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 3ijw_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXNDIVASTQ LPNTIKTITN DLRKLGLKKG XTVIVHSSLS SIGWISGGAV DATA SEQUENCE AVVEALXEVI TEEGTIIXPT QSSDLSDPKH WSRPPVPEEW WQIIRDNVPA DATA SEQUENCE FEPHITPTRA XGKVVECFRT YPNVVRSNHP LGSFAAWGRH AEEITVNQSL DATA SEQUENCE SXSLGEESPL RKIYDLDGYI LLIGVGYDSN TSVHLSEVRS GACELIKVGA DATA SEQUENCE PIIENGERVW KEFVDXDYDS DKFVEIGVEF EQKGTVTXGK IGNAKCRLXK DATA SEQUENCE QRDIVDFGTE WFRKK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.620 177.584 0.059 0.000 1.274 0 A CA 0.000 52.062 52.037 0.042 0.000 0.836 0 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 D N 2.495 122.911 120.400 0.027 0.000 2.108 3 D HA -0.027 4.227 4.640 -0.643 0.000 0.190 3 D C 2.061 178.388 176.300 0.045 0.000 0.995 3 D CA 1.280 55.297 54.000 0.029 0.000 0.834 3 D CB -0.425 40.393 40.800 0.030 0.000 0.967 3 D HN 0.290 nan 8.370 nan 0.000 0.446 4 I N 0.429 121.042 120.570 0.073 0.000 2.236 4 I HA -0.273 3.511 4.170 -0.643 0.000 0.249 4 I C 2.399 178.593 176.117 0.128 0.000 1.102 4 I CA 0.727 62.094 61.300 0.113 0.000 1.365 4 I CB -0.179 37.912 38.000 0.152 0.000 1.051 4 I HN -0.076 nan 8.210 nan 0.000 0.420 5 V N 0.651 120.612 119.914 0.078 0.000 2.427 5 V HA -0.259 3.474 4.120 -0.643 0.000 0.248 5 V C 2.652 178.734 176.094 -0.019 0.000 1.051 5 V CA 1.832 64.117 62.300 -0.025 0.000 1.048 5 V CB -0.895 30.824 31.823 -0.174 0.000 0.666 5 V HN 0.513 nan 8.190 nan 0.000 0.456 6 A N 0.756 123.573 122.820 -0.005 0.000 1.902 6 A HA -0.180 3.754 4.320 -0.643 0.000 0.217 6 A C 2.342 179.930 177.584 0.007 0.000 1.181 6 A CA 2.096 54.128 52.037 -0.008 0.000 0.623 6 A CB -0.626 18.373 19.000 -0.002 0.000 0.818 6 A HN 0.686 nan 8.150 nan 0.000 0.443 7 S N -1.300 114.415 115.700 0.026 0.000 2.650 7 S HA 0.158 4.242 4.470 -0.643 0.000 0.219 7 S C 0.306 174.930 174.600 0.041 0.000 0.960 7 S CA 0.352 58.571 58.200 0.031 0.000 0.925 7 S CB -0.397 62.824 63.200 0.035 0.000 0.775 7 S HN 0.293 nan 8.310 nan 0.000 0.525 8 T N 2.151 116.735 114.554 0.049 0.000 2.792 8 T HA 0.372 4.335 4.350 -0.643 0.000 0.280 8 T C 0.478 175.201 174.700 0.039 0.000 0.990 8 T CA -0.460 61.680 62.100 0.066 0.000 0.960 8 T CB 1.857 70.807 68.868 0.136 0.000 0.939 8 T HN 0.094 nan 8.240 nan 0.000 0.439 9 Q N 3.014 122.836 119.800 0.036 0.000 2.062 9 Q HA 0.262 4.216 4.340 -0.643 0.000 0.196 9 Q C -0.167 175.847 176.000 0.022 0.000 0.967 9 Q CA 1.395 57.210 55.803 0.020 0.000 0.832 9 Q CB 0.048 28.796 28.738 0.017 0.000 0.899 9 Q HN 0.692 nan 8.270 nan 0.000 0.442 10 L N 0.578 121.828 121.223 0.044 0.000 2.393 10 L HA 0.521 4.475 4.340 -0.643 0.000 0.260 10 L C -2.330 174.608 176.870 0.113 0.000 1.002 10 L CA -2.568 52.306 54.840 0.058 0.000 0.818 10 L CB 2.137 44.223 42.059 0.044 0.000 1.369 10 L HN -0.058 nan 8.230 nan 0.000 0.412 11 P HA 0.051 nan 4.420 nan 0.000 0.266 11 P C -1.182 176.218 177.300 0.167 0.000 1.195 11 P CA -0.199 63.083 63.100 0.303 0.000 0.768 11 P CB 0.251 32.175 31.700 0.374 0.000 0.838 12 N N 1.485 120.261 118.700 0.127 0.000 2.497 12 N HA 0.202 4.556 4.740 -0.643 0.000 0.271 12 N C 0.359 175.856 175.510 -0.022 0.000 1.142 12 N CA 0.343 53.407 53.050 0.024 0.000 0.965 12 N CB 0.669 39.145 38.487 -0.018 0.000 1.077 12 N HN 0.488 nan 8.380 nan 0.000 0.462 13 T N -2.189 112.354 114.554 -0.019 0.000 2.864 13 T HA 0.451 4.415 4.350 -0.643 0.000 0.289 13 T C 1.640 176.316 174.700 -0.041 0.000 1.082 13 T CA -0.803 61.278 62.100 -0.031 0.000 1.009 13 T CB 0.745 69.614 68.868 0.002 0.000 1.234 13 T HN 0.257 nan 8.240 nan 0.000 0.526 14 I N 0.732 121.278 120.570 -0.041 0.000 2.151 14 I HA -0.191 3.593 4.170 -0.643 0.000 0.243 14 I C 2.810 178.908 176.117 -0.032 0.000 1.080 14 I CA 1.889 63.164 61.300 -0.041 0.000 1.339 14 I CB -0.343 37.638 38.000 -0.033 0.000 1.039 14 I HN 0.805 nan 8.210 nan 0.000 0.409 15 K N 0.808 121.197 120.400 -0.018 0.000 2.002 15 K HA -0.229 3.705 4.320 -0.643 0.000 0.209 15 K C 2.190 178.781 176.600 -0.014 0.000 1.048 15 K CA 2.303 58.582 56.287 -0.012 0.000 0.930 15 K CB -0.249 32.250 32.500 -0.003 0.000 0.714 15 K HN 0.448 nan 8.250 nan 0.000 0.438 16 T N -0.770 113.777 114.554 -0.011 0.000 2.904 16 T HA -0.066 3.898 4.350 -0.643 0.000 0.267 16 T C 2.039 176.727 174.700 -0.021 0.000 1.059 16 T CA 1.159 63.253 62.100 -0.010 0.000 1.137 16 T CB -0.370 68.498 68.868 0.000 0.000 0.879 16 T HN 0.250 nan 8.240 nan 0.000 0.467 17 I N 1.586 122.137 120.570 -0.032 0.000 2.179 17 I HA -0.151 3.633 4.170 -0.643 0.000 0.242 17 I C 2.968 179.058 176.117 -0.046 0.000 1.088 17 I CA 1.475 62.749 61.300 -0.044 0.000 1.357 17 I CB -0.909 37.054 38.000 -0.061 0.000 1.051 17 I HN 0.273 nan 8.210 nan 0.000 0.409 18 T N 0.506 115.034 114.554 -0.043 0.000 2.699 18 T HA -0.258 3.706 4.350 -0.643 0.000 0.268 18 T C 1.700 176.380 174.700 -0.034 0.000 1.036 18 T CA 2.184 64.260 62.100 -0.041 0.000 1.147 18 T CB -0.488 68.361 68.868 -0.032 0.000 0.862 18 T HN 0.336 nan 8.240 nan 0.000 0.446 19 N N 0.943 119.627 118.700 -0.027 0.000 2.058 19 N HA -0.116 4.237 4.740 -0.643 0.000 0.191 19 N C 1.512 177.006 175.510 -0.025 0.000 1.037 19 N CA 1.488 54.525 53.050 -0.022 0.000 0.848 19 N CB -0.260 38.218 38.487 -0.015 0.000 1.021 19 N HN 0.215 nan 8.380 nan 0.000 0.422 20 D N 0.151 120.536 120.400 -0.026 0.000 2.123 20 D HA -0.136 4.118 4.640 -0.643 0.000 0.196 20 D C 2.027 178.305 176.300 -0.036 0.000 0.992 20 D CA 0.740 54.723 54.000 -0.028 0.000 0.833 20 D CB -0.351 40.433 40.800 -0.027 0.000 0.954 20 D HN 0.344 nan 8.370 nan 0.000 0.455 21 L N 0.383 121.580 121.223 -0.044 0.000 2.017 21 L HA -0.137 3.816 4.340 -0.643 0.000 0.208 21 L C 2.652 179.490 176.870 -0.054 0.000 1.073 21 L CA 1.183 55.990 54.840 -0.054 0.000 0.745 21 L CB -0.255 41.765 42.059 -0.064 0.000 0.894 21 L HN -0.051 nan 8.230 nan 0.000 0.432 22 R N 0.020 120.492 120.500 -0.047 0.000 2.096 22 R HA -0.196 3.758 4.340 -0.643 0.000 0.235 22 R C 2.310 178.586 176.300 -0.040 0.000 1.127 22 R CA 1.330 57.403 56.100 -0.045 0.000 0.968 22 R CB -0.254 30.025 30.300 -0.035 0.000 0.861 22 R HN 0.267 nan 8.270 nan 0.000 0.440 23 K N 0.882 121.262 120.400 -0.033 0.000 2.057 23 K HA -0.147 3.787 4.320 -0.643 0.000 0.207 23 K C 1.984 178.566 176.600 -0.029 0.000 1.049 23 K CA 0.982 57.253 56.287 -0.027 0.000 0.931 23 K CB -0.089 32.398 32.500 -0.022 0.000 0.714 23 K HN 0.014 nan 8.250 nan 0.000 0.440 24 L N -0.691 120.512 121.223 -0.034 0.000 2.201 24 L HA 0.040 3.994 4.340 -0.643 0.000 0.212 24 L C 1.158 178.003 176.870 -0.042 0.000 1.105 24 L CA 2.099 56.919 54.840 -0.033 0.000 0.775 24 L CB 0.256 42.294 42.059 -0.035 0.000 0.913 24 L HN 0.493 nan 8.230 nan 0.000 0.440 25 G N -2.131 106.632 108.800 -0.061 0.000 2.273 25 G HA2 -0.155 3.419 3.960 -0.643 0.000 0.162 25 G HA3 -0.155 3.419 3.960 -0.643 0.000 0.162 25 G C -0.044 174.768 174.900 -0.146 0.000 1.006 25 G CA -0.056 44.992 45.100 -0.087 0.000 0.704 25 G HN 0.175 nan 8.290 nan 0.000 0.487 26 L N 1.739 122.883 121.223 -0.133 0.000 2.456 26 L HA 0.589 4.543 4.340 -0.643 0.000 0.272 26 L C 0.800 177.596 176.870 -0.123 0.000 1.189 26 L CA 0.688 55.434 54.840 -0.158 0.000 0.846 26 L CB 0.898 42.886 42.059 -0.118 0.000 1.111 26 L HN 0.511 nan 8.230 nan 0.000 0.475 27 K N 1.398 121.720 120.400 -0.129 0.000 2.533 27 K HA 0.423 4.357 4.320 -0.643 0.000 0.284 27 K C -1.246 175.323 176.600 -0.052 0.000 1.025 27 K CA -1.213 55.025 56.287 -0.081 0.000 0.900 27 K CB 1.211 33.661 32.500 -0.083 0.000 1.519 27 K HN 0.247 nan 8.250 nan 0.000 0.432 28 K N 0.691 121.075 120.400 -0.026 0.000 2.451 28 K HA 0.305 4.239 4.320 -0.643 0.000 0.280 28 K C 0.156 176.755 176.600 -0.002 0.000 1.020 28 K CA 1.350 57.635 56.287 -0.002 0.000 1.008 28 K CB -0.245 32.257 32.500 0.003 0.000 0.917 28 K HN 0.870 nan 8.250 nan 0.000 0.478 32 V N 4.998 124.978 119.914 0.110 0.000 2.668 32 V HA 0.724 4.458 4.120 -0.643 0.000 0.304 32 V C -0.858 175.248 176.094 0.021 0.000 1.071 32 V CA -0.858 61.492 62.300 0.084 0.000 0.894 32 V CB 1.674 33.518 31.823 0.036 0.000 1.008 32 V HN 0.926 nan 8.190 nan 0.000 0.425 33 I N 6.925 127.503 120.570 0.013 0.000 2.365 33 I HA 0.632 4.416 4.170 -0.643 0.000 0.291 33 I C -0.899 175.103 176.117 -0.191 0.000 1.004 33 I CA -0.244 61.016 61.300 -0.067 0.000 1.311 33 I CB 1.462 39.468 38.000 0.011 0.000 1.401 33 I HN 0.483 nan 8.210 nan 0.000 0.491 