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 1l40_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPERAKRVI 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 0.000 175.754 176.300 -0.910 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.870 0.000 0.988 1 M CB 0.000 31.770 32.600 -1.383 0.000 1.302 2 N N 1.685 119.948 118.700 -0.729 0.000 2.732 2 N HA 0.477 5.216 4.740 -0.001 0.000 0.259 2 N C -0.096 175.247 175.510 -0.279 0.000 1.402 2 N CA -0.719 52.116 53.050 -0.359 0.000 0.829 2 N CB 0.491 38.927 38.487 -0.085 0.000 1.495 2 N HN 0.673 nan 8.380 nan 0.000 0.511 3 I N -0.101 120.421 120.570 -0.079 0.000 2.185 3 I HA -0.134 4.035 4.170 -0.001 0.000 0.246 3 I C 1.208 177.165 176.117 -0.267 0.000 1.088 3 I CA 1.554 62.755 61.300 -0.165 0.000 1.347 3 I CB -0.553 37.318 38.000 -0.215 0.000 1.041 3 I HN 0.628 nan 8.210 nan 0.000 0.415 4 F N 0.902 120.762 119.950 -0.150 0.000 2.075 4 F HA -0.196 4.330 4.527 -0.001 0.000 0.297 4 F C 2.536 178.363 175.800 0.044 0.000 1.113 4 F CA 1.999 59.949 58.000 -0.084 0.000 1.218 4 F CB -0.765 38.168 39.000 -0.112 0.000 0.984 4 F HN 0.124 nan 8.300 nan 0.000 0.472 5 E N -0.225 120.032 120.200 0.095 0.000 2.110 5 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 5 E C 2.198 178.740 176.600 -0.096 0.000 0.988 5 E CA 1.239 57.631 56.400 -0.013 0.000 0.804 5 E CB -0.277 29.343 29.700 -0.134 0.000 0.745 5 E HN 0.434 nan 8.360 nan 0.000 0.458 6 M N 0.684 120.144 119.600 -0.234 0.000 2.067 6 M HA -0.187 4.293 4.480 -0.001 0.000 0.260 6 M C 2.143 178.351 176.300 -0.154 0.000 1.069 6 M CA 1.546 56.624 55.300 -0.369 0.000 1.117 6 M CB -0.020 32.315 32.600 -0.442 0.000 1.334 6 M HN 0.120 nan 8.290 nan 0.000 0.407 7 L N -0.186 120.973 121.223 -0.106 0.000 2.131 7 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 7 L C 2.583 179.423 176.870 -0.049 0.000 1.092 7 L CA 1.118 55.906 54.840 -0.088 0.000 0.759 7 L CB -0.568 41.357 42.059 -0.223 0.000 0.903 7 L HN 0.351 nan 8.230 nan 0.000 0.435 8 R N 0.638 121.145 120.500 0.012 0.000 2.148 8 R HA -0.121 4.218 4.340 -0.001 0.000 0.227 8 R C 1.958 178.238 176.300 -0.034 0.000 1.103 8 R CA 1.439 57.489 56.100 -0.083 0.000 0.983 8 R CB -0.352 29.942 30.300 -0.009 0.000 0.874 8 R HN 0.298 nan 8.270 nan 0.000 0.451 9 I N 0.192 120.778 120.570 0.027 0.000 2.277 9 I HA -0.181 3.989 4.170 -0.001 0.000 0.243 9 I C 1.400 177.573 176.117 0.094 0.000 1.094 9 I CA 1.288 62.635 61.300 0.079 0.000 1.393 9 I CB -0.242 37.868 38.000 0.183 0.000 1.078 9 I HN 0.148 nan 8.210 nan 0.000 0.417 10 D N 0.536 121.018 120.400 0.136 0.000 2.178 10 D HA -0.143 4.497 4.640 -0.001 0.000 0.201 10 D C 2.028 178.383 176.300 0.092 0.000 0.980 10 D CA 1.124 55.207 54.000 0.138 0.000 0.842 10 D CB -0.009 40.905 40.800 0.191 0.000 0.948 10 D HN 0.350 nan 8.370 nan 0.000 0.472 11 E N -0.347 119.885 120.200 0.053 0.000 2.340 11 E HA 0.248 4.597 4.350 -0.001 0.000 0.198 11 E C 1.340 177.951 176.600 0.018 0.000 0.961 11 E CA 0.513 56.957 56.400 0.073 0.000 0.905 11 E CB 0.934 30.686 29.700 0.087 0.000 0.884 11 E HN 0.179 nan 8.360 nan 0.000 0.491 12 G N 1.657 110.435 108.800 -0.036 0.000 2.741 12 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.222 12 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.222 12 G C -1.045 173.798 174.900 -0.095 0.000 1.364 12 G CA -0.168 44.891 45.100 -0.069 0.000 0.866 12 G HN 0.160 nan 8.290 nan 0.000 0.555 13 L N -0.074 121.090 121.223 -0.099 0.000 2.439 13 L HA 0.869 5.208 4.340 -0.001 0.000 0.270 13 L C -0.185 176.635 176.870 -0.082 0.000 0.972 13 L CA -0.727 54.065 54.840 -0.080 0.000 0.836 13 L CB 1.728 43.746 42.059 -0.069 0.000 1.255 13 L HN 0.797 nan 8.230 nan 0.000 0.404 14 R N 5.756 126.232 120.500 -0.041 0.000 2.502 14 R HA 0.472 4.811 4.340 -0.001 0.000 0.300 14 R C -0.028 176.317 176.300 0.075 0.000 0.984 14 R CA -0.683 55.393 56.100 -0.040 0.000 0.882 14 R CB 1.800 31.942 30.300 -0.263 0.000 1.180 14 R HN 0.712 nan 8.270 nan 0.000 0.444 15 L N 1.397 122.650 121.223 0.049 0.000 2.591 15 L HA 0.165 4.504 4.340 -0.001 0.000 0.228 15 L C 0.451 177.370 176.870 0.080 0.000 1.133 15 L CA 0.538 55.415 54.840 0.061 0.000 0.880 15 L CB -0.138 41.941 42.059 0.033 0.000 1.033 15 L HN 0.374 nan 8.230 nan 0.000 0.450 16 K N 0.544 121.012 120.400 0.113 0.000 2.371 16 K HA 0.444 4.763 4.320 -0.001 0.000 0.251 16 K C -0.293 176.428 176.600 0.201 0.000 0.934 16 K CA -0.625 55.733 56.287 0.119 0.000 0.798 16 K CB 1.663 34.215 32.500 0.087 0.000 1.204 16 K HN -0.136 nan 8.250 nan 0.000 0.427 17 I N 4.942 125.602 120.570 0.150 0.000 2.919 17 I HA -0.053 4.117 4.170 -0.001 0.000 0.303 17 I C -0.145 176.142 176.117 0.283 0.000 1.221 17 I CA 0.658 62.056 61.300 0.163 0.000 1.444 17 I CB -0.211 37.822 38.000 0.054 0.000 1.331 17 I HN 0.663 nan 8.210 nan 0.000 0.572 18 Y N 4.121 124.527 120.300 0.177 0.000 2.655 18 Y HA 0.617 5.166 4.550 -0.001 0.000 0.336 18 Y C -1.258 174.743 175.900 0.168 0.000 1.154 18 Y CA -1.524 56.669 58.100 0.156 0.000 1.055 18 Y CB 1.048 39.563 38.460 0.091 0.000 1.295 18 Y HN 0.263 nan 8.280 nan 0.000 0.465 19 K N 2.328 122.836 120.400 0.181 0.000 2.159 19 K HA 0.211 4.530 4.320 -0.001 0.000 0.266 19 K C -0.902 175.752 176.600 0.089 0.000 0.975 19 K CA -0.772 55.496 56.287 -0.031 0.000 0.865 19 K CB 1.325 33.769 32.500 -0.093 0.000 1.087 19 K HN 0.874 nan 8.250 nan 0.000 0.446 20 D N 0.495 120.869 120.400 -0.044 0.000 2.376 20 D HA -0.067 4.572 4.640 -0.001 0.000 0.268 20 D C 1.201 177.519 176.300 0.030 0.000 