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 2zqk_1_A DATA FIRST_RESID 6 DATA SEQUENCE FFDELKIDNK VDIIGNNVRG ELPNIWLQYG QFKLKASGGD GTYSWYSENT DATA SEQUENCE SIATVDASGK VTLNGKGSVV IKATSGDKQT VSYTIKAPSY MIKVDKQAYY DATA SEQUENCE ADAMSIcKNL LPSTQTVLSD IYDSWGAANK YSHYSSMNSI TAWIKQTSSE DATA SEQUENCE QRSGVSSTYN LITQNPLPGV NVNTPNVYAV cVE 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.561 175.800 -0.398 0.000 0.967 6 F CA 0.000 57.751 58.000 -0.414 0.000 1.383 6 F CB 0.000 38.778 39.000 -0.370 0.000 1.145 7 F N 1.316 121.122 119.950 -0.240 0.000 2.364 7 F HA 0.618 5.142 4.527 -0.005 0.000 0.316 7 F C 0.935 176.694 175.800 -0.069 0.000 1.133 7 F CA -0.707 57.171 58.000 -0.204 0.000 1.051 7 F CB 0.194 39.047 39.000 -0.246 0.000 1.342 7 F HN -0.215 nan 8.300 nan 0.000 0.507 8 D N -0.317 120.189 120.400 0.176 0.000 2.312 8 D HA 0.078 4.715 4.640 -0.005 0.000 0.248 8 D C -0.451 175.898 176.300 0.082 0.000 1.086 8 D CA -0.424 53.637 54.000 0.101 0.000 0.948 8 D CB 0.630 41.477 40.800 0.079 0.000 1.162 8 D HN 0.464 nan 8.370 nan 0.000 0.446 9 E N 1.316 121.550 120.200 0.057 0.000 2.383 9 E HA 0.021 4.368 4.350 -0.005 0.000 0.257 9 E C -0.263 176.352 176.600 0.026 0.000 1.079 9 E CA -0.508 55.916 56.400 0.040 0.000 0.934 9 E CB 0.263 29.982 29.700 0.031 0.000 0.978 9 E HN 0.257 nan 8.360 nan 0.000 0.462 10 L N 5.415 126.646 121.223 0.015 0.000 2.615 10 L HA -0.054 4.283 4.340 -0.005 0.000 0.284 10 L C -0.672 176.179 176.870 -0.032 0.000 1.237 10 L CA 1.309 56.139 54.840 -0.016 0.000 0.905 10 L CB 0.205 42.241 42.059 -0.038 0.000 1.149 10 L HN 0.489 nan 8.230 nan 0.000 0.499 11 K N 5.718 126.087 120.400 -0.052 0.000 2.480 11 K HA 0.621 4.938 4.320 -0.005 0.000 0.258 11 K C -1.463 175.104 176.600 -0.056 0.000 0.990 11 K CA -1.011 55.257 56.287 -0.032 0.000 0.857 11 K CB 2.119 34.617 32.500 -0.003 0.000 1.384 11 K HN 0.342 nan 8.250 nan 0.000 0.446 12 I N 1.805 122.377 120.570 0.004 0.000 2.439 12 I HA 0.117 4.284 4.170 -0.005 0.000 0.285 12 I C -0.393 175.762 176.117 0.064 0.000 1.021 12 I CA -0.643 60.679 61.300 0.035 0.000 1.091 12 I CB 1.478 39.548 38.000 0.117 0.000 1.242 12 I HN 0.652 nan 8.210 nan 0.000 0.439 13 D N 4.260 124.677 120.400 0.029 0.000 2.533 13 D HA -0.115 4.522 4.640 -0.005 0.000 0.236 13 D C 1.197 177.528 176.300 0.052 0.000 1.137 13 D CA 0.608 54.626 54.000 0.028 0.000 0.867 13 D CB 1.049 41.852 40.800 0.005 0.000 1.170 13 D HN 0.626 nan 8.370 nan 0.000 0.474 14 N N 3.677 122.425 118.700 0.080 0.000 2.120 14 N HA -0.175 4.562 4.740 -0.005 0.000 0.188 14 N C -0.135 175.422 175.510 0.080 0.000 1.024 14 N CA 1.232 54.357 53.050 0.126 0.000 0.852 14 N CB 0.138 38.669 38.487 0.073 0.000 1.003 14 N HN 0.291 nan 8.380 nan 0.000 0.424 15 K N 0.782 121.190 120.400 0.014 0.000 2.276 15 K HA 0.213 4.530 4.320 -0.005 0.000 0.283 15 K C -0.357 176.206 176.600 -0.062 0.000 1.044 15 K CA -0.571 55.699 56.287 -0.029 0.000 0.944 15 K CB 1.832 34.314 32.500 -0.030 0.000 1.012 15 K HN 0.115 nan 8.250 nan 0.000 0.472 16 V N -0.969 118.882 119.914 -0.105 0.000 3.093 16 V HA 0.437 4.554 4.120 -0.005 0.000 0.320 16 V C -0.717 175.336 176.094 -0.068 0.000 1.093 16 V CA -0.880 61.360 62.300 -0.101 0.000 1.016 16 V CB 1.767 33.462 31.823 -0.212 0.000 1.096 16 V HN 0.617 nan 8.190 nan 0.000 0.452 17 D N 2.724 123.121 120.400 -0.004 0.000 2.460 17 D HA 0.475 5.112 4.640 -0.005 0.000 0.232 17 D C -0.241 176.077 176.300 0.031 0.000 1.079 17 D CA -0.303 53.689 54.000 -0.013 0.000 0.864 17 D CB 0.910 41.699 40.800 -0.019 0.000 1.048 17 D HN 0.484 nan 8.370 nan 0.000 0.523 18 I N 3.336 123.890 120.570 -0.025 0.000 2.662 18 I HA -0.058 4.109 4.170 -0.005 0.000 0.285 18 I C 1.440 177.589 176.117 0.054 0.000 1.161 18 I CA -0.074 61.236 61.300 0.017 0.000 1.415 18 I CB 0.224 38.125 38.000 -0.166 0.000 1.385 18 I HN 0.407 nan 8.210 nan 0.000 0.552 19 I N 6.048 126.703 120.570 0.142 0.000 2.072 19 I HA -0.177 3.990 4.170 -0.005 0.000 0.235 19 I C 2.639 178.664 176.117 -0.154 0.000 1.058 19 I CA 1.999 63.290 61.300 -0.015 0.000 1.320 19 I CB -1.034 36.947 38.000 -0.032 0.000 1.047 19 I HN 0.780 nan 8.210 nan 0.000 0.397 20 G N 0.493 109.090 108.800 -0.339 0.000 2.562 20 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.223 20 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.223 20 G C 0.926 175.750 174.900 -0.127 0.000 1.102 20 G CA 1.551 46.434 45.100 -0.363 0.000 0.742 20 G HN 0.727 nan 8.290 nan 0.000 0.587 21 N N -2.333 116.324 118.700 -0.071 0.000 2.390 21 N HA 0.031 4.768 4.740 -0.005 0.000 0.259 21 N C 0.233 175.699 175.510 -0.073 0.000 1.395 21 N CA -0.119 52.882 53.050 -0.082 0.000 0.852 21 N CB 0.065 38.491 38.487 -0.102 0.000 1.371 21 N HN -0.020 nan 8.380 nan 0.000 0.491 22 N N 0.276 118.937 118.700 -0.065 0.000 2.661 22 N HA -0.148 4.589 4.740 -0.005 0.000 0.249 22 N C -0.544 174.930 175.510 -0.060 0.000 1.142 22 N CA 0.697 53.713 53.050 -0.056 0.000 0.727 22 N CB -1.055 37.403 38.487 -0.048 0.000 1.099 22 N HN 0.249 nan 8.380 nan 0.000 0.558 23 V N 0.718 120.584 119.914 -0.080 0.000 2.614 23 V HA 0.116 4.233 4.120 -0.005 0.000 0.291 23 V C 1.168 177.209 176.094 -0.089 0.000 1.049 23 V CA -0.205 62.041 62.300 -0.090 0.000 1.038 23 V CB 1.583 33.330 31.823 -0.127 0.000 0.980 23 V HN 0.164 nan 8.190 nan 0.000 0.481 24 R N 3.228 123.684 120.500 -0.074 0.000 2.287 24 R HA 0.603 4.940 4.340 -0.005 0.000 0.316 24 R C -0.003 176.252 176.300 -0.075 0.000 1.050 24 R CA 0.072 56.132 56.100 -0.068 0.000 0.983 24 R CB 0.657 30.929 30.300 -0.046 0.000 1.140 24 R HN 0.940 nan 8.270 nan 0.000 0.528 25 G N 2.151 110.891 108.800 -0.100 0.000 2.782 25 G HA2 0.183 4.139 3.960 -0.005 0.000 0.304 25 G HA3 0.183 4.139 3.960 -0.005 0.000 0.304 25 G C -1.362 173.466 174.900 -0.120 0.000 1.315 25 G CA -0.789 44.252 45.100 -0.098 0.000 0.791 25 G HN 0.527 nan 8.290 nan 0.000 0.519 26 E N -0.175 119.959 120.200 -0.110 0.000 2.319 26 E HA 0.422 4.769 4.350 -0.005 0.000 0.268 26 E C -0.559 175.932 176.600 -0.182 0.000 1.050 26 E CA -0.902 55.432 56.400 -0.111 0.000 0.878 26 E CB 2.006 31.673 29.700 -0.055 0.000 1.066 26 E HN 0.282 nan 8.360 nan 0.000 0.406 27 L N 3.093 124.183 121.223 -0.221 0.000 2.810 27 L HA -0.005 4.332 4.340 -0.005 0.000 0.279 27 L C -2.207 174.594 176.870 -0.116 0.000 1.144 27 L CA -0.548 54.110 54.840 -0.304 0.000 0.998 27 L CB -0.865 41.025 42.059 -0.281 0.000 1.342 27 L HN 0.452 nan 8.230 nan 0.000 0.473 28 