34 V N 7.173 126.865 119.914 -0.371 0.000 2.540 34 V HA 0.510 4.244 4.120 -0.643 0.000 0.302 34 V C -0.625 175.123 176.094 -0.577 0.000 1.035 34 V CA -0.655 61.420 62.300 -0.374 0.000 0.873 34 V CB 1.621 33.261 31.823 -0.306 0.000 0.992 34 V HN 0.622 nan 8.190 nan 0.000 0.428 35 H N 2.590 121.618 119.070 -0.071 0.000 2.589 35 H HA 0.753 4.923 4.556 -0.643 0.000 0.351 35 H C -0.444 174.843 175.328 -0.068 0.000 1.074 35 H CA -0.411 55.601 56.048 -0.060 0.000 1.203 35 H CB 2.334 32.066 29.762 -0.050 0.000 1.558 35 H HN 0.766 nan 8.280 nan 0.000 0.522 36 S N 1.354 117.078 115.700 0.040 0.000 2.550 36 S HA 0.429 4.513 4.470 -0.643 0.000 0.270 36 S C -0.771 173.828 174.600 -0.003 0.000 1.145 36 S CA -0.946 57.251 58.200 -0.005 0.000 0.852 36 S CB 2.374 65.545 63.200 -0.049 0.000 1.119 36 S HN 0.487 nan 8.310 nan 0.000 0.465 37 S N 1.868 117.562 115.700 -0.011 0.000 2.530 37 S HA 0.444 4.528 4.470 -0.643 0.000 0.322 37 S C 0.542 175.129 174.600 -0.021 0.000 1.085 37 S CA -0.832 57.361 58.200 -0.011 0.000 1.096 37 S CB 0.835 64.032 63.200 -0.005 0.000 0.988 37 S HN 0.846 nan 8.310 nan 0.000 0.466 38 L N 5.792 127.000 121.223 -0.025 0.000 2.046 38 L HA -0.001 3.953 4.340 -0.643 0.000 0.208 38 L C 2.620 179.470 176.870 -0.033 0.000 1.077 38 L CA 2.754 57.571 54.840 -0.039 0.000 0.747 38 L CB -1.037 40.996 42.059 -0.043 0.000 0.896 38 L HN 0.913 nan 8.230 nan 0.000 0.432 39 S N -1.550 114.140 115.700 -0.016 0.000 2.419 39 S HA -0.178 3.906 4.470 -0.643 0.000 0.233 39 S C 2.111 176.713 174.600 0.003 0.000 1.016 39 S CA 1.085 59.284 58.200 -0.002 0.000 0.974 39 S CB -1.144 62.062 63.200 0.010 0.000 0.786 39 S HN 0.659 nan 8.310 nan 0.000 0.492 40 S N 1.960 117.658 115.700 -0.002 0.000 2.442 40 S HA 0.036 4.120 4.470 -0.643 0.000 0.236 40 S C 1.702 176.302 174.600 -0.000 0.000 1.007 40 S CA 0.907 59.108 58.200 0.001 0.000 0.965 40 S CB -0.902 62.296 63.200 -0.003 0.000 0.773 40 S HN 0.613 nan 8.310 nan 0.000 0.504 41 I N 1.664 122.228 120.570 -0.011 0.000 2.676 41 I HA 0.198 3.982 4.170 -0.643 0.000 0.259 41 I C 1.643 177.765 176.117 0.008 0.000 1.194 41 I CA 0.623 61.915 61.300 -0.013 0.000 1.473 41 I CB -0.930 37.048 38.000 -0.036 0.000 1.096 41 I HN 0.660 nan 8.210 nan 0.000 0.443 42 G N 0.149 108.963 108.800 0.024 0.000 2.660 42 G HA2 -0.305 3.269 3.960 -0.643 0.000 0.247 42 G HA3 -0.305 3.269 3.960 -0.643 0.000 0.247 42 G C -0.927 174.023 174.900 0.084 0.000 1.328 42 G CA -0.495 44.647 45.100 0.070 0.000 0.884 42 G HN 0.235 nan 8.290 nan 0.000 0.531 43 W N 0.457 121.754 121.300 -0.004 0.000 2.308 43 W HA 0.622 4.898 4.660 -0.641 0.000 0.324 43 W C 0.389 176.906 176.519 -0.004 0.000 1.387 43 W CA -0.009 57.334 57.345 -0.003 0.000 1.250 43 W CB 0.153 29.612 29.460 -0.002 0.000 1.257 43 W HN 0.464 nan 8.180 nan 0.000 0.554 44 I N 5.752 125.839 120.570 -0.805 0.000 2.436 44 I HA 0.079 3.863 4.170 -0.643 0.000 0.289 44 I C 0.186 175.593 176.117 -1.183 0.000 1.010 44 I CA -0.947 59.945 61.300 -0.679 0.000 1.098 44 I CB 1.824 39.584 38.000 -0.400 0.000 1.266 44 I HN 0.245 nan 8.210 nan 0.000 0.434 45 S N 4.537 119.785 115.700 -0.753 0.000 2.414 45 S HA 0.448 4.532 4.470 -0.643 0.000 0.290 45 S C 0.927 175.354 174.600 -0.287 0.000 1.160 45 S CA 0.757 58.657 58.200 -0.500 0.000 1.069 45 S CB -0.330 62.841 63.200 -0.048 0.000 1.012 45 S HN 1.073 nan 8.310 nan 0.000 0.510 46 G N 3.386 112.021 108.800 -0.275 0.000 2.231 46 G HA2 -0.032 3.542 3.960 -0.643 0.000 0.206 46 G HA3 -0.032 3.542 3.960 -0.643 0.000 0.206 46 G C 1.187 175.989 174.900 -0.163 0.000 0.996 46 G CA 0.286 45.295 45.100 -0.152 0.000 0.645 46 G HN 1.857 nan 8.290 nan 0.000 0.498 47 G N 0.472 109.115 108.800 -0.261 0.000 2.611 47 G HA2 0.077 3.651 3.960 -0.643 0.000 0.301 47 G HA3 0.077 3.651 3.960 -0.643 0.000 0.301 47 G C 1.662 176.483 174.900 -0.132 0.000 1.233 47 G CA 2.520 47.494 45.100 -0.210 0.000 0.993 47 G HN 1.938 nan 8.290 nan 0.000 0.553 48 A N -1.242 121.529 122.820 -0.082 0.000 1.940 48 A HA 0.141 4.075 4.320 -0.643 0.000 0.219 48 A C 2.787 180.355 177.584 -0.026 0.000 1.176 48 A CA 3.402 55.410 52.037 -0.048 0.000 0.631 48 A CB -0.663 18.329 19.000 -0.014 0.000 0.814 48 A HN 1.467 nan 8.150 nan 0.000 0.446 49 V N -0.207 119.704 119.914 -0.004 0.000 2.332 49 V HA -0.285 3.448 4.120 -0.643 0.000 0.248 49 V C 3.054 179.143 176.094 -0.008 0.000 1.055 49 V CA 1.994 64.319 62.300 0.043 0.000 1.038 49 V CB -1.237 30.615 31.823 0.048 0.000 0.651 49 V HN 0.636 nan 8.190 nan 0.000 0.450 50 A N -0.303 122.485 122.820 -0.054 0.000 1.933 50 A HA -0.164 3.770 4.320 -0.643 0.000 0.218 50 A C 2.379 179.906 177.584 -0.093 0.000 1.175 50 A CA 2.136 54.128 52.037 -0.075 0.000 0.628 50 A CB -0.636 18.302 19.000 -0.104 0.000 0.814 50 A HN 0.359 nan 8.150 nan 0.000 0.444 51 V N -0.516 119.336 119.914 -0.104 0.000 2.307 51 V HA -0.209 3.525 4.120 -0.643 0.000 0.245 51 V C 2.560 178.557 176.094 -0.162 0.000 1.045 51 V CA 1.883 64.110 62.300 -0.122 0.000 1.024 51 V CB -0.791 30.963 31.823 -0.116 0.000 0.651 51 V HN 0.366 nan 8.190 nan 0.000 0.449 52 V N -0.131 119.682 119.914 -0.169 0.000 2.295 52 V HA -0.211 3.523 4.120 -0.643 0.000 0.246 52 V C 2.602 178.497 176.094 -0.332 0.000 1.049 52 V CA 1.881 64.014 62.300 -0.278 0.000 1.024 52 V CB -0.623 31.030 31.823 -0.284 0.000 0.648 52 V HN 0.558 nan 8.190 nan 0.000 0.447 53 E N 0.236 120.306 120.200 -0.216 0.000 2.106 53 E HA -0.153 3.811 4.350 -0.643 0.000 0.192 53 E C 2.339 178.846 176.600 -0.155 0.000 0.984 53 E CA 1.407 57.702 56.400 -0.174 0.000 0.806 53 E CB -0.382 29.283 29.700 -0.058 0.000 0.750 53 E HN 0.588 nan 8.360 nan 0.000 0.458 54 A N 1.403 124.142 122.820 -0.135 0.000 1.898 54 A HA -0.054 3.880 4.320 -0.643 0.000 0.216 54 A C 1.701 179.209 177.584 -0.127 0.000 1.181 54 A CA 0.504 52.476 52.037 -0.108 0.000 0.620 54 A CB -0.548 18.396 19.000 -0.093 0.000 0.819 54 A HN 0.094 nan 8.150 nan 0.000 0.442 58 V N 2.007 121.913 119.914 -0.013 0.000 2.283 58 V HA -0.078 3.656 4.120 -0.643 0.000 0.243 58 V C 2.241 178.344 176.094 0.015 0.000 1.039 58 V CA 1.720 64.013 62.300 -0.012 0.000 1.016 58 V CB -0.404 31.395 31.823 -0.041 0.000 0.650 58 V HN 0.357 nan 8.190 nan 0.000 0.449 59 I N 0.284 120.879 120.570 0.042 0.000 2.286 59 I HA -0.047 3.737 4.170 -0.643 0.000 0.245 59 I C 1.306 177.511 176.117 0.147 0.000 1.104 59 I CA 1.731 63.085 61.300 0.090 0.000 1.397 59 I CB -1.379 36.700 38.000 0.132 0.000 1.072 59 I HN 0.761 nan 8.210 nan 0.000 0.417 60 T N -0.835 113.864 114.554 0.241 0.000 0.541 60 T HA -0.237 3.727 4.350 -0.643 0.000 0.774 60 T C 0.851 175.656 174.700 0.175 0.000 0.992 60 T CA 0.783 63.040 62.100 0.261 0.000 4.077 60 T CB -0.839 68.093 68.868 0.105 0.000 2.303 60 T HN 0.481 nan 8.240 nan 0.000 0.398 61 E N 0.939 121.112 120.200 -0.044 0.000 2.209 61 E HA -0.151 3.813 4.350 -0.643 0.000 0.196 61 E C 1.847 178.267 176.600 -0.300 0.000 0.993 61 E CA 1.486 57.603 56.400 -0.472 0.000 0.819 61 E CB -0.114 29.369 29.700 -0.361 0.000 0.745 61 E HN 0.674 nan 8.360 nan 0.000 0.477 62 E N 0.352 120.470 120.200 -0.138 0.000 2.427 62 E HA 0.015 3.979 4.350 -0.643 0.000 0.196 62 E C 0.976 177.526 176.600 -0.083 0.000 1.028 62 E CA 0.376 56.708 56.400 -0.114 0.000 0.864 62 E CB 0.046 29.709 29.700 -0.062 0.000 0.813 62 E HN 0.191 nan 8.360 nan 0.000 0.514 63 G N 0.016 108.795 108.800 -0.034 0.000 2.753 63 G HA2 0.500 4.073 3.960 -0.643 0.000 0.285 63 G HA3 0.500 4.073 3.960 -0.643 0.000 0.285 63 G C -0.715 174.213 174.900 0.046 0.000 1.344 63 G CA -0.337 44.781 45.100 0.030 0.000 1.050 63 G HN -0.024 nan 8.290 nan 0.000 0.532 64 T N 0.224 114.855 114.554 0.129 0.000 2.991 64 T HA 0.479 4.443 4.350 -0.643 0.000 0.303 64 T C -0.597 174.233 174.700 0.216 0.000 1.015 64 T CA -0.105 62.101 62.100 0.177 0.000 1.007 64 T CB 1.364 70.337 68.868 0.175 0.000 1.034 64 T HN 0.363 nan 8.240 nan 0.000 0.446 65 I N 3.661 124.425 120.570 0.323 0.000 2.377 65 I HA 0.572 4.355 4.170 -0.643 0.000 0.293 65 I C -0.655 175.589 176.117 0.210 0.000 0.987 65 I CA -0.804 60.602 61.300 0.176 0.000 1.185 65 I CB 1.325 39.368 38.000 0.072 0.000 1.341 65 I HN 0.484 nan 8.210 nan 0.000 0.455 69 T N -2.890 111.550 114.554 -0.190 0.000 3.584 69 T HA 0.296 4.260 4.350 -0.643 0.000 0.259 69 T C 0.161 174.829 174.700 -0.053 0.000 1.009 69 T CA -0.510 61.568 62.100 -0.036 0.000 1.103 69 T CB 0.040 68.951 68.868 0.071 