1.252 20 D CA -0.128 53.921 54.000 0.081 0.000 1.041 20 D CB -0.029 40.803 40.800 0.054 0.000 1.109 20 D HN 0.543 nan 8.370 nan 0.000 0.552 21 T N -3.024 111.556 114.554 0.045 0.000 2.915 21 T HA -0.118 4.231 4.350 -0.001 0.000 0.269 21 T C 1.075 175.718 174.700 -0.094 0.000 1.071 21 T CA 0.844 62.942 62.100 -0.003 0.000 1.132 21 T CB -0.288 68.595 68.868 0.025 0.000 0.878 21 T HN 0.399 nan 8.240 nan 0.000 0.479 22 E N 1.025 121.112 120.200 -0.189 0.000 2.489 22 E HA 0.239 4.588 4.350 -0.001 0.000 0.193 22 E C 1.592 177.820 176.600 -0.620 0.000 1.057 22 E CA 0.543 56.700 56.400 -0.404 0.000 0.866 22 E CB 0.018 29.362 29.700 -0.594 0.000 0.916 22 E HN 0.770 nan 8.360 nan 0.000 0.500 23 G N 1.001 109.540 108.800 -0.436 0.000 2.157 23 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.239 23 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.239 23 G C -0.049 174.590 174.900 -0.434 0.000 0.982 23 G CA -0.044 44.817 45.100 -0.398 0.000 0.650 23 G HN 0.306 nan 8.290 nan 0.000 0.527 24 Y N -0.706 119.477 120.300 -0.195 0.000 2.335 24 Y HA 0.569 5.119 4.550 -0.001 0.000 0.323 24 Y C 0.918 176.649 175.900 -0.283 0.000 1.224 24 Y CA -1.391 56.563 58.100 -0.243 0.000 1.241 24 Y CB 0.823 39.205 38.460 -0.129 0.000 1.235 24 Y HN 0.136 nan 8.280 nan 0.000 0.492 25 Y N 1.717 122.067 120.300 0.084 0.000 2.605 25 Y HA 0.132 4.681 4.550 -0.001 0.000 0.336 25 Y C 0.319 176.134 175.900 -0.142 0.000 1.111 25 Y CA 0.192 58.259 58.100 -0.054 0.000 1.422 25 Y CB 0.298 38.745 38.460 -0.021 0.000 1.193 25 Y HN 0.512 nan 8.280 nan 0.000 0.526 26 T N 4.953 119.401 114.554 -0.177 0.000 2.896 26 T HA 0.689 5.039 4.350 -0.001 0.000 0.297 26 T C -1.191 173.298 174.700 -0.352 0.000 1.108 26 T CA -0.734 61.148 62.100 -0.364 0.000 1.004 26 T CB 2.200 70.658 68.868 -0.684 0.000 1.159 26 T HN 0.515 nan 8.240 nan 0.000 0.499 27 I N -0.345 120.214 120.570 -0.020 0.000 3.093 27 I HA 0.588 4.757 4.170 -0.001 0.000 0.308 27 I C 0.563 176.858 176.117 0.297 0.000 1.303 27 I CA 0.310 61.735 61.300 0.208 0.000 0.975 27 I CB 1.633 39.722 38.000 0.148 0.000 1.286 27 I HN 0.917 nan 8.210 nan 0.000 0.459 28 G N 4.539 113.500 108.800 0.267 0.000 2.556 28 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.283 28 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.283 28 G C -0.079 174.915 174.900 0.157 0.000 1.177 28 G CA 0.341 45.543 45.100 0.170 0.000 0.978 28 G HN 0.758 nan 8.290 nan 0.000 0.554 29 I N 2.653 123.274 120.570 0.085 0.000 2.325 29 I HA 0.477 4.646 4.170 -0.001 0.000 0.285 29 I C 1.420 177.663 176.117 0.210 0.000 1.128 29 I CA 0.786 62.057 61.300 -0.049 0.000 1.261 29 I CB 0.182 37.802 38.000 -0.634 0.000 1.529 29 I HN 1.803 nan 8.210 nan 0.000 0.557 30 G N 2.505 111.493 108.800 0.313 0.000 2.179 30 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.257 30 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.257 30 G C 0.197 175.241 174.900 0.241 0.000 1.010 30 G CA 0.003 45.321 45.100 0.364 0.000 0.736 30 G HN 0.724 nan 8.290 nan 0.000 0.513 31 H N -0.176 118.978 119.070 0.139 0.000 3.004 31 H HA 0.502 5.057 4.556 -0.001 0.000 0.267 31 H C 0.750 176.071 175.328 -0.012 0.000 1.165 31 H CA -0.784 55.292 56.048 0.046 0.000 1.450 31 H CB 0.247 30.059 29.762 0.084 0.000 1.488 31 H HN 0.341 nan 8.280 nan 0.000 0.478 32 L N 5.626 126.615 121.223 -0.390 0.000 2.513 32 L HA 0.013 4.352 4.340 -0.001 0.000 0.272 32 L C -0.093 176.583 176.870 -0.323 0.000 1.187 32 L CA 0.601 55.269 54.840 -0.287 0.000 0.895 32 L CB 0.169 42.077 42.059 -0.251 0.000 1.147 32 L HN 0.853 nan 8.230 nan 0.000 0.483 33 L N 2.951 124.106 121.223 -0.113 0.000 2.269 33 L HA 0.245 4.584 4.340 -0.001 0.000 0.200 33 L C 0.804 177.644 176.870 -0.048 0.000 1.069 33 L CA 0.678 55.500 54.840 -0.030 0.000 0.804 33 L CB -0.031 42.061 42.059 0.054 0.000 0.987 33 L HN 0.768 nan 8.230 nan 0.000 0.468 34 T N -1.759 112.775 114.554 -0.033 0.000 2.885 34 T HA 0.227 4.576 4.350 -0.001 0.000 0.322 34 T C -0.247 174.371 174.700 -0.137 0.000 1.387 34 T CA -0.617 61.448 62.100 -0.059 0.000 1.041 34 T CB 1.789 70.668 68.868 0.018 0.000 1.287 34 T HN -0.032 nan 8.240 nan 0.000 0.491 35 K N 1.158 121.394 120.400 -0.273 0.000 2.393 35 K HA 0.192 4.511 4.320 -0.001 0.000 0.193 35 K C 0.927 177.463 176.600 -0.107 0.000 1.026 35 K CA -0.053 55.924 56.287 -0.517 0.000 1.064 35 K CB 0.322 32.411 32.500 -0.685 0.000 0.833 35 K HN 0.504 nan 8.250 nan 0.000 0.521 36 S N 1.418 117.116 115.700 -0.004 0.000 2.576 36 S HA 0.123 4.592 4.470 -0.001 0.000 0.276 36 S C -1.876 172.833 174.600 0.183 0.000 1.339 36 S CA -1.323 56.923 58.200 0.077 0.000 1.039 36 S CB 0.786 64.017 63.200 0.053 0.000 0.902 36 S HN -0.087 nan 8.310 nan 0.000 0.516 37 P HA 0.105 nan 4.420 nan 0.000 0.241 37 P C -0.008 177.462 177.300 0.282 0.000 1.191 37 P CA 0.285 63.494 63.100 0.183 0.000 0.771 37 P CB 0.022 31.785 31.700 0.105 0.000 0.929 38 S N 0.332 116.163 115.700 0.218 0.000 2.452 38 S HA 0.196 4.666 4.470 -0.001 0.000 0.284 38 S C 1.007 175.611 174.600 0.007 0.000 1.171 38 S CA -0.708 57.570 58.200 0.131 0.000 1.064 38 S CB 0.183 63.415 63.200 0.053 0.000 0.967 38 S HN -0.113 nan 8.310 nan 0.000 0.484 39 L N 5.925 127.077 121.223 -0.118 0.000 2.191 39 L HA 0.010 4.349 4.340 -0.001 0.000 0.212 39 L C 1.782 178.470 176.870 -0.304 0.000 1.103 39 L CA 1.808 56.345 54.840 -0.505 0.000 0.769 39 L CB -0.611 41.262 42.059 -0.310 0.000 0.908 39 L HN 0.659 nan 8.230 nan 0.000 0.438 40 N N 0.029 118.645 118.700 -0.141 0.000 2.171 40 N