P HA -0.079 nan 4.420 nan 0.000 0.268 28 P C 0.200 177.617 177.300 0.196 0.000 1.189 28 P CA 0.387 63.459 63.100 -0.047 0.000 0.771 28 P CB 0.369 31.945 31.700 -0.207 0.000 0.822 29 N N 1.175 119.935 118.700 0.099 0.000 2.398 29 N HA 0.027 4.764 4.740 -0.005 0.000 0.188 29 N C -0.190 175.270 175.510 -0.084 0.000 1.122 29 N CA -0.084 52.989 53.050 0.039 0.000 0.866 29 N CB -0.020 38.454 38.487 -0.022 0.000 0.970 29 N HN 0.247 nan 8.380 nan 0.000 0.462 30 I N -1.939 118.648 120.570 0.029 0.000 2.569 30 I HA 0.494 4.661 4.170 -0.005 0.000 0.290 30 I C -1.518 174.784 176.117 0.308 0.000 1.088 30 I CA -0.798 60.349 61.300 -0.256 0.000 1.047 30 I CB 0.025 37.663 38.000 -0.603 0.000 1.237 30 I HN -0.097 nan 8.210 nan 0.000 0.421 31 W N 5.380 126.574 121.300 -0.176 0.000 2.639 31 W HA 0.629 5.286 4.660 -0.006 0.000 0.347 31 W C -0.678 175.575 176.519 -0.443 0.000 1.067 31 W CA -1.378 55.830 57.345 -0.228 0.000 1.218 31 W CB 1.521 30.859 29.460 -0.202 0.000 1.393 31 W HN 0.454 nan 8.180 nan 0.000 0.557 32 L N 3.040 123.848 121.223 -0.692 0.000 2.297 32 L HA 0.299 4.635 4.340 -0.005 0.000 0.277 32 L C 0.515 177.057 176.870 -0.547 0.000 1.040 32 L CA -0.512 53.952 54.840 -0.627 0.000 0.867 32 L CB 0.505 42.026 42.059 -0.897 0.000 1.244 32 L HN 0.460 nan 8.230 nan 0.000 0.433 33 Q N 4.302 123.904 119.800 -0.330 0.000 2.618 33 Q HA -0.160 4.177 4.340 -0.005 0.000 0.344 33 Q C -0.554 175.142 176.000 -0.506 0.000 1.073 33 Q CA 1.393 56.901 55.803 -0.492 0.000 1.105 33 Q CB -0.004 28.375 28.738 -0.599 0.000 1.028 33 Q HN 0.822 nan 8.270 nan 0.000 0.397 34 Y N -0.789 119.334 120.300 -0.295 0.000 4.912 34 Y HA -0.260 4.287 4.550 -0.005 0.000 0.252 34 Y C 0.771 176.450 175.900 -0.368 0.000 0.965 34 Y CA -0.294 57.624 58.100 -0.303 0.000 1.978 34 Y CB -1.833 36.392 38.460 -0.391 0.000 1.477 34 Y HN 0.757 nan 8.280 nan 0.000 0.606 35 G N 0.800 109.248 108.800 -0.587 0.000 2.572 35 G HA2 0.537 4.494 3.960 -0.005 0.000 0.261 35 G HA3 0.537 4.494 3.960 -0.005 0.000 0.261 35 G C -0.396 174.303 174.900 -0.334 0.000 1.197 35 G CA -0.199 44.241 45.100 -1.101 0.000 0.870 35 G HN 0.252 nan 8.290 nan 0.000 0.548 36 Q N -1.013 118.911 119.800 0.208 0.000 2.379 36 Q HA 0.585 4.922 4.340 -0.005 0.000 0.278 36 Q C -1.294 174.958 176.000 0.419 0.000 1.068 36 Q CA -0.673 55.291 55.803 0.267 0.000 0.816 36 Q CB 2.869 31.745 28.738 0.230 0.000 1.387 36 Q HN 0.648 nan 8.270 nan 0.000 0.413 37 F N -1.928 118.094 119.950 0.121 0.000 2.685 37 F HA 0.712 5.236 4.527 -0.006 0.000 0.315 37 F C -1.416 174.316 175.800 -0.112 0.000 1.126 37 F CA -1.246 56.759 58.000 0.008 0.000 0.950 37 F CB 1.428 40.400 39.000 -0.046 0.000 1.360 37 F HN 0.166 nan 8.300 nan 0.000 0.469 38 K N 2.045 122.473 120.400 0.046 0.000 2.292 38 K HA 0.630 4.946 4.320 -0.005 0.000 0.257 38 K C -1.363 175.173 176.600 -0.108 0.000 0.940 38 K CA -0.687 55.513 56.287 -0.145 0.000 0.811 38 K CB 2.501 34.919 32.500 -0.138 0.000 1.120 38 K HN 0.582 nan 8.250 nan 0.000 0.428 39 L N 2.553 123.585 121.223 -0.318 0.000 2.334 39 L HA 0.370 4.707 4.340 -0.005 0.000 0.277 39 L C 0.134 176.891 176.870 -0.188 0.000 1.075 39 L CA -0.515 54.138 54.840 -0.313 0.000 0.804 39 L CB 0.859 42.627 42.059 -0.486 0.000 1.174 39 L HN 0.450 nan 8.230 nan 0.000 0.438 40 K N 2.844 123.219 120.400 -0.041 0.000 2.367 40 K HA 0.590 4.907 4.320 -0.005 0.000 0.263 40 K C -0.913 175.731 176.600 0.072 0.000 1.000 40 K CA -0.509 55.803 56.287 0.043 0.000 0.891 40 K CB 1.467 33.973 32.500 0.011 0.000 1.117 40 K HN 0.702 nan 8.250 nan 0.000 0.443 41 A N 3.052 125.914 122.820 0.069 0.000 2.276 41 A HA 0.414 4.731 4.320 -0.005 0.000 0.300 41 A C -0.218 177.197 177.584 -0.283 0.000 1.235 41 A CA -0.490 51.369 52.037 -0.296 0.000 0.867 41 A CB 0.539 18.923 19.000 -1.027 0.000 1.137 41 A HN 0.781 nan 8.150 nan 0.000 0.527 42 S N 1.868 117.485 115.700 -0.139 0.000 2.726 42 S HA 0.938 5.405 4.470 -0.005 0.000 0.308 42 S C 0.438 175.057 174.600 0.030 0.000 1.115 42 S CA -0.096 58.109 58.200 0.009 0.000 0.965 42 S CB 1.120 64.335 63.200 0.024 0.000 1.145 42 S HN 2.636 nan 8.310 nan 0.000 0.532 43 G N -0.479 108.371 108.800 0.084 0.000 2.782 43 G HA2 0.385 4.342 3.960 -0.005 0.000 0.228 43 G HA3 0.385 4.342 3.960 -0.005 0.000 0.228 43 G C 0.574 175.526 174.900 0.085 0.000 1.372 43 G CA -0.056 45.087 45.100 0.071 0.000 0.862 43 G HN 2.680 nan 8.290 nan 0.000 0.547 44 G N -0.815 108.000 108.800 0.026 0.000 2.750 44 G HA2 0.219 4.176 3.960 -0.005 0.000 0.228 44 G HA3 0.219 4.176 3.960 -0.005 0.000 0.228 44 G C 0.637 175.262 174.900 -0.458 0.000 1.367 44 G CA 0.922 45.953 45.100 -0.114 0.000 0.871 44 G HN 2.485 nan 8.290 nan 0.000 0.560 45 D N 0.659 120.511 120.400 -0.914 0.000 2.338 45 D HA 0.293 4.930 4.640 -0.005 0.000 0.239 45 D C 1.800 177.666 176.300 -0.724 0.000 1.095 45 D CA 1.217 54.378 54.000 -1.398 0.000 0.888 45 D CB -0.561 39.385 40.800 -1.423 0.000 0.899 45 D HN 2.237 nan 8.370 nan 0.000 0.525 46 G N -0.274 108.170 108.800 -0.594 0.000 2.304 46 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.252 46 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.252 46 G C 0.535 174.800 174.900 -1.058 0.000 1.014 46 G CA 0.529 45.251 45.100 -0.629 0.000 0.619 46 G HN 0.497 nan 8.290 nan 0.000 0.525 47 T N 1.687 115.715 114.554 -0.876 0.000 2.780 47 T HA 0.596 4.943 4.350 -0.005 0.000 0.294 47 T C -0.743 173.484 174.700 -0.788 0.000 0.949 47 T CA 0.178 61.869 62.100 -0.682 0.000 1.074 47 T CB 0.705 69.352 68.868 -0.368 0.000 0.910 47 T HN 0.269 nan 8.240 nan 0.000 0.501 48 Y N 0.828 121.044 120.300 -0.140 0.000 2.524 48 Y HA 0.662 5.208 4.550 -0.005 0.000 0.344 48 Y C 0.369 176.146 175.900 -0.204 0.000 1.012 48 Y CA -1.377 56.568 58.100 -0.258 0.000 1.068 48 Y CB 2.126 40.362 38.460 -0.372 0.000 1.249 48 Y HN 0.506 nan 8.280 nan 0.000 0.468 49 S N 1.478 117.094 115.700 -0.139 0.000 2.547 49 S HA 0.736 5.203 4.470 -0.005 0.000 0.281 49 S C -1.935 172.602 174.600 -0.105 0.000 1.118 49 S CA -0.561 57.632 58.200 -0.011 0.000 0.947 49 S CB 0.473 63.699 63.200 0.043 0.000 1.053 49 S HN 0.545 nan 8.310 nan 0.000 0.482 50 W N 3.120 124.517 121.300 0.162 0.000 2.902 50 W HA 0.770 5.427 4.660 -0.005 0.000 0.346 50 W C -0.983 175.699 176.519 0.273 0.000 1.139 50 W CA -0.647 56.776 57.345 0.130 0.000 1.139 50 W CB 0.904 30.378 29.460 0.023 0.000 1.439 50 W HN 0.700 nan 8.180 nan 0.000 0.558 51 Y N -1.404 119.062 120.300 0.277 0.000 2.522 