN 0.500 nan 8.230 nan 0.000 0.431 106 I N 2.984 123.642 120.570 0.146 0.000 2.406 106 I HA 0.223 4.392 4.170 -0.002 0.000 0.290 106 I C -0.541 175.769 176.117 0.321 0.000 0.999 106 I CA -0.388 61.096 61.300 0.306 0.000 1.124 106 I CB 1.899 40.081 38.000 0.304 0.000 1.289 106 I HN 0.524 nan 8.210 nan 0.000 0.441 107 c N 7.665 126.437 118.600 0.286 0.000 2.251 107 c HA 0.467 5.035 4.570 -0.002 0.000 0.323 107 c C -0.379 173.712 174.090 0.001 0.000 1.241 107 c CA -0.549 55.788 56.329 0.013 0.000 1.601 107 c CB -0.442 41.817 42.510 -0.418 0.000 2.251 107 c HN 0.609 nan 8.230 nan 0.000 0.488 108 F N 7.751 127.586 119.950 -0.191 0.000 2.361 108 F HA 0.687 5.214 4.527 -0.001 0.000 0.364 108 F C -0.484 175.137 175.800 -0.300 0.000 1.120 108 F CA -1.292 56.492 58.000 -0.361 0.000 1.102 108 F CB 0.509 39.317 39.000 -0.320 0.000 1.183 108 F HN 0.458 nan 8.300 nan 0.000 0.476 109 I N 6.027 126.146 120.570 -0.753 0.000 2.312 109 I HA 0.303 4.471 4.170 -0.002 0.000 0.290 109 I C -0.362 175.334 176.117 -0.702 0.000 1.008 109 I CA -0.074 60.831 61.300 -0.659 0.000 1.226 109 I CB 1.017 38.679 38.000 -0.562 0.000 1.371 109 I HN 0.461 nan 8.210 nan 0.000 0.468 110 D N 4.509 124.548 120.400 -0.602 0.000 2.477 110 D HA 0.421 5.060 4.640 -0.002 0.000 0.234 110 D C -0.579 175.706 176.300 -0.026 0.000 1.048 110 D CA -0.732 53.021 54.000 -0.411 0.000 0.959 110 D CB 1.402 41.807 40.800 -0.657 0.000 1.408 110 D HN 0.334 nan 8.370 nan 0.000 0.496 111 K N 0.692 121.055 120.400 -0.063 0.000 3.490 111 K HA -0.202 4.116 4.320 -0.002 0.000 0.273 111 K C -0.735 175.862 176.600 -0.005 0.000 0.916 111 K CA 0.650 56.897 56.287 -0.067 0.000 0.718 111 K CB -1.752 30.715 32.500 -0.054 0.000 1.477 111 K HN 0.352 nan 8.250 nan 0.000 0.452 112 F N -2.756 117.132 119.950 -0.103 0.000 2.620 112 F HA 0.844 5.368 4.527 -0.004 0.000 0.320 112 F C -0.214 175.611 175.800 0.043 0.000 1.069 112 F CA -1.027 56.878 58.000 -0.158 0.000 0.953 112 F CB 2.401 41.149 39.000 -0.420 0.000 1.322 112 F HN -0.129 nan 8.300 nan 0.000 0.479 113 T N 1.809 116.461 114.554 0.163 0.000 2.977 113 T HA 0.440 4.789 4.350 -0.002 0.000 0.345 113 T C -3.217 171.708 174.700 0.375 0.000 1.562 113 T CA -1.132 61.094 62.100 0.209 0.000 1.090 113 T CB 1.945 70.913 68.868 0.167 0.000 1.383 113 T HN 0.662 nan 8.240 nan 0.000 0.484 114 P HA 0.321 nan 4.420 nan 0.000 0.273 114 P C -2.628 174.573 177.300 -0.164 0.000 1.250 114 P CA -1.364 61.743 63.100 0.011 0.000 0.793 114 P CB -0.238 31.490 31.700 0.046 0.000 1.011 115 P HA 0.102 nan 4.420 nan 0.000 0.230 115 P C -0.745 175.852 177.300 -1.173 0.000 1.791 115 P CA 0.212 62.456 63.100 -1.426 0.000 1.020 115 P CB -0.278 29.834 31.700 -2.647 0.000 1.977 116 V N 2.123 121.791 119.914 -0.410 0.000 2.612 116 V HA 0.445 4.564 4.120 -0.002 0.000 0.301 116 V C -0.329 175.612 176.094 -0.255 0.000 1.059 116 V CA -0.795 61.307 62.300 -0.331 0.000 0.886 116 V CB 2.781 34.255 31.823 -0.581 0.000 1.007 116 V HN 0.119 nan 8.190 nan 0.000 0.426 117 V N 4.776 124.651 119.914 -0.065 0.000 3.000 117 V HA 0.576 4.695 4.120 -0.002 0.000 0.300 117 V C -1.423 174.552 176.094 -0.199 0.000 1.251 117 V CA -0.484 61.694 62.300 -0.204 0.000 0.972 117 V CB 2.470 34.140 31.823 -0.254 0.000 1.065 117 V HN 0.915 nan 8.190 nan 0.000 0.431 118 N N 4.656 123.195 118.700 -0.269 0.000 2.446 118 N HA 0.553 5.292 4.740 -0.002 0.000 0.265 118 N C -1.442 173.891 175.510 -0.296 0.000 0.975 118 N CA -0.108 52.811 53.050 -0.218 0.000 0.928 118 N CB 1.821 40.200 38.487 -0.179 0.000 1.160 118 N HN 0.480 nan 8.380 nan 0.000 0.495 119 V N 2.669 122.371 119.914 -0.354 0.000 2.495 119 V HA 0.519 4.637 4.120 -0.002 0.000 0.298 119 V C 0.134 176.005 176.094 -0.371 0.000 1.031 119 V CA -0.471 61.504 62.300 -0.543 0.000 0.871 119 V CB 1.761 32.889 31.823 -1.159 0.000 0.988 119 V HN 0.601 nan 8.190 nan 0.000 0.432 120 T N 2.910 117.247 114.554 -0.361 0.000 2.900 120 T HA 0.533 4.882 4.350 -0.002 0.000 0.295 120 T C -1.257 173.297 174.700 -0.243 0.000 1.044 120 T CA -0.413 61.574 62.100 -0.190 0.000 0.995 120 T CB 1.493 70.309 68.868 -0.086 0.000 1.072 120 T HN 0.588 nan 8.240 nan 0.000 0.473 121 W N 1.959 123.265 121.300 0.010 0.000 2.520 121 W HA 0.719 5.379 4.660 0.000 0.000 0.323 121 W C -0.774 175.780 176.519 0.058 0.000 1.062 121 W CA -0.776 56.591 57.345 0.037 0.000 1.215 121 W CB 1.070 30.565 29.460 0.059 0.000 1.340 121 W HN 0.257 nan 8.180 nan 0.000 0.516 122 L N 3.837 125.279 121.223 0.364 0.000 2.385 122 L HA 0.563 4.902 4.340 -0.002 0.000 0.273 122 L C -0.080 176.898 176.870 0.180 0.000 0.990 122 L CA -1.144 53.823 54.840 0.211 0.000 0.821 122 L CB 1.918 44.048 42.059 0.119 0.000 1.279 122 L HN 0.323 nan 8.230 nan 0.000 0.412 123 R N 3.973 124.505 120.500 0.054 0.000 2.360 123 R HA 0.274 4.613 4.340 -0.002 0.000 0.318 123 R C -0.441 175.765 176.300 -0.157 0.000 0.950 123 R CA -0.392 55.590 56.100 -0.196 0.000 0.837 123 R CB 0.746 30.957 30.300 -0.148 0.000 1.165 123 R HN 0.762 nan 8.270 nan 0.000 0.458 124 N N 3.137 121.713 118.700 -0.206 0.000 2.710 124 N HA -0.233 4.505 4.740 -0.002 0.000 0.249 124 N C 0.648 176.136 175.510 -0.036 0.000 1.059 124 N CA 1.524 54.511 53.050 -0.105 0.000 0.720 124 N CB -1.001 37.431 38.487 -0.093 0.000 0.983 124 N HN 1.090 nan 8.380 nan 0.000 