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 1l07_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGFWDA 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 0.000 175.836 176.300 -0.774 0.000 1.140 1 M CA 0.000 54.803 55.300 -0.828 0.000 0.988 1 M CB 0.000 31.707 32.600 -1.488 0.000 1.302 2 N N 2.471 120.844 118.700 -0.545 0.000 2.831 2 N HA 0.517 5.256 4.740 -0.003 0.000 0.276 2 N C 0.025 175.414 175.510 -0.201 0.000 1.416 2 N CA -0.905 52.014 53.050 -0.219 0.000 0.799 2 N CB 0.515 38.987 38.487 -0.025 0.000 1.554 2 N HN 0.609 nan 8.380 nan 0.000 0.541 3 I N -0.436 120.093 120.570 -0.069 0.000 2.248 3 I HA -0.091 4.077 4.170 -0.003 0.000 0.248 3 I C 1.129 177.058 176.117 -0.314 0.000 1.107 3 I CA 1.495 62.676 61.300 -0.199 0.000 1.373 3 I CB -0.492 37.344 38.000 -0.273 0.000 1.055 3 I HN 0.618 nan 8.210 nan 0.000 0.418 4 F N 0.652 120.498 119.950 -0.173 0.000 2.206 4 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 4 F C 2.463 178.286 175.800 0.038 0.000 1.090 4 F CA 1.507 59.423 58.000 -0.139 0.000 1.323 4 F CB -0.568 38.326 39.000 -0.177 0.000 1.028 4 F HN 0.100 nan 8.300 nan 0.000 0.492 5 E N -0.120 120.140 120.200 0.100 0.000 2.106 5 E HA -0.232 4.116 4.350 -0.003 0.000 0.192 5 E C 2.202 178.759 176.600 -0.072 0.000 0.984 5 E CA 1.134 57.534 56.400 -0.000 0.000 0.806 5 E CB -0.237 29.388 29.700 -0.125 0.000 0.750 5 E HN 0.402 nan 8.360 nan 0.000 0.458 6 M N 0.683 120.154 119.600 -0.215 0.000 2.067 6 M HA -0.182 4.297 4.480 -0.003 0.000 0.260 6 M C 2.093 178.337 176.300 -0.094 0.000 1.069 6 M CA 1.529 56.631 55.300 -0.330 0.000 1.117 6 M CB 0.000 32.354 32.600 -0.410 0.000 1.334 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.134 121.054 121.223 -0.058 0.000 2.201 7 L HA -0.182 4.157 4.340 -0.003 0.000 0.212 7 L C 2.589 179.465 176.870 0.009 0.000 1.105 7 L CA 1.304 56.121 54.840 -0.038 0.000 0.775 7 L CB -0.552 41.414 42.059 -0.155 0.000 0.913 7 L HN 0.408 nan 8.230 nan 0.000 0.440 8 R N 0.463 121.012 120.500 0.082 0.000 2.193 8 R HA -0.077 4.262 4.340 -0.003 0.000 0.213 8 R C 2.003 178.308 176.300 0.009 0.000 1.055 8 R CA 1.100 57.191 56.100 -0.016 0.000 0.995 8 R CB -0.318 29.994 30.300 0.021 0.000 0.893 8 R HN 0.246 nan 8.270 nan 0.000 0.459 9 I N 1.150 121.762 120.570 0.069 0.000 2.202 9 I HA -0.219 3.949 4.170 -0.003 0.000 0.242 9 I C 1.413 177.596 176.117 0.109 0.000 1.091 9 I CA 1.430 62.795 61.300 0.109 0.000 1.368 9 I CB -0.204 37.925 38.000 0.215 0.000 1.058 9 I HN 0.200 nan 8.210 nan 0.000 0.410 10 D N 0.198 120.687 120.400 0.149 0.000 2.183 10 D HA -0.118 4.520 4.640 -0.003 0.000 0.203 10 D C 2.081 178.440 176.300 0.097 0.000 0.969 10 D CA 1.022 55.108 54.000 0.143 0.000 0.842 10 D CB 0.026 40.948 40.800 0.203 0.000 0.957 10 D HN 0.332 nan 8.370 nan 0.000 0.484 11 E N -0.309 119.926 120.200 0.059 0.000 2.330 11 E HA 0.248 4.596 4.350 -0.003 0.000 0.200 11 E C 1.314 177.925 176.600 0.019 0.000 0.922 11 E CA 0.569 57.013 56.400 0.075 0.000 0.935 11 E CB 0.919 30.660 29.700 0.068 0.000 0.917 11 E HN 0.176 nan 8.360 nan 0.000 0.491 12 G N 1.463 110.242 108.800 -0.035 0.000 2.728 12 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.294 12 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.294 12 G C -1.136 173.706 174.900 -0.097 0.000 1.342 12 G CA -0.203 44.855 45.100 -0.069 0.000 0.866 12 G HN 0.153 nan 8.290 nan 0.000 0.534 13 L N 0.135 121.297 121.223 -0.101 0.000 2.439 13 L HA 0.871 5.209 4.340 -0.003 0.000 0.270 13 L C -0.201 176.618 176.870 -0.085 0.000 0.972 13 L CA -0.723 54.068 54.840 -0.082 0.000 0.836 13 L CB 1.606 43.625 42.059 -0.067 0.000 1.255 13 L HN 0.771 nan 8.230 nan 0.000 0.404 14 R N 5.929 126.399 120.500 -0.050 0.000 2.538 14 R HA 0.442 4.780 4.340 -0.003 0.000 0.292 14 R C -0.182 176.165 176.300 0.077 0.000 1.008 14 R CA -0.615 55.457 56.100 -0.048 0.000 0.896 14 R CB 1.881 32.031 30.300 -0.250 0.000 1.187 14 R HN 0.760 nan 8.270 nan 0.000 0.440 15 L N 1.112 122.367 121.223 0.053 0.000 2.592 15 L HA 0.186 4.525 4.340 -0.003 0.000 0.227 15 L C 0.449 177.369 176.870 0.083 0.000 1.127 15 L CA 0.431 55.310 54.840 0.065 0.000 0.884 15 L CB -0.084 41.996 42.059 0.034 0.000 1.065 15 L HN 0.281 nan 8.230 nan 0.000 0.457 16 K N 0.637 121.106 120.400 0.115 0.000 2.318 16 K HA 0.460 4.778 4.320 -0.003 0.000 0.249 16 K C -0.323 176.397 176.600 0.199 0.000 0.942 16 K CA -0.580 55.779 56.287 0.120 0.000 0.808 16 K CB 1.526 34.080 32.500 0.090 0.000 1.189 16 K HN -0.135 nan 8.250 nan 0.000 0.428 17 I N 5.225 125.878 120.570 0.138 0.000 2.845 17 I HA -0.032 4.136 4.170 -0.003 0.000 0.296 17 I C -0.118 176.149 176.117 0.249 0.000 1.216 17 I CA 0.547 61.929 61.300 0.137 0.000 1.438 17 I CB -0.119 37.895 38.000 0.024 0.000 1.342 17 I HN 0.640 nan 8.210 nan 0.000 0.577 18 Y N 4.185 124.586 120.300 0.169 0.000 2.644 18 Y HA 0.653 5.201 4.550 -0.003 0.000 0.338 18 Y C -1.219 174.793 175.900 0.186 0.000 1.119 18 Y CA -1.570 56.626 58.100 0.160 0.000 1.060 18 Y CB 0.979 39.495 38.460 0.093 0.000 1.294 18 Y HN 0.276 nan 8.280 nan 0.000 0.472 19 K N 1.611 122.118 120.400 0.178 0.000 2.159 19 K HA 0.232 4.551 4.320 -0.003 0.000 0.266 19 K C -1.174 175.483 176.600 0.096 0.000 0.975 19 K CA -0.828 55.450 56.287 -0.014 0.000 0.865 19 K CB 1.237 33.675 32.500 -0.104 0.000 1.087 19 K HN 0.675 nan 8.250 nan 0.000 0.446 20 D N 0.766 121.157 120.400 -0.015 0.000 2.351 20 D HA -0.105 4.533 4.640 -0.003 0.000 0.232 20 D C 0.937 177.251 176.300 0.023 0.000 1.275 20 D CA 0.923 54.947 54.000 0.042 0.000 0.882 20 D CB 0.547 41.324 40.800 -0.039 0.000 1.221 20 D HN 0.430 nan 8.370 nan 0.000 0.485 21 T N 0.352 114.932 114.554 0.043 0.000 2.929 21 T HA -0.143 4.206 4.350 -0.003 0.000 0.271 21 T C 1.343 175.996 174.700 -0.079 0.000 1.085 21 T CA 1.028 63.130 62.100 