0.000 1.099 69 T HN 0.403 nan 8.240 nan 0.000 0.539 70 Q N 1.721 121.445 119.800 -0.127 0.000 2.395 70 Q HA 0.387 4.341 4.340 -0.643 0.000 0.271 70 Q C 0.176 176.172 176.000 -0.008 0.000 1.026 70 Q CA 0.004 55.748 55.803 -0.099 0.000 0.900 70 Q CB 0.528 29.184 28.738 -0.136 0.000 1.266 70 Q HN 0.678 nan 8.270 nan 0.000 0.430 71 S N -1.352 114.361 115.700 0.023 0.000 2.359 71 S HA 0.137 4.221 4.470 -0.643 0.000 0.148 71 S C 0.371 175.014 174.600 0.070 0.000 1.610 71 S CA -0.371 57.874 58.200 0.074 0.000 1.274 71 S CB 0.462 63.767 63.200 0.175 0.000 1.380 71 S HN 0.608 nan 8.310 nan 0.000 0.380 72 S N 0.229 115.943 115.700 0.025 0.000 2.507 72 S HA -0.093 3.991 4.470 -0.643 0.000 0.235 72 S C 0.932 175.545 174.600 0.021 0.000 0.988 72 S CA 0.707 58.925 58.200 0.030 0.000 0.944 72 S CB -0.448 62.735 63.200 -0.028 0.000 0.762 72 S HN 0.512 nan 8.310 nan 0.000 0.526 73 D N 1.510 121.909 120.400 -0.003 0.000 2.265 73 D HA -0.005 4.249 4.640 -0.643 0.000 0.208 73 D C 1.164 177.598 176.300 0.223 0.000 0.977 73 D CA 0.643 54.639 54.000 -0.007 0.000 0.871 73 D CB -0.237 40.574 40.800 0.018 0.000 0.925 73 D HN 0.361 nan 8.370 nan 0.000 0.485 74 L N 0.202 121.579 121.223 0.256 0.000 2.592 74 L HA 0.104 4.058 4.340 -0.643 0.000 0.227 74 L C 1.012 178.135 176.870 0.422 0.000 1.127 74 L CA 0.084 55.126 54.840 0.336 0.000 0.884 74 L CB -0.345 41.867 42.059 0.254 0.000 1.065 74 L HN -0.121 nan 8.230 nan 0.000 0.457 75 S N -1.866 114.116 115.700 0.469 0.000 2.624 75 S HA 0.101 4.185 4.470 -0.643 0.000 0.263 75 S C 0.204 175.137 174.600 0.556 0.000 1.287 75 S CA -0.814 57.667 58.200 0.468 0.000 0.990 75 S CB 0.788 64.250 63.200 0.437 0.000 0.950 75 S HN 0.183 nan 8.310 nan 0.000 0.561 76 D N 1.746 122.395 120.400 0.415 0.000 2.434 76 D HA 0.110 4.364 4.640 -0.643 0.000 0.252 76 D C -1.268 174.704 176.300 -0.547 0.000 1.185 76 D CA -1.669 52.416 54.000 0.143 0.000 0.886 76 D CB 1.073 41.974 40.800 0.168 0.000 1.148 76 D HN 0.283 nan 8.370 nan 0.000 0.483 77 P HA -0.139 nan 4.420 nan 0.000 0.230 77 P C 1.071 177.255 177.300 -1.859 0.000 1.158 77 P CA 0.810 62.596 63.100 -2.190 0.000 0.769 77 P CB -0.043 30.505 31.700 -1.920 0.000 0.807 78 K N -0.715 118.651 120.400 -1.722 0.000 2.281 78 K HA -0.171 3.763 4.320 -0.643 0.000 0.203 78 K C 1.391 177.416 176.600 -0.958 0.000 1.046 78 K CA 1.221 56.403 56.287 -1.842 0.000 0.938 78 K CB -0.827 30.946 32.500 -1.212 0.000 0.737 78 K HN 0.230 nan 8.250 nan 0.000 0.458 79 H N -0.951 117.827 119.070 -0.487 0.000 2.551 79 H HA 0.102 4.271 4.556 -0.645 0.000 0.271 79 H C -0.188 175.180 175.328 0.067 0.000 0.984 79 H CA -0.244 55.718 56.048 -0.143 0.000 1.164 79 H CB 0.039 29.770 29.762 -0.051 0.000 1.437 79 H HN 0.176 nan 8.280 nan 0.000 0.550 80 W N 2.129 123.393 121.300 -0.061 0.000 2.218 80 W HA 0.232 4.504 4.660 -0.647 0.000 0.326 80 W C 1.047 177.577 176.519 0.018 0.000 1.276 80 W CA -0.477 56.863 57.345 -0.009 0.000 1.210 80 W CB 0.569 30.020 29.460 -0.015 0.000 1.143 80 W HN 0.016 nan 8.180 nan 0.000 0.563 81 S N 0.650 116.494 115.700 0.241 0.000 2.904 81 S HA 0.212 4.295 4.470 -0.643 0.000 0.260 81 S C 0.241 174.891 174.600 0.083 0.000 1.000 81 S CA -0.614 57.673 58.200 0.146 0.000 1.274 81 S CB 0.208 63.475 63.200 0.111 0.000 1.196 81 S HN 0.498 nan 8.310 nan 0.000 0.678 82 R N 2.310 122.838 120.500 0.046 0.000 2.687 82 R HA 0.419 4.373 4.340 -0.643 0.000 0.264 82 R C -3.001 173.275 176.300 -0.039 0.000 1.715 82 R CA -0.860 55.244 56.100 0.006 0.000 1.633 82 R CB 0.778 31.075 30.300 -0.007 0.000 1.353 82 R HN 0.328 nan 8.270 nan 0.000 0.653 83 P HA 0.613 nan 4.420 nan 0.000 0.288 83 P C -3.011 174.380 177.300 0.153 0.000 1.297 83 P CA -1.895 61.239 63.100 0.056 0.000 0.864 83 P CB 1.485 33.217 31.700 0.052 0.000 1.237 84 P HA 0.267 nan 4.420 nan 0.000 0.278 84 P C -0.781 176.655 177.300 0.227 0.000 1.266 84 P CA -0.376 62.882 63.100 0.263 0.000 0.807 84 P CB 0.959 32.768 31.700 0.181 0.000 1.094 85 V N -4.395 115.676 119.914 0.261 0.000 3.040 85 V HA 0.606 4.340 4.120 -0.643 0.000 0.312 85 V C -2.856 173.167 176.094 -0.118 0.000 1.115 85 V CA -3.102 59.196 62.300 -0.004 0.000 0.998 85 V CB 0.880 32.855 31.823 0.253 0.000 1.042 85 V HN 0.283 nan 8.190 nan 0.000 0.433 86 P HA 0.103 nan 4.420 nan 0.000 0.266 86 P C 0.633 177.602 177.300 -0.553 0.000 1.193 86 P CA 0.334 63.084 63.100 -0.583 0.000 0.770 86 P CB 0.550 31.746 31.700 -0.841 0.000 0.836 87 E N 1.999 121.731 120.200 -0.779 0.000 2.204 87 E HA -0.207 3.757 4.350 -0.643 0.000 0.194 87 E C 1.519 177.644 176.600 -0.791 0.000 0.989 87 E CA 0.712 56.211 56.400 -1.503 0.000 0.824 87 E CB 0.084 29.029 29.700 -1.258 0.000 0.756 87 E HN 0.471 nan 8.360 nan 0.000 0.477 88 E N -0.043 119.949 120.200 -0.346 0.000 2.204 88 E HA -0.210 3.754 4.350 -0.643 0.000 0.195 88 E C 1.326 178.021 176.600 0.159 0.000 0.990 88 E CA 0.743 57.103 56.400 -0.066 0.000 0.821 88 E CB -0.586 29.132 29.700 0.031 0.000 0.750 88 E HN 0.422 nan 8.360 nan 0.000 0.477 89 W N 0.519 121.754 121.300 -0.108 0.000 2.425 89 W HA -0.001 4.272 4.660 -0.644 0.000 0.277 89 W C 1.843 178.416 176.519 0.091 0.000 1.231 89 W CA -0.254 57.104 57.345 0.022 0.000 1.248 89 W CB -1.037 28.485 29.460 0.103 0.000 1.117 89 W HN 0.147 nan 8.180 nan 0.000 0.568 90 W N 0.376 121.695 121.300 0.031 0.000 2.335 90 W HA -0.215 4.061 4.660 -0.641 0.000 0.311 90 W C 2.392 178.782 176.519 -0.214 0.000 1.213 90 W CA 1.474 58.726 57.345 -0.155 0.000 1.274 90 W CB -1.789 27.548 29.460 -0.206 0.000 1.148 90 W HN 0.015 nan 8.180 nan 0.000 0.498 91 Q N -0.013 119.829 119.800 0.071 0.000 2.245 91 Q HA -0.016 3.938 4.340 -0.643 0.000 0.201 91 Q C 2.015 177.954 176.000 -0.102 0.000 0.955 91 Q CA 1.252 57.010 55.803 -0.075 0.000 0.870 91 Q CB -0.536 28.167 28.738 -0.060 0.000 0.945 91 Q HN 0.321 nan 8.270 nan 0.000 0.461 92 I N -0.428 120.115 120.570 -0.044 0.000 2.252 92 I HA -0.263 3.521 4.170 -0.643 0.000 0.245 92 I C 1.854 177.923 176.117 -0.081 0.000 1.102 92 I CA 0.903 62.166 61.300 -0.063 0.000 1.385 92 I CB -0.180 37.781 38.000 -0.065 0.000 1.064 92 I HN 0.235 nan 8.210 nan 0.000 0.414 93 I N 0.451 120.982 120.570 -0.064 0.000 2.118 93 I HA -0.349 3.435 4.170 -0.643 0.000 0.241 93 I C 2.698 178.700 176.117 -0.191 0.000 1.070 93 I CA 1.600 62.856 61.300 -0.072 0.000 1.327 93 I CB -0.389 37.582 38.000 -0.049 0.000 1.034 93 I HN 0.134 nan 8.210 nan 0.000 0.405 94 R N 0.378 120.608 120.500 -0.451 0.000 2.105 94 R HA -0.193 3.761 4.340 -0.643 0.000 0.239 94 R C 1.677 177.744 176.300 -0.389 0.000 1.135 94 R CA 1.669 57.233 56.100 -0.895 0.000 0.967 94 R CB -0.402 29.162 30.300 -1.227 0.000 0.861 94 R HN 0.400 nan 8.270 nan 0.000 0.442 95 D N -0.686 119.586 120.400 -0.214 0.000 2.289 95 D HA -0.024 4.229 4.640 -0.643 0.000 0.207 95 D C 1.082 177.380 176.300 -0.003 0.000 0.966 95 D CA 0.864 54.817 54.000 -0.078 0.000 0.868 95 D CB 0.063 40.820 40.800 -0.071 0.000 0.943 95 D HN 0.216 nan 8.370 nan 0.000 0.514 96 N N -0.423 118.276 118.700 -0.001 0.000 2.297 96 N HA 0.007 4.361 4.740 -0.643 0.000 0.208 96 N C 0.190 175.745 175.510 0.075 0.000 1.176 96 N CA -0.044 53.023 53.050 0.029 0.000 0.882 96 N CB 1.821 40.307 38.487 -0.003 0.000 1.134 96 N HN -0.031 nan 8.380 nan 0.000 0.489 97 V N 4.581 124.564 119.914 0.115 0.000 2.540 97 V HA 0.103 3.837 4.120 -0.643 0.000 0.297 97 V C -2.182 174.021 176.094 0.181 0.000 1.024 97 V CA -1.058 61.346 62.300 0.174 0.000 1.105 97 V CB 0.669 32.649 31.823 0.261 0.000 0.938 97 V HN 0.030 nan 8.190 nan 0.000 0.482 98 P HA 0.198 nan 4.420 nan 0.000 0.268 98 P C -0.479 176.908 177.300 0.145 0.000 1.205 98 P CA 0.035 63.207 63.100 0.119 0.000 0.771 98 P CB 0.461 32.211 31.700 0.082 0.000 0.858 99 A N 3.828 126.725 122.820 0.127 0.000 2.561 99 A HA 0.041 3.975 4.320 -0.643 0.000 0.234 99 A C 0.074 177.738 177.584 0.134 0.000 1.055 99 A CA -0.146 51.972 52.037 0.135 0.000 0.756 99 A CB -0.748 18.311 19.000 0.097 0.000 0.986 99 A HN 0.550 nan 8.150 nan 0.000 0.505 100 F N 1.743 121.710 119.950 0.027 0.000 2.593 100 F HA 0.143 4.382 4.527 -0.481 0.000 0.393 100 F C 0.528 176.331 175.800 0.005 0.000 1.037 100 F CA 1.031 59.038 58.000 0.012 0.000 1.195 100 F CB 0.275 39.265 39.000 -0.016 0.000 1.034 100 F HN 0.620 nan 8.300 nan 0.000 0.552 101 E N 8.393 128.167 120.200 -0.710 0.000 2.241 101 E HA 0.173 4.137 4.350 -0.643 0.000 0.263 101 E C -2.116 173.982 