0.544 125 G N -1.423 107.370 108.800 -0.012 0.000 2.225 125 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.254 125 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.254 125 G C -0.026 174.889 174.900 0.025 0.000 0.988 125 G CA 0.759 45.871 45.100 0.020 0.000 0.625 125 G HN 0.496 nan 8.290 nan 0.000 0.527 126 K N 1.189 121.602 120.400 0.021 0.000 2.244 126 K HA 0.495 4.814 4.320 -0.002 0.000 0.260 126 K C -2.722 173.915 176.600 0.061 0.000 0.951 126 K CA -2.157 54.151 56.287 0.034 0.000 0.826 126 K CB 2.203 34.718 32.500 0.025 0.000 1.108 126 K HN -0.040 nan 8.250 nan 0.000 0.433 127 P HA -0.070 nan 4.420 nan 0.000 0.266 127 P C -0.979 176.389 177.300 0.114 0.000 1.195 127 P CA -0.292 62.867 63.100 0.099 0.000 0.768 127 P CB 0.535 32.280 31.700 0.075 0.000 0.838 128 V N -0.120 119.893 119.914 0.164 0.000 2.709 128 V HA 0.720 4.838 4.120 -0.002 0.000 0.308 128 V C 0.454 176.650 176.094 0.170 0.000 1.062 128 V CA -0.271 62.118 62.300 0.149 0.000 0.901 128 V CB 1.741 33.659 31.823 0.157 0.000 1.003 128 V HN 0.632 nan 8.190 nan 0.000 0.425 129 T N -1.375 113.254 114.554 0.124 0.000 3.041 129 T HA 0.158 4.507 4.350 -0.002 0.000 0.276 129 T C 0.692 175.445 174.700 0.088 0.000 0.948 129 T CA 0.624 62.801 62.100 0.127 0.000 0.885 129 T CB -0.286 68.650 68.868 0.113 0.000 1.175 129 T HN 1.245 nan 8.240 nan 0.000 0.529 130 T N 0.704 115.298 114.554 0.067 0.000 2.793 130 T HA 0.457 4.806 4.350 -0.002 0.000 0.289 130 T C 1.677 176.394 174.700 0.028 0.000 0.956 130 T CA 0.410 62.538 62.100 0.046 0.000 1.177 130 T CB 0.101 68.994 68.868 0.042 0.000 0.897 130 T HN 1.168 nan 8.240 nan 0.000 0.533 131 G N 2.143 110.960 108.800 0.029 0.000 2.184 131 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.264 131 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.264 131 G C 0.278 175.191 174.900 0.022 0.000 0.975 131 G CA 0.142 45.251 45.100 0.015 0.000 0.642 131 G HN 1.957 nan 8.290 nan 0.000 0.536 132 V N -0.318 119.625 119.914 0.049 0.000 2.963 132 V HA 0.803 4.922 4.120 -0.002 0.000 0.306 132 V C 0.403 176.577 176.094 0.133 0.000 1.077 132 V CA 0.542 62.901 62.300 0.098 0.000 1.124 132 V CB 1.523 33.465 31.823 0.199 0.000 0.987 132 V HN 1.828 nan 8.190 nan 0.000 0.487 133 S N 2.338 118.154 115.700 0.193 0.000 2.638 133 S HA 0.840 5.309 4.470 -0.002 0.000 0.274 133 S C -0.905 173.805 174.600 0.182 0.000 1.157 133 S CA -0.314 57.988 58.200 0.171 0.000 0.826 133 S CB 2.187 65.477 63.200 0.151 0.000 1.139 133 S HN 1.408 nan 8.310 nan 0.000 0.474 134 E N -0.525 119.716 120.200 0.067 0.000 2.445 134 E HA 0.622 4.970 4.350 -0.002 0.000 0.279 134 E C -1.075 