51 Y HA 0.515 5.062 4.550 -0.005 0.000 0.326 51 Y C -0.805 175.178 175.900 0.138 0.000 1.198 51 Y CA -1.645 56.549 58.100 0.158 0.000 1.112 51 Y CB 0.396 38.918 38.460 0.104 0.000 1.342 51 Y HN 0.388 nan 8.280 nan 0.000 0.460 52 S N 1.423 117.247 115.700 0.206 0.000 2.554 52 S HA 0.319 4.785 4.470 -0.005 0.000 0.278 52 S C 0.353 175.061 174.600 0.179 0.000 1.242 52 S CA -0.277 57.997 58.200 0.123 0.000 1.051 52 S CB 1.343 64.603 63.200 0.100 0.000 0.986 52 S HN 0.888 nan 8.310 nan 0.000 0.502 53 E N 1.760 122.036 120.200 0.127 0.000 2.427 53 E HA 0.032 4.378 4.350 -0.005 0.000 0.196 53 E C -0.252 176.417 176.600 0.116 0.000 1.028 53 E CA 0.234 56.722 56.400 0.147 0.000 0.864 53 E CB 0.172 29.936 29.700 0.107 0.000 0.813 53 E HN 0.568 nan 8.360 nan 0.000 0.514 54 N N -0.352 118.410 118.700 0.102 0.000 2.621 54 N HA -0.018 4.719 4.740 -0.005 0.000 0.271 54 N C 0.277 175.835 175.510 0.081 0.000 1.181 54 N CA -0.024 53.077 53.050 0.085 0.000 0.805 54 N CB 1.110 39.644 38.487 0.077 0.000 1.351 54 N HN -0.086 nan 8.380 nan 0.000 0.539 55 T N -0.710 113.889 114.554 0.075 0.000 3.025 55 T HA -0.058 4.289 4.350 -0.005 0.000 0.270 55 T C 1.279 176.016 174.700 0.060 0.000 1.126 55 T CA 1.401 63.540 62.100 0.065 0.000 1.105 55 T CB -0.048 68.855 68.868 0.058 0.000 0.884 55 T HN 0.228 nan 8.240 nan 0.000 0.522 56 S N 0.344 116.081 115.700 0.061 0.000 2.461 56 S HA 0.302 4.768 4.470 -0.005 0.000 0.228 56 S C 1.697 176.338 174.600 0.068 0.000 1.005 56 S CA 0.536 58.772 58.200 0.059 0.000 0.942 56 S CB -0.188 63.042 63.200 0.051 0.000 0.776 56 S HN 0.564 nan 8.310 nan 0.000 0.514 57 I N 0.181 120.800 120.570 0.080 0.000 3.339 57 I HA 0.280 4.447 4.170 -0.005 0.000 0.285 57 I C 0.679 176.853 176.117 0.094 0.000 1.201 57 I CA 0.144 61.509 61.300 0.108 0.000 1.434 57 I CB 0.409 38.491 38.000 0.137 0.000 1.152 57 I HN 0.164 nan 8.210 nan 0.000 0.443 58 A N -0.452 122.409 122.820 0.068 0.000 2.610 58 A HA 0.745 5.062 4.320 -0.005 0.000 0.291 58 A C -0.743 176.853 177.584 0.020 0.000 1.086 58 A CA -0.299 51.754 52.037 0.027 0.000 0.677 58 A CB 1.714 20.735 19.000 0.036 0.000 1.278 58 A HN -0.081 nan 8.150 nan 0.000 0.414 59 T N -0.091 114.448 114.554 -0.026 0.000 2.900 59 T HA 0.657 5.004 4.350 -0.005 0.000 0.303 59 T C -1.809 172.841 174.700 -0.083 0.000 1.142 59 T CA -0.280 61.807 62.100 -0.023 0.000 1.007 59 T CB 1.660 70.517 68.868 -0.018 0.000 1.156 59 T HN 1.725 nan 8.240 nan 0.000 0.490 60 V N 3.887 123.770 119.914 -0.052 0.000 2.668 60 V HA 0.537 4.654 4.120 -0.005 0.000 0.304 60 V C -1.389 174.663 176.094 -0.070 0.000 1.071 60 V CA -0.932 61.296 62.300 -0.120 0.000 0.894 60 V CB 1.933 33.685 31.823 -0.117 0.000 1.008 60 V HN 1.052 nan 8.190 nan 0.000 0.425 61 D N 5.427 125.746 120.400 -0.135 0.000 2.354 61 D HA 0.421 5.058 4.640 -0.005 0.000 0.247 61 D C 1.147 177.425 176.300 -0.036 0.000 1.138 61 D CA 0.157 54.115 54.000 -0.069 0.000 0.958 61 D CB 1.862 42.612 40.800 -0.084 0.000 1.144 61 D HN 0.644 nan 8.370 nan 0.000 0.458 62 A N 0.965 123.827 122.820 0.070 0.000 2.084 62 A HA -0.184 4.133 4.320 -0.005 0.000 0.221 62 A C 1.964 179.684 177.584 0.227 0.000 1.161 62 A CA 2.166 54.329 52.037 0.210 0.000 0.653 62 A CB -1.019 18.073 19.000 0.153 0.000 0.802 62 A HN 0.681 nan 8.150 nan 0.000 0.457 63 S N -1.943 113.771 115.700 0.024 0.000 2.603 63 S HA 0.370 4.837 4.470 -0.005 0.000 0.220 63 S C 1.317 175.765 174.600 -0.252 0.000 0.967 63 S CA 1.070 59.269 58.200 -0.002 0.000 0.920 63 S CB -0.356 62.822 63.200 -0.037 0.000 0.773 63 S HN 1.968 nan 8.310 nan 0.000 0.529 64 G N 0.877 109.230 108.800 -0.745 0.000 2.141 64 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.231 64 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.231 64 G C -0.135 174.247 174.900 -0.863 0.000 0.984 64 G CA 0.100 44.312 45.100 -1.479 0.000 0.660 64 G HN 0.617 nan 8.290 nan 0.000 0.525 65 K N 0.984 121.064 120.400 -0.535 0.000 2.248 65 K HA 0.556 4.873 4.320 -0.005 0.000 0.281 65 K C 0.363 176.684 176.600 -0.465 0.000 1.054 65 K CA -0.384 55.645 56.287 -0.430 0.000 0.903 65 K CB 1.066 33.409 32.500 -0.261 0.000 1.077 65 K HN 0.059 nan 8.250 nan 0.000 0.474 66 V N 2.781 122.295 119.914 -0.667 0.000 2.716 66 V HA 0.381 4.498 4.120 -0.005 0.000 0.304 66 V C 0.037 175.796 176.094 -0.557 0.000 1.053 66 V CA -0.625 61.266 62.300 -0.683 0.000 0.984 66 V CB 1.843 33.021 31.823 -1.075 0.000 1.021 66 V HN 0.805 nan 8.190 nan 0.000 0.467 67 T N 3.882 118.235 114.554 -0.335 0.000 2.881 67 T HA 0.550 4.897 4.350 -0.005 0.000 0.290 67 T C -0.620 173.987 174.700 -0.155 0.000 1.000 67 T CA -0.426 61.556 62.100 -0.197 0.000 0.978 67 T CB 1.245 70.059 68.868 -0.091 0.000 0.997 67 T HN 0.385 nan 8.240 nan 0.000 0.443 68 L N 3.658 124.769 121.223 -0.186 0.000 2.281 68 L HA 0.401 4.738 4.340 -0.005 0.000 0.285 68 L C 0.938 177.741 176.870 -0.111 0.000 1.074 68 L CA -0.536 54.171 54.840 -0.221 0.000 0.817 68 L CB 0.546 42.316 42.059 -0.481 0.000 1.168 68 L HN 0.630 nan 8.230 nan 0.000 0.434 69 N N 1.989 120.672 118.700 -0.028 0.000 2.348 69 N HA 0.188 4.925 4.740 -0.005 0.000 0.183 69 N C 0.418 175.886 175.510 -0.070 0.000 1.094 69 N CA 0.230 53.281 53.050 0.002 0.000 0.885 69 N CB 1.548 40.099 38.487 0.106 0.000 1.065 69 N HN 0.728 nan 8.380 nan 0.000 0.472 70 G N 0.091 108.906 108.800 0.026 0.000 2.673 70 G HA2 0.266 4.222 3.960 -0.005 0.000 0.292 70 G HA3 0.266 4.222 3.960 -0.005 0.000 0.292 70 G C -1.436 173.561 174.900 0.163 0.000 1.450 70 G CA -0.687 44.440 45.100 0.045 0.000 0.837 70 G HN -0.037 nan 8.290 nan 0.000 0.505 71 K N 0.117 120.566 120.400 0.081 0.000 2.401 71 K HA 0.570 4.887 4.320 -0.005 0.000 0.278 71 K C 0.618 177.224 176.600 0.010 0.000 1.018 71 K CA 0.970 57.260 56.287 0.005 0.000 0.981 71 K CB 0.514 32.959 32.500 -0.091 0.000 0.933 71 K HN 1.418 nan 8.250 nan 0.000 0.477 72 G N 1.356 110.145 108.800 -0.019 0.000 2.352 72 G HA2 0.093 4.050 3.960 -0.005 0.000 0.283 72 G HA3 0.093 4.050 3.960 -0.005 0.000 0.283 72 G C -1.552 173.394 174.900 0.078 0.000 1.308 72 G CA -0.852 44.258 45.100 0.017 0.000 0.892 72 G HN 0.545 nan 8.290 nan 0.000 0.504 73 S N -1.610 114.138 115.700 0.080 0.000 2.568 73 S HA 0.914 5.381 4.470 -0.005 0.000 0.302 73 S C -0.696 173.971 174.600 0.112 0.000 1.082 73 S CA -0.192 58.072 58.200 0.107 0.000 1.009 73 S CB 1.877 65.106 63.200 0.049 0.000 1.069 73 S HN 1.786 nan 8.310 nan 0.000 0.500 74 V N 1.444 121.430 119.914 