0.003 0.000 1.125 21 T CB -0.091 68.795 68.868 0.030 0.000 0.874 21 T HN 0.374 nan 8.240 nan 0.000 0.494 22 E N -0.266 119.841 120.200 -0.156 0.000 2.478 22 E HA 0.210 4.558 4.350 -0.003 0.000 0.194 22 E C 1.480 177.707 176.600 -0.621 0.000 1.045 22 E CA 0.163 56.338 56.400 -0.375 0.000 0.868 22 E CB 0.081 29.575 29.700 -0.344 0.000 0.885 22 E HN 0.515 nan 8.360 nan 0.000 0.505 23 G N 0.534 109.082 108.800 -0.420 0.000 2.157 23 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.248 23 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.248 23 G C -0.193 174.459 174.900 -0.414 0.000 0.979 23 G CA 0.020 44.887 45.100 -0.389 0.000 0.650 23 G HN 0.295 nan 8.290 nan 0.000 0.529 24 Y N -0.612 119.581 120.300 -0.179 0.000 2.320 24 Y HA 0.572 5.121 4.550 -0.003 0.000 0.324 24 Y C 1.000 176.755 175.900 -0.241 0.000 1.190 24 Y CA -1.421 56.545 58.100 -0.222 0.000 1.215 24 Y CB 0.783 39.172 38.460 -0.119 0.000 1.221 24 Y HN 0.150 nan 8.280 nan 0.000 0.486 25 Y N 1.771 122.123 120.300 0.087 0.000 2.650 25 Y HA 0.119 4.667 4.550 -0.003 0.000 0.331 25 Y C 0.407 176.218 175.900 -0.148 0.000 1.165 25 Y CA 0.291 58.359 58.100 -0.053 0.000 1.473 25 Y CB 0.344 38.793 38.460 -0.019 0.000 1.224 25 Y HN 0.544 nan 8.280 nan 0.000 0.533 26 T N 4.888 119.337 114.554 -0.175 0.000 2.864 26 T HA 0.654 5.003 4.350 -0.003 0.000 0.299 26 T C -1.222 173.256 174.700 -0.370 0.000 1.166 26 T CA -0.730 61.151 62.100 -0.365 0.000 1.007 26 T CB 2.139 70.590 68.868 -0.695 0.000 1.219 26 T HN 0.532 nan 8.240 nan 0.000 0.506 27 I N -0.290 120.248 120.570 -0.054 0.000 3.102 27 I HA 0.605 4.773 4.170 -0.003 0.000 0.310 27 I C 0.493 176.789 176.117 0.299 0.000 1.246 27 I CA 0.286 61.693 61.300 0.178 0.000 0.979 27 I CB 1.676 39.757 38.000 0.136 0.000 1.267 27 I HN 0.932 nan 8.210 nan 0.000 0.451 28 G N 4.416 113.388 108.800 0.286 0.000 2.509 28 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.259 28 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.259 28 G C -0.223 174.767 174.900 0.150 0.000 1.169 28 G CA 0.180 45.384 45.100 0.174 0.000 0.953 28 G HN 0.718 nan 8.290 nan 0.000 0.563 29 I N 2.762 123.366 120.570 0.056 0.000 2.234 29 I HA 0.474 4.642 4.170 -0.003 0.000 0.287 29 I C 1.436 177.658 176.117 0.175 0.000 1.131 29 I CA 0.950 62.196 61.300 -0.090 0.000 1.335 29 I CB 0.186 37.765 38.000 -0.701 0.000 1.511 29 I HN 1.869 nan 8.210 nan 0.000 0.588 30 G N 2.584 111.566 108.800 0.304 0.000 2.198 30 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.260 30 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.260 30 G C 0.188 175.234 174.900 0.242 0.000 1.025 30 G CA -0.042 45.276 45.100 0.365 0.000 0.769 30 G HN 0.728 nan 8.290 nan 0.000 0.507 31 H N -0.237 118.919 119.070 0.144 0.000 2.969 31 H HA 0.506 5.061 4.556 -0.003 0.000 0.269 31 H C 0.804 176.126 175.328 -0.010 0.000 1.223 31 H CA -0.804 55.275 56.048 0.050 0.000 1.400 31 H CB 0.167 29.979 29.762 0.082 0.000 1.500 31 H HN 0.375 nan 8.280 nan 0.000 0.486 32 L N 5.390 126.385 121.223 -0.380 0.000 2.559 32 L HA -0.005 4.334 4.340 -0.003 0.000 0.274 32 L C -0.113 176.580 176.870 -0.294 0.000 1.205 32 L CA 0.605 55.282 54.840 -0.272 0.000 0.907 32 L CB 0.217 42.125 42.059 -0.253 0.000 1.153 32 L HN 0.829 nan 8.230 nan 0.000 0.490 33 L N 3.105 124.272 121.223 -0.094 0.000 2.200 33 L HA 0.244 4.583 4.340 -0.003 0.000 0.200 33 L C 0.895 177.745 176.870 -0.034 0.000 1.072 33 L CA 0.697 55.530 54.840 -0.012 0.000 0.787 33 L CB -0.115 41.978 42.059 0.057 0.000 0.957 33 L HN 0.768 nan 8.230 nan 0.000 0.459 34 T N -1.751 112.792 114.554 -0.019 0.000 2.889 34 T HA 0.244 4.592 4.350 -0.003 0.000 0.315 34 T C -0.226 174.400 174.700 -0.124 0.000 1.291 34 T CA -0.639 61.433 62.100 -0.046 0.000 1.028 34 T CB 1.694 70.577 68.868 0.025 0.000 1.235 34 T HN -0.028 nan 8.240 nan 0.000 0.491 35 K N 1.147 121.393 120.400 -0.256 0.000 2.404 35 K HA 0.179 4.498 4.320 -0.003 0.000 0.194 35 K C 0.834 177.376 176.600 -0.096 0.000 1.023 35 K CA -0.096 55.890 56.287 -0.502 0.000 1.094 35 K CB 0.410 32.507 32.500 -0.672 0.000 0.841 35 K HN 0.459 nan 8.250 nan 0.000 0.523 36 S N 1.980 117.684 115.700 0.007 0.000 2.564 36 S HA 0.114 4.583 4.470 -0.003 0.000 0.278 36 S C -1.779 172.931 174.600 0.182 0.000 1.333 36 S CA -1.362 56.888 58.200 0.083 0.000 1.048 36 S CB 0.805 64.046 63.200 0.068 0.000 0.900 36 S HN -0.046 nan 8.310 nan 0.000 0.505 37 P HA 0.086 nan 4.420 nan 0.000 0.237 37 P C -0.351 177.127 177.300 0.298 0.000 1.178 37 P CA 0.219 63.426 63.100 0.178 0.000 0.766 37 P CB -0.197 31.562 31.700 0.097 0.000 0.876 38 S N 0.506 116.346 115.700 0.233 0.000 2.499 38 S HA 0.226 4.694 4.470 -0.003 0.000 0.279 38 S C 1.053 175.671 174.600 0.030 0.000 1.219 38 S CA -0.760 57.529 58.200 0.149 0.000 1.062 38 S CB 1.185 64.418 63.200 0.055 0.000 0.978 38 S HN -0.055 nan 8.310 nan 0.000 0.489 39 L N 2.124 123.272 121.223 -0.125 0.000 2.265 39 L HA -0.130 4.208 4.340 -0.003 0.000 0.215 39 L C 1.342 178.041 176.870 -0.286 0.000 1.117 39 L CA 1.224 55.750 54.840 -0.523 0.000 0.782 39 L CB -0.420 41.486 42.059 -0.255 0.000 0.914 39 L HN 0.677 nan 8.230 nan 0.000 0.441 40 N N 0.231 118.855 118.700 -0.127 0.000 2.207 40 N HA -0.074 4.664 4.740 -0.003 0.000 0.182 40 N C 1.863 177.329 175.510 -0.073 0.000 1.020 40 N CA 1.284 54.283 53.050 -0.085 0.000 0.858 40 N CB -0.047 38.415 38.487 -0.041 0.000 0.991 40 N HN 0.328 nan 8.380 nan 0.000 0.427 41 A N 1.237 124.027 122.820 -0.050 0.000 1.940 41 A HA -0.054 4.265 4.320 -0.003 0.000 0.219 41 A C 2.357 179.913 177.584 -0.047 0.000 1.176 41 A CA 1.986 54.006 52.037 -0.027 0.000 0.631 41 A CB -0.698 18.308 19.000 0.009 0.000 0.814 41 A HN 0.324 nan 8.150 nan 0.000 0.446 42 A N -0.562 122.194 122.820 -0.106 0.000 1.898 42 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 