175.507 176.600 -0.030 0.000 1.018 134 E CA -1.104 55.200 56.400 -0.161 0.000 0.816 134 E CB 1.357 30.660 29.700 -0.661 0.000 1.356 134 E HN 0.793 nan 8.360 nan 0.000 0.462 135 T N -1.701 112.821 114.554 -0.053 0.000 2.936 135 T HA 0.626 4.974 4.350 -0.002 0.000 0.282 135 T C 0.804 175.431 174.700 -0.122 0.000 1.003 135 T CA -0.239 61.881 62.100 0.033 0.000 1.005 135 T CB 1.193 70.175 68.868 0.189 0.000 1.097 135 T HN 0.687 nan 8.240 nan 0.000 0.532 136 V N -1.286 118.546 119.914 -0.137 0.000 3.653 136 V HA 0.584 4.702 4.120 -0.002 0.000 0.282 136 V C 0.011 176.044 176.094 -0.102 0.000 0.993 136 V CA -1.216 60.967 62.300 -0.195 0.000 0.986 136 V CB -0.536 31.137 31.823 -0.251 0.000 1.249 136 V HN 0.746 nan 8.190 nan 0.000 0.423 137 F N 1.448 121.501 119.950 0.172 0.000 2.467 137 F HA 0.536 5.062 4.527 -0.003 0.000 0.362 137 F C 0.351 176.353 175.800 0.337 0.000 1.090 137 F CA -0.147 58.018 58.000 0.275 0.000 1.202 137 F CB 0.004 39.124 39.000 0.199 0.000 1.113 137 F HN 0.246 nan 8.300 nan 0.000 0.541 138 L N 5.993 127.473 121.223 0.429 0.000 2.325 138 L HA 0.482 4.821 4.340 -0.002 0.000 0.279 138 L C -2.187 174.818 176.870 0.224 0.000 1.054 138 L CA -2.257 52.769 54.840 0.310 0.000 0.804 138 L CB 1.224 43.459 42.059 0.295 0.000 1.200 138 L HN 0.352 nan 8.230 nan 0.000 0.436 139 P HA 0.250 nan 4.420 nan 0.000 0.275 139 P C -1.102 176.109 177.300 -0.148 0.000 1.228 139 P CA -0.383 62.634 63.100 -0.137 0.000 0.786 139 P CB 1.164 32.810 31.700 -0.090 0.000 0.927 140 R N 1.271 121.608 120.500 -0.273 0.000 2.740 140 R HA 0.213 4.551 4.340 -0.002 0.000 0.282 140 R C 1.137 177.276 176.300 -0.267 0.000 0.969 140 R CA -0.619 55.351 56.100 -0.217 0.000 0.918 140 R CB 1.184 31.341 30.300 -0.237 0.000 1.175 140 R HN 0.332 nan 8.270 nan 0.000 0.464 141 E N 0.687 120.746 120.200 -0.235 0.000 2.209 141 E HA -0.202 4.147 4.350 -0.002 0.000 0.196 141 E C 0.545 176.792 176.600 -0.587 0.000 0.993 141 E CA 1.466 57.682 56.400 -0.306 0.000 0.819 141 E CB -0.015 29.566 29.700 -0.197 0.000 0.745 141 E HN 0.553 nan 8.360 nan 0.000 0.477 142 D N -1.294 118.817 120.400 -0.483 0.000 2.328 142 D HA -0.085 4.554 4.640 -0.002 0.000 0.226 142 D C -0.183 175.788 176.300 -0.548 0.000 1.066 142 D CA 0.007 53.703 54.000 -0.506 0.000 0.861 142 D CB -0.167 40.480 40.800 -0.254 0.000 0.912 142 D HN 0.129 nan 8.370 nan 0.000 0.521 143 H N -1.505 117.418 119.070 -0.245 0.000 3.109 143 H HA -0.150 4.401 4.556 -0.008 0.000 0.245 143 H C 0.145 175.166 175.328 -0.511 0.000 1.187 143 H CA 0.552 56.388 56.048 -0.353 0.000 1.136 143 H CB -2.142 27.487 29.762 -0.221 0.000 1.243 143 H HN 0.331 nan 8.280 