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 3c8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRGCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.851 176.300 -0.748 0.000 1.140 1 M CA 0.000 54.791 55.300 -0.848 0.000 0.988 1 M CB 0.000 31.598 32.600 -1.670 0.000 1.302 2 N N 2.300 120.653 118.700 -0.579 0.000 2.972 2 N HA 0.490 5.229 4.740 -0.001 0.000 0.262 2 N C -0.090 175.301 175.510 -0.197 0.000 1.478 2 N CA -0.817 52.098 53.050 -0.225 0.000 0.841 2 N CB 0.409 38.884 38.487 -0.020 0.000 1.512 2 N HN 0.614 nan 8.380 nan 0.000 0.548 3 I N -0.344 120.178 120.570 -0.079 0.000 2.264 3 I HA -0.049 4.120 4.170 -0.001 0.000 0.248 3 I C 1.091 177.035 176.117 -0.288 0.000 1.111 3 I CA 1.446 62.625 61.300 -0.201 0.000 1.382 3 I CB -0.510 37.311 38.000 -0.299 0.000 1.060 3 I HN 0.606 nan 8.210 nan 0.000 0.418 4 F N 0.795 120.684 119.950 -0.101 0.000 2.113 4 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 4 F C 2.496 178.341 175.800 0.075 0.000 1.103 4 F CA 1.722 59.719 58.000 -0.005 0.000 1.248 4 F CB -0.727 38.254 39.000 -0.031 0.000 0.999 4 F HN 0.084 nan 8.300 nan 0.000 0.475 5 E N -0.047 120.217 120.200 0.107 0.000 2.077 5 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 5 E C 2.205 178.745 176.600 -0.099 0.000 0.989 5 E CA 1.303 57.691 56.400 -0.020 0.000 0.800 5 E CB -0.266 29.346 29.700 -0.147 0.000 0.746 5 E HN 0.400 nan 8.360 nan 0.000 0.452 6 M N 0.662 120.122 119.600 -0.233 0.000 2.065 6 M HA -0.204 4.276 4.480 -0.001 0.000 0.259 6 M C 2.075 178.308 176.300 -0.112 0.000 1.069 6 M CA 1.603 56.704 55.300 -0.333 0.000 1.110 6 M CB -0.034 32.317 32.600 -0.414 0.000 1.328 6 M HN 0.133 nan 8.290 nan 0.000 0.405 7 L N -0.305 120.871 121.223 -0.077 0.000 2.201 7 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 7 L C 2.603 179.431 176.870 -0.070 0.000 1.105 7 L CA 0.985 55.776 54.840 -0.082 0.000 0.775 7 L CB -0.582 41.358 42.059 -0.198 0.000 0.913 7 L HN 0.356 nan 8.230 nan 0.000 0.440 8 R N 0.829 121.312 120.500 -0.028 0.000 2.096 8 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 8 R C 2.026 178.296 176.300 -0.052 0.000 1.127 8 R CA 1.516 57.542 56.100 -0.124 0.000 0.968 8 R CB -0.373 29.896 30.300 -0.052 0.000 0.861 8 R HN 0.261 nan 8.270 nan 0.000 0.440 9 I N 0.442 121.023 120.570 0.019 0.000 2.233 9 I HA -0.222 3.947 4.170 -0.001 0.000 0.243 9 I C 1.426 177.593 176.117 0.083 0.000 1.093 9 I CA 1.440 62.783 61.300 0.072 0.000 1.380 9 I CB -0.255 37.855 38.000 0.182 0.000 1.067 9 I HN 0.192 nan 8.210 nan 0.000 0.413 10 D N 0.459 120.935 120.400 0.126 0.000 2.178 10 D HA -0.132 4.507 4.640 -0.001 0.000 0.202 10 D C 1.981 178.330 176.300 0.082 0.000 0.974 10 D CA 1.084 55.159 54.000 0.124 0.000 0.841 10 D CB -0.045 40.863 40.800 0.179 0.000 0.953 10 D HN 0.376 nan 8.370 nan 0.000 0.478 11 E N 0.007 120.233 120.200 0.043 0.000 2.431 11 E HA 0.226 4.575 4.350 -0.001 0.000 0.200 11 E C 1.360 177.967 176.600 0.012 0.000 0.995 11 E CA 0.375 56.814 56.400 0.065 0.000 0.915 11 E CB 0.909 30.657 29.700 0.081 0.000 0.930 11 E HN 0.174 nan 8.360 nan 0.000 0.496 12 G N 1.811 110.585 108.800 -0.042 0.000 2.750 12 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.228 12 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.228 12 G C -0.861 173.978 174.900 -0.101 0.000 1.367 12 G CA -0.078 44.977 45.100 -0.074 0.000 0.871 12 G HN 0.194 nan 8.290 nan 0.000 0.560 13 L N -0.254 120.904 121.223 -0.107 0.000 2.482 13 L HA 0.852 5.191 4.340 -0.001 0.000 0.269 13 L C -0.194 176.619 176.870 -0.096 0.000 0.967 13 L CA -0.618 54.169 54.840 -0.088 0.000 0.851 13 L CB 1.739 43.751 42.059 -0.079 0.000 1.242 13 L HN 0.795 nan 8.230 nan 0.000 0.404 14 R N 5.282 125.740 120.500 -0.069 0.000 2.532 14 R HA 0.507 4.846 4.340 -0.001 0.000 0.297 14 R C 0.077 176.418 176.300 0.067 0.000 0.984 14 R CA -0.682 55.377 56.100 -0.067 0.000 0.884 14 R CB 1.875 32.001 30.300 -0.290 0.000 1.182 14 R HN 0.714 nan 8.270 nan 0.000 0.442 15 L N 1.677 122.929 121.223 0.049 0.000 2.592 15 L HA 0.188 4.527 4.340 -0.001 0.000 0.227 15 L C 0.022 176.943 176.870 0.085 0.000 1.127 15 L CA 0.749 55.628 54.840 0.064 0.000 0.884 15 L CB -0.161 41.918 42.059 0.034 0.000 1.065 15 L HN 0.339 nan 8.230 nan 0.000 0.457 16 K N 0.363 120.832 120.400 0.115 0.000 2.318 16 K HA 0.496 4.815 4.320 -0.001 0.000 0.249 16 K C -0.376 176.349 176.600 0.208 0.000 0.942 16 K CA -0.798 55.563 56.287 0.123 0.000 0.808 16 K CB 2.675 35.232 32.500 0.095 0.000 1.189 16 K HN -0.112 nan 8.250 nan 0.000 0.428 17 I N 3.706 124.371 120.570 0.159 0.000 2.826 17 I HA -0.109 4.060 4.170 -0.001 0.000 0.295 17 I C -0.143 176.141 176.117 0.278 0.000 1.213 17 I CA 0.532 61.935 61.300 0.173 0.000 1.436 17 I CB -0.349 37.696 38.000 0.075 0.000 1.348 17 I HN 0.597 nan 8.210 nan 0.000 0.570 18 Y N 4.683 125.082 120.300 0.165 0.000 2.669 18 Y HA 0.658 5.207 4.550 -0.001 0.000 0.335 18 Y C -1.075 174.913 175.900 0.146 0.000 1.116 18 Y CA -1.518 56.667 58.100 0.142 0.000 1.081 18 Y CB 1.033 39.543 38.460 0.084 0.000 1.297 18 Y HN 0.245 nan 8.280 nan 0.000 0.484 19 K N 2.022 122.498 120.400 0.126 0.000 2.159 19 K HA 0.213 4.532 4.320 -0.001 0.000 0.266 19 K C -1.008 175.617 176.600 0.042 0.000 0.975 19 K CA -0.848 55.396 56.287 -0.072 0.000 0.865 19 K CB 1.315 33.743 32.500 -0.120 0.000 1.087 19 K HN 0.853 nan 8.250 nan 0.000 0.446 20 D N 0.366 120.732 120.400 -0.056 0.000 2.440 20 D HA -0.059 4.580 4.640 -0.001 0.000 0.269 20 D C 1.150 177.467 176.300 0.029 0.000 1.249 20 D CA -0.233 53.812 54.000 0.076 0.000 1.055 20 D CB 0.049 40.888 40.800 0.065 0.000 1.104 20 D HN 0.572 nan 8.370 nan 0.000 0.561 21 T N -3.142 111.442 114.554 0.050 0.000 2.897 21 T HA -0.188 4.161 4.350 -0.001 0.000 0.271 21 T C 1.320 175.975 174.700 -0.074 0.000 1.084 21 T CA 1.456 63.559 62.100 0.004 0.000 