176.600 -0.837 0.000 0.882 101 E CA -1.836 54.223 56.400 -0.570 0.000 0.769 101 E CB 1.755 31.320 29.700 -0.224 0.000 1.185 101 E HN 0.354 nan 8.360 nan 0.000 0.415 102 P HA -0.164 nan 4.420 nan 0.000 0.221 102 P C 0.760 177.793 177.300 -0.444 0.000 1.150 102 P CA 1.149 63.863 63.100 -0.644 0.000 0.800 102 P CB 0.293 31.796 31.700 -0.328 0.000 0.787 103 H N -1.281 117.679 119.070 -0.183 0.000 2.529 103 H HA 0.187 4.655 4.556 -0.147 0.000 0.277 103 H C 1.961 177.222 175.328 -0.111 0.000 0.999 103 H CA 0.777 56.759 56.048 -0.110 0.000 1.256 103 H CB 0.285 30.001 29.762 -0.078 0.000 1.402 103 H HN 0.249 nan 8.280 nan 0.000 0.566 104 I N -0.198 120.325 120.570 -0.079 0.000 3.673 104 I HA -0.022 3.762 4.170 -0.643 0.000 0.281 104 I C 0.405 176.473 176.117 -0.080 0.000 1.182 104 I CA 0.216 61.479 61.300 -0.062 0.000 1.391 104 I CB 0.333 38.295 38.000 -0.063 0.000 1.383 104 I HN -0.140 nan 8.210 nan 0.000 0.456 105 T N 4.943 119.397 114.554 -0.167 0.000 2.792 105 T HA 0.096 4.060 4.350 -0.643 0.000 0.286 105 T C -2.286 172.418 174.700 0.008 0.000 0.970 105 T CA -0.535 61.520 62.100 -0.075 0.000 1.187 105 T CB 0.046 68.852 68.868 -0.103 0.000 0.915 105 T HN -0.037 nan 8.240 nan 0.000 0.529 106 P HA 0.215 nan 4.420 nan 0.000 0.274 106 P C 0.368 177.706 177.300 0.064 0.000 1.231 106 P CA -0.566 62.559 63.100 0.043 0.000 0.790 106 P CB 0.372 32.092 31.700 0.033 0.000 0.951 107 T N -0.181 114.406 114.554 0.056 0.000 2.849 107 T HA 0.353 4.317 4.350 -0.643 0.000 0.284 107 T C -0.031 174.686 174.700 0.027 0.000 1.004 107 T CA -0.723 61.406 62.100 0.049 0.000 1.021 107 T CB 0.835 69.728 68.868 0.041 0.000 1.013 107 T HN 0.299 nan 8.240 nan 0.000 0.527 108 R N 0.920 121.426 120.500 0.011 0.000 2.513 108 R HA 0.549 4.503 4.340 -0.643 0.000 0.301 108 R C -0.165 176.126 176.300 -0.016 0.000 0.968 108 R CA 0.331 56.425 56.100 -0.009 0.000 0.872 108 R CB 1.041 31.322 30.300 -0.031 0.000 1.177 108 R HN 1.340 nan 8.270 nan 0.000 0.444 112 K N -0.292 120.114 120.400 0.009 0.000 2.211 112 K HA -0.023 3.911 4.320 -0.643 0.000 0.203 112 K C 2.446 179.057 176.600 0.018 0.000 1.050 112 K CA 1.175 57.470 56.287 0.013 0.000 0.945 112 K CB -0.081 32.420 32.500 0.002 0.000 0.732 112 K HN 0.258 nan 8.250 nan 0.000 0.451 113 V N 0.688 120.603 119.914 0.001 0.000 2.358 113 V HA -0.210 3.524 4.120 -0.643 0.000 0.246 113 V C 2.182 178.301 176.094 0.041 0.000 1.047 113 V CA 1.409 63.705 62.300 -0.006 0.000 1.035 113 V CB -0.229 31.558 31.823 -0.059 0.000 0.658 113 V HN 0.067 nan 8.190 nan 0.000 0.452 114 V N -0.422 119.519 119.914 0.045 0.000 2.358 114 V HA -0.170 3.564 4.120 -0.643 0.000 0.246 114 V C 2.597 178.776 176.094 0.143 0.000 1.047 114 V CA 1.612 63.978 62.300 0.111 0.000 1.035 114 V CB -0.615 31.250 31.823 0.070 0.000 0.658 114 V HN 0.517 nan 8.190 nan 0.000 0.452 115 E N -0.575 119.679 120.200 0.089 0.000 2.118 115 E HA -0.265 3.699 4.350 -0.643 0.000 0.195 115 E C 2.286 178.945 176.600 0.098 0.000 0.992 115 E CA 1.748 58.195 56.400 0.079 0.000 0.804 115 E CB -0.748 28.982 29.700 0.049 0.000 0.741 115 E HN 0.686 nan 8.360 nan 0.000 0.458 116 C N 0.185 119.556 119.300 0.118 0.000 2.476 116 C HA -0.099 3.975 4.460 -0.643 0.000 0.278 116 C C 2.603 177.759 174.990 0.276 0.000 1.274 116 C CA 0.477 59.591 59.018 0.162 0.000 1.713 116 C CB -1.370 26.458 27.740 0.146 0.000 2.039 116 C HN 0.416 nan 8.230 nan 0.000 0.484 117 F N 3.265 123.256 119.950 0.067 0.000 2.095 117 F HA -0.146 4.004 4.527 -0.628 0.000 0.298 117 F C 2.613 178.476 175.800 0.104 0.000 1.104 117 F CA 2.468 60.472 58.000 0.006 0.000 1.232 117 F CB -0.679 38.265 39.000 -0.092 0.000 0.987 117 F HN 0.373 nan 8.300 nan 0.000 0.475 118 R N -0.196 120.321 120.500 0.028 0.000 2.193 118 R HA -0.101 3.853 4.340 -0.643 0.000 0.229 118 R C 1.699 177.973 176.300 -0.044 0.000 1.110 118 R CA 1.681 57.731 56.100 -0.082 0.000 0.988 118 R CB -1.564 28.760 30.300 0.040 0.000 0.871 118 R HN 0.440 nan 8.270 nan 0.000 0.458 119 T N -3.003 111.565 114.554 0.024 0.000 3.100 119 T HA 0.034 3.998 4.350 -0.643 0.000 0.253 119 T C 0.424 175.129 174.700 0.008 0.000 1.118 119 T CA -0.322 61.788 62.100 0.018 0.000 1.058 119 T CB -0.316 68.552 68.868 0.000 0.000 0.953 119 T HN 0.234 nan 8.240 nan 0.000 0.515 120 Y N 2.876 123.102 120.300 -0.124 0.000 2.578 120 Y HA 0.151 4.310 4.550 -0.652 0.000 0.339 120 Y C -0.750 175.130 175.900 -0.033 0.000 1.231 120 Y CA -1.996 56.048 58.100 -0.093 0.000 1.461 120 Y CB 0.690 39.054 38.460 -0.160 0.000 1.323 120 Y HN 0.036 nan 8.280 nan 0.000 0.590 121 P HA -0.188 nan 4.420 nan 0.000 0.215 121 P C -0.232 177.145 177.300 0.129 0.000 1.157 121 P CA 1.809 64.962 63.100 0.087 0.000 0.868 121 P CB 0.193 31.932 31.700 0.066 0.000 0.788 122 N N -0.928 117.901 118.700 0.215 0.000 2.279 122 N HA 0.146 4.500 4.740 -0.643 0.000 0.226 122 N C -0.531 175.105 175.510 0.211 0.000 1.126 122 N CA -0.261 52.893 53.050 0.174 0.000 0.846 122 N CB 0.237 38.807 38.487 0.137 0.000 1.050 122 N HN -0.068 nan 8.380 nan 0.000 0.502 123 V N 1.838 121.861 119.914 0.182 0.000 2.530 123 V HA 0.232 3.966 4.120 -0.643 0.000 0.282 123 V C 0.365 176.478 176.094 0.032 0.000 1.048 123 V CA -0.685 61.641 62.300 0.044 0.000 0.997 123 V CB 0.992 32.654 31.823 -0.268 0.000 0.987 123 V HN 0.040 nan 8.190 nan 0.000 0.477 124 V N 3.461 123.403 119.914 0.047 0.000 2.715 124 V HA 0.748 4.482 4.120 -0.643 0.000 0.310 124 V C -0.389 175.738 176.094 0.055 0.000 1.054 124 V CA -1.036 61.292 62.300 0.046 0.000 0.928 124 V CB 1.759 33.615 31.823 0.055 0.000 1.007 124 V HN 0.878 nan 8.190 nan 0.000 0.437 125 R N 2.520 123.040 120.500 0.032 0.000 2.599 125 R HA 0.652 4.606 4.340 -0.643 0.000 0.295 125 R C 0.268 176.637 176.300 0.115 0.000 0.963 125 R CA -0.011 56.140 56.100 0.085 0.000 0.883 125 R CB 2.089 32.423 30.300 0.056 0.000 1.171 125 R HN 1.150 nan 8.270 nan 0.000 0.450 126 S N 2.092 117.893 115.700 0.168 0.000 2.608 126 S HA 0.047 4.131 4.470 -0.643 0.000 0.261 126 S C 0.161 174.866 174.600 0.175 0.000 1.314 126 S CA -0.627 57.665 58.200 0.154 0.000 0.992 126 S CB 0.807 64.109 63.200 0.171 0.000 0.935 126 S HN 0.690 nan 8.310 nan 0.000 0.564 127 N N 1.210 119.983 118.700 0.122 0.000 2.949 127 N HA 0.212 4.566 4.740 -0.643 0.000 0.243 127 N C -1.164 174.325 175.510 -0.035 0.000 1.113 127 N CA -0.231 52.882 53.050 0.105 0.000 0.980 127 N CB -0.345 38.186 38.487 0.073 0.000 1.256 127 N HN 0.745 nan 8.380 nan 0.000 0.508 128 H N 2.637 121.489 119.070 -0.363 0.000 2.947 128 H HA 0.296 4.462 4.556 -0.650 0.000 0.354 128 H C -2.361 172.355 175.328 -1.020 0.000 1.085 128 H CA -1.542 54.210 56.048 -0.494 0.000 1.253 128 H CB 2.694 32.288 29.762 -0.280 0.000 1.757 128 H HN 0.258 nan 8.280 nan 0.000 0.523 129 P HA 0.010 nan 4.420 nan 0.000 0.229 129 P C 0.901 177.999 177.300 -0.336 0.000 1.160 129 P CA 0.594 63.161 63.100 -0.888 0.000 0.777 129 P CB 1.004 32.465 31.700 -0.398 0.000 0.814 130 L N -2.526 118.715 121.223 0.029 0.000 2.694 130 L HA 0.376 4.330 4.340 -0.643 0.000 0.228 130 L C 1.847 178.730 176.870 0.022 0.000 1.048 130 L CA 0.819 55.731 54.840 0.121 0.000 0.887 130 L CB -0.359 41.852 42.059 0.254 0.000 1.265 130 L HN -0.079 nan 8.230 nan 0.000 0.492 131 G N 0.606 109.404 108.800 -0.003 0.000 4.144 131 G HA2 0.157 3.731 3.960 -0.643 0.000 0.297 131 G HA3 0.157 3.731 3.960 -0.643 0.000 0.297 131 G C 0.401 175.153 174.900 -0.245 0.000 1.090 131 G CA 0.077 45.008 45.100 -0.282 0.000 0.870 131 G HN 0.214 nan 8.290 nan 0.000 0.532 132 S N -0.251 115.356 115.700 -0.155 0.000 2.589 132 S HA 0.679 4.762 4.470 -0.643 0.000 0.265 132 S C -0.499 174.032 174.600 -0.114 0.000 1.342 132 S CA -0.126 58.066 58.200 -0.015 0.000 1.005 132 S CB 0.986 64.215 63.200 0.048 0.000 0.909 132 S HN 0.084 nan 8.310 nan 0.000 0.555 133 F N -0.509 119.473 119.950 0.052 0.000 2.588 133 F HA 0.718 4.853 4.527 -0.653 0.000 0.314 133 F C 0.352 176.222 175.800 0.116 0.000 1.069 133 F CA -0.906 57.143 58.000 0.082 0.000 0.931 133 F CB 2.175 41.214 39.000 0.065 0.000 1.260 133 F HN 0.906 nan 8.300 nan 0.000 0.465 134 A N 1.288 124.316 122.820 0.346 0.000 2.355 134 A HA 0.965 4.898 4.320 -0.643 0.000 0.324 134 A C -1.247 176.587 177.584 0.417 0.000 1.117 134 A CA -0.464 51.749 52.037 0.294 0.000 0.785 134 A CB 1.255 20.374 19.000 0.199 0.000 1.254 134 A HN 1.057 nan 8.150 nan 0.000 0.453 135 A N 0.318 123.327 122.820 