nan 0.000 0.328 144 L N -0.883 120.091 121.223 -0.415 0.000 2.657 144 L HA 0.570 4.909 4.340 -0.002 0.000 0.240 144 L C 0.637 177.063 176.870 -0.740 0.000 1.151 144 L CA -0.603 54.002 54.840 -0.391 0.000 0.831 144 L CB 0.439 42.361 42.059 -0.229 0.000 1.539 144 L HN -0.139 nan 8.230 nan 0.000 0.511 145 F N -1.203 118.402 119.950 -0.575 0.000 2.620 145 F HA 0.617 5.141 4.527 -0.005 0.000 0.320 145 F C -0.126 175.321 175.800 -0.589 0.000 1.069 145 F CA -0.788 56.863 58.000 -0.582 0.000 0.953 145 F CB 1.632 40.224 39.000 -0.681 0.000 1.322 145 F HN 0.150 nan 8.300 nan 0.000 0.479 146 R N 0.723 121.232 120.500 0.014 0.000 2.854 146 R HA 0.768 5.106 4.340 -0.002 0.000 0.271 146 R C -1.399 175.035 176.300 0.224 0.000 0.994 146 R CA -1.283 54.870 56.100 0.089 0.000 0.945 146 R CB 2.933 33.351 30.300 0.198 0.000 1.194 146 R HN 0.620 nan 8.270 nan 0.000 0.476 147 K N 1.402 121.849 120.400 0.078 0.000 2.578 147 K HA 0.389 4.707 4.320 -0.002 0.000 0.269 147 K C -1.883 174.685 176.600 -0.052 0.000 0.941 147 K CA -0.560 55.777 56.287 0.082 0.000 0.847 147 K CB 1.397 33.911 32.500 0.023 0.000 1.397 147 K HN 0.315 nan 8.250 nan 0.000 0.422 148 F N 1.673 121.655 119.950 0.054 0.000 2.540 148 F HA 0.424 4.952 4.527 0.000 0.000 0.317 148 F C -0.294 175.303 175.800 -0.338 0.000 1.104 148 F CA -0.534 57.413 58.000 -0.088 0.000 0.913 148 F CB 1.743 40.629 39.000 -0.190 0.000 1.170 148 F HN 0.470 nan 8.300 nan 0.000 0.450 149 H N 1.421 120.339 119.070 -0.255 0.000 2.572 149 H HA 0.605 5.159 4.556 -0.003 0.000 0.359 149 H C -1.427 173.860 175.328 -0.067 0.000 1.134 149 H CA -0.962 55.016 56.048 -0.116 0.000 1.187 149 H CB 1.523 31.226 29.762 -0.099 0.000 1.597 149 H HN 0.427 nan 8.280 nan 0.000 0.524 150 Y N 1.334 121.931 120.300 0.496 0.000 2.499 150 Y HA 0.461 5.011 4.550 -0.001 0.000 0.347 150 Y C -1.029 174.846 175.900 -0.042 0.000 0.987 150 Y CA -1.103 57.155 58.100 0.263 0.000 1.044 150 Y CB 1.847 40.367 38.460 0.101 0.000 1.245 150 Y HN 0.386 nan 8.280 nan 0.000 0.461 151 L N 6.188 127.218 121.223 -0.322 0.000 2.471 151 L HA 0.590 4.928 4.340 -0.002 0.000 0.263 151 L C -2.911 173.737 176.870 -0.369 0.000 0.985 151 L CA -2.453 51.962 54.840 -0.709 0.000 0.868 151 L CB 1.516 42.473 42.059 -1.837 0.000 1.203 151 L HN 0.276 nan 8.230 nan 0.000 0.429 152 P HA 0.345 nan 4.420 nan 0.000 0.271 152 P C -1.216 176.107 177.300 0.037 0.000 1.216 152 P CA 0.137 63.207 63.100 -0.049 0.000 0.776 152 P CB 0.810 32.473 31.700 -0.062 0.000 0.881 153 F N 1.301 121.110 119.950 -0.234 0.000 2.713 153 F HA 0.569 5.095 4.527 -0.002 0.000 0.311 153 F C -2.401 173.342 175.800 -0.094 0.000 