1.123 21 T CB -0.274 68.614 68.868 0.032 0.000 0.865 21 T HN 0.382 nan 8.240 nan 0.000 0.496 22 E N 0.636 120.749 120.200 -0.145 0.000 2.479 22 E HA 0.371 4.720 4.350 -0.001 0.000 0.193 22 E C 1.465 177.716 176.600 -0.582 0.000 1.049 22 E CA 0.562 56.759 56.400 -0.337 0.000 0.870 22 E CB -0.275 29.203 29.700 -0.370 0.000 0.944 22 E HN 0.672 nan 8.360 nan 0.000 0.492 23 G N -0.232 108.325 108.800 -0.404 0.000 2.141 23 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.242 23 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.242 23 G C -0.193 174.455 174.900 -0.421 0.000 0.982 23 G CA 0.063 44.932 45.100 -0.385 0.000 0.662 23 G HN 0.313 nan 8.290 nan 0.000 0.527 24 Y N -0.597 119.586 120.300 -0.194 0.000 2.310 24 Y HA 0.550 5.100 4.550 -0.001 0.000 0.326 24 Y C 0.965 176.704 175.900 -0.269 0.000 1.151 24 Y CA -1.371 56.594 58.100 -0.225 0.000 1.195 24 Y CB 0.787 39.177 38.460 -0.117 0.000 1.210 24 Y HN 0.157 nan 8.280 nan 0.000 0.483 25 Y N 1.935 122.281 120.300 0.078 0.000 2.650 25 Y HA 0.111 4.660 4.550 -0.001 0.000 0.331 25 Y C 0.440 176.257 175.900 -0.139 0.000 1.165 25 Y CA 0.412 58.481 58.100 -0.051 0.000 1.473 25 Y CB 0.366 38.815 38.460 -0.018 0.000 1.224 25 Y HN 0.532 nan 8.280 nan 0.000 0.533 26 T N 4.847 119.297 114.554 -0.174 0.000 2.864 26 T HA 0.677 5.027 4.350 -0.001 0.000 0.299 26 T C -1.230 173.248 174.700 -0.371 0.000 1.166 26 T CA -0.732 61.163 62.100 -0.342 0.000 1.007 26 T CB 2.114 70.603 68.868 -0.631 0.000 1.219 26 T HN 0.536 nan 8.240 nan 0.000 0.506 27 I N -0.522 120.029 120.570 -0.032 0.000 3.181 27 I HA 0.571 4.741 4.170 -0.001 0.000 0.311 27 I C 0.651 176.961 176.117 0.321 0.000 1.287 27 I CA 0.251 61.682 61.300 0.219 0.000 0.958 27 I CB 1.604 39.705 38.000 0.167 0.000 1.294 27 I HN 0.901 nan 8.210 nan 0.000 0.467 28 G N 4.191 113.164 108.800 0.288 0.000 2.591 28 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.298 28 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.298 28 G C -0.046 174.959 174.900 0.174 0.000 1.195 28 G CA 0.456 45.667 45.100 0.186 0.000 0.989 28 G HN 0.729 nan 8.290 nan 0.000 0.551 29 I N 2.693 123.328 120.570 0.108 0.000 2.325 29 I HA 0.473 4.643 4.170 -0.001 0.000 0.285 29 I C 1.400 177.651 176.117 0.224 0.000 1.128 29 I CA 0.773 62.059 61.300 -0.023 0.000 1.261 29 I CB 0.177 37.834 38.000 -0.570 0.000 1.529 29 I HN 1.735 nan 8.210 nan 0.000 0.557 30 G N 2.659 111.657 108.800 0.331 0.000 2.198 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G C 0.154 175.225 174.900 0.283 0.000 1.025 30 G CA 0.008 45.337 45.100 0.382 0.000 0.769 30 G HN 0.740 nan 8.290 nan 0.000 0.507 31 H N 0.323 119.495 119.070 0.170 0.000 2.911 31 H HA 0.497 5.052 4.556 -0.001 0.000 0.273 31 H C 0.934 176.266 175.328 0.006 0.000 1.157 31 H CA -0.861 55.234 56.048 0.077 0.000 1.402 31 H CB 0.274 30.099 29.762 0.105 0.000 1.463 31 H HN 0.266 nan 8.280 nan 0.000 0.475 32 L N 6.692 127.684 121.223 -0.384 0.000 2.499 32 L HA -0.029 4.310 4.340 -0.001 0.000 0.273 32 L C 0.121 176.797 176.870 -0.323 0.000 1.195 32 L CA 0.458 55.130 54.840 -0.279 0.000 0.882 32 L CB 0.392 42.303 42.059 -0.246 0.000 1.133 32 L HN 0.915 nan 8.230 nan 0.000 0.483 33 L N 3.862 125.021 121.223 -0.107 0.000 2.286 33 L HA 0.138 4.477 4.340 -0.001 0.000 0.203 33 L C 0.842 177.689 176.870 -0.040 0.000 1.068 33 L CA 0.543 55.369 54.840 -0.023 0.000 0.811 33 L CB 0.200 42.294 42.059 0.057 0.000 0.989 33 L HN 0.757 nan 8.230 nan 0.000 0.467 34 T N -1.929 112.609 114.554 -0.027 0.000 2.827 34 T HA 0.183 4.532 4.350 -0.001 0.000 0.328 34 T C -0.559 174.080 174.700 -0.102 0.000 1.598 34 T CA -0.647 61.422 62.100 -0.053 0.000 1.043 34 T CB 1.430 70.305 68.868 0.013 0.000 1.447 34 T HN -0.026 nan 8.240 nan 0.000 0.491 35 K N 1.117 121.378 120.400 -0.231 0.000 2.374 35 K HA 0.201 4.520 4.320 -0.001 0.000 0.196 35 K C 0.848 177.420 176.600 -0.046 0.000 1.023 35 K CA -0.101 55.924 56.287 -0.436 0.000 1.103 35 K CB 0.474 32.553 32.500 -0.702 0.000 0.848 35 K HN 0.493 nan 8.250 nan 0.000 0.528 36 S N 2.063 117.780 115.700 0.029 0.000 2.565 36 S HA 0.144 4.613 4.470 -0.001 0.000 0.276 36 S C -1.640 173.077 174.600 0.196 0.000 1.326 36 S CA -1.339 56.916 58.200 0.092 0.000 1.045 36 S CB 0.824 64.061 63.200 0.062 0.000 0.918 36 S HN -0.031 nan 8.310 nan 0.000 0.505 37 P HA 0.055 nan 4.420 nan 0.000 0.242 37 P C 0.133 177.620 177.300 0.312 0.000 1.197 37 P CA 0.182 63.406 63.100 0.208 0.000 0.765 37 P CB -0.105 31.664 31.700 0.114 0.000 0.936 38 S N 0.559 116.390 115.700 0.219 0.000 2.422 38 S HA 0.158 4.627 4.470 -0.001 0.000 0.283 38 S C 1.110 175.694 174.600 -0.026 0.000 1.163 38 S CA -0.667 57.599 58.200 0.111 0.000 1.054 38 S CB -0.088 63.139 63.200 0.045 0.000 0.967 38 S HN -0.124 nan 8.310 nan 0.000 0.499 39 L N 6.128 127.266 121.223 -0.142 0.000 2.131 39 L HA -0.014 4.325 4.340 -0.001 0.000 0.210 39 L C 1.897 178.586 176.870 -0.301 0.000 1.092 39 L CA 1.775 56.306 54.840 -0.516 0.000 0.759 39 L CB -0.593 41.271 42.059 -0.325 0.000 0.903 39 L HN 0.615 nan 8.230 nan 0.000 0.435 40 N N -0.134 118.481 118.700 -0.142 0.000 2.142 40 N HA -0.108 4.631 4.740 -0.001 0.000 0.186 40 N C 1.856 177.314 175.510 -0.086 0.000 1.023 40 N CA 1.468 54.462 53.050 -0.093 0.000 0.852 40 N CB -0.377 38.082 38.487 -0.047 0.000 0.998 40 N HN 0.501 nan 8.380 nan 0.000 0.424 41 A N 0.658 123.436 122.820 -0.070 0.000 1.908 41 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 41 A C 2.319 179.865 177.584 -0.063 0.000 1.181 41 A CA 2.056 54.067 52.037 -0.043 0.000 0.627 41 A CB -1.028 17.966 19.000 -0.009 0.000 0.818 41 A HN 0.324 nan 8.150 nan 0.000 0.445 42 A N -0.406 122.336 122.820 -0.129 0.000 1.908 42 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 42 A C 2.119 179.641 177.584 -0.105 0.000 1.181 42 A CA 2.023 53.978 52.037 -0.136 0.000 0.627 