0.314 0.000 2.539 135 A HA 0.777 4.711 4.320 -0.643 0.000 0.296 135 A C -1.533 176.276 177.584 0.375 0.000 1.073 135 A CA -0.347 51.921 52.037 0.385 0.000 0.700 135 A CB 0.969 20.116 19.000 0.245 0.000 1.296 135 A HN 1.683 nan 8.150 nan 0.000 0.405 136 W N 1.073 122.516 121.300 0.238 0.000 3.129 136 W HA 0.556 4.822 4.660 -0.656 0.000 0.333 136 W C 0.266 176.851 176.519 0.110 0.000 1.141 136 W CA 0.885 58.314 57.345 0.140 0.000 1.224 136 W CB 1.688 31.265 29.460 0.195 0.000 1.393 136 W HN 2.068 nan 8.180 nan 0.000 0.499 137 G N 3.266 111.736 108.800 -0.549 0.000 2.428 137 G HA2 -0.279 3.295 3.960 -0.643 0.000 0.202 137 G HA3 -0.279 3.295 3.960 -0.643 0.000 0.202 137 G C 0.557 175.257 174.900 -0.333 0.000 1.247 137 G CA -0.066 44.647 45.100 -0.644 0.000 1.020 137 G HN 0.974 nan 8.290 nan 0.000 0.529 138 R N -0.631 119.686 120.500 -0.304 0.000 2.094 138 R HA -0.127 3.827 4.340 -0.643 0.000 0.239 138 R C 1.628 177.711 176.300 -0.362 0.000 1.137 138 R CA 2.281 58.163 56.100 -0.363 0.000 0.943 138 R CB -0.379 29.644 30.300 -0.461 0.000 0.850 138 R HN 0.643 nan 8.270 nan 0.000 0.433 139 H N -0.681 118.364 119.070 -0.041 0.000 2.507 139 H HA 0.255 4.423 4.556 -0.646 0.000 0.294 139 H C 1.211 176.537 175.328 -0.003 0.000 1.064 139 H CA 0.424 56.461 56.048 -0.018 0.000 1.138 139 H CB 0.773 30.533 29.762 -0.004 0.000 1.515 139 H HN 0.394 nan 8.280 nan 0.000 0.547 140 A N 0.978 123.834 122.820 0.060 0.000 1.877 140 A HA -0.195 3.739 4.320 -0.643 0.000 0.216 140 A C 2.334 179.958 177.584 0.066 0.000 1.186 140 A CA 1.700 53.784 52.037 0.079 0.000 0.620 140 A CB -0.169 18.865 19.000 0.056 0.000 0.822 140 A HN 0.475 nan 8.150 nan 0.000 0.443 141 E N -0.115 120.108 120.200 0.039 0.000 2.031 141 E HA -0.268 3.696 4.350 -0.643 0.000 0.193 141 E C 2.068 178.694 176.600 0.043 0.000 0.994 141 E CA 1.417 57.838 56.400 0.036 0.000 0.800 141 E CB -0.279 29.433 29.700 0.018 0.000 0.752 141 E HN 0.752 nan 8.360 nan 0.000 0.447 142 E N 0.470 120.704 120.200 0.056 0.000 2.085 142 E HA -0.214 3.750 4.350 -0.643 0.000 0.194 142 E C 2.191 178.805 176.600 0.024 0.000 0.994 142 E CA 1.467 57.895 56.400 0.047 0.000 0.801 142 E CB -0.198 29.551 29.700 0.081 0.000 0.743 142 E HN 0.415 nan 8.360 nan 0.000 0.453 143 I N 1.039 121.629 120.570 0.034 0.000 2.315 143 I HA -0.195 3.589 4.170 -0.643 0.000 0.248 143 I C 2.487 178.594 176.117 -0.017 0.000 1.117 143 I CA 1.669 62.966 61.300 -0.005 0.000 1.404 143 I CB -0.216 37.791 38.000 0.012 0.000 1.071 143 I HN 0.314 nan 8.210 nan 0.000 0.419 144 T N -1.614 112.956 114.554 0.026 0.000 3.065 144 T HA 0.158 4.122 4.350 -0.643 0.000 0.252 144 T C 0.678 175.400 174.700 0.038 0.000 1.099 144 T CA -0.103 62.024 62.100 0.044 0.000 1.063 144 T CB -0.770 68.149 68.868 0.084 0.000 0.948 144 T HN 0.132 nan 8.240 nan 0.000 0.506 145 V N 0.100 120.029 119.914 0.025 0.000 2.834 145 V HA 0.439 4.173 4.120 -0.643 0.000 0.301 145 V C 0.226 176.328 176.094 0.013 0.000 1.066 145 V CA -1.008 61.306 62.300 0.024 0.000 1.052 145 V CB 0.179 32.014 31.823 0.020 0.000 1.021 145 V HN 0.442 nan 8.190 nan 0.000 0.480 146 N N 0.366 119.075 118.700 0.014 0.000 2.754 146 N HA -0.205 4.149 4.740 -0.643 0.000 0.248 146 N C 0.135 175.646 175.510 0.002 0.000 1.093 146 N CA 1.478 54.530 53.050 0.004 0.000 0.699 146 N CB -1.033 37.454 38.487 -0.000 0.000 1.016 146 N HN 1.090 nan 8.380 nan 0.000 0.552 147 Q N 0.426 120.233 119.800 0.013 0.000 2.313 147 Q HA 0.257 4.211 4.340 -0.643 0.000 0.266 147 Q C 0.096 176.109 176.000 0.022 0.000 0.989 147 Q CA 0.048 55.861 55.803 0.018 0.000 0.890 147 Q CB 0.677 29.445 28.738 0.049 0.000 1.200 147 Q HN 0.290 nan 8.270 nan 0.000 0.396 148 S N 3.018 118.729 115.700 0.017 0.000 2.576 148 S HA 0.034 4.118 4.470 -0.643 0.000 0.276 148 S C 0.893 175.518 174.600 0.042 0.000 1.339 148 S CA -0.652 57.554 58.200 0.011 0.000 1.039 148 S CB 0.665 63.872 63.200 0.012 0.000 0.902 148 S HN 0.716 nan 8.310 nan 0.000 0.516 149 L N 4.934 126.110 121.223 -0.078 0.000 1.988 149 L HA 0.117 4.070 4.340 -0.643 0.000 0.207 149 L C 1.525 178.318 176.870 -0.129 0.000 1.071 149 L CA 1.739 56.400 54.840 -0.298 0.000 0.744 149 L CB -0.935 40.774 42.059 -0.584 0.000 0.893 149 L HN 0.664 nan 8.230 nan 0.000 0.433 153 L N 2.412 123.631 121.223 -0.007 0.000 2.965 153 L HA 0.587 4.541 4.340 -0.643 0.000 0.254 153 L C 1.232 178.124 176.870 0.038 0.000 1.220 153 L CA 0.058 54.864 54.840 -0.058 0.000 1.023 153 L CB 0.439 42.261 42.059 -0.395 0.000 1.355 153 L HN 0.514 nan 8.230 nan 0.000 0.545 154 G N -0.586 108.250 108.800 0.059 0.000 3.019 154 G HA2 0.138 3.712 3.960 -0.643 0.000 0.152 154 G HA3 0.138 3.712 3.960 -0.643 0.000 0.152 154 G C 0.621 175.513 174.900 -0.013 0.000 1.320 154 G CA -0.127 44.998 45.100 0.042 0.000 1.013 154 G HN 0.021 nan 8.290 nan 0.000 0.593 155 E N 0.568 120.754 120.200 -0.022 0.000 2.347 155 E HA -0.027 3.937 4.350 -0.643 0.000 0.196 155 E C 1.256 177.832 176.600 -0.041 0.000 1.008 155 E CA 0.543 56.915 56.400 -0.047 0.000 0.852 155 E CB 0.252 29.924 29.700 -0.047 0.000 0.783 155 E HN 0.390 nan 8.360 nan 0.000 0.505 156 E N 0.806 120.990 120.200 -0.027 0.000 2.437 156 E HA 0.062 4.026 4.350 -0.643 0.000 0.195 156 E C 0.439 177.016 176.600 -0.039 0.000 1.029 156 E CA -0.072 56.312 56.400 -0.027 0.000 0.948 156 E CB 0.289 29.981 29.700 -0.012 0.000 1.082 156 E HN 0.091 nan 8.360 nan 0.000 0.456 157 S N -0.755 114.908 115.700 -0.063 0.000 2.739 157 S HA 0.468 4.552 4.470 -0.643 0.000 0.306 157 S C -2.090 172.396 174.600 -0.191 0.000 1.115 157 S CA -1.442 56.696 58.200 -0.104 0.000 0.985 157 S CB 2.363 65.507 63.200 -0.093 0.000 1.133 157 S HN -0.315 nan 8.310 nan 0.000 0.541 158 P HA -0.052 nan 4.420 nan 0.000 0.217 158 P C 1.388 178.428 177.300 -0.434 0.000 1.148 158 P CA 1.074 63.889 63.100 -0.476 0.000 0.828 158 P CB -0.146 31.031 31.700 -0.871 0.000 0.783 159 L N -1.090 119.877 121.223 -0.427 0.000 2.046 159 L HA -0.171 3.783 4.340 -0.643 0.000 0.208 159 L C 2.694 179.516 176.870 -0.079 0.000 1.077 159 L CA 1.408 56.130 54.840 -0.198 0.000 0.747 159 L CB -0.675 41.334 42.059 -0.082 0.000 0.896 159 L HN -0.075 nan 8.230 nan 0.000 0.432 160 R N 0.672 121.120 120.500 -0.087 0.000 2.092 160 R HA -0.108 3.846 4.340 -0.643 0.000 0.231 160 R C 2.155 178.456 176.300 0.001 0.000 1.119 160 R CA 1.284 57.357 56.100 -0.045 0.000 0.970 160 R CB -0.181 30.072 30.300 -0.079 0.000 0.864 160 R HN 0.106 nan 8.270 nan 0.000 0.440 161 K N 0.522 120.890 120.400 -0.054 0.000 2.057 161 K HA -0.066 3.868 4.320 -0.643 0.000 0.207 161 K C 2.151 178.723 176.600 -0.047 0.000 1.049 161 K CA 1.555 57.810 56.287 -0.054 0.000 0.931 161 K CB -0.388 32.065 32.500 -0.079 0.000 0.714 161 K HN 0.311 nan 8.250 nan 0.000 0.440 162 I N 0.051 120.593 120.570 -0.048 0.000 2.226 162 I HA -0.304 3.480 4.170 -0.643 0.000 0.245 162 I C 2.447 178.559 176.117 -0.008 0.000 1.100 162 I CA 1.181 62.461 61.300 -0.033 0.000 1.374 162 I CB -0.357 37.624 38.000 -0.031 0.000 1.057 162 I HN 0.044 nan 8.210 nan 0.000 0.413 163 Y N 1.908 122.156 120.300 -0.086 0.000 2.128 163 Y HA -0.343 3.820 4.550 -0.645 0.000 0.284 163 Y C 2.200 178.054 175.900 -0.076 0.000 1.154 163 Y CA 1.949 60.003 58.100 -0.077 0.000 1.149 163 Y CB -0.162 38.260 38.460 -0.064 0.000 0.976 163 Y HN 0.197 nan 8.280 nan 0.000 0.505 164 D N 0.073 120.552 120.400 0.132 0.000 2.219 164 D HA -0.127 4.127 4.640 -0.643 0.000 0.205 164 D C 1.815 178.076 176.300 -0.066 0.000 0.970 164 D CA 1.196 55.227 54.000 0.051 0.000 0.851 164 D CB -0.243 40.576 40.800 0.033 0.000 0.943 164 D HN 0.404 nan 8.370 nan 0.000 0.488 165 L N 0.269 121.430 121.223 -0.104 0.000 2.599 165 L HA -0.020 3.934 4.340 -0.643 0.000 0.230 165 L C 0.196 176.996 176.870 -0.117 0.000 1.141 165 L CA -0.014 54.743 54.840 -0.139 0.000 0.877 165 L CB -0.119 41.828 42.059 -0.187 0.000 1.009 165 L HN -0.077 nan 8.230 nan 0.000 0.447 166 D N 0.742 121.038 120.400 -0.173 0.000 2.708 166 D HA -0.144 4.110 4.640 -0.643 0.000 0.236 166 D C 0.731 176.904 176.300 -0.212 0.000 1.146 166 D CA 0.774 54.633 54.000 -0.235 0.000 0.662 166 D CB -0.662 40.030 40.800 -0.181 0.000 1.059 166 D HN 0.405 nan 8.370 nan 0.000 0.428 167 G N -0.810 107.897 108.800 -0.154 0.000 2.588 167 G HA2 0.453 4.027 3.960 -0.643 0.000 0.278 167 G HA3 0.453 4.027 3.960 -0.643 0.000 0.278 167 G C -0.363 174.413 174.900 -0.206 0.000 1.307 167 