HA -0.042 4.698 4.740 -0.001 0.000 0.184 40 N C 1.846 177.309 175.510 -0.078 0.000 1.021 40 N CA 1.365 54.361 53.050 -0.089 0.000 0.854 40 N CB -0.270 38.190 38.487 -0.044 0.000 0.994 40 N HN 0.506 nan 8.380 nan 0.000 0.426 41 A N 1.069 123.854 122.820 -0.058 0.000 1.933 41 A HA 0.011 4.330 4.320 -0.001 0.000 0.218 41 A C 2.349 179.899 177.584 -0.057 0.000 1.175 41 A CA 1.823 53.839 52.037 -0.034 0.000 0.628 41 A CB -0.673 18.328 19.000 0.001 0.000 0.814 41 A HN 0.309 nan 8.150 nan 0.000 0.444 42 A N -0.103 122.641 122.820 -0.127 0.000 1.877 42 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 42 A C 2.098 179.614 177.584 -0.115 0.000 1.186 42 A CA 1.890 53.836 52.037 -0.151 0.000 0.620 42 A CB -0.444 18.302 19.000 -0.423 0.000 0.822 42 A HN 0.517 nan 8.150 nan 0.000 0.443 43 K N -0.384 119.933 120.400 -0.137 0.000 2.147 43 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 43 K C 2.396 178.968 176.600 -0.046 0.000 1.049 43 K CA 1.299 57.536 56.287 -0.083 0.000 0.936 43 K CB -0.143 32.308 32.500 -0.082 0.000 0.722 43 K HN 0.475 nan 8.250 nan 0.000 0.446 44 S N 0.692 116.366 115.700 -0.043 0.000 2.371 44 S HA -0.105 4.365 4.470 -0.001 0.000 0.224 44 S C 1.766 176.358 174.600 -0.012 0.000 1.029 44 S CA 0.938 59.123 58.200 -0.024 0.000 0.978 44 S CB -0.025 63.161 63.200 -0.023 0.000 0.833 44 S HN 0.177 nan 8.310 nan 0.000 0.466 45 E N 0.961 121.155 120.200 -0.010 0.000 2.150 45 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 45 E C 2.030 178.644 176.600 0.023 0.000 0.985 45 E CA 0.679 57.084 56.400 0.009 0.000 0.814 45 E CB -0.518 29.190 29.700 0.013 0.000 0.752 45 E HN 0.471 nan 8.360 nan 0.000 0.466 46 L N 1.863 123.093 121.223 0.012 0.000 2.017 46 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 46 L C 1.515 178.390 176.870 0.007 0.000 1.073 46 L CA 1.929 56.780 54.840 0.019 0.000 0.745 46 L CB -0.535 41.528 42.059 0.007 0.000 0.894 46 L HN -0.094 nan 8.230 nan 0.000 0.432 47 D N -0.329 120.070 120.400 -0.001 0.000 2.144 47 D HA -0.227 4.412 4.640 -0.001 0.000 0.199 47 D C 2.114 178.414 176.300 -0.000 0.000 0.984 47 D CA 1.431 55.429 54.000 -0.003 0.000 0.834 47 D CB -0.056 40.740 40.800 -0.006 0.000 0.955 47 D HN 0.435 nan 8.370 nan 0.000 0.465 48 K N 0.843 121.245 120.400 0.003 0.000 2.057 48 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 48 K C 2.032 178.637 176.600 0.008 0.000 1.049 48 K CA 1.329 57.620 56.287 0.006 0.000 0.931 48 K CB -0.056 32.449 32.500 0.008 0.000 0.714 48 K HN 0.005 nan 8.250 nan 0.000 0.440 49 A N 1.073 123.901 122.820 0.014 0.000 1.908 49 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 49 A C 1.968 179.541 177.584 -0.018 0.000 1.181 49 A CA 1.424 53.464 52.037 0.005 0.000 0.627 49 A CB -0.356 18.650 19.000 0.010 0.000 0.818 49 A HN 0.348 nan 8.150 nan 0.000 0.445 50 I N -1.849 118.712 120.570 -0.015 0.000 3.462 50 I HA 0.140 4.309 4.170 -0.001 0.000 0.290 50 I C 1.794 177.907 176.117 -0.007 0.000 1.236 50 I CA 1.255 62.545 61.300 -0.015 0.000 1.418 50 I CB -1.169 36.823 38.000 -0.013 0.000 1.102 50 I HN 0.530 nan 8.210 nan 0.000 0.441 51 G N 2.809 111.607 108.800 -0.004 0.000 2.137 51 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.237 51 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.237 51 G C 0.415 175.314 174.900 -0.002 0.000 1.002 51 G CA 0.533 45.632 45.100 -0.002 0.000 0.702 51 G HN 0.575 nan 8.290 nan 0.000 0.515 52 R N -1.801 118.697 120.500 -0.002 0.000 2.752 52 R HA 0.544 4.883 4.340 -0.001 0.000 0.271 52 R C -1.181 175.117 176.300 -0.003 0.000 1.026 52 R CA -0.959 55.140 56.100 -0.002 0.000 0.901 52 R CB 0.290 30.589 30.300 -0.001 0.000 1.243 52 R HN -0.007 nan 8.270 nan 0.000 0.463 53 N N 0.746 119.444 118.700 -0.003 0.000 2.415 53 N HA 0.054 4.794 4.740 -0.001 0.000 0.250 53 N C 0.547 176.056 175.510 -0.003 0.000 1.127 53 N CA 0.277 53.325 53.050 -0.004 0.000 0.945 53 N CB 1.438 39.922 38.487 -0.004 0.000 1.196 53 N HN 0.679 nan 8.380 nan 0.000 0.499 54 T N -0.073 114.479 114.554 -0.003 0.000 3.044 54 T HA 0.018 4.368 4.350 -0.001 0.000 0.255 54 T C 0.901 175.600 174.700 -0.001 0.000 1.073 54 T CA 0.237 62.337 62.100 -0.000 0.000 1.125 54 T CB -0.142 68.727 68.868 0.002 0.000 0.908 54 T HN 0.535 nan 8.240 nan 0.000 0.480 55 N N 0.832 119.528 118.700 -0.006 0.000 2.776 55 N HA -0.145 4.595 4.740 -0.001 0.000 0.249 55 N C 0.925 176.431 175.510 -0.007 0.000 1.111 55 N CA 1.492 54.537 53.050 -0.008 0.000 0.711 55 N CB -1.617 36.867 38.487 -0.004 0.000 1.065 55 N HN 1.247 nan 8.380 nan 0.000 0.556 56 G N -2.771 106.024 108.800 -0.008 0.000 2.159 56 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.256 56 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.256 56 G C -0.098 174.814 174.900 0.021 0.000 0.977 56 G CA 0.389 45.487 45.100 -0.003 0.000 0.652 56 G HN 1.016 nan 8.290 nan 0.000 0.531 57 V N 1.706 121.631 119.914 0.019 0.000 2.638 57 V HA 0.769 4.888 4.120 -0.001 0.000 0.306 57 V C 0.381 176.490 176.094 0.024 0.000 1.052 57 V CA -0.383 61.934 62.300 0.028 0.000 0.885 57 V CB 1.898 33.734 31.823 0.022 0.000 0.999 57 V HN 0.753 nan 8.190 nan 0.000 0.424 58 I N 1.225 121.813 120.570 0.031 0.000 3.108 58 I HA 0.894 5.063 4.170 -0.001 0.000 0.312 58 I C 0.253 176.385 176.117 0.024 0.000 1.095 58 I CA -0.593 60.722 61.300 0.025 0.000 1.000 58 I CB 2.553 40.569 38.000 0.027 0.000 1.229 58 I HN 0.654 nan 8.210 nan 0.000 0.454 59 T N -0.806 113.759 114.554 0.019 0.000 2.902 59 T HA 0.308 4.658 4.350 -0.001 0.000 0.280 59 T C 0.792 