42 A CB -0.446 18.345 19.000 -0.348 0.000 0.818 42 A HN 0.541 nan 8.150 nan 0.000 0.445 43 K N -0.456 119.866 120.400 -0.130 0.000 2.057 43 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 43 K C 2.520 179.094 176.600 -0.043 0.000 1.049 43 K CA 1.447 57.686 56.287 -0.080 0.000 0.931 43 K CB -0.202 32.249 32.500 -0.081 0.000 0.714 43 K HN 0.500 nan 8.250 nan 0.000 0.440 44 S N 0.810 116.486 115.700 -0.041 0.000 2.356 44 S HA -0.166 4.303 4.470 -0.001 0.000 0.223 44 S C 1.809 176.403 174.600 -0.010 0.000 1.032 44 S CA 1.191 59.378 58.200 -0.022 0.000 1.005 44 S CB -0.163 63.025 63.200 -0.020 0.000 0.867 44 S HN 0.186 nan 8.310 nan 0.000 0.449 45 E N 0.954 121.149 120.200 -0.008 0.000 2.058 45 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 45 E C 2.090 178.707 176.600 0.028 0.000 0.997 45 E CA 1.113 57.521 56.400 0.013 0.000 0.801 45 E CB -0.767 28.943 29.700 0.017 0.000 0.746 45 E HN 0.507 nan 8.360 nan 0.000 0.450 46 L N 1.967 123.203 121.223 0.021 0.000 1.989 46 L HA -0.202 4.137 4.340 -0.001 0.000 0.211 46 L C 1.603 178.479 176.870 0.009 0.000 1.071 46 L CA 2.042 56.897 54.840 0.025 0.000 0.749 46 L CB -0.659 41.409 42.059 0.015 0.000 0.890 46 L HN -0.068 nan 8.230 nan 0.000 0.431 47 D N -0.398 120.003 120.400 0.001 0.000 2.149 47 D HA -0.243 4.396 4.640 -0.001 0.000 0.198 47 D C 2.162 178.461 176.300 -0.000 0.000 0.990 47 D CA 1.553 55.552 54.000 -0.002 0.000 0.839 47 D CB -0.120 40.677 40.800 -0.006 0.000 0.948 47 D HN 0.443 nan 8.370 nan 0.000 0.460 48 K N 0.514 120.916 120.400 0.004 0.000 2.097 48 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 48 K C 1.953 178.557 176.600 0.008 0.000 1.050 48 K CA 1.268 57.559 56.287 0.006 0.000 0.938 48 K CB -0.019 32.486 32.500 0.009 0.000 0.718 48 K HN 0.034 nan 8.250 nan 0.000 0.442 49 A N 1.055 123.883 122.820 0.012 0.000 1.898 49 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 49 A C 1.969 179.539 177.584 -0.023 0.000 1.181 49 A CA 1.146 53.184 52.037 0.000 0.000 0.620 49 A CB -0.305 18.694 19.000 -0.003 0.000 0.819 49 A HN 0.301 nan 8.150 nan 0.000 0.442 50 I N -1.496 119.062 120.570 -0.020 0.000 2.703 50 I HA 0.103 4.272 4.170 -0.001 0.000 0.259 50 I C 1.806 177.917 176.117 -0.010 0.000 1.151 50 I CA 1.421 62.709 61.300 -0.019 0.000 1.470 50 I CB -1.433 36.558 38.000 -0.015 0.000 1.112 50 I HN 0.540 nan 8.210 nan 0.000 0.437 51 G N 2.600 111.396 108.800 -0.006 0.000 2.140 51 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.211 51 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.211 51 G C 0.354 175.252 174.900 -0.003 0.000 1.013 51 G CA 0.366 45.463 45.100 -0.004 0.000 0.705 51 G HN 0.612 nan 8.290 nan 0.000 0.508 52 R N -1.932 118.566 120.500 -0.003 0.000 2.728 52 R HA 0.466 4.806 4.340 -0.001 0.000 0.274 52 R C -1.491 174.807 176.300 -0.003 0.000 1.030 52 R CA -0.927 55.172 56.100 -0.003 0.000 0.876 52 R CB 0.066 30.365 30.300 -0.002 0.000 1.259 52 R HN 0.005 nan 8.270 nan 0.000 0.468 53 N N 0.289 118.988 118.700 -0.003 0.000 2.401 53 N HA 0.219 4.958 4.740 -0.001 0.000 0.255 53 N C -0.238 175.270 175.510 -0.003 0.000 1.110 53 N CA -0.339 52.708 53.050 -0.004 0.000 0.949 53 N CB 1.080 39.564 38.487 -0.004 0.000 1.110 53 N HN 0.507 nan 8.380 nan 0.000 0.490 54 C N 1.015 120.314 119.300 -0.003 0.000 2.735 54 C HA 0.217 4.676 4.460 -0.001 0.000 0.271 54 C C 1.160 176.151 174.990 0.001 0.000 1.281 54 C CA -0.313 58.705 59.018 0.001 0.000 1.719 54 C CB -1.413 26.329 27.740 0.003 0.000 2.024 54 C HN 0.954 nan 8.230 nan 0.000 0.566 55 N N 0.193 118.890 118.700 -0.004 0.000 2.735 55 N HA -0.149 4.590 4.740 -0.001 0.000 0.248 55 N C 0.762 176.271 175.510 -0.002 0.000 1.083 55 N CA 1.436 54.483 53.050 -0.005 0.000 0.703 55 N CB -1.396 37.090 38.487 -0.001 0.000 1.005 55 N HN 0.916 nan 8.380 nan 0.000 0.550 56 G N -2.439 106.358 108.800 -0.004 0.000 2.168 56 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.263 56 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.263 56 G C 0.252 175.167 174.900 0.026 0.000 0.977 56 G CA 1.182 46.284 45.100 0.003 0.000 0.659 56 G HN 1.708 nan 8.290 nan 0.000 0.533 57 V N -0.746 119.182 119.914 0.023 0.000 2.925 57 V HA 0.908 5.027 4.120 -0.001 0.000 0.311 57 V C -0.036 176.073 176.094 0.026 0.000 1.104 57 V CA -0.688 61.630 62.300 0.031 0.000 0.954 57 V CB 2.169 34.009 31.823 0.029 0.000 1.022 57 V HN 1.101 nan 8.190 nan 0.000 0.427 58 I N 1.638 122.227 120.570 0.031 0.000 3.145 58 I HA 0.878 5.047 4.170 -0.001 0.000 0.313 58 I C 0.163 176.293 176.117 0.022 0.000 1.122 58 I CA -0.477 60.837 61.300 0.024 0.000 0.987 58 I CB 2.255 40.271 38.000 0.026 0.000 1.236 58 I HN 0.847 nan 8.210 nan 0.000 0.453 59 T N -1.046 113.517 114.554 0.016 0.000 2.881 59 T HA 0.291 4.640 4.350 -0.001 0.000 0.278 59 T C 0.760 175.470 174.700 0.017 0.000 0.982 59 T CA -0.392 61.716 62.100 0.014 0.000 0.989 59 T CB 1.767 70.640 68.868 0.009 0.000 1.058 59 T HN 0.932 nan 8.240 nan 0.000 0.529 60 K N 0.274 120.682 120.400 0.013 0.000 2.097 60 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 60 K C 1.565 178.178 176.600 0.021 0.000 1.049 60 K CA 1.695 57.991 56.287 0.015 0.000 0.933 60 K CB -0.278 32.226 32.500 0.007 0.000 0.717 60 K HN 0.620 nan 8.250 nan 0.000 0.442 61 D N 0.799 121.209 120.400 0.016 0.000 2.117 61 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 61 D C 1.668 177.983 176.300 0.024 0.000 0.987 61 D CA 1.241 55.251 54.000 0.016 0.000 0.829 61 D CB 0.046 40.851 40.800 0.007 0.000 0.961 61 D HN 0.430 nan 8.370 nan 0.000 0.460 62 E N 0.830 121.041 120.200 0.019 0.000 2.072 62 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 62 E C 2.152 178.769 176.600 0.028 0.000 0.985 62 E CA 0.865 57.275 56.400 0.015 0.000 0.801 62 E CB -0.022 29.683 29.700 0.007 0.000 0.750 62 E HN 0.154 nan 8.360 nan 0.000 0.452 63 A N 