42 A C 2.083 179.601 177.584 -0.110 0.000 1.181 42 A CA 2.040 53.999 52.037 -0.131 0.000 0.620 42 A CB -0.385 18.410 19.000 -0.341 0.000 0.819 42 A HN 0.434 nan 8.150 nan 0.000 0.442 43 K N -0.108 120.211 120.400 -0.136 0.000 2.147 43 K HA -0.094 4.224 4.320 -0.003 0.000 0.205 43 K C 2.386 178.958 176.600 -0.048 0.000 1.049 43 K CA 1.375 57.610 56.287 -0.087 0.000 0.936 43 K CB -0.193 32.255 32.500 -0.087 0.000 0.722 43 K HN 0.505 nan 8.250 nan 0.000 0.446 44 S N 0.283 115.957 115.700 -0.043 0.000 2.371 44 S HA -0.096 4.372 4.470 -0.003 0.000 0.224 44 S C 1.679 176.271 174.600 -0.013 0.000 1.029 44 S CA 0.855 59.040 58.200 -0.024 0.000 0.978 44 S CB -0.151 63.036 63.200 -0.022 0.000 0.833 44 S HN 0.195 nan 8.310 nan 0.000 0.466 45 E N 1.098 121.292 120.200 -0.010 0.000 2.077 45 E HA -0.098 4.250 4.350 -0.003 0.000 0.193 45 E C 2.079 178.690 176.600 0.019 0.000 0.989 45 E CA 0.913 57.319 56.400 0.009 0.000 0.800 45 E CB -0.693 29.016 29.700 0.016 0.000 0.746 45 E HN 0.495 nan 8.360 nan 0.000 0.452 46 L N 2.021 123.250 121.223 0.009 0.000 2.013 46 L HA -0.213 4.125 4.340 -0.003 0.000 0.212 46 L C 1.522 178.392 176.870 -0.001 0.000 1.073 46 L CA 2.049 56.895 54.840 0.010 0.000 0.753 46 L CB -0.574 41.485 42.059 -0.000 0.000 0.890 46 L HN -0.073 nan 8.230 nan 0.000 0.432 47 D N -0.636 119.761 120.400 -0.006 0.000 2.144 47 D HA -0.200 4.438 4.640 -0.003 0.000 0.200 47 D C 2.151 178.448 176.300 -0.005 0.000 0.978 47 D CA 1.315 55.311 54.000 -0.007 0.000 0.833 47 D CB -0.100 40.694 40.800 -0.009 0.000 0.961 47 D HN 0.434 nan 8.370 nan 0.000 0.470 48 K N 0.666 121.065 120.400 -0.001 0.000 2.057 48 K HA -0.071 4.247 4.320 -0.003 0.000 0.207 48 K C 1.964 178.566 176.600 0.002 0.000 1.049 48 K CA 1.283 57.571 56.287 0.002 0.000 0.931 48 K CB -0.036 32.467 32.500 0.005 0.000 0.714 48 K HN 0.025 nan 8.250 nan 0.000 0.440 49 A N 0.936 123.757 122.820 0.003 0.000 1.933 49 A HA -0.090 4.228 4.320 -0.003 0.000 0.218 49 A C 1.918 179.483 177.584 -0.032 0.000 1.175 49 A CA 1.215 53.245 52.037 -0.013 0.000 0.628 49 A CB -0.260 18.731 19.000 -0.014 0.000 0.814 49 A HN 0.323 nan 8.150 nan 0.000 0.444 50 I N -1.941 118.614 120.570 -0.025 0.000 3.265 50 I HA 0.163 4.331 4.170 -0.003 0.000 0.282 50 I C 1.719 177.829 176.117 -0.012 0.000 1.207 50 I CA 1.250 62.536 61.300 -0.022 0.000 1.449 50 I CB -1.221 36.767 38.000 -0.019 0.000 1.121 50 I HN 0.513 nan 8.210 nan 0.000 0.442 51 G N 2.957 111.752 108.800 -0.009 0.000 2.149 51 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.235 51 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.235 51 G C 0.337 175.235 174.900 -0.005 0.000 1.018 51 G CA 0.467 45.564 45.100 -0.005 0.000 0.728 51 G HN 0.590 nan 8.290 nan 0.000 0.508 52 R N -2.147 118.350 120.500 -0.005 0.000 2.766 52 R HA 0.573 4.911 4.340 -0.003 0.000 0.270 52 R C -1.150 175.147 176.300 -0.005 0.000 1.035 52 R CA -1.073 55.025 56.100 -0.004 0.000 0.911 52 R CB 0.335 30.633 30.300 -0.003 0.000 1.243 52 R HN 0.002 nan 8.270 nan 0.000 0.460 53 N N -0.176 118.522 118.700 -0.005 0.000 2.415 53 N HA 0.228 4.966 4.740 -0.003 0.000 0.246 53 N C -0.306 175.202 175.510 -0.005 0.000 1.078 53 N CA -0.316 52.731 53.050 -0.006 0.000 0.942 53 N CB 0.866 39.350 38.487 -0.005 0.000 1.140 53 N HN 0.526 nan 8.380 nan 0.000 0.501 54 C N 1.329 120.625 119.300 -0.006 0.000 2.611 54 C HA 0.260 4.718 4.460 -0.003 0.000 0.282 54 C C 1.097 176.085 174.990 -0.004 0.000 1.321 54 C CA -0.344 58.672 59.018 -0.003 0.000 1.747 54 C CB -1.309 26.430 27.740 -0.002 0.000 2.124 54 C HN 0.955 nan 8.230 nan 0.000 0.531 55 N N 0.043 118.738 118.700 -0.009 0.000 2.754 55 N HA -0.125 4.614 4.740 -0.003 0.000 0.248 55 N C 0.705 176.210 175.510 -0.010 0.000 1.093 55 N CA 1.417 54.460 53.050 -0.011 0.000 0.699 55 N CB -1.319 37.164 38.487 -0.006 0.000 1.016 55 N HN 0.946 nan 8.380 nan 0.000 0.552 56 G N -2.523 106.269 108.800 -0.013 0.000 2.162 56 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.260 56 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.260 56 G C 0.089 174.998 174.900 0.015 0.000 0.976 56 G CA 0.698 45.792 45.100 -0.009 0.000 0.655 56 G HN 1.376 nan 8.290 nan 0.000 0.533 57 V N 1.541 121.464 119.914 0.015 0.000 2.709 57 V HA 0.834 4.952 4.120 -0.003 0.000 0.308 57 V C 0.063 176.169 176.094 0.021 0.000 1.062 57 V CA -0.493 61.822 62.300 0.025 0.000 0.901 57 V CB 1.786 33.622 31.823 0.021 0.000 1.003 57 V HN 0.910 nan 8.190 nan 0.000 0.425 58 I N 2.941 123.528 120.570 0.029 0.000 3.067 58 I HA 0.838 5.007 4.170 -0.003 0.000 0.312 58 I C 0.180 176.310 176.117 0.022 0.000 1.073 58 I CA -0.554 60.759 61.300 0.022 0.000 1.016 58 I CB 2.365 40.378 38.000 0.023 0.000 1.227 58 I HN 0.694 nan 8.210 nan 0.000 0.456 59 T N -0.898 113.666 114.554 0.017 0.000 2.847 59 T HA 0.292 4.641 4.350 -0.003 0.000 0.279 59 T C 0.783 175.495 174.700 0.019 0.000 0.984 59 T CA -0.487 61.622 62.100 0.015 0.000 0.988 59 T CB 1.781 70.655 68.868 0.011 0.000 1.040 59 T HN 0.886 nan 8.240 nan 0.000 0.528 60 K N 0.175 120.585 120.400 0.017 0.000 2.032 60 K HA -0.207 4.111 4.320 -0.003 0.000 0.209 60 K C 1.909 178.525 176.600 0.027 0.000 1.048 60 K CA 1.862 58.160 56.287 0.019 0.000 0.927 60 K CB -0.317 32.190 32.500 0.012 0.000 0.712 60 K HN 0.701 nan 8.250 nan 0.000 0.441 61 D N 0.499 120.912 120.400 0.021 0.000 2.133 61 D HA -0.180 4.458 4.640 -0.003 0.000 0.195 61 D C 1.651 177.968 176.300 0.028 0.000 0.997 61 D CA 1.392 55.405 54.000 0.022 0.000 0.840 61 D CB 0.128 40.935 40.800 0.012 0.000 0.947 61 D HN 0.369 nan 8.370 nan 0.000 0.452 62 E N 0.162 120.376 120.200 0.023 0.000 2.150 62 E HA -0.090 4.258 4.350 -0.003 0.000 0.193 62 E C 2.094 178.712 176.600 0.030 0.000 0.985 62 E CA 0.693 57.103 56.400 0.018 0.000 0.814 62 E CB 0.014 29.719 