0.121 0.000 3.300 74 V HA 0.626 4.743 4.120 -0.005 0.000 0.289 74 V C -1.863 174.285 176.094 0.091 0.000 1.533 74 V CA -0.498 61.864 62.300 0.103 0.000 1.059 74 V CB 2.025 33.922 31.823 0.123 0.000 1.161 74 V HN 0.665 nan 8.190 nan 0.000 0.462 75 V N 4.459 124.419 119.914 0.075 0.000 2.555 75 V HA 0.631 4.748 4.120 -0.005 0.000 0.302 75 V C -0.795 175.337 176.094 0.064 0.000 1.038 75 V CA -0.628 61.709 62.300 0.061 0.000 0.887 75 V CB 1.834 33.673 31.823 0.027 0.000 0.991 75 V HN 0.602 nan 8.190 nan 0.000 0.434 76 I N 4.840 125.476 120.570 0.110 0.000 2.362 76 I HA 0.511 4.678 4.170 -0.005 0.000 0.289 76 I C 0.011 176.137 176.117 0.015 0.000 0.994 76 I CA -0.924 60.431 61.300 0.091 0.000 1.158 76 I CB 1.629 39.765 38.000 0.227 0.000 1.315 76 I HN 0.464 nan 8.210 nan 0.000 0.451 77 K N 4.497 124.738 120.400 -0.265 0.000 2.123 77 K HA 0.809 5.126 4.320 -0.005 0.000 0.259 77 K C -0.478 175.948 176.600 -0.290 0.000 0.960 77 K CA -0.568 55.494 56.287 -0.375 0.000 0.872 77 K CB 2.740 34.742 32.500 -0.830 0.000 1.079 77 K HN 0.706 nan 8.250 nan 0.000 0.440 78 A N 1.558 124.215 122.820 -0.273 0.000 2.365 78 A HA 0.710 5.027 4.320 -0.005 0.000 0.318 78 A C -0.755 176.625 177.584 -0.341 0.000 1.091 78 A CA -0.521 51.188 52.037 -0.547 0.000 0.763 78 A CB 1.084 19.559 19.000 -0.874 0.000 1.248 78 A HN 0.559 nan 8.150 nan 0.000 0.442 79 T N 1.624 116.004 114.554 -0.291 0.000 2.881 79 T HA 0.599 4.946 4.350 -0.005 0.000 0.290 79 T C 0.152 174.821 174.700 -0.053 0.000 1.000 79 T CA -0.296 61.745 62.100 -0.098 0.000 0.978 79 T CB 1.444 70.327 68.868 0.026 0.000 0.997 79 T HN 1.024 nan 8.240 nan 0.000 0.443 80 S N 1.486 117.176 115.700 -0.017 0.000 2.730 80 S HA 0.652 5.119 4.470 -0.005 0.000 0.284 80 S C 1.673 176.200 174.600 -0.121 0.000 1.153 80 S CA -0.258 57.922 58.200 -0.035 0.000 0.995 80 S CB 1.067 64.250 63.200 -0.029 0.000 1.058 80 S HN 0.820 nan 8.310 nan 0.000 0.552 81 G N 0.655 109.324 108.800 -0.219 0.000 2.422 81 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.218 81 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.218 81 G C 0.753 175.573 174.900 -0.134 0.000 1.140 81 G CA 0.778 45.769 45.100 -0.181 0.000 0.775 81 G HN 0.909 nan 8.290 nan 0.000 0.545 82 D N 0.337 120.628 120.400 -0.181 0.000 2.346 82 D HA 0.018 4.655 4.640 -0.005 0.000 0.248 82 D C 0.242 176.541 176.300 -0.001 0.000 1.173 82 D CA -0.020 53.949 54.000 -0.053 0.000 0.878 82 D CB -0.415 40.377 40.800 -0.014 0.000 0.919 82 D HN 0.308 nan 8.370 nan 0.000 0.513 83 K N -0.017 120.371 120.400 -0.020 0.000 3.353 83 K HA -0.174 4.143 4.320 -0.005 0.000 0.272 83 K C -0.681 175.923 176.600 0.006 0.000 1.071 83 K CA 0.379 56.666 56.287 0.001 0.000 0.789 83 K CB -1.596 30.915 32.500 0.019 0.000 1.325 83 K HN 0.443 nan 8.250 nan 0.000 0.464 84 Q N 0.257 120.052 119.800 -0.008 0.000 2.323 84 Q HA 0.345 4.682 4.340 -0.005 0.000 0.271 84 Q C -0.843 175.145 176.000 -0.020 0.000 1.048 84 Q CA -0.636 55.163 55.803 -0.006 0.000 0.792 84 Q CB 2.509 31.243 28.738 -0.006 0.000 1.280 84 Q HN 0.119 nan 8.270 nan 0.000 0.441 85 T N 1.791 116.338 114.554 -0.011 0.000 2.809 85 T HA 0.499 4.846 4.350 -0.005 0.000 0.284 85 T C -0.620 174.062 174.700 -0.031 0.000 0.992 85 T CA -0.416 61.671 62.100 -0.021 0.000 0.957 85 T CB 1.217 70.099 68.868 0.023 0.000 0.942 85 T HN 0.224 nan 8.240 nan 0.000 0.439 86 V N 2.529 122.405 119.914 -0.063 0.000 2.769 86 V HA 0.602 4.719 4.120 -0.005 0.000 0.312 86 V C -0.136 175.940 176.094 -0.031 0.000 1.061 86 V CA -0.791 61.484 62.300 -0.041 0.000 0.931 86 V CB 2.390 34.184 31.823 -0.049 0.000 1.010 86 V HN 0.909 nan 8.190 nan 0.000 0.433 87 S N 2.885 118.587 115.700 0.004 0.000 2.474 87 S HA 0.504 4.971 4.470 -0.005 0.000 0.321 87 S C -1.121 173.528 174.600 0.082 0.000 1.080 87 S CA -0.322 57.893 58.200 0.024 0.000 1.106 87 S CB 0.648 63.848 63.200 0.000 0.000 0.984 87 S HN 0.634 nan 8.310 nan 0.000 0.464 88 Y N 3.075 123.384 120.300 0.015 0.000 2.353 88 Y HA 0.428 4.975 4.550 -0.006 0.000 0.340 88 Y C -0.040 175.889 175.900 0.048 0.000 0.972 88 Y CA -0.301 57.826 58.100 0.044 0.000 1.157 88 Y CB 0.664 39.178 38.460 0.090 0.000 1.157 88 Y HN 0.471 nan 8.280 nan 0.000 0.495 89 T N 7.742 122.033 114.554 -0.437 0.000 2.837 89 T HA 0.441 4.787 4.350 -0.005 0.000 0.285 89 T C -0.680 173.798 174.700 -0.370 0.000 0.984 89 T CA -0.305 61.634 62.100 -0.269 0.000 1.049 89 T CB 0.608 69.378 68.868 -0.165 0.000 0.947 89 T HN 0.449 nan 8.240 nan 0.000 0.472 90 I N 3.549 124.088 120.570 -0.051 0.000 2.330 90 I HA 0.278 4.445 4.170 -0.005 0.000 0.289 90 I C 0.338 176.537 176.117 0.136 0.000 1.001 90 I CA -0.306 61.055 61.300 0.103 0.000 1.193 90 I CB 0.984 39.151 38.000 0.277 0.000 1.345 90 I HN 0.359 nan 8.210 nan 0.000 0.461 91 K N 5.147 125.615 120.400 0.112 0.000 2.172 91 K HA 0.688 5.005 4.320 -0.005 0.000 0.276 91 K C 0.072 176.711 176.600 0.066 0.000 1.013 91 K CA -0.719 55.606 56.287 0.064 0.000 0.913 91 K CB 1.184 33.684 32.500 0.000 0.000 1.055 91 K HN 0.686 nan 8.250 nan 0.000 0.461 92 A N 5.035 127.833 122.820 -0.037 0.000 2.609 92 A HA 0.047 4.364 4.320 -0.005 0.000 0.232 92 A C -1.780 175.548 177.584 -0.426 0.000 1.041 92 A CA -0.545 51.339 52.037 -0.254 0.000 0.753 92 A CB -0.624 18.264 19.000 -0.186 0.000 0.966 92 A HN 0.510 nan 8.150 nan 0.000 0.510 93 P HA 0.145 nan 4.420 nan 0.000 0.276 93 P C 0.886 177.890 177.300 -0.493 0.000 1.261 93 P CA -0.119 62.443 63.100 -0.897 0.000 0.800 93 P CB 1.288 31.834 31.700 -1.924 0.000 1.066 94 S N 0.561 116.052 115.700 -0.349 0.000 2.348 94 S HA -0.073 4.394 4.470 -0.005 0.000 0.221 94 S C 0.545 175.109 174.600 -0.060 0.000 1.033 94 S CA 1.142 59.250 58.200 -0.154 0.000 1.010 94 S CB -0.730 62.424 63.200 -0.076 0.000 0.891 94 S HN 0.618 nan 8.310 nan 0.000 0.442 95 Y N -1.207 118.981 120.300 -0.187 0.000 2.689 95 Y HA 0.761 5.309 4.550 -0.004 0.000 0.333 95 Y C -0.746 175.060 175.900 -0.158 0.000 1.190 95 Y CA -1.661 56.351 58.100 -0.147 0.000 1.063 95 Y CB 1.163 39.577 38.460 -0.076 0.000 1.294 95 Y HN 0.152 nan 8.280 nan 0.000 0.466 96 M N 2.444 122.143 119.600 0.165 0.000 2.371 96 M HA 0.567 5.044 4.480 -0.005 0.000 0.287 96 M C -2.343 174.040 176.300 0.139 0.000 1.149 96 M CA -0.813 54.534 55.300 0.078 0.000 0.929 96 M CB 1.772 34.372 32.600 -0.001 0.000 1.683 96 M HN 0.710 nan 8.290 nan 0.000 0.470 97 I N 4.857 125.485 120.570 0.097 0.000 2.371 97 I HA 0.348 4.515 4.170 -0.005 0.000 