1.344 124.188 122.820 0.040 0.000 1.902 63 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 63 A C 1.931 179.587 177.584 0.121 0.000 1.181 63 A CA 1.588 53.663 52.037 0.064 0.000 0.623 63 A CB -0.397 18.634 19.000 0.051 0.000 0.818 63 A HN 0.146 nan 8.150 nan 0.000 0.443 64 E N -0.693 119.576 120.200 0.114 0.000 2.150 64 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 64 E C 2.061 178.766 176.600 0.176 0.000 0.985 64 E CA 1.268 57.777 56.400 0.181 0.000 0.814 64 E CB -0.057 29.709 29.700 0.110 0.000 0.752 64 E HN 0.643 nan 8.360 nan 0.000 0.466 65 K N 0.578 121.035 120.400 0.096 0.000 2.025 65 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 65 K C 2.018 178.671 176.600 0.088 0.000 1.049 65 K CA 0.859 57.185 56.287 0.066 0.000 0.933 65 K CB -0.005 32.511 32.500 0.027 0.000 0.714 65 K HN 0.079 nan 8.250 nan 0.000 0.438 66 L N 0.135 121.402 121.223 0.073 0.000 2.083 66 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 66 L C 2.306 179.320 176.870 0.240 0.000 1.083 66 L CA 1.298 56.157 54.840 0.032 0.000 0.752 66 L CB -0.397 41.571 42.059 -0.153 0.000 0.899 66 L HN 0.273 nan 8.230 nan 0.000 0.433 67 F N 0.967 121.004 119.950 0.146 0.000 2.095 67 F HA -0.294 4.232 4.527 -0.001 0.000 0.298 67 F C 2.430 178.413 175.800 0.307 0.000 1.104 67 F CA 1.368 59.526 58.000 0.264 0.000 1.232 67 F CB -0.007 39.133 39.000 0.233 0.000 0.987 67 F HN 0.191 nan 8.300 nan 0.000 0.475 68 N N 0.603 119.413 118.700 0.185 0.000 2.120 68 N HA -0.210 4.529 4.740 -0.001 0.000 0.188 68 N C 1.650 177.225 175.510 0.107 0.000 1.024 68 N CA 1.569 54.688 53.050 0.116 0.000 0.852 68 N CB -0.633 37.885 38.487 0.050 0.000 1.003 68 N HN 0.520 nan 8.380 nan 0.000 0.424 69 Q N 0.254 120.122 119.800 0.113 0.000 2.119 69 Q HA -0.092 4.248 4.340 -0.001 0.000 0.201 69 Q C 1.016 177.083 176.000 0.112 0.000 0.972 69 Q CA 1.041 56.899 55.803 0.092 0.000 0.847 69 Q CB 0.015 28.800 28.738 0.078 0.000 0.903 69 Q HN 0.332 nan 8.270 nan 0.000 0.433 70 D N -0.168 120.345 120.400 0.190 0.000 2.144 70 D HA -0.104 4.536 4.640 -0.001 0.000 0.200 70 D C 1.920 178.341 176.300 0.202 0.000 0.978 70 D CA 0.813 54.935 54.000 0.203 0.000 0.833 70 D CB 0.014 41.020 40.800 0.342 0.000 0.961 70 D HN 0.046 nan 8.370 nan 0.000 0.470 71 V N 0.911 120.915 119.914 0.149 0.000 2.379 71 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 71 V C 2.111 178.192 176.094 -0.023 0.000 1.044 71 V CA 1.788 64.079 62.300 -0.015 0.000 1.036 71 V CB -0.475 31.077 31.823 -0.451 0.000 0.664 71 V HN 0.123 nan 8.190 nan 0.000 0.453 72 D N 0.581 120.988 120.400 0.012 0.000 2.104 72 D HA -0.201 4.438 4.640 -0.001 0.000 0.194 72 D C 2.101 178.397 176.300 -0.006 0.000 0.994 72 D CA 1.692 55.697 54.000 0.008 0.000 0.830 72 D CB -0.151 40.666 40.800 0.029 0.000 0.959 72 D HN 0.369 nan 8.370 nan 0.000 0.452 73 A N 0.362 123.186 122.820 0.007 0.000 1.933 73 A HA 0.033 4.352 4.320 -0.001 0.000 0.218 73 A C 2.386 179.952 177.584 -0.030 0.000 1.175 73 A CA 2.123 54.154 52.037 -0.011 0.000 0.628 73 A CB -1.114 17.881 19.000 -0.009 0.000 0.814 73 A HN 0.371 nan 8.150 nan 0.000 0.444 74 A N -0.545 122.268 122.820 -0.013 0.000 1.877 74 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 74 A C 2.240 179.777 177.584 -0.078 0.000 1.186 74 A CA 1.832 53.857 52.037 -0.020 0.000 0.620 74 A CB -0.973 18.073 19.000 0.077 0.000 0.822 74 A HN 0.394 nan 8.150 nan 0.000 0.443 75 V N -0.036 119.819 119.914 -0.098 0.000 2.295 75 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 75 V C 2.629 178.631 176.094 -0.154 0.000 1.049 75 V CA 2.261 64.457 62.300 -0.173 0.000 1.024 75 V CB -0.826 30.911 31.823 -0.144 0.000 0.648 75 V HN 0.516 nan 8.190 nan 0.000 0.447 76 R N 0.059 120.505 120.500 -0.090 0.000 2.120 76 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 76 R C 2.450 178.708 176.300 -0.070 0.000 1.123 76 R CA 1.336 57.395 56.100 -0.068 0.000 0.975 76 R CB -0.757 29.519 30.300 -0.039 0.000 0.866 76 R HN 0.609 nan 8.270 nan 0.000 0.446 77 G N 1.122 109.879 108.800 -0.071 0.000 2.418 77 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 77 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 77 G C 1.428 176.283 174.900 -0.075 0.000 1.158 77 G CA 0.553 45.615 45.100 -0.063 0.000 0.771 77 G HN 0.159 nan 8.290 nan 0.000 0.545 78 I N 0.393 120.891 120.570 -0.119 0.000 2.179 78 I HA -0.133 4.036 4.170 -0.001 0.000 0.242 78 I C 2.678 178.728 176.117 -0.112 0.000 1.088 78 I CA 0.784 61.997 61.300 -0.144 0.000 1.357 78 I CB -0.184 37.631 38.000 -0.308 0.000 1.051 78 I HN 0.115 nan 8.210 nan 0.000 0.409 79 L N 0.002 121.148 121.223 -0.128 0.000 2.191 79 L HA -0.181 4.159 4.340 -0.001 0.000 0.212 79 L C 2.539 179.392 176.870 -0.029 0.000 1.103 79 L CA 1.245 56.046 54.840 -0.065 0.000 0.769 79 L CB -0.517 41.506 42.059 -0.060 0.000 0.908 79 L HN 0.208 nan 8.230 nan 0.000 0.438 80 R N -0.775 119.705 120.500 -0.034 0.000 2.210 80 R HA 0.033 4.372 4.340 -0.001 0.000 0.203 80 R C 0.884 177.176 176.300 -0.013 0.000 1.010 80 R CA -0.113 55.975 56.100 -0.019 0.000 1.008 80 R CB -0.058 30.229 30.300 -0.022 0.000 0.923 80 R HN 0.259 nan 8.270 nan 0.000 0.469 81 N N 1.020 119.710 118.700 -0.017 0.000 2.470 81 N HA 0.026 4.765 4.740 -0.001 0.000 0.268 81 N C 0.496 176.008 175.510 0.004 0.000 1.136 81 N CA 0.112 53.158 53.050 -0.008 0.000 0.961 81 N CB 1.595 40.075 38.487 -0.012 0.000 1.067 81 N HN 0.074 nan 8.380 nan 0.000 0.468 82 A N 4.343 127.167 122.820 0.006 0.000 2.070 82 A HA -0.126 4.194 4.320 -0.001 0.000 0.220 82 A C 1.998 179.592 177.584 0.017 0.000 1.159 82 A CA 1.387 53.430 52.037 0.011 0.000 0.656 82 A CB 0.004 19.009 19.000 0.008 0.000 0.800 82 A HN 0.739 nan 8.150 nan 0.000 0.453 83 K N -0.915 119.495 120.400 0.017 0.000 2.242 83 K HA 0.309 4.628 4.320 -0.001 0.000 0.200 83 K C 1.661 178.280 176.600 0.031 0.000 