1.141 153 F CA -1.829 56.067 58.000 -0.174 0.000 0.939 153 F CB 0.569 39.383 39.000 -0.310 0.000 1.325 153 F HN 0.074 nan 8.300 nan 0.000 0.453 154 L N 3.983 125.104 121.223 -0.169 0.000 2.283 154 L HA 0.651 4.990 4.340 -0.002 0.000 0.281 154 L C -2.490 174.317 176.870 -0.106 0.000 1.033 154 L CA -2.298 52.398 54.840 -0.240 0.000 0.848 154 L CB 0.599 42.613 42.059 -0.075 0.000 1.226 154 L HN 0.417 nan 8.230 nan 0.000 0.429 155 P HA 0.008 nan 4.420 nan 0.000 0.261 155 P C -1.014 176.331 177.300 0.075 0.000 1.165 155 P CA 0.450 63.601 63.100 0.085 0.000 0.759 155 P CB 0.478 32.139 31.700 -0.066 0.000 0.772 156 S N 1.137 116.966 115.700 0.215 0.000 2.572 156 S HA 0.334 4.803 4.470 -0.002 0.000 0.274 156 S C 0.931 175.606 174.600 0.125 0.000 1.150 156 S CA -0.273 57.983 58.200 0.094 0.000 0.944 156 S CB 0.637 63.919 63.200 0.137 0.000 1.071 156 S HN 0.492 nan 8.310 nan 0.000 0.479 157 T N 1.105 115.680 114.554 0.035 0.000 3.163 157 T HA 0.130 4.478 4.350 -0.002 0.000 0.260 157 T C 0.637 175.409 174.700 0.120 0.000 1.156 157 T CA 0.639 62.831 62.100 0.154 0.000 1.072 157 T CB -0.114 68.833 68.868 0.131 0.000 0.937 157 T HN 0.541 nan 8.240 nan 0.000 0.528 158 E N 0.936 121.185 120.200 0.081 0.000 2.489 158 E HA 0.187 4.536 4.350 -0.002 0.000 0.204 158 E C -0.368 176.246 176.600 0.023 0.000 1.006 158 E CA -0.008 56.420 56.400 0.047 0.000 0.936 158 E CB 0.302 30.019 29.700 0.028 0.000 1.002 158 E HN 0.601 nan 8.360 nan 0.000 0.488 159 D N 0.596 121.023 120.400 0.046 0.000 2.175 159 D HA 0.300 4.938 4.640 -0.002 0.000 0.248 159 D C -0.332 175.923 176.300 -0.075 0.000 1.047 159 D CA -0.469 53.492 54.000 -0.064 0.000 0.883 159 D CB 2.651 43.399 40.800 -0.088 0.000 1.180 159 D HN -0.286 nan 8.370 nan 0.000 0.438 160 V N 2.804 122.583 119.914 -0.225 0.000 2.483 160 V HA 0.293 4.412 4.120 -0.002 0.000 0.297 160 V C -1.000 174.909 176.094 -0.308 0.000 1.027 160 V CA -0.737 61.449 62.300 -0.191 0.000 0.855 160 V CB 0.909 32.643 31.823 -0.149 0.000 0.995 160 V HN 0.395 nan 8.190 nan 0.000 0.424 161 Y N 2.081 122.354 120.300 -0.046 0.000 2.446 161 Y HA 0.668 5.216 4.550 -0.002 0.000 0.338 161 Y C 0.096 175.985 175.900 -0.018 0.000 1.055 161 Y CA -0.783 57.328 58.100 0.020 0.000 1.101 161 Y CB 1.684 40.191 38.460 0.078 0.000 1.221 161 Y HN 0.536 nan 8.280 nan 0.000 0.460 162 D N 0.655 121.206 120.400 0.251 0.000 2.575 162 D HA 0.270 4.909 4.640 -0.002 0.000 0.236 162 D C -1.385 175.009 176.300 0.157 0.000 1.075 162 D CA -0.392 53.713 54.000 0.175 0.000 0.860 162 D CB 2.435 43.309 40.800 0.124 0.000 1.475 162 D HN 0.523 nan 8.370 nan 0.000 0.474 163 c N 2.379 120.953 