0.290 97 I C -0.471 175.642 176.117 -0.006 0.000 1.028 97 I CA 0.124 61.464 61.300 0.067 0.000 1.345 97 I CB 1.069 39.106 38.000 0.063 0.000 1.407 97 I HN 0.499 nan 8.210 nan 0.000 0.501 98 K N 5.801 126.212 120.400 0.019 0.000 2.463 98 K HA 0.495 4.811 4.320 -0.005 0.000 0.255 98 K C -1.302 175.346 176.600 0.080 0.000 0.942 98 K CA -0.788 55.506 56.287 0.011 0.000 0.814 98 K CB 2.315 34.813 32.500 -0.003 0.000 1.122 98 K HN 0.192 nan 8.250 nan 0.000 0.425 99 V N 3.231 123.226 119.914 0.135 0.000 2.389 99 V HA 0.043 4.160 4.120 -0.005 0.000 0.264 99 V C 0.360 176.596 176.094 0.237 0.000 1.049 99 V CA -0.110 62.301 62.300 0.185 0.000 0.932 99 V CB 0.815 32.744 31.823 0.178 0.000 1.011 99 V HN 0.760 nan 8.190 nan 0.000 0.475 100 D N 3.371 123.916 120.400 0.241 0.000 2.390 100 D HA 0.383 5.020 4.640 -0.005 0.000 0.279 100 D C 0.471 176.943 176.300 0.286 0.000 1.193 100 D CA -0.511 53.620 54.000 0.218 0.000 1.112 100 D CB 0.711 41.600 40.800 0.149 0.000 1.182 100 D HN 0.470 nan 8.370 nan 0.000 0.569 101 K N 0.067 120.576 120.400 0.181 0.000 2.107 101 K HA 0.252 4.569 4.320 -0.005 0.000 0.251 101 K C -0.295 176.315 176.600 0.017 0.000 1.012 101 K CA -0.436 55.915 56.287 0.107 0.000 0.920 101 K CB 0.720 33.247 32.500 0.046 0.000 1.033 101 K HN 0.344 nan 8.250 nan 0.000 0.478 102 Q N 0.166 119.855 119.800 -0.185 0.000 2.373 102 Q HA 0.427 4.764 4.340 -0.005 0.000 0.255 102 Q C -0.756 175.207 176.000 -0.062 0.000 0.980 102 Q CA -0.274 55.367 55.803 -0.270 0.000 0.882 102 Q CB 1.334 29.832 28.738 -0.400 0.000 1.249 102 Q HN 0.615 nan 8.270 nan 0.000 0.438 103 A N 1.808 124.683 122.820 0.091 0.000 2.582 103 A HA 0.425 4.742 4.320 -0.005 0.000 0.297 103 A C -1.665 176.179 177.584 0.432 0.000 1.059 103 A CA -0.857 51.245 52.037 0.108 0.000 0.705 103 A CB 0.583 19.625 19.000 0.069 0.000 1.279 103 A HN 0.499 nan 8.150 nan 0.000 0.404 104 Y N 0.660 121.102 120.300 0.237 0.000 2.511 104 Y HA 0.102 4.651 4.550 -0.001 0.000 0.347 104 Y C 1.798 177.743 175.900 0.074 0.000 1.257 104 Y CA 0.593 58.868 58.100 0.291 0.000 1.469 104 Y CB -0.056 38.493 38.460 0.149 0.000 1.353 104 Y HN 0.856 nan 8.280 nan 0.000 0.617 105 Y N 1.587 121.738 120.300 -0.247 0.000 2.030 105 Y HA -0.394 4.159 4.550 0.004 0.000 0.272 105 Y C 2.272 177.900 175.900 -0.452 0.000 1.185 105 Y CA 2.638 60.146 58.100 -0.987 0.000 1.120 105 Y CB -0.429 37.386 38.460 -1.075 0.000 0.955 105 Y HN 0.694 nan 8.280 nan 0.000 0.495 106 A N 0.349 123.031 122.820 -0.230 0.000 1.884 106 A HA -0.306 4.011 4.320 -0.005 0.000 0.219 106 A C 1.797 179.243 177.584 -0.231 0.000 1.197 106 A CA 2.389 54.290 52.037 -0.227 0.000 0.637 106 A CB -1.126 17.846 19.000 -0.046 0.000 0.827 106 A HN 0.641 nan 8.150 nan 0.000 0.450 107 D N 0.060 120.390 120.400 -0.116 0.000 2.149 107 D HA -0.024 4.612 4.640 -0.005 0.000 0.198 107 D C 2.140 178.367 176.300 -0.121 0.000 0.990 107 D CA 1.445 55.391 54.000 -0.089 0.000 0.839 107 D CB -0.511 40.261 40.800 -0.047 0.000 0.948 107 D HN 0.478 nan 8.370 nan 0.000 0.460 108 A N 1.001 123.710 122.820 -0.186 0.000 1.873 108 A HA -0.235 4.082 4.320 -0.005 0.000 0.218 108 A C 2.151 179.608 177.584 -0.211 0.000 1.193 108 A CA 1.672 53.614 52.037 -0.160 0.000 0.629 108 A CB -0.492 18.315 19.000 -0.321 0.000 0.826 108 A HN 0.083 nan 8.150 nan 0.000 0.447 109 M N 0.207 119.577 119.600 -0.384 0.000 2.080 109 M HA -0.119 4.358 4.480 -0.005 0.000 0.260 109 M C 2.357 178.556 176.300 -0.168 0.000 1.068 109 M CA 1.866 56.984 55.300 -0.302 0.000 1.109 109 M CB -1.738 30.630 32.600 -0.387 0.000 1.342 109 M HN 0.491 nan 8.290 nan 0.000 0.405 110 S N 1.340 116.951 115.700 -0.148 0.000 2.482 110 S HA -0.180 4.287 4.470 -0.005 0.000 0.226 110 S C 1.961 176.522 174.600 -0.064 0.000 1.048 110 S CA 1.657 59.803 58.200 -0.090 0.000 1.158 110 S CB -0.813 62.343 63.200 -0.074 0.000 1.130 110 S HN 0.435 nan 8.310 nan 0.000 0.413 111 I N 0.948 121.489 120.570 -0.048 0.000 2.231 111 I HA -0.326 3.840 4.170 -0.005 0.000 0.251 111 I C 1.850 177.958 176.117 -0.014 0.000 1.076 111 I CA 1.128 62.417 61.300 -0.019 0.000 1.347 111 I CB -0.608 37.394 38.000 0.003 0.000 1.038 111 I HN 0.386 nan 8.210 nan 0.000 0.429 112 c N 0.806 119.388 118.600 -0.029 0.000 2.754 112 c HA 0.129 4.696 4.570 -0.005 0.000 0.276 112 c C 1.110 175.179 174.090 -0.035 0.000 1.264 112 c CA -0.556 55.760 56.329 -0.021 0.000 1.700 112 c CB -0.944 41.556 42.510 -0.017 0.000 1.885 112 c HN 0.429 nan 8.230 nan 0.000 0.607 113 K N 1.754 122.127 120.400 -0.045 0.000 3.069 113 K HA -0.216 4.101 4.320 -0.005 0.000 0.267 113 K C 0.180 176.749 176.600 -0.053 0.000 1.082 113 K CA 0.981 57.242 56.287 -0.044 0.000 0.782 113 K CB -2.292 30.190 32.500 -0.030 0.000 1.230 113 K HN 0.750 nan 8.250 nan 0.000 0.488 114 N N -1.959 116.696 118.700 -0.075 0.000 2.925 114 N HA -0.210 4.527 4.740 -0.005 0.000 0.244 114 N C 0.139 175.612 175.510 -0.061 0.000 1.000 114 N CA 1.199 54.200 53.050 -0.082 0.000 0.895 114 N CB -1.359 37.088 38.487 -0.065 0.000 1.119 114 N HN 0.387 nan 8.380 nan 0.000 0.569 115 L N 1.162 122.355 121.223 -0.049 0.000 2.928 115 L HA 0.291 4.627 4.340 -0.005 0.000 0.236 115 L C 0.900 177.755 176.870 -0.025 0.000 1.290 115 L CA 0.004 54.821 54.840 -0.038 0.000 1.099 115 L CB -0.144 41.896 42.059 -0.032 0.000 1.437 115 L HN 0.060 nan 8.230 nan 0.000 0.493 116 L N 0.516 121.728 121.223 -0.017 0.000 2.472 116 L HA 0.215 4.552 4.340 -0.005 0.000 0.260 116 L C -1.905 174.976 176.870 0.018 0.000 1.209 116 L CA -1.841 53.018 54.840 0.032 0.000 0.817 116 L CB 0.064 42.160 42.059 0.061 0.000 1.106 116 L HN -0.049 nan 8.230 nan 0.000 0.479 117 P HA 0.010 nan 4.420 nan 0.000 0.267 117 P C 0.107 177.406 177.300 -0.002 0.000 1.205 117 P CA -0.031 63.056 63.100 -0.022 0.000 0.765 117 P CB 0.782 32.483 31.700 0.001 0.000 0.828 118 S N 1.352 117.025 115.700 -0.045 0.000 2.357 118 S HA -0.035 4.431 4.470 -0.005 0.000 0.221 118 S C 0.969 175.564 174.600 -0.009 0.000 1.031 118 S CA 1.172 59.359 58.200 -0.022 0.000 0.982 118 S CB -0.988 62.185 63.200 -0.044 0.000 0.853 118 S HN 0.615 nan 8.310 nan 0.000 0.458 119 T N -1.896 112.640 114.554 -0.031 0.000 2.910 119 T HA 0.451 4.798 4.350 -0.005 0.000 0.287 119 T C 0.533 175.211 174.700 -0.038 0.000 1.050 119 T CA -0.726 61.361 62.100 -0.023 0.000 1.011 119 T CB 1.718 70.569 68.868 -0.028 0.000 1.195 119 T HN 0.147 nan 8.240 nan 0.000 0.540 120 Q N -0.313 119.462 119.800 -0.042 0.000 2.245 120 