1.050 83 K CA 0.336 56.636 56.287 0.022 0.000 0.981 83 K CB -0.051 32.462 32.500 0.022 0.000 0.795 83 K HN 0.454 nan 8.250 nan 0.000 0.477 84 L N 0.363 121.604 121.223 0.029 0.000 2.127 84 L HA -0.021 4.318 4.340 -0.001 0.000 0.203 84 L C 2.342 179.260 176.870 0.081 0.000 1.080 84 L CA 0.935 55.801 54.840 0.045 0.000 0.768 84 L CB -0.326 41.742 42.059 0.016 0.000 0.924 84 L HN 0.083 nan 8.230 nan 0.000 0.444 85 K N 0.598 121.035 120.400 0.062 0.000 2.044 85 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 85 K C -0.524 176.148 176.600 0.121 0.000 1.049 85 K CA 1.907 58.250 56.287 0.094 0.000 0.927 85 K CB -0.797 31.736 32.500 0.056 0.000 0.713 85 K HN 0.163 nan 8.250 nan 0.000 0.443 86 P HA -0.122 nan 4.420 nan 0.000 0.217 86 P C 1.310 178.654 177.300 0.072 0.000 1.150 86 P CA 0.955 64.093 63.100 0.064 0.000 0.832 86 P CB 0.094 31.817 31.700 0.039 0.000 0.787 87 V N -1.360 118.606 119.914 0.087 0.000 2.323 87 V HA -0.248 3.871 4.120 -0.001 0.000 0.244 87 V C 2.339 178.506 176.094 0.121 0.000 1.041 87 V CA 1.579 63.932 62.300 0.088 0.000 1.025 87 V CB -1.465 30.407 31.823 0.082 0.000 0.656 87 V HN 0.018 nan 8.190 nan 0.000 0.451 88 Y N 1.572 121.902 120.300 0.050 0.000 2.128 88 Y HA -0.292 4.257 4.550 -0.003 0.000 0.284 88 Y C 2.351 178.280 175.900 0.050 0.000 1.154 88 Y CA 2.191 60.324 58.100 0.055 0.000 1.149 88 Y CB -0.230 38.252 38.460 0.037 0.000 0.976 88 Y HN 0.299 nan 8.280 nan 0.000 0.505 89 D N -0.868 119.586 120.400 0.089 0.000 2.264 89 D HA -0.141 4.499 4.640 -0.001 0.000 0.208 89 D C 2.318 178.598 176.300 -0.034 0.000 0.966 89 D CA 1.402 55.408 54.000 0.010 0.000 0.864 89 D CB -0.339 40.502 40.800 0.069 0.000 0.933 89 D HN 0.479 nan 8.370 nan 0.000 0.499 90 S N -0.694 115.002 115.700 -0.008 0.000 2.527 90 S HA 0.037 4.506 4.470 -0.001 0.000 0.222 90 S C 0.916 175.529 174.600 0.021 0.000 0.985 90 S CA -0.178 58.028 58.200 0.010 0.000 0.921 90 S CB -0.072 63.145 63.200 0.028 0.000 0.772 90 S HN 0.075 nan 8.310 nan 0.000 0.529 91 L N 3.119 124.324 121.223 -0.029 0.000 2.379 91 L HA 0.387 4.726 4.340 -0.001 0.000 0.269 91 L C 0.434 177.245 176.870 -0.097 0.000 1.084 91 L CA -0.984 53.849 54.840 -0.011 0.000 0.802 91 L CB 0.625 42.660 42.059 -0.039 0.000 1.175 91 L HN 0.375 nan 8.230 nan 0.000 0.448 92 D N 1.424 121.783 120.400 -0.068 0.000 2.371 92 D HA 0.044 4.683 4.640 -0.001 0.000 0.242 92 D C 0.829 177.035 176.300 -0.157 0.000 1.218 92 D CA -0.088 53.852 54.000 -0.101 0.000 0.945 92 D CB 1.364 42.103 40.800 -0.102 0.000 1.137 92 D HN 0.591 nan 8.370 nan 0.000 0.464 93 A N 1.075 123.819 122.820 -0.126 0.000 1.908 93 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 93 A C 2.362 179.862 177.584 -0.140 0.000 1.181 93 A CA 1.643 53.617 52.037 -0.105 0.000 0.627 93 A CB -0.885 18.099 19.000 -0.027 0.000 0.818 93 A HN 0.462 nan 8.150 nan 0.000 0.445 94 V N -0.118 119.652 119.914 -0.239 0.000 2.270 94 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 94 V C 2.607 178.402 176.094 -0.498 0.000 1.043 94 V CA 2.210 64.212 62.300 -0.497 0.000 1.014 94 V CB -0.810 30.586 31.823 -0.711 0.000 0.645 94 V HN 0.531 nan 8.190 nan 0.000 0.447 95 R N 0.220 120.490 120.500 -0.384 0.000 2.120 95 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 95 R C 2.438 178.623 176.300 -0.192 0.000 1.123 95 R CA 1.305 57.221 56.100 -0.308 0.000 0.975 95 R CB -0.796 29.391 30.300 -0.188 0.000 0.866 95 R HN 0.606 nan 8.270 nan 0.000 0.446 96 G N 0.607 109.310 108.800 -0.162 0.000 2.442 96 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 96 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 96 G C 1.447 176.393 174.900 0.077 0.000 1.141 96 G CA 0.853 45.906 45.100 -0.079 0.000 0.763 96 G HN 0.337 nan 8.290 nan 0.000 0.554 97 C N 0.818 120.085 119.300 -0.054 0.000 2.422 97 C HA 0.182 4.642 4.460 -0.001 0.000 0.279 97 C C 3.499 178.407 174.990 -0.136 0.000 1.305 97 C CA 0.706 59.703 59.018 -0.035 0.000 1.757 97 C CB -0.904 26.860 27.740 0.040 0.000 1.962 97 C HN 0.577 nan 8.230 nan 0.000 0.499 98 A N -0.017 122.589 122.820 -0.357 0.000 1.930 98 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 98 A C 2.020 179.391 177.584 -0.355 0.000 1.175 98 A CA 1.472 53.141 52.037 -0.613 0.000 0.627 98 A CB -0.535 17.537 19.000 -1.547 0.000 0.815 98 A HN 0.497 nan 8.150 nan 0.000 0.443 99 L N -0.126 121.061 121.223 -0.060 0.000 2.056 99 L HA -0.035 4.305 4.340 -0.001 0.000 0.207 99 L C 2.182 179.108 176.870 0.093 0.000 1.078 99 L CA 1.556 56.537 54.840 0.236 0.000 0.749 99 L CB -0.374 41.914 42.059 0.382 0.000 0.901 99 L HN 0.423 nan 8.230 nan 0.000 0.433 100 I N -0.335 120.276 120.570 0.068 0.000 2.226 100 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 100 I C 2.372 178.507 176.117 0.029 0.000 1.100 100 I CA 1.261 62.568 61.300 0.012 0.000 1.374 100 I CB -0.623 37.362 38.000 -0.023 0.000 1.057 100 I HN 0.427 nan 8.210 nan 0.000 0.413 101 N N 1.428 120.130 118.700 0.003 0.000 2.036 101 N HA -0.215 4.524 4.740 -0.001 0.000 0.195 101 N C 1.963 177.534 175.510 0.101 0.000 1.037 101 N CA 1.890 54.964 53.050 0.040 0.000 0.855 101 N CB -0.135 38.371 38.487 0.032 0.000 1.033 101 N HN 0.279 nan 8.380 nan 0.000 0.423 102 M N -0.021 119.590 119.600 0.018 0.000 2.080 102 M HA -0.147 4.332 4.480 -0.001 0.000 0.260 102 M C 2.246 178.498 176.300 -0.080 0.000 1.068 102 M CA 1.185 56.410 55.300 -0.124 0.000 1.109 102 M CB -0.262 32.143 32.600 -0.325 0.000 1.342 102 M HN -0.047 nan 8.290 nan 0.000 0.405 103 V N -0.180 119.718 119.914 -0.027 0.000 2.407 103 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 103 V C 2.098 178.221 176.094 0.048 0.000 1.055 103 V CA 1.782 64.072 62.300 -0.018 0.000 1.049 103 V CB -0.776 31.031 31.823 -0.026 0.000 0.662 103 V HN 0.369 nan 8.190 nan 0.000 0.455 104 F N 0.538 120.469 119.950 -0.032 0.000 2.134 104 