175.505 174.700 0.021 0.000 0.992 59 T CA -0.486 61.624 62.100 0.017 0.000 1.015 59 T CB 1.713 70.588 68.868 0.012 0.000 1.044 59 T HN 0.880 nan 8.240 nan 0.000 0.520 60 K N 0.488 120.899 120.400 0.018 0.000 2.044 60 K HA -0.218 4.101 4.320 -0.001 0.000 0.210 60 K C 1.671 178.288 176.600 0.029 0.000 1.049 60 K CA 2.307 58.607 56.287 0.020 0.000 0.927 60 K CB -0.487 32.021 32.500 0.013 0.000 0.713 60 K HN 0.734 nan 8.250 nan 0.000 0.443 61 D N 0.128 120.542 120.400 0.023 0.000 2.116 61 D HA -0.167 4.472 4.640 -0.001 0.000 0.193 61 D C 1.734 178.053 176.300 0.032 0.000 0.998 61 D CA 1.601 55.616 54.000 0.025 0.000 0.836 61 D CB 0.086 40.894 40.800 0.014 0.000 0.951 61 D HN 0.324 nan 8.370 nan 0.000 0.449 62 E N -0.041 120.174 120.200 0.025 0.000 2.077 62 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 62 E C 2.122 178.741 176.600 0.031 0.000 0.989 62 E CA 0.917 57.329 56.400 0.020 0.000 0.800 62 E CB -0.100 29.607 29.700 0.012 0.000 0.746 62 E HN 0.267 nan 8.360 nan 0.000 0.452 63 A N 1.186 124.032 122.820 0.044 0.000 1.902 63 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 63 A C 1.910 179.568 177.584 0.123 0.000 1.181 63 A CA 1.537 53.613 52.037 0.065 0.000 0.623 63 A CB -0.362 18.669 19.000 0.053 0.000 0.818 63 A HN 0.151 nan 8.150 nan 0.000 0.443 64 E N -0.703 119.571 120.200 0.124 0.000 2.152 64 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 64 E C 2.046 178.765 176.600 0.198 0.000 0.983 64 E CA 1.216 57.738 56.400 0.204 0.000 0.818 64 E CB -0.043 29.742 29.700 0.141 0.000 0.758 64 E HN 0.693 nan 8.360 nan 0.000 0.467 65 K N 0.854 121.321 120.400 0.112 0.000 2.103 65 K HA -0.108 4.211 4.320 -0.001 0.000 0.204 65 K C 1.958 178.616 176.600 0.097 0.000 1.052 65 K CA 0.761 57.097 56.287 0.082 0.000 0.945 65 K CB 0.027 32.550 32.500 0.039 0.000 0.722 65 K HN 0.079 nan 8.250 nan 0.000 0.443 66 L N 0.282 121.552 121.223 0.078 0.000 2.046 66 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 66 L C 2.405 179.420 176.870 0.241 0.000 1.077 66 L CA 1.357 56.217 54.840 0.033 0.000 0.747 66 L CB -0.451 41.509 42.059 -0.164 0.000 0.896 66 L HN 0.250 nan 8.230 nan 0.000 0.432 67 F N 1.043 121.083 119.950 0.149 0.000 2.102 67 F HA -0.279 4.247 4.527 -0.001 0.000 0.298 67 F C 2.230 178.213 175.800 0.306 0.000 1.105 67 F CA 1.734 59.892 58.000 0.264 0.000 1.239 67 F CB -0.069 39.078 39.000 0.245 0.000 0.991 67 F HN 0.153 nan 8.300 nan 0.000 0.474 68 N N -0.161 118.690 118.700 0.251 0.000 2.104 68 N HA -0.248 4.491 4.740 -0.001 0.000 0.190 68 N C 1.658 177.250 175.510 0.137 0.000 1.024 68 N CA 1.621 54.775 53.050 0.174 0.000 0.853 68 N CB -0.187 38.359 38.487 0.097 0.000 1.008 68 N HN 0.458 nan 8.380 nan 0.000 0.424 69 Q N 0.323 120.203 119.800 0.134 0.000 2.124 69 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 69 Q C 1.050 177.123 176.000 0.121 0.000 0.977 69 Q CA 1.065 56.931 55.803 0.106 0.000 0.850 69 Q CB 0.091 28.883 28.738 0.089 0.000 0.901 69 Q HN 0.395 nan 8.270 nan 0.000 0.429 70 D N -0.079 120.439 120.400 0.197 0.000 2.144 70 D HA -0.113 4.526 4.640 -0.001 0.000 0.200 70 D C 1.961 178.390 176.300 0.216 0.000 0.978 70 D CA 0.854 54.982 54.000 0.213 0.000 0.833 70 D CB -0.110 40.868 40.800 0.296 0.000 0.961 70 D HN 0.054 nan 8.370 nan 0.000 0.470 71 V N 1.049 121.050 119.914 0.144 0.000 2.307 71 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 71 V C 2.150 178.231 176.094 -0.022 0.000 1.045 71 V CA 1.832 64.100 62.300 -0.053 0.000 1.024 71 V CB -0.477 31.000 31.823 -0.577 0.000 0.651 71 V HN 0.086 nan 8.190 nan 0.000 0.449 72 D N 0.393 120.804 120.400 0.018 0.000 2.104 72 D HA -0.168 4.471 4.640 -0.001 0.000 0.194 72 D C 2.115 178.421 176.300 0.009 0.000 0.994 72 D CA 1.693 55.707 54.000 0.022 0.000 0.830 72 D CB -0.182 40.645 40.800 0.045 0.000 0.959 72 D HN 0.361 nan 8.370 nan 0.000 0.452 73 A N 0.374 123.208 122.820 0.024 0.000 1.933 73 A HA 0.050 4.370 4.320 -0.001 0.000 0.218 73 A C 2.361 179.940 177.584 -0.009 0.000 1.175 73 A CA 2.195 54.236 52.037 0.006 0.000 0.628 73 A CB -1.046 17.961 19.000 0.012 0.000 0.814 73 A HN 0.328 nan 8.150 nan 0.000 0.444 74 A N -0.386 122.443 122.820 0.015 0.000 1.865 74 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 74 A C 2.238 179.799 177.584 -0.040 0.000 1.191 74 A CA 1.939 53.985 52.037 0.016 0.000 0.623 74 A CB -1.142 17.923 19.000 0.108 0.000 0.826 74 A HN 0.427 nan 8.150 nan 0.000 0.444 75 V N 0.001 119.880 119.914 -0.059 0.000 2.282 75 V HA -0.323 3.797 4.120 -0.001 0.000 0.249 75 V C 2.679 178.672 176.094 -0.168 0.000 1.057 75 V CA 2.463 64.681 62.300 -0.137 0.000 1.032 75 V CB -0.864 30.900 31.823 -0.099 0.000 0.645 75 V HN 0.527 nan 8.190 nan 0.000 0.447 76 R N -0.113 120.330 120.500 -0.096 0.000 2.081 76 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 76 R C 2.495 178.746 176.300 -0.082 0.000 1.131 76 R CA 1.425 57.477 56.100 -0.080 0.000 0.960 76 R CB -0.873 29.401 30.300 -0.043 0.000 0.856 76 R HN 0.618 nan 8.270 nan 0.000 0.436 77 G N 1.244 110.002 108.800 -0.071 0.000 2.446 77 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 77 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 77 G C 1.434 176.285 174.900 -0.081 0.000 1.168 77 G CA 0.775 45.837 45.100 -0.062 0.000 0.771 77 G HN 0.184 nan 8.290 nan 0.000 0.551 78 I N 0.457 120.954 120.570 -0.122 0.000 2.226 78 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 78 I C 2.639 178.659 176.117 -0.161 0.000 1.100 78 I CA 0.694 61.904 61.300 -0.149 0.000 1.374 78 I