Q HA -0.045 4.292 4.340 -0.005 0.000 0.201 120 Q C 1.605 177.485 176.000 -0.199 0.000 0.955 120 Q CA 1.298 57.038 55.803 -0.104 0.000 0.870 120 Q CB -0.520 28.185 28.738 -0.055 0.000 0.945 120 Q HN 0.867 nan 8.270 nan 0.000 0.461 121 T N 0.191 114.679 114.554 -0.109 0.000 2.929 121 T HA -0.083 4.264 4.350 -0.005 0.000 0.271 121 T C 1.726 176.394 174.700 -0.053 0.000 1.085 121 T CA 1.092 63.144 62.100 -0.080 0.000 1.125 121 T CB -0.045 68.809 68.868 -0.023 0.000 0.874 121 T HN 0.111 nan 8.240 nan 0.000 0.494 122 V N 1.012 120.882 119.914 -0.073 0.000 2.515 122 V HA -0.041 4.076 4.120 -0.005 0.000 0.250 122 V C 2.243 178.355 176.094 0.031 0.000 1.058 122 V CA 1.346 63.617 62.300 -0.050 0.000 1.064 122 V CB -0.507 31.198 31.823 -0.197 0.000 0.675 122 V HN 0.479 nan 8.190 nan 0.000 0.461 123 L N 0.075 121.235 121.223 -0.105 0.000 2.316 123 L HA 0.008 4.345 4.340 -0.005 0.000 0.207 123 L C 2.677 179.429 176.870 -0.197 0.000 1.070 123 L CA 1.111 55.885 54.840 -0.111 0.000 0.820 123 L CB -0.485 41.474 42.059 -0.167 0.000 0.992 123 L HN 0.479 nan 8.230 nan 0.000 0.466 124 S N -0.753 114.661 115.700 -0.476 0.000 2.399 124 S HA -0.188 4.279 4.470 -0.005 0.000 0.231 124 S C 1.462 176.117 174.600 0.091 0.000 1.022 124 S CA 1.283 59.321 58.200 -0.271 0.000 0.983 124 S CB -0.367 62.663 63.200 -0.282 0.000 0.803 124 S HN 0.344 nan 8.310 nan 0.000 0.480 125 D N 1.551 122.002 120.400 0.086 0.000 2.178 125 D HA 0.037 4.673 4.640 -0.005 0.000 0.202 125 D C 1.929 178.356 176.300 0.213 0.000 0.974 125 D CA 0.651 54.740 54.000 0.147 0.000 0.841 125 D CB -0.229 40.662 40.800 0.153 0.000 0.953 125 D HN 0.341 nan 8.370 nan 0.000 0.478 126 I N 0.394 121.117 120.570 0.255 0.000 2.315 126 I HA -0.250 3.917 4.170 -0.005 0.000 0.248 126 I C 2.200 178.562 176.117 0.407 0.000 1.117 126 I CA 0.842 62.346 61.300 0.340 0.000 1.404 126 I CB -0.838 37.318 38.000 0.261 0.000 1.071 126 I HN 0.031 nan 8.210 nan 0.000 0.419 127 Y N 2.568 123.009 120.300 0.235 0.000 2.089 127 Y HA -0.271 4.277 4.550 -0.003 0.000 0.282 127 Y C 2.315 178.339 175.900 0.208 0.000 1.139 127 Y CA 1.857 60.106 58.100 0.248 0.000 1.123 127 Y CB -0.421 38.202 38.460 0.271 0.000 0.980 127 Y HN 0.239 nan 8.280 nan 0.000 0.493 128 D N -0.725 119.826 120.400 0.251 0.000 2.203 128 D HA -0.178 4.458 4.640 -0.005 0.000 0.199 128 D C 2.122 178.415 176.300 -0.013 0.000 0.997 128 D CA 1.777 55.835 54.000 0.096 0.000 0.863 128 D CB -0.335 40.541 40.800 0.125 0.000 0.928 128 D HN 0.344 nan 8.370 nan 0.000 0.458 129 S N -1.012 114.699 115.700 0.018 0.000 2.458 129 S HA 0.016 4.483 4.470 -0.005 0.000 0.223 129 S C 1.303 175.643 174.600 -0.433 0.000 1.019 129 S CA 0.165 58.256 58.200 -0.183 0.000 0.937 129 S CB 0.110 63.235 63.200 -0.125 0.000 0.788 129 S HN 0.381 nan 8.310 nan 0.000 0.511 130 W N 0.902 122.201 121.300 -0.003 0.000 3.298 130 W HA 0.523 5.179 4.660 -0.006 0.000 0.239 130 W C 1.210 177.760 176.519 0.052 0.000 1.082 130 W CA 0.676 58.065 57.345 0.074 0.000 1.711 130 W CB -0.297 29.198 29.460 0.059 0.000 0.944 130 W HN 0.403 nan 8.180 nan 0.000 0.712 131 G N 0.451 109.252 108.800 0.003 0.000 2.422 131 G HA2 0.263 4.220 3.960 -0.005 0.000 0.607 131 G HA3 0.263 4.220 3.960 -0.005 0.000 0.607 131 G C -0.659 174.190 174.900 -0.086 0.000 1.270 131 G CA -0.781 44.103 45.100 -0.360 0.000 0.992 131 G HN 0.526 nan 8.290 nan 0.000 0.499 132 A N -0.108 122.754 122.820 0.069 0.000 2.520 132 A HA 0.674 4.990 4.320 -0.005 0.000 0.245 132 A C 1.823 179.570 177.584 0.273 0.000 1.072 132 A CA 1.209 53.436 52.037 0.317 0.000 0.761 132 A CB 0.372 19.518 19.000 0.243 0.000 1.004 132 A HN 2.514 nan 8.150 nan 0.000 0.499 133 A N 2.435 125.384 122.820 0.215 0.000 2.131 133 A HA -0.184 4.133 4.320 -0.005 0.000 0.220 133 A C 1.622 179.402 177.584 0.327 0.000 1.158 133 A CA 1.545 53.681 52.037 0.165 0.000 0.665 133 A CB -0.836 17.915 19.000 -0.414 0.000 0.795 133 A HN 1.023 nan 8.150 nan 0.000 0.460 134 N N -1.778 117.050 118.700 0.213 0.000 2.461 134 N HA -0.040 4.697 4.740 -0.005 0.000 0.188 134 N C 0.794 176.382 175.510 0.130 0.000 1.134 134 N CA 0.080 53.253 53.050 0.205 0.000 0.878 134 N CB 0.014 38.571 38.487 0.117 0.000 0.972 134 N HN 0.038 nan 8.380 nan 0.000 0.456 135 K N 0.462 120.895 120.400 0.055 0.000 2.555 135 K HA 0.041 4.358 4.320 -0.005 0.000 0.193 135 K C -0.486 175.916 176.600 -0.330 0.000 1.032 135 K CA 0.369 56.546 56.287 -0.184 0.000 1.004 135 K CB -0.237 32.054 32.500 -0.348 0.000 0.804 135 K HN 0.360 nan 8.250 nan 0.000 0.496 136 Y N -0.504 119.887 120.300 0.151 0.000 2.487 136 Y HA 0.119 4.666 4.550 -0.006 0.000 0.337 136 Y C 1.813 177.769 175.900 0.094 0.000 1.076 136 Y CA -0.528 57.659 58.100 0.145 0.000 1.115 136 Y CB 1.599 40.198 38.460 0.230 0.000 1.235 136 Y HN -0.170 nan 8.280 nan 0.000 0.468 137 S N -0.064 115.744 115.700 0.180 0.000 2.381 137 S HA -0.300 4.167 4.470 -0.005 0.000 0.230 137 S C 1.840 176.423 174.600 -0.030 0.000 1.052 137 S CA 2.009 60.235 58.200 0.043 0.000 1.068 137 S CB -0.454 62.748 63.200 0.003 0.000 0.918 137 S HN 0.805 nan 8.310 nan 0.000 0.448 138 H N -0.267 118.689 119.070 -0.190 0.000 2.395 138 H HA -0.038 4.515 4.556 -0.006 0.000 0.299 138 H C 1.092 176.183 175.328 -0.395 0.000 1.070 138 H CA 1.401 57.179 56.048 -0.450 0.000 1.356 138 H CB -0.021 29.226 29.762 -0.858 0.000 1.401 138 H HN 0.561 nan 8.280 nan 0.000 0.524 139 Y N 0.649 121.007 120.300 0.098 0.000 2.457 139 Y HA 0.010 4.558 4.550 -0.004 0.000 0.263 139 Y C 2.672 178.583 175.900 0.019 0.000 1.164 139 Y CA 0.317 58.447 58.100 0.051 0.000 1.274 139 Y CB 0.213 38.755 38.460 0.136 0.000 1.097 139 Y HN 0.213 nan 8.280 nan 0.000 0.523 140 S N 0.555 116.329 115.700 0.123 0.000 2.408 140 S HA -0.329 4.138 4.470 -0.005 0.000 0.241 140 S C 1.630 176.254 174.600 0.040 0.000 1.080 140 S CA 1.940 60.180 58.200 0.066 0.000 1.109 140 S CB -1.065 62.141 63.200 0.010 0.000 0.966 140 S HN 0.463 nan 8.310 nan 0.000 0.449 141 S N 0.573 116.282 115.700 0.015 0.000 2.481 141 S HA 0.610 5.077 4.470 -0.005 0.000 0.243 141 S C -0.112 174.505 174.600 0.027 0.000 1.152 141 S CA -0.857 57.350 58.200 0.011 0.000 1.168 141 S CB -0.512 62.682 63.200 -0.010 0.000 0.835 141 S HN 0.486 nan 8.310 nan 0.000 0.474 142 M N 1.617 121.249 119.600 0.052 0.000 2.508 142 M HA 0.479 4.956 4.480 -0.005 0.000 0.327 142 M C 0.409 176.735 176.300 0.043 0.000 1.160 142 M CA -0.660 54.673 55.300 0.055 0.000 0.980 142 M CB 1.680 