F HA -0.218 4.308 4.527 -0.002 0.000 0.299 104 F C 2.567 178.387 175.800 0.033 0.000 1.097 104 F CA 2.346 60.353 58.000 0.011 0.000 1.264 104 F CB -0.141 38.885 39.000 0.043 0.000 1.001 104 F HN 0.110 nan 8.300 nan 0.000 0.479 105 Q N 0.039 120.021 119.800 0.302 0.000 2.049 105 Q HA -0.166 4.173 4.340 -0.001 0.000 0.198 105 Q C 1.967 178.015 176.000 0.079 0.000 0.971 105 Q CA 1.982 57.917 55.803 0.221 0.000 0.833 105 Q CB -0.067 28.835 28.738 0.272 0.000 0.896 105 Q HN 0.608 nan 8.270 nan 0.000 0.434 106 M N -2.379 117.226 119.600 0.009 0.000 2.333 106 M HA 0.402 4.881 4.480 -0.001 0.000 0.257 106 M C 0.455 176.738 176.300 -0.029 0.000 1.078 106 M CA 0.509 55.803 55.300 -0.009 0.000 1.005 106 M CB 1.305 33.888 32.600 -0.027 0.000 1.444 106 M HN 0.102 nan 8.290 nan 0.000 0.496 107 G N 2.229 110.998 108.800 -0.051 0.000 2.705 107 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.686 107 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.686 107 G C -0.047 174.825 174.900 -0.047 0.000 1.285 107 G CA 0.062 45.128 45.100 -0.057 0.000 0.800 107 G HN 0.598 nan 8.290 nan 0.000 0.611 108 E N -0.259 119.914 120.200 -0.045 0.000 2.070 108 E HA -0.181 4.168 4.350 -0.001 0.000 0.197 108 E C 2.414 179.003 176.600 -0.018 0.000 1.004 108 E CA 2.255 58.633 56.400 -0.037 0.000 0.805 108 E CB -0.253 29.425 29.700 -0.036 0.000 0.744 108 E HN 0.610 nan 8.360 nan 0.000 0.451 109 T N -0.072 114.475 114.554 -0.011 0.000 2.746 109 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 109 T C 1.623 176.342 174.700 0.032 0.000 1.039 109 T CA 1.267 63.371 62.100 0.007 0.000 1.142 109 T CB -0.673 68.196 68.868 0.002 0.000 0.866 109 T HN 0.465 nan 8.240 nan 0.000 0.444 110 G N 1.067 109.886 108.800 0.031 0.000 2.459 110 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 110 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 110 G C 1.688 176.669 174.900 0.135 0.000 1.183 110 G CA 1.145 46.293 45.100 0.080 0.000 0.776 110 G HN 0.454 nan 8.290 nan 0.000 0.552 111 V N 1.604 121.521 119.914 0.005 0.000 2.427 111 V HA -0.074 4.045 4.120 -0.001 0.000 0.248 111 V C 3.291 179.421 176.094 0.060 0.000 1.051 111 V CA 1.773 64.019 62.300 -0.091 0.000 1.048 111 V CB -0.874 30.822 31.823 -0.211 0.000 0.666 111 V HN 0.478 nan 8.190 nan 0.000 0.456 112 A N 0.833 123.685 122.820 0.054 0.000 2.070 112 A HA -0.076 4.244 4.320 -0.001 0.000 0.220 112 A C 2.291 179.937 177.584 0.104 0.000 1.159 112 A CA 1.661 53.735 52.037 0.061 0.000 0.656 112 A CB -0.944 18.075 19.000 0.033 0.000 0.800 112 A HN 0.557 nan 8.150 nan 0.000 0.453 113 G N -1.949 106.940 108.800 0.149 0.000 2.679 113 G HA2 0.034 3.993 3.960 -0.001 0.000 0.212 113 G HA3 0.034 3.993 3.960 -0.001 0.000 0.212 113 G C 0.548 175.520 174.900 0.120 0.000 1.137 113 G CA -0.020 45.148 45.100 0.114 0.000 0.787 113 G HN 0.464 nan 8.290 nan 0.000 0.534 114 F N 2.176 122.108 119.950 -0.030 0.000 2.783 114 F HA 0.149 4.674 4.527 -0.003 0.000 0.338 114 F C 2.039 177.820 175.800 -0.032 0.000 1.178 114 F CA -0.476 57.506 58.000 -0.030 0.000 1.343 114 F CB -0.120 38.847 39.000 -0.054 0.000 1.496 114 F HN -0.030 nan 8.300 nan 0.000 0.583 115 T N -0.526 114.079 114.554 0.085 0.000 2.592 115 T HA -0.293 4.056 4.350 -0.001 0.000 0.267 115 T C 1.974 176.691 174.700 0.029 0.000 1.060 115 T CA 1.835 63.962 62.100 0.044 0.000 1.167 115 T CB -0.136 68.740 68.868 0.013 0.000 0.863 115 T HN 0.397 nan 8.240 nan 0.000 0.431 116 N N 0.883 119.591 118.700 0.014 0.000 2.166 116 N HA -0.025 4.714 4.740 -0.001 0.000 0.186 116 N C 2.218 177.734 175.510 0.010 0.000 1.019 116 N CA 1.082 54.134 53.050 0.002 0.000 0.856 116 N CB -0.483 37.998 38.487 -0.010 0.000 0.993 116 N HN 0.314 nan 8.380 nan 0.000 0.426 117 S N 1.354 117.083 115.700 0.049 0.000 2.368 117 S HA 0.055 4.524 4.470 -0.001 0.000 0.224 117 S C 2.186 176.772 174.600 -0.023 0.000 1.029 117 S CA 0.507 58.728 58.200 0.035 0.000 0.988 117 S CB -0.214 63.064 63.200 0.131 0.000 0.838 117 S HN 0.228 nan 8.310 nan 0.000 0.462 118 L N 1.227 122.454 121.223 0.006 0.000 2.042 118 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 118 L C 2.772 179.626 176.870 -0.028 0.000 1.076 118 L CA 1.469 56.298 54.840 -0.019 0.000 0.749 118 L CB -0.490 41.579 42.059 0.017 0.000 0.893 118 L HN 0.284 nan 8.230 nan 0.000 0.432 119 R N 0.366 120.853 120.500 -0.022 0.000 2.081 119 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 119 R C 2.303 178.563 176.300 -0.067 0.000 1.131 119 R CA 1.576 57.654 56.100 -0.036 0.000 0.960 119 R CB -0.180 30.103 30.300 -0.029 0.000 0.856 119 R HN 0.287 nan 8.270 nan 0.000 0.436 120 M N 0.507 120.064 119.600 -0.071 0.000 2.159 120 M HA -0.157 4.323 4.480 -0.001 0.000 0.263 120 M C 2.236 178.439 176.300 -0.161 0.000 1.063 120 M CA 1.487 56.722 55.300 -0.109 0.000 1.110 120 M CB -0.143 32.410 32.600 -0.078 0.000 1.374 120 M HN 0.209 nan 8.290 nan 0.000 0.411 121 L N -0.424 120.732 121.223 -0.111 0.000 2.056 121 L HA -0.232 4.108 4.340 -0.001 0.000 0.207 121 L C 2.608 179.421 176.870 -0.095 0.000 1.078 121 L CA 1.400 56.203 54.840 -0.062 0.000 0.749 121 L CB -0.644 41.390 42.059 -0.041 0.000 0.901 121 L HN 0.375 nan 8.230 nan 0.000 0.433 122 Q N -0.032 119.725 119.800 -0.071 0.000 2.170 122 Q HA -0.248 4.092 4.340 -0.001 0.000 0.203 122 Q C 2.041 177.963 176.000 -0.129 0.000 0.976 122 Q CA 1.474 57.242 55.803 -0.059 0.000 0.858 122 Q CB 0.091 28.809 28.738 -0.034 0.000 0.907 122 Q HN 0.499 nan 8.270 nan 0.000 0.433 123 Q N -0.301 119.389 119.800 -0.185 0.000 2.444 123 Q HA 0.007 4.346 4.340 -0.001 0.000 0.206 123 Q C -0.380 175.390 176.000 -0.383 0.000 0.948 123 Q CA 0.275 55.946 55.803 -0.221 0.000 0.946 123 Q CB 0.439 29.068 28.738 -0.181 0.000 1.027 123 Q HN 0.220 nan 8.270 nan 0.000 0.513 124 K N -0.043 119.976 120.400 -0.636 0.000 3.230 124 K HA -0.200 4.120 