CB -0.171 37.663 38.000 -0.275 0.000 1.057 78 I HN 0.129 nan 8.210 nan 0.000 0.413 79 L N -0.061 121.043 121.223 -0.199 0.000 2.201 79 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 79 L C 2.498 179.323 176.870 -0.075 0.000 1.105 79 L CA 1.132 55.882 54.840 -0.150 0.000 0.775 79 L CB -0.489 41.479 42.059 -0.151 0.000 0.913 79 L HN 0.186 nan 8.230 nan 0.000 0.440 80 R N -0.668 119.793 120.500 -0.064 0.000 2.254 80 R HA 0.049 4.389 4.340 -0.001 0.000 0.195 80 R C 0.756 177.039 176.300 -0.029 0.000 0.957 80 R CA -0.102 55.975 56.100 -0.039 0.000 1.024 80 R CB 0.085 30.363 30.300 -0.036 0.000 0.952 80 R HN 0.248 nan 8.270 nan 0.000 0.484 81 N N 0.567 119.247 118.700 -0.032 0.000 2.444 81 N HA 0.071 4.810 4.740 -0.001 0.000 0.271 81 N C 0.291 175.796 175.510 -0.007 0.000 1.069 81 N CA 0.089 53.128 53.050 -0.019 0.000 0.965 81 N CB 1.766 40.241 38.487 -0.021 0.000 1.092 81 N HN 0.033 nan 8.380 nan 0.000 0.476 82 A N 4.069 126.888 122.820 -0.002 0.000 2.067 82 A HA -0.073 4.246 4.320 -0.001 0.000 0.219 82 A C 1.831 179.422 177.584 0.011 0.000 1.158 82 A CA 1.248 53.288 52.037 0.005 0.000 0.661 82 A CB 0.069 19.071 19.000 0.004 0.000 0.801 82 A HN 0.684 nan 8.150 nan 0.000 0.452 83 K N -0.672 119.736 120.400 0.012 0.000 2.262 83 K HA 0.295 4.614 4.320 -0.001 0.000 0.200 83 K C 1.574 178.191 176.600 0.028 0.000 1.049 83 K CA 0.474 56.772 56.287 0.019 0.000 0.979 83 K CB -0.078 32.434 32.500 0.019 0.000 0.773 83 K HN 0.448 nan 8.250 nan 0.000 0.474 84 L N 0.267 121.505 121.223 0.025 0.000 2.168 84 L HA 0.032 4.372 4.340 -0.001 0.000 0.203 84 L C 2.304 179.218 176.870 0.073 0.000 1.078 84 L CA 0.747 55.612 54.840 0.043 0.000 0.780 84 L CB -0.273 41.798 42.059 0.020 0.000 0.939 84 L HN 0.077 nan 8.230 nan 0.000 0.451 85 K N 0.691 121.117 120.400 0.043 0.000 2.059 85 K HA -0.198 4.122 4.320 -0.001 0.000 0.212 85 K C -0.593 176.077 176.600 0.116 0.000 1.050 85 K CA 1.910 58.234 56.287 0.062 0.000 0.927 85 K CB -0.780 31.733 32.500 0.022 0.000 0.714 85 K HN 0.169 nan 8.250 nan 0.000 0.447 86 P HA -0.108 nan 4.420 nan 0.000 0.218 86 P C 1.396 178.750 177.300 0.091 0.000 1.149 86 P CA 0.968 64.113 63.100 0.076 0.000 0.817 86 P CB 0.027 31.755 31.700 0.046 0.000 0.785 87 V N -1.216 118.760 119.914 0.102 0.000 2.323 87 V HA -0.247 3.872 4.120 -0.001 0.000 0.244 87 V C 2.439 178.620 176.094 0.144 0.000 1.041 87 V CA 1.564 63.927 62.300 0.105 0.000 1.025 87 V CB -1.549 30.330 31.823 0.092 0.000 0.656 87 V HN -0.016 nan 8.190 nan 0.000 0.451 88 Y N 1.574 121.906 120.300 0.054 0.000 2.114 88 Y HA -0.307 4.242 4.550 -0.002 0.000 0.282 88 Y C 2.442 178.374 175.900 0.053 0.000 1.165 88 Y CA 2.236 60.370 58.100 0.057 0.000 1.148 88 Y CB -0.312 38.171 38.460 0.039 0.000 0.972 88 Y HN 0.294 nan 8.280 nan 0.000 0.504 89 D N -0.804 119.728 120.400 0.220 0.000 2.182 89 D HA -0.179 4.460 4.640 -0.001 0.000 0.201 89 D C 2.380 178.706 176.300 0.044 0.000 0.986 89 D CA 1.651 55.727 54.000 0.126 0.000 0.847 89 D CB -0.479 40.395 40.800 0.123 0.000 0.942 89 D HN 0.490 nan 8.370 nan 0.000 0.467 90 S N -0.646 115.084 115.700 0.050 0.000 2.489 90 S HA 0.001 4.471 4.470 -0.001 0.000 0.228 90 S C 1.003 175.635 174.600 0.053 0.000 0.995 90 S CA -0.078 58.150 58.200 0.048 0.000 0.934 90 S CB -0.140 63.092 63.200 0.053 0.000 0.771 90 S HN 0.099 nan 8.310 nan 0.000 0.522 91 L N 3.069 124.294 121.223 0.004 0.000 2.399 91 L HA 0.364 4.703 4.340 -0.001 0.000 0.266 91 L C 0.578 177.404 176.870 -0.074 0.000 1.114 91 L CA -0.927 53.914 54.840 0.001 0.000 0.804 91 L CB 0.606 42.641 42.059 -0.040 0.000 1.146 91 L HN 0.393 nan 8.230 nan 0.000 0.451 92 D N 1.423 121.787 120.400 -0.061 0.000 2.384 92 D HA 0.045 4.684 4.640 -0.001 0.000 0.244 92 D C 0.792 176.993 176.300 -0.165 0.000 1.251 92 D CA -0.099 53.842 54.000 -0.099 0.000 0.961 92 D CB 1.336 42.073 40.800 -0.106 0.000 1.116 92 D HN 0.577 nan 8.370 nan 0.000 0.484 93 A N 0.716 123.454 122.820 -0.137 0.000 1.933 93 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 93 A C 2.372 179.846 177.584 -0.183 0.000 1.175 93 A CA 1.467 53.428 52.037 -0.126 0.000 0.628 93 A CB -0.824 18.153 19.000 -0.039 0.000 0.814 93 A HN 0.443 nan 8.150 nan 0.000 0.444 94 V N -0.133 119.600 119.914 -0.303 0.000 2.307 94 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 94 V C 2.582 178.337 176.094 -0.565 0.000 1.045 94 V CA 2.111 64.050 62.300 -0.601 0.000 1.024 94 V CB -0.805 30.506 31.823 -0.853 0.000 0.651 94 V HN 0.519 nan 8.190 nan 0.000 0.449 95 R N -0.230 120.007 120.500 -0.439 0.000 2.120 95 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 95 R C 2.519 178.659 176.300 -0.266 0.000 1.123 95 R CA 1.252 57.132 56.100 -0.367 0.000 0.975 95 R CB -0.336 29.839 30.300 -0.208 0.000 0.866 95 R HN 0.480 nan 8.270 nan 0.000 0.446 96 R N 0.300 120.646 120.500 -0.258 0.000 2.105 96 R HA -0.103 4.236 4.340 -0.001 0.000 0.239 96 R C 2.333 178.571 176.300 -0.104 0.000 1.135 96 R CA 1.432 57.367 56.100 -0.274 0.000 0.967 96 R CB -0.353 29.644 30.300 -0.505 0.000 0.861 96 R HN 0.207 nan 8.270 nan 0.000 0.442 97 A N 1.176 123.912 122.820 -0.139 0.000 1.933 97 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 97 A C 2.365 179.859 177.584 -0.150 0.000 1.175 97 A CA 1.667 53.665 52.037 -0.065 0.000 0.628 97 A CB -0.619 18.435 19.000 0.091 0.000 0.814 97 A HN 0.406 nan 8.150 nan 0.000 0.444 98 A N -0.625 121.975 122.820 -0.367 0.000 1.940 98 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 98 A C 2.126 179.519 177.584 -0.318 