29.700 0.008 0.000 0.752 62 E HN 0.196 nan 8.360 nan 0.000 0.466 63 A N 1.580 124.425 122.820 0.042 0.000 1.877 63 A HA -0.242 4.076 4.320 -0.003 0.000 0.216 63 A C 1.902 179.557 177.584 0.118 0.000 1.186 63 A CA 1.490 53.564 52.037 0.063 0.000 0.620 63 A CB -0.388 18.641 19.000 0.048 0.000 0.822 63 A HN 0.159 nan 8.150 nan 0.000 0.443 64 E N -0.566 119.707 120.200 0.121 0.000 2.208 64 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 64 E C 2.014 178.731 176.600 0.195 0.000 0.988 64 E CA 1.037 57.558 56.400 0.202 0.000 0.828 64 E CB -0.096 29.683 29.700 0.131 0.000 0.763 64 E HN 0.664 nan 8.360 nan 0.000 0.478 65 K N 1.255 121.723 120.400 0.113 0.000 2.057 65 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 65 K C 2.115 178.779 176.600 0.106 0.000 1.050 65 K CA 0.746 57.084 56.287 0.085 0.000 0.935 65 K CB 0.017 32.541 32.500 0.040 0.000 0.715 65 K HN 0.085 nan 8.250 nan 0.000 0.439 66 L N 0.202 121.479 121.223 0.089 0.000 2.046 66 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 66 L C 2.425 179.465 176.870 0.284 0.000 1.077 66 L CA 1.367 56.244 54.840 0.062 0.000 0.747 66 L CB -0.465 41.517 42.059 -0.127 0.000 0.896 66 L HN 0.244 nan 8.230 nan 0.000 0.432 67 F N 1.017 121.073 119.950 0.177 0.000 2.134 67 F HA -0.253 4.273 4.527 -0.003 0.000 0.299 67 F C 2.232 178.231 175.800 0.333 0.000 1.097 67 F CA 1.589 59.764 58.000 0.290 0.000 1.264 67 F CB -0.054 39.105 39.000 0.265 0.000 1.001 67 F HN 0.151 nan 8.300 nan 0.000 0.479 68 N N -0.040 118.855 118.700 0.324 0.000 2.069 68 N HA -0.258 4.481 4.740 -0.003 0.000 0.191 68 N C 1.645 177.260 175.510 0.176 0.000 1.031 68 N CA 1.722 54.902 53.050 0.217 0.000 0.852 68 N CB -0.207 38.341 38.487 0.101 0.000 1.018 68 N HN 0.454 nan 8.380 nan 0.000 0.423 69 Q N 0.409 120.305 119.800 0.161 0.000 2.084 69 Q HA -0.150 4.189 4.340 -0.003 0.000 0.202 69 Q C 1.107 177.196 176.000 0.149 0.000 0.978 69 Q CA 1.161 57.040 55.803 0.127 0.000 0.844 69 Q CB 0.028 28.826 28.738 0.101 0.000 0.898 69 Q HN 0.411 nan 8.270 nan 0.000 0.426 70 D N 0.040 120.583 120.400 0.239 0.000 2.117 70 D HA -0.113 4.525 4.640 -0.003 0.000 0.198 70 D C 2.021 178.463 176.300 0.237 0.000 0.982 70 D CA 0.874 55.021 54.000 0.245 0.000 0.828 70 D CB -0.203 40.801 40.800 0.339 0.000 0.967 70 D HN 0.048 nan 8.370 nan 0.000 0.464 71 V N 1.119 121.152 119.914 0.198 0.000 2.295 71 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 71 V C 2.166 178.256 176.094 -0.006 0.000 1.049 71 V CA 1.938 64.233 62.300 -0.009 0.000 1.024 71 V CB -0.530 31.002 31.823 -0.486 0.000 0.648 71 V HN 0.089 nan 8.190 nan 0.000 0.447 72 D N 0.228 120.647 120.400 0.032 0.000 2.106 72 D HA -0.210 4.428 4.640 -0.003 0.000 0.191 72 D C 2.100 178.407 176.300 0.012 0.000 0.997 72 D CA 1.821 55.838 54.000 0.029 0.000 0.834 72 D CB -0.207 40.625 40.800 0.053 0.000 0.956 72 D HN 0.387 nan 8.370 nan 0.000 0.448 73 A N 0.213 123.050 122.820 0.029 0.000 1.933 73 A HA 0.046 4.365 4.320 -0.003 0.000 0.218 73 A C 2.338 179.915 177.584 -0.011 0.000 1.175 73 A CA 2.149 54.191 52.037 0.008 0.000 0.628 73 A CB -1.003 18.007 19.000 0.016 0.000 0.814 73 A HN 0.333 nan 8.150 nan 0.000 0.444 74 A N -0.434 122.393 122.820 0.011 0.000 1.877 74 A HA -0.032 4.286 4.320 -0.003 0.000 0.216 74 A C 2.235 179.784 177.584 -0.058 0.000 1.186 74 A CA 1.866 53.904 52.037 0.001 0.000 0.620 74 A CB -1.042 18.009 19.000 0.086 0.000 0.822 74 A HN 0.402 nan 8.150 nan 0.000 0.443 75 V N -0.005 119.863 119.914 -0.076 0.000 2.287 75 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 75 V C 2.649 178.634 176.094 -0.181 0.000 1.053 75 V CA 2.376 64.580 62.300 -0.160 0.000 1.027 75 V CB -0.842 30.912 31.823 -0.115 0.000 0.646 75 V HN 0.526 nan 8.190 nan 0.000 0.447 76 R N -0.046 120.393 120.500 -0.103 0.000 2.120 76 R HA -0.091 4.248 4.340 -0.003 0.000 0.234 76 R C 2.431 178.680 176.300 -0.085 0.000 1.123 76 R CA 1.340 57.391 56.100 -0.082 0.000 0.975 76 R CB -0.699 29.574 30.300 -0.045 0.000 0.866 76 R HN 0.613 nan 8.270 nan 0.000 0.446 77 G N 1.005 109.757 108.800 -0.080 0.000 2.394 77 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.215 77 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.215 77 G C 1.433 176.278 174.900 -0.093 0.000 1.165 77 G CA 0.353 45.410 45.100 -0.072 0.000 0.784 77 G HN 0.131 nan 8.290 nan 0.000 0.535 78 I N 0.599 121.087 120.570 -0.136 0.000 2.118 78 I HA -0.219 3.949 4.170 -0.003 0.000 0.241 78 I C 2.666 178.679 176.117 -0.173 0.000 1.070 78 I CA 1.051 62.244 61.300 -0.177 0.000 1.327 78 I CB -0.201 37.599 38.000 -0.334 0.000 1.034 78 I HN 0.125 nan 8.210 nan 0.000 0.405 79 L N -0.220 120.880 121.223 -0.204 0.000 2.275 79 L HA -0.153 4.185 4.340 -0.003 0.000 0.215 79 L C 2.399 179.225 176.870 -0.073 0.000 1.119 79 L CA 1.098 55.853 54.840 -0.142 0.000 0.790 79 L CB -0.483 41.494 42.059 -0.136 0.000 0.919 79 L HN 0.186 nan 8.230 nan 0.000 0.443 80 R N -0.772 119.688 120.500 -0.067 0.000 2.280 80 R HA 0.075 4.413 4.340 -0.003 0.000 0.195 80 R C 0.617 176.898 176.300 -0.033 0.000 0.935 80 R CA -0.138 55.937 56.100 -0.041 0.000 1.033 80 R CB 0.123 30.400 30.300 -0.038 0.000 0.964 80 R HN 0.215 nan 8.270 nan 0.000 0.489 81 N N 0.508 119.185 118.700 -0.038 0.000 2.426 81 N HA 0.102 4.840 4.740 -0.003 0.000 0.275 81 N C 0.312 175.814 175.510 -0.013 0.000 1.019 81 N CA 0.060 53.094 53.050 -0.026 0.000 0.941 81 N CB 1.798 40.266 38.487 -0.031 0.000 1.123 81 N HN 0.023 nan 8.380 nan 0.000 0.486 82 A N 4.082 126.898 122.820 -0.007 0.000 2.067 82 A HA -0.091 4.227 4.320 -0.003 0.000 0.219 82 A C 1.875 179.462 177.584 0.005 0.000 1.158 82 A CA 1.350 53.386 52.037 -0.001 0.000 0.661 82 A CB 0.043 19.043 19.000 -0.001 0.000 0.801 82 A HN 0.705 nan 8.150 nan 0.000 0.452 83 K N -0.798 119.605 120.400 0.004 0.000 2.284 83 K HA 