G CA -0.459 44.611 45.100 -0.050 0.000 1.016 167 G HN 0.232 nan 8.290 nan 0.000 0.503 168 Y N -1.814 118.476 120.300 -0.016 0.000 2.562 168 Y HA 0.611 4.774 4.550 -0.645 0.000 0.343 168 Y C 0.238 176.138 175.900 -0.000 0.000 1.025 168 Y CA -0.623 57.473 58.100 -0.007 0.000 1.082 168 Y CB 2.399 40.855 38.460 -0.007 0.000 1.264 168 Y HN 0.223 nan 8.280 nan 0.000 0.478 169 I N 2.993 123.664 120.570 0.168 0.000 2.466 169 I HA 0.302 4.086 4.170 -0.643 0.000 0.289 169 I C -1.529 174.648 176.117 0.100 0.000 1.026 169 I CA -0.803 60.566 61.300 0.115 0.000 1.078 169 I CB 1.868 39.920 38.000 0.087 0.000 1.249 169 I HN 0.261 nan 8.210 nan 0.000 0.429 170 L N 8.114 129.373 121.223 0.059 0.000 2.325 170 L HA 0.595 4.549 4.340 -0.643 0.000 0.281 170 L C -1.327 175.558 176.870 0.025 0.000 1.004 170 L CA -0.210 54.641 54.840 0.018 0.000 0.823 170 L CB 1.206 43.249 42.059 -0.027 0.000 1.236 170 L HN 0.430 nan 8.230 nan 0.000 0.415 171 L N 6.726 127.948 121.223 -0.000 0.000 2.287 171 L HA 0.515 4.469 4.340 -0.643 0.000 0.287 171 L C -0.536 176.319 176.870 -0.025 0.000 1.022 171 L CA -0.444 54.388 54.840 -0.013 0.000 0.814 171 L CB 1.543 43.539 42.059 -0.105 0.000 1.217 171 L HN 0.566 nan 8.230 nan 0.000 0.420 172 I N 3.291 123.850 120.570 -0.018 0.000 2.428 172 I HA 0.277 4.061 4.170 -0.643 0.000 0.279 172 I C 0.996 177.101 176.117 -0.020 0.000 1.040 172 I CA -0.164 61.120 61.300 -0.028 0.000 1.171 172 I CB 1.314 39.289 38.000 -0.042 0.000 1.312 172 I HN 0.945 nan 8.210 nan 0.000 0.470 173 G N 4.610 113.399 108.800 -0.018 0.000 2.168 173 G HA2 -0.214 3.360 3.960 -0.643 0.000 0.257 173 G HA3 -0.214 3.360 3.960 -0.643 0.000 0.257 173 G C 0.061 174.956 174.900 -0.009 0.000 0.997 173 G CA 0.462 45.556 45.100 -0.011 0.000 0.708 173 G HN 0.667 nan 8.290 nan 0.000 0.520 174 V N -3.133 116.771 119.914 -0.017 0.000 3.126 174 V HA 1.067 4.801 4.120 -0.643 0.000 0.314 174 V C 0.689 176.758 176.094 -0.042 0.000 1.138 174 V CA -0.009 62.279 62.300 -0.020 0.000 1.034 174 V CB 1.766 33.579 31.823 -0.015 0.000 1.075 174 V HN 1.211 nan 8.190 nan 0.000 0.442 175 G N -0.906 107.877 108.800 -0.029 0.000 2.938 175 G HA2 0.467 4.041 3.960 -0.643 0.000 0.258 175 G HA3 0.467 4.041 3.960 -0.643 0.000 0.258 175 G C -0.434 174.434 174.900 -0.053 0.000 1.356 175 G CA -0.505 44.589 45.100 -0.010 0.000 1.052 175 G HN 0.771 nan 8.290 nan 0.000 0.550 176 Y N 0.294 120.591 120.300 -0.004 0.000 2.509 176 Y HA -0.057 4.107 4.550 -0.642 0.000 0.293 176 Y C 2.622 178.573 175.900 0.086 0.000 1.133 176 Y CA 1.267 59.368 58.100 0.001 0.000 1.283 176 Y CB 0.298 38.748 38.460 -0.016 0.000 1.001 176 Y HN 0.501 nan 8.280 nan 0.000 0.555 177 D N -1.534 118.969 120.400 0.172 0.000 2.310 177 D HA -0.114 4.140 4.640 -0.643 0.000 0.212 177 D C 1.469 177.792 176.300 0.039 0.000 0.965 177 D CA 1.021 55.076 54.000 0.092 0.000 0.879 177 D CB -0.404 40.401 40.800 0.009 0.000 0.921 177 D HN 0.156 nan 8.370 nan 0.000 0.510 178 S N -0.210 115.473 115.700 -0.028 0.000 2.556 178 S HA -0.013 4.071 4.470 -0.643 0.000 0.216 178 S C 0.716 175.081 174.600 -0.392 0.000 0.970 178 S CA -0.511 57.611 58.200 -0.130 0.000 0.912 178 S CB -0.211 62.921 63.200 -0.113 0.000 0.790 178 S HN 0.180 nan 8.310 nan 0.000 0.504 179 N N 2.726 121.255 118.700 -0.284 0.000 2.739 179 N HA 0.100 4.454 4.740 -0.643 0.000 0.266 179 N C 0.759 176.145 175.510 -0.206 0.000 1.168 179 N CA 0.168 52.975 53.050 -0.406 0.000 1.055 179 N CB 0.133 38.458 38.487 -0.269 0.000 1.393 179 N HN 0.102 nan 8.380 nan 0.000 0.514 180 T N -0.142 114.315 114.554 -0.162 0.000 2.721 180 T HA -0.164 3.800 4.350 -0.643 0.000 0.268 180 T C 1.821 176.617 174.700 0.159 0.000 1.038 180 T CA 1.494 63.706 62.100 0.187 0.000 1.145 180 T CB -0.049 69.031 68.868 0.353 0.000 0.858 180 T HN 0.385 nan 8.240 nan 0.000 0.459 181 S N 0.789 116.542 115.700 0.088 0.000 2.402 181 S HA -0.104 3.980 4.470 -0.643 0.000 0.233 181 S C 2.199 176.750 174.600 -0.081 0.000 1.030 181 S CA 0.848 59.074 58.200 0.043 0.000 1.003 181 S CB -0.508 62.715 63.200 0.038 0.000 0.813 181 S HN 0.398 nan 8.310 nan 0.000 0.477 182 V N 1.596 121.330 119.914 -0.299 0.000 2.759 182 V HA -0.150 3.583 4.120 -0.643 0.000 0.256 182 V C 2.036 177.897 176.094 -0.388 0.000 1.080 182 V CA 1.296 63.250 62.300 -0.577 0.000 1.101 182 V CB -0.891 30.151 31.823 -1.302 0.000 0.698 182 V HN 0.566 nan 8.190 nan 0.000 0.477 183 H N -0.467 118.610 119.070 0.010 0.000 2.422 183 H HA -0.154 4.016 4.556 -0.642 0.000 0.298 183 H C 2.233 177.627 175.328 0.109 0.000 1.098 183 H CA 1.847 58.001 56.048 0.176 0.000 1.315 183 H CB -0.146 29.613 29.762 -0.004 0.000 1.382 183 H HN 0.363 nan 8.280 nan 0.000 0.523 184 L N 0.814 122.116 121.223 0.132 0.000 2.083 184 L HA -0.133 3.821 4.340 -0.643 0.000 0.209 184 L C 2.328 179.228 176.870 0.050 0.000 1.083 184 L CA 1.258 56.138 54.840 0.067 0.000 0.752 184 L CB -0.614 41.447 42.059 0.003 0.000 0.899 184 L HN 0.013 nan 8.230 nan 0.000 0.433 185 S N -0.441 115.291 115.700 0.053 0.000 2.359 185 S HA -0.225 3.859 4.470 -0.643 0.000 0.224 185 S C 1.777 176.464 174.600 0.144 0.000 1.035 185 S CA 1.585 59.856 58.200 0.119 0.000 1.018 185 S CB -0.331 62.960 63.200 0.153 0.000 0.876 185 S HN 0.558 nan 8.310 nan 0.000 0.448 186 E N 0.475 120.729 120.200 0.090 0.000 2.058 186 E HA -0.140 3.824 4.350 -0.643 0.000 0.194 186 E C 2.163 178.730 176.600 -0.056 0.000 0.997 186 E CA 1.381 57.685 56.400 -0.160 0.000 0.801 186 E CB -0.304 29.434 29.700 0.063 0.000 0.746 186 E HN 0.264 nan 8.360 nan 0.000 0.450 187 V N 1.250 121.210 119.914 0.077 0.000 2.255 187 V HA -0.297 3.437 4.120 -0.643 0.000 0.247 187 V C 2.247 178.343 176.094 0.003 0.000 1.051 187 V CA 1.983 64.316 62.300 0.054 0.000 1.018 187 V CB -0.501 31.386 31.823 0.107 0.000 0.641 187 V HN 0.228 nan 8.190 nan 0.000 0.445 188 R N 0.673 121.175 120.500 0.003 0.000 2.148 188 R HA -0.086 3.868 4.340 -0.643 0.000 0.227 188 R C 2.241 178.541 176.300 0.000 0.000 1.103 188 R CA 1.557 57.650 56.100 -0.012 0.000 0.983 188 R CB -0.357 29.924 30.300 -0.031 0.000 0.874 188 R HN 0.697 nan 8.270 nan 0.000 0.451 189 S N -1.010 114.697 115.700 0.012 0.000 2.556 189 S HA 0.140 4.224 4.470 -0.643 0.000 0.216 189 S C 1.224 175.810 174.600 -0.024 0.000 0.970 189 S CA 0.188 58.404 58.200 0.027 0.000 0.912 189 S CB 0.858 64.135 63.200 0.128 0.000 0.790 189 S HN 0.417 nan 8.310 nan 0.000 0.504 190 G N 1.249 110.015 108.800 -0.056 0.000 2.305 190 G HA2 -0.208 3.366 3.960 -0.643 0.000 0.287 190 G HA3 -0.208 3.366 3.960 -0.643 0.000 0.287 190 G C 0.862 175.695 174.900 -0.111 0.000 1.036 190 G CA 0.221 45.277 45.100 -0.073 0.000 0.887 190 G HN 1.130 nan 8.290 nan 0.000 0.505 191 A N -1.756 120.939 122.820 -0.208 0.000 2.015 191 A HA 0.350 4.284 4.320 -0.643 0.000 0.219 191 A C 1.499 178.968 177.584 -0.192 0.000 1.163 191 A CA 1.677 53.536 52.037 -0.296 0.000 0.646 191 A CB 0.079 18.557 19.000 -0.869 0.000 0.806 191 A HN 1.075 nan 8.150 nan 0.000 0.448 192 C N -0.365 118.830 119.300 -0.174 0.000 2.889 192 C HA 0.531 4.605 4.460 -0.643 0.000 0.307 192 C C -0.145 174.764 174.990 -0.134 0.000 1.251 192 C CA -1.247 57.687 59.018 -0.141 0.000 1.593 192 C CB 1.614 29.254 27.740 -0.166 0.000 2.104 192 C HN 0.526 nan 8.230 nan 0.000 0.476 193 E N 0.985 121.117 120.200 -0.114 0.000 2.392 193 E HA 0.284 4.248 4.350 -0.643 0.000 0.259 193 E C -0.836 175.681 176.600 -0.139 0.000 1.108 193 E CA -0.036 56.302 56.400 -0.103 0.000 0.916 193 E CB 0.599 30.255 29.700 -0.074 0.000 0.989 193 E HN 0.471 nan 8.360 nan 0.000 0.432 194 L N 2.885 124.040 121.223 -0.112 0.000 2.305 194 L HA 0.422 4.376 4.340 -0.643 0.000 0.281 194 L C 0.444 177.252 176.870 -0.104 0.000 1.085 194 L CA -0.427 54.342 54.840 -0.119 0.000 0.813 194 L CB 0.159 42.170 42.059 -0.079 0.000 1.157 194 L HN 0.402 nan 8.230 nan 0.000 0.436 195 I N -0.427 120.065 120.570 -0.130 0.000 2.892 195 I HA 0.509 4.293 4.170 -0.643 0.000 0.306 195 I C -0.793 175.268 176.117 -0.094 0.000 1.078 195 I CA -1.184 60.054 61.300 -0.104 0.000 1.032 195 I CB 2.020 39.913 38.000 -0.177 0.000 1.229 195 I HN 0.438 nan 8.210 nan 0.000 0.435 196 K N 3.610 123.993 120.400 -0.027 0.000 2.276 196 K HA 0.537 4.471 4.320 -0.643 0.000 0.285 196 K C -0.410 176.164 176.600 -0.043 0.000 1.062 196 K CA -0.557 55.700 56.287 -0.050 0.000 0.918 196 K CB 1.570 34.067 32.500 -0.006 0.000 1.055 196 K HN 0.572 nan 