34.324 32.600 0.074 0.000 1.693 142 M HN 0.098 nan 8.290 nan 0.000 0.452 143 N N 0.043 118.765 118.700 0.036 0.000 2.322 143 N HA 0.101 4.838 4.740 -0.005 0.000 0.181 143 N C -0.330 175.189 175.510 0.014 0.000 1.088 143 N CA 0.295 53.359 53.050 0.024 0.000 0.885 143 N CB 1.007 39.507 38.487 0.022 0.000 1.013 143 N HN 0.602 nan 8.380 nan 0.000 0.472 144 S N -0.256 115.454 115.700 0.017 0.000 2.552 144 S HA 0.577 5.044 4.470 -0.005 0.000 0.272 144 S C -1.858 172.729 174.600 -0.022 0.000 1.150 144 S CA -0.599 57.600 58.200 -0.002 0.000 0.849 144 S CB 0.821 64.029 63.200 0.012 0.000 1.113 144 S HN 0.013 nan 8.310 nan 0.000 0.458 145 I N 3.385 123.911 120.570 -0.074 0.000 2.787 145 I HA 0.183 4.350 4.170 -0.005 0.000 0.275 145 I C -0.294 175.794 176.117 -0.048 0.000 1.371 145 I CA -0.337 60.851 61.300 -0.188 0.000 0.949 145 I CB 1.514 39.318 38.000 -0.326 0.000 1.407 145 I HN 0.503 nan 8.210 nan 0.000 0.557 146 T N 3.390 117.980 114.554 0.060 0.000 2.919 146 T HA 0.585 4.931 4.350 -0.005 0.000 0.302 146 T C 0.292 175.007 174.700 0.024 0.000 1.031 146 T CA -0.196 61.898 62.100 -0.011 0.000 1.127 146 T CB 1.407 70.228 68.868 -0.078 0.000 0.952 146 T HN 0.572 nan 8.240 nan 0.000 0.540 147 A N 2.450 125.270 122.820 -0.000 0.000 2.413 147 A HA 0.680 4.997 4.320 -0.005 0.000 0.307 147 A C -1.242 176.383 177.584 0.068 0.000 1.087 147 A CA -1.005 51.070 52.037 0.063 0.000 0.750 147 A CB 0.994 20.082 19.000 0.146 0.000 1.296 147 A HN 0.911 nan 8.150 nan 0.000 0.423 148 W N 1.119 122.527 121.300 0.179 0.000 2.261 148 W HA 0.511 5.163 4.660 -0.012 0.000 0.323 148 W C -0.239 176.382 176.519 0.170 0.000 1.243 148 W CA -0.328 57.135 57.345 0.195 0.000 1.210 148 W CB 0.916 30.534 29.460 0.263 0.000 1.149 148 W HN 0.275 nan 8.180 nan 0.000 0.562 149 I N 3.848 124.717 120.570 0.499 0.000 2.382 149 I HA 0.113 4.280 4.170 -0.005 0.000 0.286 149 I C 0.244 176.524 176.117 0.271 0.000 1.002 149 I CA -1.681 59.790 61.300 0.286 0.000 1.135 149 I CB 1.092 39.202 38.000 0.184 0.000 1.288 149 I HN 0.416 nan 8.210 nan 0.000 0.448 150 K N 6.238 126.780 120.400 0.237 0.000 2.513 150 K HA -0.093 4.224 4.320 -0.005 0.000 0.275 150 K C 0.351 177.024 176.600 0.122 0.000 1.025 150 K CA 0.302 56.733 56.287 0.239 0.000 1.125 150 K CB 0.581 33.160 32.500 0.132 0.000 0.843 150 K HN 0.554 nan 8.250 nan 0.000 0.486 151 Q N 1.490 121.324 119.800 0.057 0.000 2.616 151 Q HA -0.065 4.271 4.340 -0.005 0.000 0.269 151 Q C 0.411 176.404 176.000 -0.011 0.000 1.148 151 Q CA 0.959 56.712 55.803 -0.085 0.000 1.003 151 Q CB 0.337 28.976 28.738 -0.164 0.000 1.322 151 Q HN 0.781 nan 8.270 nan 0.000 0.518 152 T N -3.272 111.264 114.554 -0.030 0.000 2.905 152 T HA 0.310 4.657 4.350 -0.005 0.000 0.283 152 T C 0.835 175.525 174.700 -0.018 0.000 1.031 152 T CA -0.599 61.493 62.100 -0.012 0.000 1.002 152 T CB 1.292 70.154 68.868 -0.010 0.000 1.200 152 T HN 0.428 nan 8.240 nan 0.000 0.560 153 S N 0.691 116.384 115.700 -0.011 0.000 2.355 153 S HA -0.091 4.376 4.470 -0.005 0.000 0.222 153 S C 2.350 176.939 174.600 -0.017 0.000 1.031 153 S CA 1.463 59.656 58.200 -0.012 0.000 0.993 153 S CB -0.748 62.447 63.200 -0.007 0.000 0.859 153 S HN 0.718 nan 8.310 nan 0.000 0.453 154 S N 1.426 117.117 115.700 -0.016 0.000 2.353 154 S HA -0.170 4.297 4.470 -0.005 0.000 0.222 154 S C 1.888 176.472 174.600 -0.028 0.000 1.035 154 S CA 1.290 59.480 58.200 -0.018 0.000 1.025 154 S CB -0.437 62.755 63.200 -0.013 0.000 0.902 154 S HN 0.522 nan 8.310 nan 0.000 0.440 155 E N 0.834 121.013 120.200 -0.036 0.000 2.086 155 E HA -0.246 4.101 4.350 -0.005 0.000 0.200 155 E C 2.365 178.920 176.600 -0.076 0.000 1.012 155 E CA 1.419 57.784 56.400 -0.058 0.000 0.812 155 E CB -0.108 29.547 29.700 -0.075 0.000 0.743 155 E HN 0.346 nan 8.360 nan 0.000 0.453 156 Q N 0.611 120.371 119.800 -0.066 0.000 2.046 156 Q HA -0.189 4.148 4.340 -0.005 0.000 0.200 156 Q C 2.017 177.995 176.000 -0.037 0.000 0.975 156 Q CA 1.610 57.379 55.803 -0.056 0.000 0.836 156 Q CB -0.062 28.659 28.738 -0.029 0.000 0.896 156 Q HN 0.294 nan 8.270 nan 0.000 0.428 157 R N -0.310 120.174 120.500 -0.027 0.000 2.152 157 R HA -0.018 4.319 4.340 -0.005 0.000 0.232 157 R C 2.363 178.650 176.300 -0.022 0.000 1.117 157 R CA 1.195 57.284 56.100 -0.019 0.000 0.981 157 R CB -0.252 30.039 30.300 -0.015 0.000 0.870 157 R HN 0.083 nan 8.270 nan 0.000 0.451 158 S N -0.546 115.137 115.700 -0.029 0.000 2.501 158 S HA 0.095 4.562 4.470 -0.005 0.000 0.220 158 S C 1.154 175.734 174.600 -0.032 0.000 0.997 158 S CA 0.722 58.906 58.200 -0.027 0.000 0.919 158 S CB 0.206 63.390 63.200 -0.026 0.000 0.778 158 S HN 0.652 nan 8.310 nan 0.000 0.523 159 G N 0.639 109.412 108.800 -0.045 0.000 2.149 159 G HA2 -0.195 3.761 3.960 -0.005 0.000 0.235 159 G HA3 -0.195 3.761 3.960 -0.005 0.000 0.235 159 G C 0.072 174.935 174.900 -0.061 0.000 1.018 159 G CA 0.356 45.427 45.100 -0.048 0.000 0.728 159 G HN 1.352 nan 8.290 nan 0.000 0.508 160 V N -4.526 115.335 119.914 -0.088 0.000 3.181 160 V HA 0.998 5.115 4.120 -0.005 0.000 0.307 160 V C -0.188 175.808 176.094 -0.163 0.000 1.310 160 V CA 0.104 62.359 62.300 -0.075 0.000 1.067 160 V CB 1.576 33.388 31.823 -0.018 0.000 1.081 160 V HN 1.631 nan 8.190 nan 0.000 0.453 161 S N -0.685 114.967 115.700 -0.080 0.000 2.615 161 S HA 0.737 5.204 4.470 -0.005 0.000 0.269 161 S C -0.409 174.253 174.600 0.103 0.000 1.161 161 S CA 0.019 58.154 58.200 -0.108 0.000 0.817 161 S CB 1.869 64.786 63.200 -0.472 0.000 1.131 161 S HN 1.276 nan 8.310 nan 0.000 0.467 162 S N 0.872 116.637 115.700 0.107 0.000 2.671 162 S HA 0.866 5.333 4.470 -0.005 0.000 0.272 162 S C -0.390 174.321 174.600 0.185 0.000 1.174 162 S CA -0.136 58.138 58.200 0.122 0.000 1.004 162 S CB 1.099 64.354 63.200 0.092 0.000 1.077 162 S HN 1.046 nan 8.310 nan 0.000 0.553 163 T N -0.988 113.640 114.554 0.123 0.000 2.802 163 T HA 0.612 4.958 4.350 -0.005 0.000 0.311 163 T C -1.639 173.148 174.700 0.146 0.000 1.405 163 T CA -0.631 61.526 62.100 0.096 0.000 1.016 163 T CB 1.110 69.935 68.868 -0.071 0.000 1.352 163 T HN 0.543 nan 8.240 nan 0.000 0.498 164 Y N 0.564 120.853 120.300 -0.017 0.000 2.615 164 Y HA 0.649 5.194 4.550 -0.008 0.000 0.341 164 Y C -1.337 174.534 175.900 -0.049 0.000 1.089 164 Y CA -1.055 57.028 58.100 -0.029 0.000 1.049 164 Y CB 2.216 40.674 38.460 -0.003 0.000 1.296 164 Y HN 0.880 nan 8.280 nan 0.000 0.470 165 N N 4.586 122.971 118.700 -0.524 0.000 2.518 165 N HA 