0.293 4.612 4.320 -0.003 0.000 0.198 83 K C 1.573 178.183 176.600 0.016 0.000 1.048 83 K CA 0.424 56.717 56.287 0.009 0.000 0.987 83 K CB -0.034 32.472 32.500 0.010 0.000 0.800 83 K HN 0.463 nan 8.250 nan 0.000 0.486 84 L N 0.225 121.456 121.223 0.013 0.000 2.202 84 L HA 0.040 4.379 4.340 -0.003 0.000 0.205 84 L C 2.323 179.228 176.870 0.059 0.000 1.083 84 L CA 0.703 55.559 54.840 0.026 0.000 0.790 84 L CB -0.280 41.780 42.059 0.001 0.000 0.942 84 L HN 0.049 nan 8.230 nan 0.000 0.452 85 K N 0.673 121.095 120.400 0.035 0.000 2.044 85 K HA -0.182 4.137 4.320 -0.003 0.000 0.210 85 K C -0.482 176.181 176.600 0.105 0.000 1.049 85 K CA 1.787 58.109 56.287 0.058 0.000 0.927 85 K CB -0.847 31.667 32.500 0.023 0.000 0.713 85 K HN 0.182 nan 8.250 nan 0.000 0.443 86 P HA -0.118 nan 4.420 nan 0.000 0.216 86 P C 1.542 178.886 177.300 0.073 0.000 1.150 86 P CA 1.074 64.210 63.100 0.061 0.000 0.837 86 P CB -0.047 31.672 31.700 0.033 0.000 0.786 87 V N -1.186 118.777 119.914 0.083 0.000 2.307 87 V HA -0.247 3.871 4.120 -0.003 0.000 0.245 87 V C 2.514 178.682 176.094 0.123 0.000 1.045 87 V CA 1.582 63.933 62.300 0.084 0.000 1.024 87 V CB -1.607 30.256 31.823 0.067 0.000 0.651 87 V HN -0.029 nan 8.190 nan 0.000 0.449 88 Y N 1.579 121.901 120.300 0.037 0.000 2.114 88 Y HA -0.306 4.242 4.550 -0.004 0.000 0.282 88 Y C 2.451 178.373 175.900 0.037 0.000 1.165 88 Y CA 2.253 60.377 58.100 0.040 0.000 1.148 88 Y CB -0.280 38.195 38.460 0.025 0.000 0.972 88 Y HN 0.293 nan 8.280 nan 0.000 0.504 89 D N -0.869 119.640 120.400 0.180 0.000 2.178 89 D HA -0.164 4.475 4.640 -0.003 0.000 0.201 89 D C 2.385 178.694 176.300 0.015 0.000 0.980 89 D CA 1.584 55.637 54.000 0.088 0.000 0.842 89 D CB -0.445 40.415 40.800 0.100 0.000 0.948 89 D HN 0.497 nan 8.370 nan 0.000 0.472 90 S N -0.510 115.205 115.700 0.025 0.000 2.461 90 S HA -0.008 4.461 4.470 -0.003 0.000 0.228 90 S C 1.087 175.702 174.600 0.025 0.000 1.005 90 S CA -0.022 58.192 58.200 0.023 0.000 0.942 90 S CB -0.171 63.047 63.200 0.030 0.000 0.776 90 S HN 0.096 nan 8.310 nan 0.000 0.514 91 L N 2.458 123.670 121.223 -0.018 0.000 2.421 91 L HA 0.399 4.737 4.340 -0.003 0.000 0.263 91 L C 0.371 177.182 176.870 -0.099 0.000 1.122 91 L CA -0.852 53.978 54.840 -0.017 0.000 0.804 91 L CB 0.543 42.568 42.059 -0.058 0.000 1.150 91 L HN 0.355 nan 8.230 nan 0.000 0.457 92 D N 0.402 120.744 120.400 -0.097 0.000 2.398 92 D HA 0.249 4.887 4.640 -0.003 0.000 0.247 92 D C 0.872 177.054 176.300 -0.196 0.000 1.227 92 D CA -0.042 53.875 54.000 -0.139 0.000 0.980 92 D CB 0.877 41.584 40.800 -0.155 0.000 1.106 92 D HN 0.533 nan 8.370 nan 0.000 0.493 93 A N 0.127 122.851 122.820 -0.160 0.000 1.902 93 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 93 A C 2.165 179.634 177.584 -0.192 0.000 1.181 93 A CA 1.440 53.394 52.037 -0.139 0.000 0.623 93 A CB -1.019 17.953 19.000 -0.047 0.000 0.818 93 A HN 0.426 nan 8.150 nan 0.000 0.443 94 V N -0.029 119.703 119.914 -0.303 0.000 2.307 94 V HA -0.240 3.878 4.120 -0.003 0.000 0.245 94 V C 2.596 178.352 176.094 -0.564 0.000 1.045 94 V CA 2.165 64.123 62.300 -0.571 0.000 1.024 94 V CB -0.810 30.522 31.823 -0.818 0.000 0.651 94 V HN 0.525 nan 8.190 nan 0.000 0.449 95 R N -0.293 119.936 120.500 -0.451 0.000 2.120 95 R HA -0.115 4.223 4.340 -0.003 0.000 0.234 95 R C 2.497 178.655 176.300 -0.237 0.000 1.123 95 R CA 1.174 57.063 56.100 -0.351 0.000 0.975 95 R CB -0.354 29.814 30.300 -0.220 0.000 0.866 95 R HN 0.461 nan 8.270 nan 0.000 0.446 96 R N 0.028 120.380 120.500 -0.247 0.000 2.103 96 R HA -0.160 4.178 4.340 -0.003 0.000 0.242 96 R C 2.383 178.631 176.300 -0.086 0.000 1.142 96 R CA 1.736 57.688 56.100 -0.246 0.000 0.960 96 R CB -0.478 29.551 30.300 -0.452 0.000 0.858 96 R HN 0.269 nan 8.270 nan 0.000 0.439 97 C N -0.232 118.981 119.300 -0.146 0.000 2.425 97 C HA -0.090 4.369 4.460 -0.003 0.000 0.277 97 C C 2.878 177.763 174.990 -0.175 0.000 1.280 97 C CA 0.721 59.684 59.018 -0.093 0.000 1.744 97 C CB -0.983 26.762 27.740 0.009 0.000 1.989 97 C HN 0.608 nan 8.230 nan 0.000 0.491 98 A N -0.146 122.435 122.820 -0.398 0.000 1.933 98 A HA -0.122 4.196 4.320 -0.003 0.000 0.218 98 A C 2.027 179.404 177.584 -0.345 0.000 1.175 98 A CA 1.517 53.187 52.037 -0.612 0.000 0.628 98 A CB -0.514 17.551 19.000 -1.558 0.000 0.814 98 A HN 0.511 nan 8.150 nan 0.000 0.444 99 L N -0.219 120.965 121.223 -0.064 0.000 2.109 99 L HA 0.009 4.347 4.340 -0.003 0.000 0.207 99 L C 2.179 179.111 176.870 0.103 0.000 1.086 99 L CA 1.411 56.375 54.840 0.207 0.000 0.760 99 L CB -0.326 41.930 42.059 0.328 0.000 0.910 99 L HN 0.418 nan 8.230 nan 0.000 0.437 100 I N -0.327 120.298 120.570 0.092 0.000 2.226 100 I HA -0.338 3.830 4.170 -0.003 0.000 0.245 100 I C 2.236 178.388 176.117 0.057 0.000 1.100 100 I CA 1.783 63.122 61.300 0.066 0.000 1.374 100 I CB -0.503 37.523 38.000 0.043 0.000 1.057 100 I HN 0.443 nan 8.210 nan 0.000 0.413 101 N N 0.830 119.542 118.700 0.019 0.000 2.084 101 N HA -0.197 4.541 4.740 -0.003 0.000 0.190 101 N C 2.058 177.634 175.510 0.111 0.000 1.030 101 N CA 1.332 54.415 53.050 0.055 0.000 0.849 101 N CB -0.011 38.497 38.487 0.035 0.000 1.012 101 N HN 0.167 nan 8.380 nan 0.000 0.423 102 M N -0.237 119.375 119.600 0.020 0.000 2.080 102 M HA -0.175 4.303 4.480 -0.003 0.000 0.260 102 M C 2.046 178.291 176.300 -0.091 0.000 1.068 102 M CA 1.230 56.452 55.300 -0.129 0.000 1.109 102 M CB -0.275 32.130 32.600 -0.326 0.000 1.342 102 M HN 0.083 nan 8.290 nan 0.000 0.405 103 V N -0.130 119.766 119.914 -0.030 0.000 2.343 103 V HA -0.275 3.843 4.120 -0.003 0.000 0.247 103 V C 2.126 178.248 176.094 0.048 0.000 1.051 103 V CA 1.923 64.213 62.300 -0.016 0.000 1.036 103 V CB -0.843 30.972 31.823 -0.012 0.000 0.654 103 V HN 0.364 nan 8.190 nan 0.000 0.451 104 F N 0.556 120.491 119.950 -0.024 0.000 2.126 104 F HA -0.255 4.271 4.527 -0.003 0.000 0.299 104 F C 2.592 178.412 175.800 0.033 0.000 1.096 104 F CA 2.417 60.427 58.000 0.016 0.000 1.255 104 F CB -0.121 38.908 39.000 0.049 0.000 0.997 104 F HN 0.121 nan 8.300 nan 0.000 0.479 105 Q N -0.209 119.749 119.800 0.263 0.000 2.137 105 Q HA -0.127 4.211 4.340 -0.003 0.000 0.198 105 Q C 1.938 177.978 176.000 0.068 0.000 0.960 105 Q CA 1.591 57.513 55.803 0.198 0.000 0.847 105 Q CB 0.024 28.918 28.738 0.260 0.000 0.915 105 Q HN 0.644 nan 8.270 nan 0.000 0.448 106 M N -2.763 116.837 119.600 -0.001 0.000 2.292 106 M HA 0.372 4.851 4.480 -0.003 0.000 0.286 106 M C 0.464 176.736 176.300 -0.047 0.000 1.002 106 M CA 0.608 55.893 55.300 -0.026 0.000 1.029 106 M CB 1.381 33.938 32.600 -0.071 0.000 1.537 106 M HN 0.060 nan 8.290 nan 0.000 0.543 107 G N 1.834 110.595 108.800 -0.066 0.000 2.787 107 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.685 107 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.685 107 G C -0.095 174.766 174.900 -0.064 0.000 1.437 107 G CA 0.055 45.113 45.100 -0.070 0.000 0.872 107 G HN 0.515 nan 8.290 nan 0.000 0.566 108 E N -0.349 119.818 120.200 -0.056 0.000 2.070 108 E HA -0.186 4.163 4.350 -0.003 0.000 0.197 108 E C 2.777 179.356 176.600 -0.036 0.000 1.004 108 E CA 2.131 58.501 56.400 -0.049 0.000 0.805 108 E CB -0.177 29.498 29.700 -0.042 0.000 0.744 108 E HN 0.641 nan 8.360 nan 0.000 0.451 109 T N -0.211 114.328 114.554 -0.025 0.000 2.652 109 T HA -0.156 4.192 4.350 -0.003 0.000 0.267 109 T C 1.794 176.504 174.700 0.017 0.000 1.039 109 T CA 1.336 63.433 62.100 -0.004 0.000 1.153 109 T CB -0.712 68.154 68.868 -0.004 0.000 0.863 109 T HN 0.385 nan 8.240 nan 0.000 0.428 110 G N 1.025 109.833 108.800 0.012 0.000 2.446 110 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.217 110 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.217 110 G C 1.714 176.645 174.900 0.051 0.000 1.168 110 G CA 1.092 46.225 45.100 0.055 0.000 0.771 110 G HN 0.447 nan 8.290 nan 0.000 0.551 111 V N 1.520 121.370 119.914 -0.107 0.000 2.427 111 V HA -0.071 4.047 4.120 -0.003 0.000 0.248 111 V C 3.290 179.356 176.094 -0.047 0.000 1.051 111 V CA 1.793 63.939 62.300 -0.257 0.000 1.048 111 V CB -0.808 30.840 31.823 -0.292 0.000 0.666 111 V HN 0.472 nan 8.190 nan 0.000 0.456 112 A N 0.647 123.468 122.820 0.002 0.000 2.131 112 A HA -0.073 4.245 4.320 -0.003 0.000 0.220 112 A C 2.253 179.892 177.584 0.092 0.000 1.158 112 A CA 1.603 53.661 52.037 0.036 0.000 0.665 112 A CB -0.884 18.125 19.000 0.016 0.000 0.795 112 A HN 0.560 nan 8.150 nan 0.000 0.460 113 G N -1.904 106.990 108.800 0.157 0.000 2.744 113 G HA2 0.062 4.020 3.960 -0.003 0.000 0.211 113 G HA3 0.062 4.020 3.960 -0.003 0.000 0.211 113 G C 0.561 175.597 174.900 0.227 0.000 1.143 113 G CA -0.046 45.156 45.100 0.171 0.000 0.788 113 G HN 0.489 nan 8.290 nan 0.000 0.534 114 F N 1.932 121.862 119.950 -0.034 0.000 2.733 114 F HA 0.158 4.683 4.527 -0.004 0.000 0.344 114 F C 2.010 177.788 175.800 -0.037 0.000 1.179 114 F CA -0.658 57.321 58.000 -0.034 0.000 1.316 114 F CB 0.023 38.989 39.000 -0.057 0.000 1.577 114 F HN -0.042 nan 8.300 nan 0.000 0.591 115 T N -0.083 114.528 114.554 0.094 0.000 2.620 115 T HA -0.280 4.068 4.350 -0.003 0.000 0.267 115 T C 1.981 176.694 174.700 0.021 0.000 1.044 115 T CA 1.851 63.976 62.100 0.042 0.000 1.161 115 T CB -0.122 68.754 68.868 0.012 0.000 0.862 115 T HN 0.419 nan 8.240 nan 0.000 0.438 116 N N 0.875 119.578 118.700 0.006 0.000 2.142 116 N HA -0.025 4.713 4.740 -0.003 0.000 0.186 116 N C 2.203 177.709 175.510 -0.007 0.000 1.023 116 N CA 1.157 54.200 53.050 -0.011 0.000 0.852 116 N CB -0.477 37.994 38.487 -0.026 0.000 0.998 116 N HN 0.322 nan 8.380 nan 0.000 0.424 117 S N 1.501 117.217 115.700 0.026 0.000 2.383 117 S HA 0.061 4.530 4.470 -0.003 0.000 0.227 117 S C 2.197 176.777 174.600 -0.034 0.000 1.026 117 S CA 0.480 58.690 58.200 0.016 0.000 0.981 117 S CB -0.226 63.030 63.200 0.093 0.000 0.818 117 S HN 0.233 nan 8.310 nan 0.000 0.472 118 L N 0.971 122.190 121.223 -0.006 0.000 2.046 118 L HA -0.097 4.241 4.340 -0.003 0.000 0.208 118 L C 2.928 179.771 176.870 -0.046 0.000 1.077 118 L CA 1.134 55.954 54.840 -0.033 0.000 0.747 118 L CB -0.459 41.601 42.059 0.003 0.000 0.896 118 L HN 0.229 nan 8.230 nan 0.000 0.432 119 R N 0.189 120.666 120.500 -0.038 0.000 2.073 119 R HA -0.135 4.203 4.340 -0.003 0.000 0.234 119 R C 2.260 178.510 176.300 -0.083 0.000 1.134 119 R CA 1.660 57.730 56.100 -0.050 0.000 0.952 119 R CB -0.281 29.996 30.300 -0.039 0.000 0.850 119 R HN 0.346 nan 8.270 nan 0.000 0.433 120 M N 0.304 119.851 119.600 -0.088 0.000 2.159 120 M HA -0.164 4.314 4.480 -0.003 0.000 0.263 120 M C 2.305 178.490 176.300 -0.192 0.000 1.063 120 M CA 1.433 56.656 55.300 -0.128 0.000 1.110 120 M CB -0.173 32.370 32.600 -0.095 0.000 1.374 120 M HN 0.113 nan 8.290 nan 0.000 0.411 121 L N -0.539 120.596 121.223 -0.146 0.000 2.046 121 L HA -0.237 4.101 4.340 -0.003 0.000 0.208 121 L C 2.619 179.396 176.870 -0.155 0.000 1.077 121 L CA 1.331 56.101 54.840 -0.117 0.000 0.747 121 L CB -0.664 41.341 42.059 -0.090 0.000 0.896 121 L HN 0.390 nan 8.230 nan 0.000 0.432 122 Q N -0.230 119.505 119.800 -0.109 0.000 2.135 122 Q HA -0.268 4.070 4.340 -0.003 0.000 0.204 122 Q C 2.069 177.973 176.000 -0.160 0.000 0.981 122 Q CA 1.559 57.308 55.803 -0.090 0.000 0.856 122 Q CB 0.010 28.713 28.738 -0.057 0.000 0.902 122 Q HN 0.567 nan 8.270 nan 0.000 0.425 123 Q N -0.111 119.560 119.800 -0.215 0.000 2.472 123 Q HA -0.021 4.317 4.340 -0.003 0.000 0.208 123 Q C -0.373 175.381 176.000 -0.410 0.000 0.958 123 Q CA 0.231 55.887 55.803 -0.245 0.000 0.932 123 Q CB 0.365 28.984 28.738 -0.198 0.000 1.007 123 Q HN 0.154 nan 8.270 nan 0.000 0.508 124 K N 0.252 120.229 120.400 -0.705 0.000 3.117 124 K HA -0.203 4.115 4.320 -0.003 0.000 0.269 124 K C -0.885 174.875 176.600 -1.401 0.000 1.098 124 K CA 0.533 55.925 56.287 -1.491 0.000 0.785 124 K CB -1.402 30.532 32.500 -0.943 0.000 1.242 124 K HN 0.265 nan 8.250 nan 0.000 0.491 125 R N 0.246 120.244 120.500 -0.836 0.000 3.070 125 R HA 0.117 4.455 4.340 -0.003 0.000 0.252 125 R C 0.687 176.839 176.300 -0.247 0.000 1.370 125 R CA -0.403 55.421 56.100 -0.461 0.000 1.482 125 R CB -0.151 30.000 30.300 -0.250 0.000 1.220 125 R HN 0.288 nan 8.270 nan 0.000 0.622 126 W N 0.853 122.138 121.300 -0.024 0.000 2.335 126 W HA -0.181 4.478 4.660 -0.001 0.000 0.311 126 W C 1.079 177.600 176.519 0.003 0.000 1.213 126 W CA 0.700 58.038 57.345 -0.012 0.000 1.274 126 W CB -0.056 29.401 29.460 -0.005 0.000 1.148 126 W HN 0.412 nan 8.180 nan 0.000 0.498 127 D N 0.054 120.585 120.400 0.218 0.000 2.117 127 D HA -0.149 4.489 4.640 -0.003 0.000 0.198 127 D C 1.783 178.131 176.300 0.081 0.000 0.982 127 D CA 1.540 55.621 54.000 0.135 0.000 0.828 127 D CB -0.197 40.661 40.800 0.097 0.000 0.967 127 D HN 0.125 nan 8.370 nan 0.000 0.464 128 E N 0.549 120.773 120.200 0.040 0.000 2.077 128 E HA -0.092 4.257 4.350 -0.003 0.000 0.193 128 E C 2.021 178.632 176.600 0.019 0.000 0.989 128 E CA 1.157 57.563 56.400 0.010 0.000 0.800 128 E CB -0.276 29.408 29.700 -0.027 0.000 0.746 128 E HN 0.248 nan 8.360 nan 0.000 0.452 129 A N 1.044 123.881 122.820 0.028 0.000 1.933 129 A HA -0.088 4.231 4.320 -0.003 0.000 0.218 129 A C 2.350 179.977 177.584 0.071 0.000 1.175 129 A CA 1.740 53.792 52.037 0.026 0.000 0.628 129 A CB -0.789 18.217 19.000 0.010 0.000 0.814 129 A HN 0.284 nan 8.150 nan 0.000 0.444 130 A N -0.564 122.324 122.820 0.112 0.000 1.902 130 A HA 0.000 4.319 4.320 -0.003 0.000 0.217 130 A C 2.232 179.861 177.584 0.074 0.000 1.181 130 A CA 1.737 53.856 52.037 0.136 0.000 0.623 130 A CB -0.948 18.143 19.000 0.151 0.000 0.818 130 A HN 0.365 nan 8.150 nan 0.000 0.443 131 V N 1.160 121.097 119.914 0.038 0.000 2.287 131 V HA -0.290 3.829 4.120 -0.003 0.000 0.248 131 V C 2.527 178.608 176.094 -0.022 0.000 1.053 131 V CA 2.227 64.522 62.300 -0.010 0.000 1.027 131 V CB -0.918 30.901 31.823 -0.005 0.000 0.646 131 V HN 0.739 nan 8.190 nan 0.000 0.447 132 N N 0.050 118.754 118.700 0.007 0.000 2.120 132 N HA -0.151 4.587 4.740 -0.003 0.000 0.188 132 N C 1.905 177.448 175.510 0.054 0.000 1.024 132 N CA 1.509 54.564 53.050 0.009 0.000 0.852 132 N CB -0.100 38.392 38.487 0.009 0.000 1.003 132 N HN 0.424 nan 8.380 nan 0.000 0.424 133 L N 0.801 122.108 121.223 0.141 0.000 2.131 133 L HA -0.126 4.213 4.340 -0.003 0.000 0.210 133 L C 2.474 179.525 176.870 0.300 0.000 1.092 133 L CA 1.173 56.217 54.840 0.341 0.000 0.759 133 L CB -0.342 41.988 42.059 0.451 0.000 0.903 133 L HN 0.181 nan 8.230 nan 0.000 0.435 134 A N -0.956 121.866 122.820 0.003 0.000 2.119 134 A HA -0.121 4.198 4.320 -0.003 0.000 0.217 134 A C 1.453 178.833 177.584 -0.340 0.000 1.153 134 A CA 0.811 52.577 52.037 -0.452 0.000 0.692 134 A CB -0.185 18.320 19.000 -0.825 0.000 0.799 134 A HN 0.078 nan 8.150 nan 0.000 0.458 135 K N 1.623 121.953 120.400 -0.117 0.000 2.751 135 K HA 0.235 4.553 4.320 -0.003 0.000 0.252 135 K C -0.581 176.015 176.600 -0.007 0.000 1.277 135 K CA 0.330 56.578 56.287 -0.064 0.000 1.226 135 K CB -0.229 32.235 32.500 -0.059 0.000 1.658 135 K HN 0.493 nan 8.250 nan 0.000 0.303 136 S N -1.864 113.888 115.700 0.086 0.000 2.570 136 S HA 0.368 4.836 4.470 -0.003 0.000 0.270 136 S C 0.651 175.385 174.600 0.222 0.000 1.149 136 S CA -1.161 57.120 58.200 0.136 0.000 0.837 136 S CB 1.705 65.088 63.200 0.305 0.000 1.124 136 S HN 0.343 nan 8.310 nan 0.000 0.465 137 R N -0.110 120.507 120.500 0.194 0.000 2.096 137 R HA -0.163 4.176 4.340 -0.003 0.000 0.240 137 R C 1.916 178.394 176.300 0.296 0.000 1.139 137 R CA 2.307 58.529 56.100 0.203 0.000 0.952 137 R CB -0.545 29.855 30.300 0.167 0.000 0.854 137 R HN 0.811 nan 8.270 nan 0.000 0.436 138 W N 0.581 122.011 121.300 0.217 0.000 2.302 138 W HA -0.338 4.321 4.660 -0.001 0.000 0.320 138 W C 1.952 178.613 176.519 0.236 0.000 1.241 138 W CA 2.193 59.687 57.345 0.249 0.000 1.264 138 W CB -0.951 28.731 29.460 0.370 0.000 1.154 138 W HN 0.251 nan 8.180 nan 0.000 0.483 139 Y N 1.384 121.677 120.300 -0.011 0.000 2.220 139 Y HA -0.166 4.382 4.550 -0.003 0.000 0.291 139 Y C 2.188 177.998 175.900 -0.151 0.000 1.129 139 Y CA 2.632 60.555 58.100 -0.296 0.000 1.161 139 Y CB -0.941 37.454 38.460 -0.109 0.000 0.997 139 Y HN 0.008 nan 8.280 nan 0.000 0.522 140 N N -0.453 118.347 118.700 0.166 0.000 2.244 140 N HA -0.176 4.562 4.740 -0.003 0.000 0.183 140 N C 1.633 177.121 175.510 -0.037 0.000 1.016 140 N CA 1.251 54.338 53.050 0.062 0.000 0.866 140 N CB -0.141 38.421 38.487 0.125 0.000 0.980 140 N HN 0.267 nan 8.380 nan 0.000 0.430 141 Q N -0.380 119.413 119.800 -0.011 0.000 2.163 141 Q HA 0.090 4.428 4.340 -0.003 0.000 0.198 141 Q C 0.126 176.083 176.000 -0.072 0.000 0.954 141 Q CA 0.990 56.785 55.803 -0.014 0.000 0.851 141 Q CB 0.225 28.997 28.738 0.057 0.000 0.928 141 Q HN 0.415 nan 8.270 nan 0.000 0.459 142 T N -2.821 111.643 114.554 -0.150 0.000 3.418 142 T HA 0.329 4.678 4.350 -0.003 0.000 0.315 142 T C -2.374 172.104 174.700 -0.370 0.000 1.447 142 T CA -1.540 60.446 62.100 -0.189 0.000 1.641 142 T CB 1.229 70.043 68.868 -0.091 0.000 0.904 142 T HN -0.040 nan 8.240 nan 0.000 0.640 143 P HA -0.098 nan 4.420 nan 0.000 0.216 143 P C 1.140 178.153 177.300 -0.478 0.000 1.153 143 P CA 1.143 63.836 63.100 -0.679 0.000 0.848 143 P CB 0.108 31.429 31.700 -0.631 0.000 0.787 144 N N -0.549 117.978 118.700 -0.289 0.000 2.142 144 N HA -0.116 4.622 4.740 -0.003 0.000 0.186 144 N C 2.127 177.533 175.510 -0.174 0.000 1.023 144 N CA 0.511 53.440 53.050 -0.201 0.000 0.852 144 N CB -0.297 38.106 38.487 -0.141 0.000 0.998 144 N HN 0.065 nan 8.380 nan 0.000 0.424 145 R N 1.275 121.685 120.500 -0.150 0.000 2.070 145 R HA -0.059 4.279 4.340 -0.003 0.000 0.233 145 R C 2.200 178.443 176.300 -0.096 0.000 1.137 145 R CA 1.426 57.486 56.100 -0.067 0.000 0.945 145 R CB -0.278 30.037 30.300 0.026 0.000 0.845 145 R HN 0.150 nan 8.270 nan 0.000 0.430 146 A N 2.407 125.002 122.820 -0.374 0.000 1.917 146 A HA -0.251 4.068 4.320 -0.003 0.000 0.219 146 A C 2.092 179.555 177.584 -0.201 0.000 1.182 146 A CA 2.009 53.620 52.037 -0.711 0.000 0.633 146 A CB -0.675 17.511 19.000 -1.356 0.000 0.819 146 A HN 0.594 nan 8.150 nan 0.000 0.448 147 K N -0.519 119.790 120.400 -0.150 0.000 2.148 147 K HA -0.128 4.191 4.320 -0.003 0.000 0.204 147 K C 2.014 178.625 176.600 0.019 0.000 1.050 147 K CA 1.297 57.588 56.287 0.006 0.000 0.942 147 K CB -0.301 32.206 32.500 0.011 0.000 0.724 147 K HN 0.438 nan 8.250 nan 0.000 0.446 148 R N 0.772 121.248 120.500 -0.040 0.000 2.066 148 R HA -0.048 4.291 4.340 -0.003 0.000 0.232 148 R C 2.434 178.808 176.300 0.123 0.000 1.131 148 R CA 1.449 57.502 56.100 -0.078 0.000 0.955 148 R CB -0.403 29.683 30.300 -0.357 0.000 0.851 148 R HN 0.041 nan 8.270 nan 0.000 0.432 149 V N 1.385 121.426 119.914 0.211 0.000 2.358 149 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 149 V C 2.255 178.484 176.094 0.224 0.000 1.047 149 V CA 1.646 64.094 62.300 0.247 0.000 1.035 149 V CB -0.369 31.713 31.823 0.432 0.000 0.658 149 V HN 0.265 nan 8.190 nan 0.000 0.452 150 I N -0.091 120.681 120.570 0.337 0.000 2.226 150 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 150 I C 2.553 178.814 176.117 0.241 0.000 1.100 150 I CA 1.811 63.341 61.300 0.383 0.000 1.374 150 I CB -0.598 37.608 38.000 0.343 0.000 1.057 150 I HN 0.285 nan 8.210 nan 0.000 0.413 151 T N -0.004 114.640 114.554 0.149 0.000 2.788 151 T HA -0.165 4.183 4.350 -0.003 0.000 0.268 151 T C 1.885 176.611 174.700 0.044 0.000 1.044 151 T CA 1.970 64.127 62.100 0.096 0.000 1.139 151 T CB -0.282 68.630 68.868 0.073 0.000 0.867 151 T HN 0.389 nan 8.240 nan 0.000 0.454 152 T N 1.294 115.857 114.554 0.015 0.000 2.746 152 T HA -0.002 4.346 4.350 -0.003 0.000 0.267 152 T C 1.581 176.132 174.700 -0.248 0.000 1.039 152 T CA 1.063 63.071 62.100 -0.154 0.000 1.142 152 T CB -0.483 68.265 68.868 -0.199 0.000 0.866 152 T HN 0.413 nan 8.240 nan 0.000 0.444 153 F N 0.795 120.674 119.950 -0.118 0.000 2.206 153 F HA 0.063 4.588 4.527 -0.002 0.000 0.298 153 F C 2.814 178.469 175.800 -0.243 0.000 1.090 153 F CA 0.501 58.397 58.000 -0.173 0.000 1.323 153 F CB -0.058 38.958 39.000 0.027 0.000 1.028 153 F HN -0.057 nan 8.300 nan 0.000 0.492 154 R N 0.247 120.809 120.500 0.102 0.000 2.070 154 R HA -0.174 4.165 4.340 -0.003 0.000 0.233 154 R C 2.266 178.472 176.300 -0.157 0.000 1.137 154 R CA 2.226 58.354 56.100 0.047 0.000 0.945 154 R CB -0.523 29.842 30.300 0.107 0.000 0.845 154 R HN 0.356 nan 8.270 nan 0.000 0.430 155 T N -4.614 109.820 114.554 -0.200 0.000 3.039 155 T HA 0.175 4.524 4.350 -0.003 0.000 0.250 155 T C 1.381 175.679 174.700 -0.671 0.000 1.052 155 T CA 0.760 62.696 62.100 -0.273 0.000 1.125 155 T CB 0.551 69.410 68.868 -0.015 0.000 0.908 155 T HN 0.425 nan 8.240 nan 0.000 0.473 156 G N 0.886 109.272 108.800 -0.690 0.000 2.159 156 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.256 156 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.256 156 G C -0.031 174.269 174.900 -0.999 0.000 0.977 156 G CA 0.212 44.781 45.100 -0.885 0.000 0.652 156 G HN 0.602 nan 8.290 nan 0.000 0.531 157 F N -2.539 117.236 119.950 -0.292 0.000 2.639 157 F HA 0.653 5.179 4.527 -0.002 0.000 0.339 157 F C 0.703 176.385 175.800 -0.197 0.000 1.071 157 F CA -1.460 56.404 58.000 -0.227 0.000 0.994 157 F CB 0.925 39.886 39.000 -0.065 0.000 1.341 157 F HN -0.057 nan 8.300 nan 0.000 0.498 158 W N 0.525 121.969 121.300 0.241 0.000 3.325 158 W HA 0.114 4.773 4.660 -0.002 0.000 0.370 158 W C 0.965 177.599 176.519 0.191 0.000 1.169 158 W CA -0.319 57.130 57.345 0.173 0.000 1.874 158 W CB -0.106 29.418 29.460 0.107 0.000 1.076 158 W HN 0.381 nan 8.180 nan 0.000 0.684 159 D N 0.704 121.313 120.400 0.348 0.000 2.182 159 D HA -0.201 4.438 4.640 -0.003 0.000 0.201 159 D C 2.208 178.610 176.300 0.170 0.000 0.986 159 D CA 1.538 55.668 54.000 0.217 0.000 0.847 159 D CB -0.585 40.300 40.800 0.141 0.000 0.942 159 D HN 0.217 nan 8.370 nan 0.000 0.467 160 A N -0.236 122.683 122.820 0.164 0.000 2.070 160 A HA -0.164 4.155 4.320 -0.003 0.000 0.220 160 A C 1.454 178.923 177.584 -0.191 0.000 1.159 160 A CA 0.911 52.935 52.037 -0.020 0.000 0.656 160 A CB -0.640 18.320 19.000 -0.066 0.000 0.800 160 A HN 0.285 nan 8.150 nan 0.000 0.453 161 Y N -1.641 118.744 120.300 0.141 0.000 2.449 161 Y HA 0.152 4.700 4.550 -0.003 0.000 0.254 161 Y C 2.103 178.038 175.900 0.058 0.000 1.140 161 Y CA 0.423 58.588 58.100 0.108 0.000 1.272 161 Y CB 0.390 38.941 38.460 0.152 0.000 1.114 161 Y HN 0.043 nan 8.280 nan 0.000 0.525 162 K N 0.819 121.316 120.400 0.161 0.000 2.031 162 K HA -0.081 4.237 4.320 -0.003 0.000 0.205 162 K C 1.560 178.187 176.600 0.045 0.000 1.049 162 K CA 1.098 57.440 56.287 0.093 0.000 0.939 162 K CB -0.499 32.049 32.500 0.080 0.000 0.717 162 K HN 0.243 nan 8.250 nan 0.000 0.438 163 N N 0.540 119.255 118.700 0.026 0.000 2.007 163 N HA -0.173 4.565 4.740 -0.003 0.000 0.197 163 N C 0.678 176.186 175.510 -0.003 0.000 1.050 163 N CA 0.903 53.953 53.050 -0.001 0.000 0.856 163 N CB -0.535 37.940 38.487 -0.021 0.000 1.050 163 N HN 0.004 nan 8.380 nan 0.000 0.423 164 L N 0.000 121.216 121.223 -0.012 0.000 2.949 164 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 164 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 164 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502