8.250 nan 0.000 0.477 197 V N -0.810 118.936 119.914 -0.280 0.000 3.181 197 V HA 0.943 4.677 4.120 -0.643 0.000 0.314 197 V C 0.073 175.852 176.094 -0.525 0.000 1.173 197 V CA -0.826 61.264 62.300 -0.350 0.000 1.052 197 V CB 1.845 33.355 31.823 -0.522 0.000 1.123 197 V HN 0.780 nan 8.190 nan 0.000 0.454 198 G N -1.094 107.475 108.800 -0.384 0.000 2.692 198 G HA2 0.980 4.554 3.960 -0.643 0.000 0.291 198 G HA3 0.980 4.554 3.960 -0.643 0.000 0.291 198 G C -1.093 173.382 174.900 -0.708 0.000 1.423 198 G CA -0.306 44.488 45.100 -0.510 0.000 0.843 198 G HN 1.945 nan 8.290 nan 0.000 0.486 199 A N 0.517 122.586 122.820 -1.251 0.000 2.599 199 A HA 0.884 4.818 4.320 -0.643 0.000 0.294 199 A C -3.303 173.841 177.584 -0.734 0.000 1.055 199 A CA -1.099 50.444 52.037 -0.824 0.000 0.683 199 A CB 2.239 21.159 19.000 -0.133 0.000 1.278 199 A HN 0.597 nan 8.150 nan 0.000 0.412 200 P HA 0.623 nan 4.420 nan 0.000 0.297 200 P C -0.732 176.591 177.300 0.038 0.000 1.319 200 P CA -0.061 63.066 63.100 0.045 0.000 0.810 200 P CB 0.729 32.596 31.700 0.279 0.000 0.947 201 I N 0.490 121.068 120.570 0.014 0.000 3.002 201 I HA 0.565 4.348 4.170 -0.643 0.000 0.310 201 I C -0.497 175.649 176.117 0.047 0.000 1.087 201 I CA -1.767 59.551 61.300 0.030 0.000 1.017 201 I CB 1.954 39.924 38.000 -0.050 0.000 1.226 201 I HN -0.007 nan 8.210 nan 0.000 0.443 202 I N 2.825 123.427 120.570 0.052 0.000 2.337 202 I HA 0.341 4.125 4.170 -0.643 0.000 0.291 202 I C -0.007 176.124 176.117 0.024 0.000 1.046 202 I CA 0.434 61.758 61.300 0.040 0.000 1.324 202 I CB 0.282 38.304 38.000 0.037 0.000 1.409 202 I HN 0.774 nan 8.210 nan 0.000 0.494 203 E N 6.036 126.248 120.200 0.021 0.000 2.275 203 E HA 0.279 4.243 4.350 -0.643 0.000 0.270 203 E C -0.485 176.124 176.600 0.015 0.000 0.882 203 E CA -0.615 55.792 56.400 0.010 0.000 0.758 203 E CB 0.962 30.663 29.700 0.001 0.000 1.195 203 E HN 0.596 nan 8.360 nan 0.000 0.419 204 N N 3.282 121.989 118.700 0.011 0.000 2.702 204 N HA -0.310 4.044 4.740 -0.643 0.000 0.261 204 N C 0.596 176.115 175.510 0.016 0.000 0.965 204 N CA 1.072 54.129 53.050 0.013 0.000 0.795 204 N CB -0.764 37.730 38.487 0.012 0.000 0.909 204 N HN 0.916 nan 8.380 nan 0.000 0.546 205 G N -0.930 107.880 108.800 0.017 0.000 2.307 205 G HA2 -0.258 3.316 3.960 -0.643 0.000 0.210 205 G HA3 -0.258 3.316 3.960 -0.643 0.000 0.210 205 G C -0.194 174.719 174.900 0.022 0.000 1.005 205 G CA 0.250 45.361 45.100 0.018 0.000 0.634 205 G HN 0.735 nan 8.290 nan 0.000 0.496 206 E N -0.371 119.845 120.200 0.027 0.000 2.446 206 E HA 0.643 4.607 4.350 -0.643 0.000 0.276 206 E C -0.338 176.289 176.600 0.045 0.000 0.969 206 E CA -1.213 55.208 56.400 0.034 0.000 0.800 206 E CB 1.329 31.050 29.700 0.035 0.000 1.341 206 E HN 0.264 nan 8.360 nan 0.000 0.460 207 R N 1.300 121.833 120.500 0.055 0.000 2.449 207 R HA 0.251 4.205 4.340 -0.643 0.000 0.296 207 R C -1.186 175.169 176.300 0.091 0.000 1.047 207 R CA 0.025 56.171 56.100 0.077 0.000 1.018 207 R CB 0.443 30.795 30.300 0.088 0.000 0.962 207 R HN 0.399 nan 8.270 nan 0.000 0.428 208 V N 5.715 125.689 119.914 0.100 0.000 2.760 208 V HA 0.244 3.978 4.120 -0.643 0.000 0.309 208 V C -0.488 175.703 176.094 0.162 0.000 1.077 208 V CA -1.076 61.295 62.300 0.119 0.000 0.910 208 V CB 1.894 33.759 31.823 0.070 0.000 1.008 208 V HN 0.787 nan 8.190 nan 0.000 0.424 209 W N 5.164 126.495 121.300 0.052 0.000 2.437 209 W HA 0.517 4.793 4.660 -0.639 0.000 0.312 209 W C -0.457 176.107 176.519 0.074 0.000 1.242 209 W CA -0.541 56.842 57.345 0.063 0.000 1.340 209 W CB 1.211 30.700 29.460 0.049 0.000 1.327 209 W HN 0.570 nan 8.180 nan 0.000 0.476 210 K N 4.982 125.140 120.400 -0.403 0.000 2.235 210 K HA 0.229 4.163 4.320 -0.643 0.000 0.266 210 K C -0.722 175.769 176.600 -0.181 0.000 0.980 210 K CA -0.172 56.004 56.287 -0.185 0.000 0.849 210 K CB 1.013 33.433 32.500 -0.132 0.000 1.098 210 K HN 0.445 nan 8.250 nan 0.000 0.445 211 E N 4.143 124.350 120.200 0.012 0.000 2.249 211 E HA 0.431 4.395 4.350 -0.643 0.000 0.280 211 E C -0.631 176.088 176.600 0.198 0.000 1.016 211 E CA -0.595 55.832 56.400 0.045 0.000 0.830 211 E CB 0.730 30.480 29.700 0.082 0.000 1.081 211 E HN 0.546 nan 8.360 nan 0.000 0.395 212 F N -1.192 118.723 119.950 -0.058 0.000 2.789 212 F HA 0.670 4.814 4.527 -0.638 0.000 0.319 212 F C -1.439 174.356 175.800 -0.009 0.000 1.168 212 F CA -1.338 56.641 58.000 -0.034 0.000 0.934 212 F CB 0.698 39.667 39.000 -0.052 0.000 1.375 212 F HN 0.106 nan 8.300 nan 0.000 0.480 213 V N 1.153 121.159 119.914 0.153 0.000 2.513 213 V HA 0.580 4.313 4.120 -0.643 0.000 0.299 213 V C -1.128 175.019 176.094 0.089 0.000 1.035 213 V CA -0.154 62.159 62.300 0.021 0.000 0.889 213 V CB 1.377 33.220 31.823 0.033 0.000 0.988 213 V HN 0.817 nan 8.190 nan 0.000 0.440 217 Y N 0.971 121.233 120.300 -0.064 0.000 2.805 217 Y HA 0.316 4.481 4.550 -0.642 0.000 0.337 217 Y C 1.061 176.967 175.900 0.010 0.000 1.252 217 Y CA 0.393 58.496 58.100 0.004 0.000 1.515 217 Y CB 0.500 38.876 38.460 -0.140 0.000 1.305 217 Y HN 0.136 nan 8.280 nan 0.000 0.600 218 D N 0.347 120.867 120.400 0.201 0.000 2.323 218 D HA 0.151 4.405 4.640 -0.643 0.000 0.242 218 D C 0.128 176.233 176.300 -0.325 0.000 1.347 218 D CA -0.336 53.663 54.000 -0.002 0.000 0.988 218 D CB 0.567 41.373 40.800 0.010 0.000 1.314 218 D HN 0.410 nan 8.370 nan 0.000 0.564 219 S N 1.647 117.042 115.700 -0.507 0.000 2.561 219 S HA -0.077 4.007 4.470 -0.643 0.000 0.225 219 S C 1.105 175.265 174.600 -0.733 0.000 0.977 219 S CA 0.167 57.584 58.200 -1.305 0.000 0.926 219 S CB 0.136 62.928 63.200 -0.680 0.000 0.769 219 S HN 0.345 nan 8.310 nan 0.000 0.533 220 D N 2.275 122.476 120.400 -0.331 0.000 2.309 220 D HA -0.002 4.251 4.640 -0.643 0.000 0.212 220 D C 2.075 178.332 176.300 -0.070 0.000 0.968 220 D CA 1.546 55.460 54.000 -0.142 0.000 0.882 220 D CB -0.244 40.522 40.800 -0.056 0.000 0.918 220 D HN 0.758 nan 8.370 nan 0.000 0.503 221 K N 0.275 120.642 120.400 -0.056 0.000 2.418 221 K HA 0.005 3.939 4.320 -0.643 0.000 0.195 221 K C 1.585 178.264 176.600 0.131 0.000 1.035 221 K CA 0.190 56.549 56.287 0.121 0.000 1.003 221 K CB -0.758 31.955 32.500 0.355 0.000 0.793 221 K HN 0.035 nan 8.250 nan 0.000 0.494 222 F N 0.441 120.342 119.950 -0.081 0.000 2.293 222 F HA 0.004 4.144 4.527 -0.646 0.000 0.297 222 F C 2.226 177.923 175.800 -0.171 0.000 1.089 222 F CA -0.113 57.793 58.000 -0.157 0.000 1.377 222 F CB -0.844 38.113 39.000 -0.072 0.000 1.051 222 F HN -0.052 nan 8.300 nan 0.000 0.511 223 V N 0.266 120.238 119.914 0.097 0.000 2.332 223 V HA -0.296 3.437 4.120 -0.643 0.000 0.248 223 V C 2.434 178.469 176.094 -0.099 0.000 1.055 223 V CA 2.179 64.496 62.300 0.028 0.000 1.038 223 V CB -0.650 31.199 31.823 0.044 0.000 0.651 223 V HN 0.323 nan 8.190 nan 0.000 0.450 224 E N 0.067 120.203 120.200 -0.107 0.000 2.077 224 E HA -0.217 3.747 4.350 -0.643 0.000 0.193 224 E C 2.212 178.614 176.600 -0.330 0.000 0.989 224 E CA 1.578 57.896 56.400 -0.135 0.000 0.800 224 E CB -0.163 29.526 29.700 -0.019 0.000 0.746 224 E HN 0.624 nan 8.360 nan 0.000 0.452 225 I N 0.776 120.968 120.570 -0.629 0.000 2.208 225 I HA -0.203 3.581 4.170 -0.643 0.000 0.245 225 I C 2.565 178.363 176.117 -0.531 0.000 1.097 225 I CA 1.227 62.008 61.300 -0.866 0.000 1.363 225 I CB -0.562 36.852 38.000 -0.976 0.000 1.051 225 I HN 0.254 nan 8.210 nan 0.000 0.413 226 G N 0.429 108.831 108.800 -0.663 0.000 2.418 226 G HA2 -0.182 3.392 3.960 -0.643 0.000 0.217 226 G HA3 -0.182 3.392 3.960 -0.643 0.000 0.217 226 G C 1.715 176.255 174.900 -0.600 0.000 1.158 226 G CA 0.854 45.254 45.100 -1.166 0.000 0.771 226 G HN 0.245 nan 8.290 nan 0.000 0.545 227 V N 0.395 120.105 119.914 -0.340 0.000 2.343 227 V HA -0.161 3.573 4.120 -0.643 0.000 0.247 227 V C 2.600 178.604 176.094 -0.150 0.000 1.051 227 V CA 2.237 64.430 62.300 -0.178 0.000 1.036 227 V CB -0.370 31.401 31.823 -0.086 0.000 0.654 227 V HN 0.466 nan 8.190 nan 0.000 0.451 228 E N -0.860 119.273 120.200 -0.112 0.000 2.107 228 E HA -0.189 3.775 4.350 -0.643 0.000 0.191 228 E C 2.037 178.513 176.600 -0.205 0.000 0.982 228 E CA 1.044 57.446 56.400 0.005 0.000 0.809 228 E CB -0.123 29.745 29.700 0.280 0.000 0.756 228 E HN 0.563 nan 8.360 nan 0.000 0.459 229 F N 2.265 121.770 119.950 -0.742 0.000 2.126 229 F HA -0.174 3.968 4.527 -0.642 0.000 0.299 229 F C 1.758 177.203 175.800 -0.592 0.000 1.096 229 F CA 