0.220 4.957 4.740 -0.005 0.000 0.254 165 N C 0.202 175.604 175.510 -0.179 0.000 0.979 165 N CA -0.113 52.770 53.050 -0.279 0.000 0.930 165 N CB 1.154 39.456 38.487 -0.308 0.000 1.152 165 N HN 0.929 nan 8.380 nan 0.000 0.505 166 L N 3.133 124.361 121.223 0.009 0.000 2.450 166 L HA -0.131 4.206 4.340 -0.005 0.000 0.225 166 L C 1.530 178.444 176.870 0.074 0.000 1.145 166 L CA 1.197 56.085 54.840 0.080 0.000 0.801 166 L CB -0.054 41.988 42.059 -0.028 0.000 0.924 166 L HN 0.622 nan 8.230 nan 0.000 0.447 167 I N -1.392 119.167 120.570 -0.018 0.000 3.196 167 I HA -0.103 4.064 4.170 -0.005 0.000 0.248 167 I C 2.258 178.370 176.117 -0.009 0.000 1.105 167 I CA 1.077 62.402 61.300 0.041 0.000 1.482 167 I CB -0.011 37.993 38.000 0.006 0.000 1.400 167 I HN 0.136 nan 8.210 nan 0.000 0.464 168 T N -1.826 112.656 114.554 -0.120 0.000 3.144 168 T HA 0.215 4.561 4.350 -0.005 0.000 0.249 168 T C 0.894 175.384 174.700 -0.349 0.000 1.089 168 T CA 0.101 62.100 62.100 -0.168 0.000 0.989 168 T CB 0.254 69.048 68.868 -0.123 0.000 0.992 168 T HN 0.405 nan 8.240 nan 0.000 0.540 169 Q N 0.755 120.210 119.800 -0.576 0.000 1.897 169 Q HA -0.355 3.981 4.340 -0.005 0.000 0.299 169 Q C 0.287 175.792 176.000 -0.825 0.000 2.223 169 Q CA 1.617 56.831 55.803 -0.981 0.000 0.824 169 Q CB -1.784 26.508 28.738 -0.744 0.000 1.731 169 Q HN 0.699 nan 8.270 nan 0.000 0.634 170 N N 2.177 120.593 118.700 -0.473 0.000 2.691 170 N HA -0.123 4.613 4.740 -0.005 0.000 0.277 170 N C -2.620 172.724 175.510 -0.278 0.000 1.029 170 N CA 0.908 53.783 53.050 -0.293 0.000 0.798 170 N CB 0.044 38.405 38.487 -0.209 0.000 0.922 170 N HN 0.280 nan 8.380 nan 0.000 0.562 171 P HA 0.137 nan 4.420 nan 0.000 0.271 171 P C -0.459 176.823 177.300 -0.030 0.000 1.216 171 P CA 0.110 63.177 63.100 -0.054 0.000 0.776 171 P CB 0.774 32.552 31.700 0.130 0.000 0.881 172 L N 4.889 126.105 121.223 -0.012 0.000 2.409 172 L HA 0.482 4.819 4.340 -0.005 0.000 0.272 172 L C -2.165 174.711 176.870 0.011 0.000 0.980 172 L CA -2.147 52.685 54.840 -0.014 0.000 0.826 172 L CB 2.946 44.980 42.059 -0.041 0.000 1.268 172 L HN 0.231 nan 8.230 nan 0.000 0.407 173 P HA 0.257 nan 4.420 nan 0.000 0.301 173 P C 0.416 177.725 177.300 0.014 0.000 1.309 173 P CA -0.215 62.898 63.100 0.022 0.000 0.782 173 P CB 1.345 33.055 31.700 0.018 0.000 1.282 174 G N -1.266 107.542 108.800 0.014 0.000 2.258 174 G HA2 -0.190 3.766 3.960 -0.005 0.000 0.274 174 G HA3 -0.190 3.766 3.960 -0.005 0.000 0.274 174 G C -0.006 174.904 174.900 0.017 0.000 1.021 174 G CA 0.107 45.212 45.100 0.009 0.000 0.798 174 G HN 0.445 nan 8.290 nan 0.000 0.507 175 V N 0.926 120.865 119.914 0.042 0.000 2.461 175 V HA 0.247 4.364 4.120 -0.005 0.000 0.275 175 V C 1.027 177.191 176.094 0.117 0.000 1.047 175 V CA -0.986 61.349 62.300 0.059 0.000 0.955 175 V CB 1.407 33.251 31.823 0.034 0.000 0.988 175 V HN 0.507 nan 8.190 nan 0.000 0.471 176 N N 3.988 122.733 118.700 0.075 0.000 2.294 176 N HA -0.065 4.672 4.740 -0.005 0.000 0.263 176 N C 1.174 176.801 175.510 0.195 0.000 1.281 176 N CA 0.539 53.629 53.050 0.066 0.000 0.846 176 N CB 1.515 40.007 38.487 0.008 0.000 1.061 176 N HN 0.548 nan 8.380 nan 0.000 0.478 177 V N 1.373 121.360 119.914 0.123 0.000 2.490 177 V HA -0.106 4.010 4.120 -0.005 0.000 0.250 177 V C 0.979 177.177 176.094 0.173 0.000 1.061 177 V CA 1.412 63.797 62.300 0.141 0.000 1.064 177 V CB -0.458 31.342 31.823 -0.038 0.000 0.670 177 V HN 0.552 nan 8.190 nan 0.000 0.461 178 N N 0.868 119.507 118.700 -0.102 0.000 2.455 178 N HA 0.164 4.901 4.740 -0.005 0.000 0.258 178 N C 0.283 175.421 175.510 -0.619 0.000 1.158 178 N CA 0.377 53.026 53.050 -0.668 0.000 0.893 178 N CB 0.460 38.545 38.487 -0.670 0.000 1.173 178 N HN 0.598 nan 8.380 nan 0.000 0.503 179 T N 1.353 115.853 114.554 -0.090 0.000 2.909 179 T HA 0.374 4.721 4.350 -0.005 0.000 0.286 179 T C -2.370 172.441 174.700 0.185 0.000 1.002 179 T CA -1.723 60.375 62.100 -0.004 0.000 1.074 179 T CB 1.413 70.284 68.868 0.005 0.000 0.984 179 T HN 0.053 nan 8.240 nan 0.000 0.495 180 P HA 0.361 nan 4.420 nan 0.000 0.293 180 P C -0.576 176.753 177.300 0.049 0.000 1.304 180 P CA -0.371 62.855 63.100 0.210 0.000 0.767 180 P CB 0.250 32.043 31.700 0.155 0.000 1.247 181 N N -3.296 115.388 118.700 -0.027 0.000 2.776 181 N HA -0.102 4.635 4.740 -0.005 0.000 0.250 181 N C -0.979 174.454 175.510 -0.128 0.000 1.112 181 N CA 0.412 53.412 53.050 -0.084 0.000 0.733 181 N CB -1.613 36.855 38.487 -0.030 0.000 1.097 181 N HN 0.118 nan 8.380 nan 0.000 0.558 182 V N 0.950 120.749 119.914 -0.192 0.000 2.483 182 V HA 0.388 4.505 4.120 -0.005 0.000 0.297 182 V C -0.188 175.792 176.094 -0.190 0.000 1.027 182 V CA -0.822 61.290 62.300 -0.313 0.000 0.855 182 V CB 0.871 32.194 31.823 -0.834 0.000 0.995 182 V HN 0.049 nan 8.190 nan 0.000 0.424 183 Y N 2.057 122.307 120.300 -0.083 0.000 2.304 183 Y HA 0.560 5.106 4.550 -0.006 0.000 0.327 183 Y C 0.877 176.884 175.900 0.179 0.000 1.209 183 Y CA -0.288 57.850 58.100 0.064 0.000 1.299 183 Y CB 1.142 39.641 38.460 0.065 0.000 1.249 183 Y HN 0.721 nan 8.280 nan 0.000 0.519 184 A N 3.567 126.608 122.820 0.369 0.000 2.527 184 A HA 0.497 4.814 4.320 -0.005 0.000 0.313 184 A C -0.812 176.932 177.584 0.267 0.000 1.410 184 A CA -0.504 51.743 52.037 0.351 0.000 1.060 184 A CB -0.825 18.313 19.000 0.230 0.000 1.137 184 A HN 0.528 nan 8.150 nan 0.000 0.542 185 V N 3.210 123.277 119.914 0.256 0.000 2.364 185 V HA 0.169 4.285 4.120 -0.005 0.000 0.272 185 V C 0.125 176.295 176.094 0.126 0.000 1.036 185 V CA -0.594 61.811 62.300 0.174 0.000 0.880 185 V CB 0.471 32.386 31.823 0.154 0.000 0.991 185 V HN 0.916 nan 8.190 nan 0.000 0.460 186 c N 5.001 123.655 118.600 0.090 0.000 2.365 186 c HA 0.631 5.198 4.570 -0.005 0.000 0.351 186 c C 0.417 174.530 174.090 0.038 0.000 1.240 186 c CA -0.870 55.491 56.329 0.052 0.000 2.062 186 c CB 0.975 43.508 42.510 0.038 0.000 2.387 186 c HN 0.605 nan 8.230 nan 0.000 0.537 187 V N 3.779 123.699 119.914 0.011 0.000 2.347 187 V HA 0.371 4.488 4.120 -0.005 0.000 0.280 187 V C 0.211 176.304 176.094 -0.001 0.000 1.021 187 V CA -0.022 62.279 62.300 0.001 0.000 0.847 187 V CB 0.901 32.660 31.823 -0.107 0.000 0.990 187 V HN 1.054 nan 8.190 nan 0.000 0.444 188 E N 0.000 120.219 120.200 0.032 0.000 2.725 188 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 188 E CA 0.000 56.406 56.400 0.010 0.000 0.976 188 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440