118.600 -0.044 0.000 2.298 163 c HA 0.529 5.098 4.570 -0.002 0.000 0.323 163 c C 0.064 173.979 174.090 -0.292 0.000 1.284 163 c CA -0.622 55.447 56.329 -0.434 0.000 1.577 163 c CB -0.282 41.851 42.510 -0.629 0.000 2.249 163 c HN 0.534 nan 8.230 nan 0.000 0.497 164 R N 5.011 125.327 120.500 -0.307 0.000 2.255 164 R HA 0.721 5.060 4.340 -0.002 0.000 0.326 164 R C -1.511 174.611 176.300 -0.296 0.000 0.986 164 R CA -0.304 55.665 56.100 -0.219 0.000 0.847 164 R CB 1.125 31.341 30.300 -0.139 0.000 1.111 164 R HN 0.670 nan 8.270 nan 0.000 0.452 165 V N 4.323 124.077 119.914 -0.266 0.000 2.540 165 V HA 0.344 4.463 4.120 -0.002 0.000 0.302 165 V C -0.537 175.415 176.094 -0.235 0.000 1.035 165 V CA -0.764 61.350 62.300 -0.310 0.000 0.873 165 V CB 1.854 33.460 31.823 -0.362 0.000 0.992 165 V HN 0.823 nan 8.190 nan 0.000 0.428 166 E N 2.804 122.857 120.200 -0.245 0.000 2.199 166 E HA 0.681 5.029 4.350 -0.002 0.000 0.269 166 E C -1.358 175.099 176.600 -0.237 0.000 0.899 166 E CA -0.732 55.547 56.400 -0.202 0.000 0.772 166 E CB 2.525 32.111 29.700 -0.189 0.000 1.155 166 E HN 0.798 nan 8.360 nan 0.000 0.408 167 H N 1.202 120.086 119.070 -0.309 0.000 3.086 167 H HA 0.114 4.668 4.556 -0.004 0.000 0.353 167 H C -0.335 174.889 175.328 -0.173 0.000 1.134 167 H CA -0.665 55.161 56.048 -0.370 0.000 1.248 167 H CB 0.637 30.211 29.762 -0.314 0.000 1.878 167 H HN 0.567 nan 8.280 nan 0.000 0.527 168 W N 2.590 123.627 121.300 -0.438 0.000 2.387 168 W HA -0.045 4.609 4.660 -0.009 0.000 0.272 168 W C 1.710 178.218 176.519 -0.019 0.000 1.224 168 W CA 1.528 58.748 57.345 -0.207 0.000 1.210 168 W CB -0.898 28.409 29.460 -0.254 0.000 1.125 168 W HN 0.803 nan 8.180 nan 0.000 0.572 169 G N -0.169 108.875 108.800 0.406 0.000 2.813 169 G HA2 0.144 4.103 3.960 -0.002 0.000 0.209 169 G HA3 0.144 4.103 3.960 -0.002 0.000 0.209 169 G C 0.500 175.505 174.900 0.174 0.000 1.150 169 G CA -0.223 45.069 45.100 0.320 0.000 0.785 169 G HN -0.018 nan 8.290 nan 0.000 0.535 170 L N 0.637 121.947 121.223 0.145 0.000 2.325 170 L HA 0.310 4.649 4.340 -0.002 0.000 0.279 170 L C 0.572 177.470 176.870 0.047 0.000 1.054 170 L CA -0.908 53.968 54.840 0.059 0.000 0.804 170 L CB 1.572 43.641 42.059 0.017 0.000 1.200 170 L HN -0.041 nan 8.230 nan 0.000 0.436 171 D N 0.784 121.199 120.400 0.026 0.000 2.178 171 D HA -0.038 4.601 4.640 -0.002 0.000 0.202 171 D C 0.316 176.624 176.300 0.012 0.000 0.974 171 D CA 1.355 55.367 54.000 0.020 0.000 0.841 171 D CB 0.516 41.322 40.800 0.010 0.000 0.953 171 D HN 0.471 nan 8.370 nan 0.000 0.478 172 E N -0.268 119.932 120.200 -0.000 0.000 2.408 172 E HA 0.386 4.735 4.350 -0.002 