1.618 58.900 58.000 -1.196 0.000 1.255 229 F CB -0.094 38.268 39.000 -1.064 0.000 0.997 229 F HN -0.035 nan 8.300 nan 0.000 0.479 230 E N -0.375 119.509 120.200 -0.526 0.000 2.338 230 E HA -0.216 3.748 4.350 -0.643 0.000 0.197 230 E C 2.010 178.407 176.600 -0.337 0.000 1.007 230 E CA 0.781 56.907 56.400 -0.457 0.000 0.849 230 E CB -0.235 29.331 29.700 -0.223 0.000 0.774 230 E HN 0.632 nan 8.360 nan 0.000 0.506 231 Q N 0.612 120.254 119.800 -0.264 0.000 2.297 231 Q HA -0.157 3.796 4.340 -0.643 0.000 0.208 231 Q C 1.569 177.454 176.000 -0.191 0.000 0.981 231 Q CA 1.009 56.710 55.803 -0.171 0.000 0.876 231 Q CB -0.033 28.653 28.738 -0.088 0.000 0.921 231 Q HN 0.161 nan 8.270 nan 0.000 0.446 232 K N -0.559 119.660 120.400 -0.302 0.000 2.439 232 K HA 0.012 3.946 4.320 -0.643 0.000 0.197 232 K C 0.955 177.408 176.600 -0.244 0.000 1.041 232 K CA 0.536 56.670 56.287 -0.255 0.000 0.970 232 K CB 0.182 32.489 32.500 -0.321 0.000 0.773 232 K HN 0.321 nan 8.250 nan 0.000 0.479 233 G N 2.077 110.706 108.800 -0.284 0.000 2.198 233 G HA2 -0.274 3.300 3.960 -0.643 0.000 0.257 233 G HA3 -0.274 3.300 3.960 -0.643 0.000 0.257 233 G C 0.581 175.364 174.900 -0.196 0.000 1.042 233 G CA 0.811 45.790 45.100 -0.201 0.000 0.791 233 G HN 0.429 nan 8.290 nan 0.000 0.502 234 T N -3.394 110.982 114.554 -0.297 0.000 3.092 234 T HA 0.541 4.505 4.350 -0.643 0.000 0.258 234 T C 0.541 175.157 174.700 -0.140 0.000 1.031 234 T CA 0.365 62.347 62.100 -0.197 0.000 0.925 234 T CB 0.993 69.751 68.868 -0.183 0.000 1.036 234 T HN 0.591 nan 8.240 nan 0.000 0.544 235 V N 2.681 122.495 119.914 -0.167 0.000 2.394 235 V HA 0.415 4.149 4.120 -0.643 0.000 0.282 235 V C 0.597 176.679 176.094 -0.019 0.000 1.031 235 V CA -0.565 61.711 62.300 -0.041 0.000 0.881 235 V CB 1.325 33.138 31.823 -0.016 0.000 0.982 235 V HN 0.444 nan 8.190 nan 0.000 0.451 239 K N -0.221 120.173 120.400 -0.011 0.000 2.156 239 K HA 0.637 4.571 4.320 -0.643 0.000 0.254 239 K C -0.853 175.738 176.600 -0.015 0.000 0.950 239 K CA -0.667 55.614 56.287 -0.011 0.000 0.849 239 K CB 2.483 34.980 32.500 -0.006 0.000 1.100 239 K HN 0.321 nan 8.250 nan 0.000 0.434 240 I N 2.193 122.753 120.570 -0.018 0.000 2.411 240 I HA 0.159 3.943 4.170 -0.643 0.000 0.284 240 I C 0.910 177.018 176.117 -0.016 0.000 1.012 240 I CA -0.012 61.274 61.300 -0.023 0.000 1.119 240 I CB 1.244 39.224 38.000 -0.034 0.000 1.261 240 I HN 0.991 nan 8.210 nan 0.000 0.448 241 G N 6.210 115.004 108.800 -0.009 0.000 2.629 241 G HA2 -0.369 3.205 3.960 -0.643 0.000 0.313 241 G HA3 -0.369 3.205 3.960 -0.643 0.000 0.313 241 G C 0.706 175.610 174.900 0.006 0.000 1.217 241 G CA 0.661 45.763 45.100 0.003 0.000 0.994 241 G HN 0.603 nan 8.290 nan 0.000 0.549 242 N N 2.077 120.783 118.700 0.010 0.000 2.353 242 N HA 0.418 4.772 4.740 -0.643 0.000 0.185 242 N C 0.914 176.427 175.510 0.005 0.000 1.098 242 N CA 0.953 54.010 53.050 0.011 0.000 0.872 242 N CB 0.133 38.631 38.487 0.019 0.000 0.970 242 N HN 0.943 nan 8.380 nan 0.000 0.467 243 A N 1.038 123.857 122.820 -0.002 0.000 2.366 243 A HA 0.224 4.158 4.320 -0.643 0.000 0.272 243 A C 0.204 177.784 177.584 -0.006 0.000 1.135 243 A CA -0.376 51.658 52.037 -0.005 0.000 0.804 243 A CB 0.351 19.344 19.000 -0.013 0.000 1.064 243 A HN 0.055 nan 8.150 nan 0.000 0.499 244 K N 1.694 122.092 120.400 -0.003 0.000 2.378 244 K HA 0.295 4.229 4.320 -0.643 0.000 0.288 244 K C -0.805 175.790 176.600 -0.008 0.000 1.057 244 K CA -0.008 56.277 56.287 -0.003 0.000 0.971 244 K CB 0.204 32.706 32.500 0.003 0.000 0.975 244 K HN 0.685 nan 8.250 nan 0.000 0.475 245 C N 2.582 121.876 119.300 -0.011 0.000 2.562 245 C HA 0.568 4.642 4.460 -0.643 0.000 0.332 245 C C -0.106 174.878 174.990 -0.011 0.000 1.201 245 C CA -1.090 57.919 59.018 -0.016 0.000 1.803 245 C CB 1.206 28.933 27.740 -0.022 0.000 2.328 245 C HN 0.814 nan 8.230 nan 0.000 0.500 246 R N 0.899 121.389 120.500 -0.016 0.000 2.621 246 R HA 0.756 4.710 4.340 -0.643 0.000 0.284 246 R C -1.296 175.010 176.300 0.011 0.000 0.998 246 R CA -0.500 55.598 56.100 -0.002 0.000 0.895 246 R CB 1.655 31.948 30.300 -0.012 0.000 1.195 246 R HN 0.555 nan 8.270 nan 0.000 0.450 250 Q N 2.061 121.739 119.800 -0.204 0.000 2.084 250 Q HA -0.127 3.827 4.340 -0.643 0.000 0.202 250 Q C 1.296 177.229 176.000 -0.111 0.000 0.978 250 Q CA 1.747 57.484 55.803 -0.110 0.000 0.844 250 Q CB 0.220 28.914 28.738 -0.073 0.000 0.898 250 Q HN 0.446 nan 8.270 nan 0.000 0.426 251 R N 0.407 120.757 120.500 -0.250 0.000 2.105 251 R HA -0.155 3.799 4.340 -0.643 0.000 0.239 251 R C 1.996 178.265 176.300 -0.052 0.000 1.135 251 R CA 1.405 57.324 56.100 -0.302 0.000 0.967 251 R CB -0.243 29.711 30.300 -0.577 0.000 0.861 251 R HN 0.306 nan 8.270 nan 0.000 0.442 252 D N 0.956 121.329 120.400 -0.045 0.000 2.084 252 D HA -0.162 4.092 4.640 -0.643 0.000 0.194 252 D C 1.673 177.967 176.300 -0.010 0.000 0.990 252 D CA 0.989 55.035 54.000 0.078 0.000 0.826 252 D CB -0.034 40.873 40.800 0.177 0.000 0.971 252 D HN 0.066 nan 8.370 nan 0.000 0.453 253 I N -0.121 120.297 120.570 -0.253 0.000 2.353 253 I HA -0.141 3.643 4.170 -0.643 0.000 0.248 253 I C 2.142 178.105 176.117 -0.256 0.000 1.119 253 I CA 0.782 61.683 61.300 -0.665 0.000 1.417 253 I CB -0.160 37.413 38.000 -0.712 0.000 1.078 253 I HN -0.093 nan 8.210 nan 0.000 0.421 254 V N 0.889 120.759 119.914 -0.072 0.000 2.358 254 V HA -0.258 3.476 4.120 -0.643 0.000 0.246 254 V C 2.191 178.327 176.094 0.070 0.000 1.047 254 V CA 2.127 64.440 62.300 0.022 0.000 1.035 254 V CB -0.896 31.018 31.823 0.153 0.000 0.658 254 V HN 0.387 nan 8.190 nan 0.000 0.452 255 D N -0.468 120.013 120.400 0.135 0.000 2.097 255 D HA -0.181 4.073 4.640 -0.643 0.000 0.195 255 D C 1.882 178.248 176.300 0.110 0.000 0.989 255 D CA 1.310 55.392 54.000 0.137 0.000 0.827 255 D CB -0.388 40.512 40.800 0.167 0.000 0.966 255 D HN 0.422 nan 8.370 nan 0.000 0.456 256 F N 1.526 121.468 119.950 -0.013 0.000 2.091 256 F HA -0.154 3.986 4.527 -0.644 0.000 0.299 256 F C 2.252 178.043 175.800 -0.014 0.000 1.103 256 F CA 2.167 60.167 58.000 -0.000 0.000 1.228 256 F CB -0.455 38.529 39.000 -0.027 0.000 0.984 256 F HN -0.011 nan 8.300 nan 0.000 0.477 257 G N -1.254 107.543 108.800 -0.006 0.000 2.402 257 G HA2 -0.213 3.361 3.960 -0.643 0.000 0.216 257 G HA3 -0.213 3.361 3.960 -0.643 0.000 0.216 257 G C 1.621 176.566 174.900 0.074 0.000 1.162 257 G CA 1.245 46.292 45.100 -0.088 0.000 0.777 257 G HN 0.392 nan 8.290 nan 0.000 0.539 258 T N 1.025 115.640 114.554 0.101 0.000 2.684 258 T HA -0.080 3.884 4.350 -0.643 0.000 0.267 258 T C 2.259 177.020 174.700 0.101 0.000 1.036 258 T CA 1.420 63.609 62.100 0.148 0.000 1.148 258 T CB -0.115 68.796 68.868 0.071 0.000 0.863 258 T HN 0.195 nan 8.240 nan 0.000 0.436 259 E N -0.100 120.093 120.200 -0.011 0.000 2.106 259 E HA -0.087 3.877 4.350 -0.643 0.000 0.192 259 E C 1.798 178.334 176.600 -0.106 0.000 0.984 259 E CA 0.685 57.043 56.400 -0.070 0.000 0.806 259 E CB -0.398 29.229 29.700 -0.121 0.000 0.750 259 E HN 0.660 nan 8.360 nan 0.000 0.458 260 W N 0.678 121.720 121.300 -0.429 0.000 2.333 260 W HA -0.238 4.037 4.660 -0.643 0.000 0.316 260 W C 1.968 178.335 176.519 -0.254 0.000 1.215 260 W CA 1.591 58.663 57.345 -0.456 0.000 1.278 260 W CB -0.454 28.615 29.460 -0.651 0.000 1.154 260 W HN -0.033 nan 8.180 nan 0.000 0.486 261 F N 0.398 120.496 119.950 0.248 0.000 2.134 261 F HA -0.148 3.993 4.527 -0.644 0.000 0.299 261 F C 2.525 178.289 175.800 -0.060 0.000 1.097 261 F CA 2.042 60.116 58.000 0.125 0.000 1.264 261 F CB -1.162 37.954 39.000 0.194 0.000 1.001 261 F HN -0.211 nan 8.300 nan 0.000 0.479 262 R N 0.293 120.870 120.500 0.128 0.000 2.096 262 R HA -0.130 3.824 4.340 -0.643 0.000 0.235 262 R C 1.981 178.244 176.300 -0.062 0.000 1.127 262 R CA 1.111 57.226 56.100 0.025 0.000 0.968 262 R CB -0.356 29.953 30.300 0.013 0.000 0.861 262 R HN 0.251 nan 8.270 nan 0.000 0.440 263 K N 0.832 121.146 120.400 -0.144 0.000 2.442 263 K HA -0.084 3.850 4.320 -0.643 0.000 0.198 263 K C -0.040 176.423 176.600 -0.229 0.000 1.044 263 K CA 0.595 56.761 56.287 -0.201 0.000 0.948 263 K CB -0.010 32.316 32.500 -0.290 0.000 0.762 263 K HN -0.041 nan 8.250 nan 0.000 0.472 264 K N 0.000 120.263 120.400 -0.228 0.000 2.780 264 K HA 0.000 3.934 4.320 -0.643 0.000 0.191 264 K CA 0.000 56.161 56.287 -0.210 0.000 0.838 264 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543