4.320 -0.001 0.000 0.285 124 K C -0.659 175.102 176.600 -1.398 0.000 1.196 124 K CA 0.533 55.998 56.287 -1.369 0.000 0.838 124 K CB -1.252 30.752 32.500 -0.827 0.000 1.262 124 K HN 0.219 nan 8.250 nan 0.000 0.492 125 R N 0.373 120.388 120.500 -0.808 0.000 3.657 125 R HA 0.096 4.435 4.340 -0.001 0.000 0.220 125 R C 0.762 176.905 176.300 -0.262 0.000 1.548 125 R CA -0.320 55.505 56.100 -0.459 0.000 1.465 125 R CB -0.282 29.870 30.300 -0.246 0.000 1.330 125 R HN 0.274 nan 8.270 nan 0.000 0.707 126 W N 0.641 121.938 121.300 -0.004 0.000 2.302 126 W HA -0.248 4.412 4.660 0.000 0.000 0.320 126 W C 1.258 177.785 176.519 0.014 0.000 1.241 126 W CA 0.584 57.935 57.345 0.010 0.000 1.264 126 W CB -0.124 29.352 29.460 0.026 0.000 1.154 126 W HN 0.357 nan 8.180 nan 0.000 0.483 127 D N 0.073 120.607 120.400 0.224 0.000 2.144 127 D HA -0.143 4.496 4.640 -0.001 0.000 0.200 127 D C 1.818 178.165 176.300 0.078 0.000 0.978 127 D CA 1.518 55.597 54.000 0.132 0.000 0.833 127 D CB -0.535 40.319 40.800 0.091 0.000 0.961 127 D HN 0.308 nan 8.370 nan 0.000 0.470 128 E N 0.443 120.667 120.200 0.040 0.000 2.072 128 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 128 E C 2.090 178.702 176.600 0.021 0.000 0.985 128 E CA 0.947 57.354 56.400 0.012 0.000 0.801 128 E CB -0.048 29.638 29.700 -0.023 0.000 0.750 128 E HN 0.197 nan 8.360 nan 0.000 0.452 129 A N 1.495 124.335 122.820 0.033 0.000 1.933 129 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 129 A C 2.389 180.013 177.584 0.067 0.000 1.175 129 A CA 1.655 53.710 52.037 0.031 0.000 0.628 129 A CB -0.668 18.345 19.000 0.022 0.000 0.814 129 A HN 0.294 nan 8.150 nan 0.000 0.444 130 A N -0.538 122.346 122.820 0.107 0.000 1.877 130 A HA -0.031 4.288 4.320 -0.001 0.000 0.216 130 A C 2.245 179.867 177.584 0.064 0.000 1.186 130 A CA 1.871 53.981 52.037 0.123 0.000 0.620 130 A CB -0.993 18.088 19.000 0.136 0.000 0.822 130 A HN 0.396 nan 8.150 nan 0.000 0.443 131 V N 1.135 121.068 119.914 0.032 0.000 2.295 131 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 131 V C 2.523 178.610 176.094 -0.012 0.000 1.049 131 V CA 2.168 64.460 62.300 -0.013 0.000 1.024 131 V CB -0.959 30.859 31.823 -0.009 0.000 0.648 131 V HN 0.746 nan 8.190 nan 0.000 0.447 132 N N 0.209 118.922 118.700 0.021 0.000 2.084 132 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 132 N C 1.924 177.491 175.510 0.096 0.000 1.030 132 N CA 1.580 54.652 53.050 0.036 0.000 0.849 132 N CB -0.108 38.400 38.487 0.034 0.000 1.012 132 N HN 0.424 nan 8.380 nan 0.000 0.423 133 L N 0.815 122.137 121.223 0.165 0.000 2.079 133 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 133 L C 2.486 179.556 176.870 0.334 0.000 1.081 133 L CA 1.191 56.246 54.840 0.359 0.000 0.752 133 L CB -0.381 41.920 42.059 0.402 0.000 0.896 133 L HN 0.195 nan 8.230 nan 0.000 0.433 134 A N -0.564 122.281 122.820 0.040 0.000 2.119 134 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 134 A C 1.303 178.758 177.584 -0.216 0.000 1.153 134 A CA 0.746 52.575 52.037 -0.346 0.000 0.692 134 A CB -0.246 18.313 19.000 -0.735 0.000 0.799 134 A HN 0.263 nan 8.150 nan 0.000 0.458 135 K N 1.774 122.152 120.400 -0.037 0.000 2.518 135 K HA 0.245 4.564 4.320 -0.001 0.000 0.244 135 K C -0.626 176.012 176.600 0.064 0.000 1.232 135 K CA 0.172 56.458 56.287 -0.002 0.000 1.189 135 K CB -0.080 32.409 32.500 -0.018 0.000 1.737 135 K HN 0.508 nan 8.250 nan 0.000 0.333 136 S N -1.108 114.688 115.700 0.159 0.000 2.570 136 S HA 0.293 4.762 4.470 -0.001 0.000 0.270 136 S C 0.571 175.326 174.600 0.258 0.000 1.149 136 S CA -1.163 57.162 58.200 0.209 0.000 0.837 136 S CB 2.056 65.509 63.200 0.421 0.000 1.124 136 S HN 0.469 nan 8.310 nan 0.000 0.465 137 R N -0.224 120.408 120.500 0.219 0.000 2.096 137 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 137 R C 1.835 178.309 176.300 0.290 0.000 1.127 137 R CA 1.941 58.163 56.100 0.203 0.000 0.968 137 R CB -0.493 29.904 30.300 0.162 0.000 0.861 137 R HN 0.796 nan 8.270 nan 0.000 0.440 138 W N 0.852 122.274 121.300 0.204 0.000 2.302 138 W HA -0.327 4.333 4.660 -0.000 0.000 0.320 138 W C 1.927 178.570 176.519 0.206 0.000 1.241 138 W CA 2.056 59.537 57.345 0.228 0.000 1.264 138 W CB -1.092 28.574 29.460 0.344 0.000 1.154 138 W HN 0.211 nan 8.180 nan 0.000 0.483 139 Y N 1.518 121.784 120.300 -0.057 0.000 2.181 139 Y HA -0.243 4.306 4.550 -0.001 0.000 0.288 139 Y C 2.162 177.963 175.900 -0.164 0.000 1.146 139 Y CA 2.748 60.657 58.100 -0.320 0.000 1.164 139 Y CB -0.983 37.404 38.460 -0.120 0.000 0.982 139 Y HN 0.055 nan 8.280 nan 0.000 0.515 140 N N -0.717 118.028 118.700 0.074 0.000 2.309 140 N HA -0.157 4.582 4.740 -0.001 0.000 0.182 140 N C 1.594 177.062 175.510 -0.070 0.000 1.018 140 N CA 1.174 54.225 53.050 0.002 0.000 0.876 140 N CB -0.015 38.530 38.487 0.098 0.000 0.972 140 N HN 0.377 nan 8.380 nan 0.000 0.434 141 Q N -0.541 119.234 119.800 -0.041 0.000 2.204 141 Q HA 0.069 4.408 4.340 -0.001 0.000 0.198 141 Q C 0.480 176.427 176.000 -0.088 0.000 0.946 141 Q CA 1.010 56.794 55.803 -0.033 0.000 0.859 141 Q CB 0.220 28.982 28.738 0.040 0.000 0.946 141 Q HN 0.402 nan 8.270 nan 0.000 0.474 142 T N -1.660 112.796 114.554 -0.165 0.000 3.504 142 T HA 0.272 4.621 4.350 -0.001 0.000 0.286 142 T C -2.243 172.226 174.700 -0.384 0.000 1.530 142 T CA -1.507 60.477 62.100 -0.194 0.000 1.652 142 T CB 1.286 70.105 68.868 -0.081 0.000 0.895 142 T HN -0.105 nan 8.240 nan 0.000 0.674 143 P HA -0.118 nan 4.420 nan 0.000 0.215 143 P C 1.166 178.188 177.300 -0.465 0.000 1.153 143 P CA 1.177 63.861 63.100 -0.693 0.000 0.853 143 P CB 0.221 31.533 31.700 -0.647 0.000 0.788 144 N N -0.370 118.160 118.700 -0.283 0.000 2.084 144 N HA -0.133 4.606 4.740 -0.001 0.000 0.190 144 N C 2.023 177.430 175.510 -0.173 0.000 1.030 144 N CA 0.940 53.874 53.050 -0.192 0.000 0.849 144 