0.000 1.176 98 A CA 1.774 53.469 52.037 -0.570 0.000 0.631 98 A CB -0.550 17.597 19.000 -1.422 0.000 0.814 98 A HN 0.645 nan 8.150 nan 0.000 0.446 99 L N -0.220 120.963 121.223 -0.066 0.000 2.109 99 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 99 L C 2.181 179.121 176.870 0.117 0.000 1.086 99 L CA 1.463 56.432 54.840 0.215 0.000 0.760 99 L CB -0.348 41.904 42.059 0.322 0.000 0.910 99 L HN 0.431 nan 8.230 nan 0.000 0.437 100 I N -0.348 120.282 120.570 0.101 0.000 2.226 100 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 100 I C 2.354 178.512 176.117 0.068 0.000 1.100 100 I CA 1.265 62.613 61.300 0.081 0.000 1.374 100 I CB -0.616 37.419 38.000 0.057 0.000 1.057 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 N N 1.574 120.290 118.700 0.026 0.000 2.043 101 N HA -0.214 4.526 4.740 -0.001 0.000 0.193 101 N C 1.958 177.542 175.510 0.125 0.000 1.037 101 N CA 1.897 54.980 53.050 0.054 0.000 0.851 101 N CB -0.149 38.356 38.487 0.031 0.000 1.027 101 N HN 0.271 nan 8.380 nan 0.000 0.422 102 M N -0.034 119.595 119.600 0.047 0.000 2.080 102 M HA -0.149 4.330 4.480 -0.001 0.000 0.260 102 M C 2.251 178.513 176.300 -0.063 0.000 1.068 102 M CA 1.244 56.486 55.300 -0.097 0.000 1.109 102 M CB -0.313 32.109 32.600 -0.297 0.000 1.342 102 M HN -0.038 nan 8.290 nan 0.000 0.405 103 V N -0.208 119.704 119.914 -0.003 0.000 2.427 103 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 103 V C 2.106 178.243 176.094 0.071 0.000 1.051 103 V CA 1.733 64.037 62.300 0.007 0.000 1.048 103 V CB -0.769 31.061 31.823 0.012 0.000 0.666 103 V HN 0.372 nan 8.190 nan 0.000 0.456 104 F N 0.541 120.484 119.950 -0.012 0.000 2.171 104 F HA -0.212 4.314 4.527 -0.002 0.000 0.300 104 F C 2.508 178.332 175.800 0.040 0.000 1.090 104 F CA 2.254 60.267 58.000 0.022 0.000 1.293 104 F CB -0.082 38.947 39.000 0.048 0.000 1.013 104 F HN 0.119 nan 8.300 nan 0.000 0.486 105 Q N -0.061 119.905 119.800 0.278 0.000 2.096 105 Q HA -0.145 4.194 4.340 -0.001 0.000 0.197 105 Q C 2.002 178.052 176.000 0.083 0.000 0.964 105 Q CA 1.738 57.669 55.803 0.214 0.000 0.838 105 Q CB -0.015 28.884 28.738 0.269 0.000 0.906 105 Q HN 0.623 nan 8.270 nan 0.000 0.444 106 M N -2.302 117.308 119.600 0.016 0.000 2.306 106 M HA 0.363 4.843 4.480 -0.001 0.000 0.292 106 M C 0.255 176.538 176.300 -0.029 0.000 1.018 106 M CA 0.628 55.923 55.300 -0.009 0.000 1.007 106 M CB 1.487 34.054 32.600 -0.055 0.000 1.510 106 M HN 0.100 nan 8.290 nan 0.000 0.537 107 G N 1.997 110.769 108.800 -0.047 0.000 2.716 107 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.686 107 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.686 107 G C -0.108 174.766 174.900 -0.044 0.000 1.337 107 G CA 0.090 45.159 45.100 -0.051 0.000 0.829 107 G HN 0.576 nan 8.290 nan 0.000 0.599 108 E N -0.325 119.851 120.200 -0.039 0.000 2.070 108 E HA -0.179 4.171 4.350 -0.001 0.000 0.197 108 E C 2.614 179.204 176.600 -0.017 0.000 1.004 108 E CA 2.177 58.558 56.400 -0.031 0.000 0.805 108 E CB -0.168 29.514 29.700 -0.030 0.000 0.744 108 E HN 0.652 nan 8.360 nan 0.000 0.451 109 T N -0.247 114.301 114.554 -0.010 0.000 2.684 109 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 109 T C 1.703 176.421 174.700 0.030 0.000 1.036 109 T CA 1.278 63.382 62.100 0.007 0.000 1.148 109 T CB -0.729 68.142 68.868 0.004 0.000 0.863 109 T HN 0.415 nan 8.240 nan 0.000 0.436 110 G N 1.156 109.972 108.800 0.028 0.000 2.459 110 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 110 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 110 G C 1.716 176.676 174.900 0.101 0.000 1.183 110 G CA 1.125 46.268 45.100 0.072 0.000 0.776 110 G HN 0.447 nan 8.290 nan 0.000 0.552 111 V N 1.646 121.533 119.914 -0.046 0.000 2.343 111 V HA -0.099 4.020 4.120 -0.001 0.000 0.247 111 V C 3.323 179.433 176.094 0.028 0.000 1.051 111 V CA 1.847 64.054 62.300 -0.154 0.000 1.036 111 V CB -0.937 30.754 31.823 -0.221 0.000 0.654 111 V HN 0.481 nan 8.190 nan 0.000 0.451 112 A N 0.747 123.590 122.820 0.038 0.000 2.076 112 A HA -0.119 4.200 4.320 -0.001 0.000 0.220 112 A C 2.321 179.962 177.584 0.095 0.000 1.160 112 A CA 1.785 53.855 52.037 0.054 0.000 0.653 112 A CB -1.013 18.004 19.000 0.029 0.000 0.801 112 A HN 0.563 nan 8.150 nan 0.000 0.455 113 G N -1.702 107.185 108.800 0.145 0.000 2.534 113 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.217 113 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.217 113 G C 0.672 175.660 174.900 0.145 0.000 1.128 113 G CA 0.096 45.273 45.100 0.128 0.000 0.784 113 G HN 0.491 nan 8.290 nan 0.000 0.542 114 F N 2.269 122.197 119.950 -0.036 0.000 2.727 114 F HA 0.132 4.658 4.527 -0.002 0.000 0.349 114 F C 2.073 177.851 175.800 -0.037 0.000 1.172 114 F CA -0.495 57.482 58.000 -0.037 0.000 1.355 114 F CB -0.231 38.730 39.000 -0.065 0.000 1.546 114 F HN -0.038 nan 8.300 nan 0.000 0.596 115 T N -0.230 114.373 114.554 0.082 0.000 2.592 115 T HA -0.298 4.051 4.350 -0.001 0.000 0.267 115 T C 1.963 176.678 174.700 0.024 0.000 1.060 115 T CA 1.914 64.038 62.100 0.039 0.000 1.167 115 T CB -0.144 68.730 68.868 0.010 0.000 0.863 115 T HN 0.416 nan 8.240 nan 0.000 0.431 116 N N 0.905 119.611 118.700 0.009 0.000 2.120 116 N HA -0.031 4.709 4.740 -0.001 0.000 0.188 116 N C 2.214 177.726 175.510 0.003 0.000 1.024 116 N CA 1.145 54.193 53.050 -0.004 0.000 0.852 116 N CB -0.544 37.931 38.487 -0.019 0.000 1.003 116 N HN 0.319 nan 8.380 nan 0.000 0.424 117 S N 1.452 117.175 115.700 0.038 0.000 2.368 117 S HA 0.048 4.517 4.470 -0.001 