0.000 0.275 172 E C -2.582 174.002 176.600 -0.027 0.000 0.935 172 E CA -1.928 54.466 56.400 -0.010 0.000 0.775 172 E CB 1.772 31.463 29.700 -0.014 0.000 1.277 172 E HN -0.162 nan 8.360 nan 0.000 0.455 173 P HA 0.109 nan 4.420 nan 0.000 0.269 173 P C -0.588 176.673 177.300 -0.066 0.000 1.215 173 P CA -0.387 62.676 63.100 -0.062 0.000 0.780 173 P CB 0.427 32.092 31.700 -0.060 0.000 0.898 174 L N 2.659 123.826 121.223 -0.093 0.000 2.331 174 L HA 0.495 4.834 4.340 -0.002 0.000 0.275 174 L C -0.681 176.136 176.870 -0.089 0.000 1.022 174 L CA -0.335 54.452 54.840 -0.089 0.000 0.812 174 L CB 1.010 43.002 42.059 -0.112 0.000 1.257 174 L HN 0.247 nan 8.230 nan 0.000 0.435 175 L N 4.105 125.296 121.223 -0.053 0.000 2.385 175 L HA 0.530 4.869 4.340 -0.002 0.000 0.273 175 L C -0.705 176.173 176.870 0.014 0.000 0.990 175 L CA -0.810 54.020 54.840 -0.018 0.000 0.821 175 L CB 1.739 43.814 42.059 0.028 0.000 1.279 175 L HN 0.391 nan 8.230 nan 0.000 0.412 176 K N 2.178 122.596 120.400 0.030 0.000 2.450 176 K HA 0.406 4.725 4.320 -0.002 0.000 0.257 176 K C -0.985 175.730 176.600 0.193 0.000 0.953 176 K CA -0.814 55.521 56.287 0.081 0.000 0.844 176 K CB 1.717 34.230 32.500 0.021 0.000 1.103 176 K HN 0.423 nan 8.250 nan 0.000 0.429 177 H N 0.724 119.853 119.070 0.097 0.000 2.511 177 H HA 0.388 4.943 4.556 -0.003 0.000 0.346 177 H C -1.091 174.381 175.328 0.241 0.000 1.128 177 H CA 0.460 56.596 56.048 0.145 0.000 1.342 177 H CB 0.777 30.581 29.762 0.070 0.000 1.470 177 H HN 0.612 nan 8.280 nan 0.000 0.546 178 W N 3.854 125.169 121.300 0.025 0.000 3.425 178 W HA 0.341 4.999 4.660 -0.003 0.000 0.318 178 W C -1.673 174.875 176.519 0.049 0.000 1.201 178 W CA -0.546 56.836 57.345 0.061 0.000 1.212 178 W CB 1.169 30.665 29.460 0.059 0.000 1.355 178 W HN 0.741 nan 8.180 nan 0.000 0.515 179 E N 4.506 124.138 120.200 -0.947 0.000 2.390 179 E HA 0.348 4.696 4.350 -0.002 0.000 0.280 179 E C -1.761 174.130 176.600 -1.181 0.000 0.992 179 E CA -1.166 54.806 56.400 -0.712 0.000 0.790 179 E CB 1.758 31.309 29.700 -0.249 0.000 1.248 179 E HN 0.349 nan 8.360 nan 0.000 0.447 180 F N 2.881 122.445 119.950 -0.644 0.000 2.590 180 F HA 0.259 4.784 4.527 -0.002 0.000 0.389 180 F C -0.084 175.562 175.800 -0.256 0.000 1.049 180 F CA 1.462 59.263 58.000 -0.331 0.000 1.199 180 F CB 0.352 39.389 39.000 0.061 0.000 1.058 180 F HN 0.728 nan 8.300 nan 0.000 0.556 181 D N 0.000 119.777 120.400 -1.038 0.000 6.856 181 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 181 D CA 0.000 53.566 54.000 -0.724 0.000 0.868 181 D CB 0.000 40.564 40.800 -0.394 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683