N CB -0.846 37.560 38.487 -0.135 0.000 1.012 144 N HN 0.105 nan 8.380 nan 0.000 0.423 145 R N 0.670 121.078 120.500 -0.153 0.000 2.066 145 R HA 0.003 4.343 4.340 -0.001 0.000 0.232 145 R C 1.894 178.137 176.300 -0.096 0.000 1.131 145 R CA 1.344 57.403 56.100 -0.068 0.000 0.955 145 R CB -0.350 29.962 30.300 0.021 0.000 0.851 145 R HN 0.202 nan 8.270 nan 0.000 0.432 146 A N 1.379 123.986 122.820 -0.355 0.000 1.940 146 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 146 A C 2.054 179.527 177.584 -0.185 0.000 1.176 146 A CA 1.706 53.354 52.037 -0.649 0.000 0.631 146 A CB -0.336 17.908 19.000 -1.260 0.000 0.814 146 A HN 0.344 nan 8.150 nan 0.000 0.446 147 K N -0.741 119.582 120.400 -0.128 0.000 2.097 147 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 147 K C 2.314 178.924 176.600 0.018 0.000 1.049 147 K CA 1.404 57.702 56.287 0.019 0.000 0.933 147 K CB -0.168 32.323 32.500 -0.015 0.000 0.717 147 K HN 0.413 nan 8.250 nan 0.000 0.442 148 R N 0.325 120.799 120.500 -0.044 0.000 2.075 148 R HA -0.077 4.263 4.340 -0.001 0.000 0.232 148 R C 2.287 178.652 176.300 0.108 0.000 1.126 148 R CA 1.138 57.185 56.100 -0.088 0.000 0.963 148 R CB -0.323 29.755 30.300 -0.369 0.000 0.858 148 R HN 0.014 nan 8.270 nan 0.000 0.435 149 V N 1.337 121.368 119.914 0.196 0.000 2.307 149 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 149 V C 2.250 178.480 176.094 0.226 0.000 1.045 149 V CA 1.622 64.066 62.300 0.239 0.000 1.024 149 V CB -0.349 31.727 31.823 0.423 0.000 0.651 149 V HN 0.253 nan 8.190 nan 0.000 0.449 150 I N 0.055 120.837 120.570 0.354 0.000 2.226 150 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 150 I C 2.520 178.792 176.117 0.257 0.000 1.100 150 I CA 1.776 63.325 61.300 0.414 0.000 1.374 150 I CB -0.606 37.590 38.000 0.328 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N -0.069 114.573 114.554 0.147 0.000 2.833 151 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 151 T C 1.887 176.602 174.700 0.025 0.000 1.054 151 T CA 1.873 64.020 62.100 0.079 0.000 1.135 151 T CB -0.255 68.640 68.868 0.045 0.000 0.869 151 T HN 0.384 nan 8.240 nan 0.000 0.466 152 T N 1.316 115.871 114.554 0.001 0.000 2.777 152 T HA 0.038 4.387 4.350 -0.001 0.000 0.266 152 T C 1.584 176.154 174.700 -0.218 0.000 1.040 152 T CA 0.935 62.939 62.100 -0.159 0.000 1.141 152 T CB -0.488 68.252 68.868 -0.214 0.000 0.868 152 T HN 0.385 nan 8.240 nan 0.000 0.444 153 F N 1.019 120.912 119.950 -0.095 0.000 2.171 153 F HA -0.015 4.512 4.527 -0.001 0.000 0.300 153 F C 2.786 178.440 175.800 -0.244 0.000 1.090 153 F CA 0.825 58.739 58.000 -0.142 0.000 1.293 153 F CB -0.067 38.958 39.000 0.043 0.000 1.013 153 F HN -0.037 nan 8.300 nan 0.000 0.486 154 R N 0.154 120.714 120.500 0.100 0.000 2.075 154 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 154 R C 2.170 178.365 176.300 -0.176 0.000 1.126 154 R CA 2.010 58.132 56.100 0.037 0.000 0.963 154 R CB -0.382 29.981 30.300 0.105 0.000 0.858 154 R HN 0.340 nan 8.270 nan 0.000 0.435 155 T N -4.415 110.026 114.554 -0.189 0.000 3.015 155 T HA 0.194 4.543 4.350 -0.001 0.000 0.250 155 T C 1.268 175.775 174.700 -0.321 0.000 1.057 155 T CA 0.521 62.491 62.100 -0.216 0.000 1.066 155 T CB 0.671 69.470 68.868 -0.115 0.000 0.959 155 T HN 0.395 nan 8.240 nan 0.000 0.488 156 G N 1.748 110.302 108.800 -0.411 0.000 2.153 156 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.252 156 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.252 156 G C 0.243 174.904 174.900 -0.399 0.000 0.994 156 G CA 0.860 45.691 45.100 -0.447 0.000 0.698 156 G HN 1.278 nan 8.290 nan 0.000 0.521 157 T N -4.722 109.622 114.554 -0.351 0.000 2.888 157 T HA 0.590 4.940 4.350 -0.001 0.000 0.288 157 T C 0.406 174.918 174.700 -0.313 0.000 1.063 157 T CA -0.480 61.447 62.100 -0.289 0.000 1.010 157 T CB 1.382 70.189 68.868 -0.101 0.000 1.214 157 T HN 0.281 nan 8.240 nan 0.000 0.533 158 W N 0.252 121.552 121.300 0.000 0.000 3.330 158 W HA 0.236 4.895 4.660 -0.001 0.000 0.348 158 W C 0.974 177.552 176.519 0.098 0.000 1.205 158 W CA -0.561 56.816 57.345 0.053 0.000 1.841 158 W CB 0.085 29.558 29.460 0.021 0.000 1.084 158 W HN 0.738 nan 8.180 nan 0.000 0.665 159 D N 0.979 121.508 120.400 0.214 0.000 2.170 159 D HA -0.258 4.381 4.640 -0.001 0.000 0.193 159 D C 2.195 178.574 176.300 0.131 0.000 1.004 159 D CA 1.935 56.021 54.000 0.144 0.000 0.860 159 D CB -0.656 40.185 40.800 0.068 0.000 0.931 159 D HN 0.211 nan 8.370 nan 0.000 0.448 160 A N -0.654 122.245 122.820 0.132 0.000 2.172 160 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 160 A C 1.358 178.857 177.584 -0.143 0.000 1.154 160 A CA 0.776 52.804 52.037 -0.015 0.000 0.701 160 A CB -0.546 18.410 19.000 -0.074 0.000 0.789 160 A HN 0.305 nan 8.150 nan 0.000 0.465 161 Y N -0.897 119.479 120.300 0.126 0.000 2.467 161 Y HA 0.234 4.783 4.550 -0.001 0.000 0.250 161 Y C 0.971 176.901 175.900 0.051 0.000 1.155 161 Y CA -0.153 58.004 58.100 0.096 0.000 1.249 161 Y CB 0.509 39.052 38.460 0.139 0.000 1.146 161 Y HN -0.031 nan 8.280 nan 0.000 0.524 162 K N 1.696 122.195 120.400 0.164 0.000 2.249 162 K HA 0.256 4.575 4.320 -0.001 0.000 0.280 162 K C 0.541 177.168 176.600 0.045 0.000 1.033 162 K CA 0.973 57.317 56.287 0.096 0.000 0.946 162 K CB 0.295 32.852 32.500 0.095 0.000 1.005 162 K HN 0.497 nan 8.250 nan 0.000 0.469 163 N N 2.661 121.379 118.700 0.029 0.000 2.862 163 N HA -0.143 4.596 4.740 -0.001 0.000 0.246 163 N C -0.689 174.823 175.510 0.002 0.000 1.111 163 N CA 1.197 54.253 53.050 0.011 0.000 0.688 163 N CB -2.016 36.475 38.487 0.006 0.000 1.018 163 N HN 0.423 nan 8.380 nan 0.000 0.556 164 L N 0.000 121.229 121.223 0.010 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.842 54.840 0.003 0.000 0.813 164 L CB 0.000 42.067 42.059 0.013 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502