0.000 0.224 117 S C 2.190 176.776 174.600 -0.024 0.000 1.029 117 S CA 0.537 58.755 58.200 0.030 0.000 0.988 117 S CB -0.264 63.009 63.200 0.122 0.000 0.838 117 S HN 0.230 nan 8.310 nan 0.000 0.462 118 L N 1.005 122.230 121.223 0.002 0.000 2.042 118 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 118 L C 2.798 179.654 176.870 -0.024 0.000 1.076 118 L CA 1.354 56.184 54.840 -0.016 0.000 0.749 118 L CB -0.449 41.621 42.059 0.017 0.000 0.893 118 L HN 0.254 nan 8.230 nan 0.000 0.432 119 R N 0.126 120.614 120.500 -0.021 0.000 2.096 119 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 119 R C 2.330 178.591 176.300 -0.064 0.000 1.127 119 R CA 1.416 57.496 56.100 -0.034 0.000 0.968 119 R CB -0.087 30.196 30.300 -0.028 0.000 0.861 119 R HN 0.317 nan 8.270 nan 0.000 0.440 120 M N 0.150 119.708 119.600 -0.070 0.000 2.175 120 M HA -0.134 4.345 4.480 -0.001 0.000 0.264 120 M C 2.167 178.374 176.300 -0.156 0.000 1.063 120 M CA 1.370 56.606 55.300 -0.107 0.000 1.119 120 M CB -0.141 32.412 32.600 -0.078 0.000 1.377 120 M HN 0.161 nan 8.290 nan 0.000 0.415 121 L N -0.173 120.991 121.223 -0.099 0.000 2.017 121 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 121 L C 2.687 179.502 176.870 -0.092 0.000 1.073 121 L CA 1.432 56.248 54.840 -0.039 0.000 0.745 121 L CB -0.668 41.383 42.059 -0.013 0.000 0.894 121 L HN 0.396 nan 8.230 nan 0.000 0.432 122 Q N -0.109 119.653 119.800 -0.064 0.000 2.135 122 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 122 Q C 1.917 177.841 176.000 -0.127 0.000 0.981 122 Q CA 1.541 57.312 55.803 -0.053 0.000 0.856 122 Q CB 0.085 28.807 28.738 -0.027 0.000 0.902 122 Q HN 0.564 nan 8.270 nan 0.000 0.425 123 Q N -0.307 119.381 119.800 -0.187 0.000 2.403 123 Q HA 0.015 4.355 4.340 -0.001 0.000 0.203 123 Q C -0.438 175.328 176.000 -0.390 0.000 0.932 123 Q CA 0.144 55.815 55.803 -0.220 0.000 0.945 123 Q CB 0.449 29.081 28.738 -0.177 0.000 1.045 123 Q HN 0.193 nan 8.270 nan 0.000 0.511 124 K N 0.184 120.180 120.400 -0.673 0.000 3.129 124 K HA -0.203 4.117 4.320 -0.001 0.000 0.273 124 K C -0.702 175.103 176.600 -1.326 0.000 1.123 124 K CA 0.621 56.066 56.287 -1.403 0.000 0.800 124 K CB -1.488 30.496 32.500 -0.861 0.000 1.238 124 K HN 0.263 nan 8.250 nan 0.000 0.492 125 R N 0.421 120.446 120.500 -0.791 0.000 2.825 125 R HA 0.120 4.459 4.340 -0.001 0.000 0.261 125 R C 0.723 176.882 176.300 -0.236 0.000 1.341 125 R CA -0.389 55.450 56.100 -0.436 0.000 1.353 125 R CB -0.188 29.971 30.300 -0.235 0.000 1.191 125 R HN 0.270 nan 8.270 nan 0.000 0.590 126 W N 0.947 122.246 121.300 -0.003 0.000 2.335 126 W HA -0.195 4.465 4.660 0.000 0.000 0.311 126 W C 1.147 177.674 176.519 0.013 0.000 1.213 126 W CA 0.627 57.978 57.345 0.010 0.000 1.274 126 W CB -0.103 29.373 29.460 0.027 0.000 1.148 126 W HN 0.405 nan 8.180 nan 0.000 0.498 127 D N 0.226 120.751 120.400 0.207 0.000 2.097 127 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 127 D C 1.800 178.146 176.300 0.075 0.000 0.984 127 D CA 1.702 55.777 54.000 0.124 0.000 0.826 127 D CB -0.383 40.468 40.800 0.085 0.000 0.973 127 D HN 0.152 nan 8.370 nan 0.000 0.460 128 E N 0.607 120.830 120.200 0.038 0.000 2.058 128 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 128 E C 2.042 178.654 176.600 0.021 0.000 0.997 128 E CA 1.321 57.727 56.400 0.011 0.000 0.801 128 E CB -0.297 29.389 29.700 -0.023 0.000 0.746 128 E HN 0.253 nan 8.360 nan 0.000 0.450 129 A N 1.077 123.918 122.820 0.034 0.000 1.933 129 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 129 A C 2.368 179.992 177.584 0.066 0.000 1.175 129 A CA 1.809 53.866 52.037 0.034 0.000 0.628 129 A CB -0.833 18.184 19.000 0.028 0.000 0.814 129 A HN 0.292 nan 8.150 nan 0.000 0.444 130 A N -0.672 122.210 122.820 0.103 0.000 1.902 130 A HA 0.010 4.330 4.320 -0.001 0.000 0.217 130 A C 2.234 179.850 177.584 0.053 0.000 1.181 130 A CA 1.720 53.827 52.037 0.117 0.000 0.623 130 A CB -0.890 18.188 19.000 0.130 0.000 0.818 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 V N 1.108 121.037 119.914 0.025 0.000 2.343 131 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 131 V C 2.510 178.591 176.094 -0.021 0.000 1.051 131 V CA 2.168 64.457 62.300 -0.018 0.000 1.036 131 V CB -0.858 30.959 31.823 -0.011 0.000 0.654 131 V HN 0.752 nan 8.190 nan 0.000 0.451 132 N N 0.057 118.765 118.700 0.012 0.000 2.188 132 N HA -0.117 4.622 4.740 -0.001 0.000 0.184 132 N C 1.906 177.464 175.510 0.079 0.000 1.018 132 N CA 1.296 54.359 53.050 0.022 0.000 0.858 132 N CB -0.047 38.453 38.487 0.021 0.000 0.989 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.837 122.152 121.223 0.154 0.000 2.131 133 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 133 L C 2.436 179.510 176.870 0.340 0.000 1.092 133 L CA 1.072 56.130 54.840 0.363 0.000 0.759 133 L CB -0.334 41.973 42.059 0.413 0.000 0.903 133 L HN 0.176 nan 8.230 nan 0.000 0.435 134 A N -0.562 122.263 122.820 0.008 0.000 2.168 134 A HA -0.097 4.222 4.320 -0.001 0.000 0.215 134 A C 1.274 178.722 177.584 -0.227 0.000 1.152 134 A CA 0.729 52.496 52.037 -0.450 0.000 0.716 134 A CB -0.245 18.245 19.000 -0.850 0.000 0.794 134 A HN 0.259 nan 8.150 nan 0.000 0.465 135 K N 1.702 122.079 120.400 -0.038 0.000 2.518 135 K HA 0.267 4.586 4.320 -0.001 0.000 0.244 135 K C -0.702 175.926 176.600 0.047 0.000 1.232 135 K CA 0.148 56.435 56.287 -0.000 0.000 1.189 135 K CB 0.014 32.500 32.500 -0.025 0.000 1.737 135 K HN 0.488 nan 8.250 nan 0.000 0.333 136 S N -1.190 114.602 115.700 0.153 0.000 2.570 136 S HA 0.275 4.745 4.470 -0.001 0.000 0.270 136 S C 0.539 175.295 174.600 0.260 0.000 1.149 136 S CA -1.177 57.135 58.200 0.187 0.000 0.837 136 S CB 1.960 65.389 63.200 0.381 0.000 1.124 136 S HN 0.488 nan 8.310 nan 0.000 0.465 137 R N -0.042 120.588 120.500 0.217 0.000 2.091 137 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 137 R C 1.837 178.314 176.300 0.296 0.000 1.136 137 R CA 2.106 58.331 56.100 0.209 0.000 0.959 137 R CB -0.516 29.884 30.300 0.167 0.000 0.856 137 R HN 0.784 nan 8.270 nan 0.000 0.437 138 W N 0.736 122.166 121.300 0.218 0.000 2.301 138 W HA -0.337 4.323 4.660 0.000 0.000 0.325 138 W C 1.936 178.586 176.519 0.218 0.000 1.250 138 W CA 2.148 59.639 57.345 0.243 0.000 1.261 138 W CB -1.074 28.609 29.460 0.372 0.000 1.157 138 W HN 0.219 nan 8.180 nan 0.000 0.473 139 Y N 1.508 121.818 120.300 0.016 0.000 2.145 139 Y HA -0.257 4.293 4.550 -0.001 0.000 0.286 139 Y C 2.262 178.077 175.900 -0.142 0.000 1.145 139 Y CA 2.764 60.703 58.100 -0.269 0.000 1.148 139 Y CB -1.054 37.363 38.460 -0.071 0.000 0.981 139 Y HN 0.056 nan 8.280 nan 0.000 0.507 140 N N -0.576 118.177 118.700 0.089 0.000 2.120 140 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 140 N C 1.732 177.198 175.510 -0.074 0.000 1.024 140 N CA 1.537 54.593 53.050 0.009 0.000 0.852 140 N CB -0.121 38.422 38.487 0.093 0.000 1.003 140 N HN 0.351 nan 8.380 nan 0.000 0.424 141 Q N -0.440 119.341 119.800 -0.032 0.000 2.083 141 Q HA 0.006 4.345 4.340 -0.001 0.000 0.198 141 Q C 0.649 176.591 176.000 -0.097 0.000 0.969 141 Q CA 1.284 57.066 55.803 -0.035 0.000 0.838 141 Q CB -0.310 28.451 28.738 0.038 0.000 0.900 141 Q HN 0.476 nan 8.270 nan 0.000 0.436 142 T N -1.990 112.458 114.554 -0.177 0.000 3.585 142 T HA 0.279 4.629 4.350 -0.001 0.000 0.252 142 T C -2.260 172.207 174.700 -0.388 0.000 1.382 142 T CA -1.508 60.466 62.100 -0.209 0.000 1.584 142 T CB 1.125 69.928 68.868 -0.109 0.000 0.892 142 T HN -0.080 nan 8.240 nan 0.000 0.671 143 P HA -0.159 nan 4.420 nan 0.000 0.216 143 P C 1.266 178.288 177.300 -0.463 0.000 1.150 143 P CA 1.284 63.963 63.100 -0.703 0.000 0.843 143 P CB 0.379 31.690 31.700 -0.648 0.000 0.787 144 E N -0.334 119.699 120.200 -0.279 0.000 2.047 144 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 144 E C 2.429 178.930 176.600 -0.165 0.000 0.987 144 E CA 0.799 57.087 56.400 -0.187 0.000 0.799 144 E CB -0.329 29.294 29.700 -0.129 0.000 0.752 144 E HN 0.183 nan 8.360 nan 0.000 0.449 145 R N 0.917 121.330 120.500 -0.144 0.000 2.066 145 R HA -0.100 4.239 4.340 -0.001 0.000 0.232 145 R C 2.339 178.579 176.300 -0.098 0.000 1.131 145 R CA 1.295 57.356 56.100 -0.064 0.000 0.955 145 R CB -0.270 30.046 30.300 0.027 0.000 0.851 145 R HN 0.133 nan 8.270 nan 0.000 0.432 146 A N 1.502 124.109 122.820 -0.355 0.000 1.917 146 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 146 A C 2.060 179.529 177.584 -0.191 0.000 1.182 146 A CA 1.841 53.481 52.037 -0.661 0.000 0.633 146 A CB -0.464 17.738 19.000 -1.329 0.000 0.819 146 A HN 0.390 nan 8.150 nan 0.000 0.448 147 K N -0.883 119.445 120.400 -0.121 0.000 2.097 147 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 147 K C 2.351 178.960 176.600 0.014 0.000 1.049 147 K CA 1.405 57.709 56.287 0.028 0.000 0.933 147 K CB -0.181 32.311 32.500 -0.013 0.000 0.717 147 K HN 0.422 nan 8.250 nan 0.000 0.442 148 R N 0.310 120.777 120.500 -0.054 0.000 2.075 148 R HA -0.090 4.250 4.340 -0.001 0.000 0.232 148 R C 2.292 178.643 176.300 0.086 0.000 1.126 148 R CA 1.175 57.206 56.100 -0.116 0.000 0.963 148 R CB -0.343 29.720 30.300 -0.395 0.000 0.858 148 R HN 0.018 nan 8.270 nan 0.000 0.435 149 V N 1.300 121.334 119.914 0.199 0.000 2.358 149 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 149 V C 2.245 178.495 176.094 0.260 0.000 1.047 149 V CA 1.612 64.071 62.300 0.265 0.000 1.035 149 V CB -0.349 31.744 31.823 0.450 0.000 0.658 149 V HN 0.262 nan 8.190 nan 0.000 0.452 150 I N -0.097 120.684 120.570 0.351 0.000 2.252 150 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 150 I C 2.538 178.805 176.117 0.251 0.000 1.102 150 I CA 1.716 63.254 61.300 0.397 0.000 1.385 150 I CB -0.511 37.679 38.000 0.317 0.000 1.064 150 I HN 0.289 nan 8.210 nan 0.000 0.414 151 T N -0.068 114.571 114.554 0.142 0.000 2.788 151 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 151 T C 1.876 176.590 174.700 0.024 0.000 1.044 151 T CA 1.922 64.066 62.100 0.074 0.000 1.139 151 T CB -0.257 68.633 68.868 0.036 0.000 0.867 151 T HN 0.375 nan 8.240 nan 0.000 0.454 152 T N 1.265 115.820 114.554 0.002 0.000 2.788 152 T HA 0.012 4.362 4.350 -0.001 0.000 0.268 152 T C 1.563 176.126 174.700 -0.229 0.000 1.044 152 T CA 1.005 63.012 62.100 -0.154 0.000 1.139 152 T CB -0.449 68.309 68.868 -0.184 0.000 0.867 152 T HN 0.403 nan 8.240 nan 0.000 0.454 153 F N 0.767 120.654 119.950 -0.105 0.000 2.206 153 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 153 F C 2.812 178.475 175.800 -0.228 0.000 1.090 153 F CA 0.578 58.485 58.000 -0.156 0.000 1.323 153 F CB -0.025 38.991 39.000 0.027 0.000 1.028 153 F HN -0.069 nan 8.300 nan 0.000 0.492 154 R N 0.109 120.678 120.500 0.115 0.000 2.075 154 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 154 R C 2.147 178.381 176.300 -0.109 0.000 1.126 154 R CA 2.029 58.170 56.100 0.068 0.000 0.963 154 R CB -0.395 29.970 30.300 0.108 0.000 0.858 154 R HN 0.341 nan 8.270 nan 0.000 0.435 155 T N -4.611 109.852 114.554 -0.151 0.000 3.015 155 T HA 0.181 4.531 4.350 -0.001 0.000 0.250 155 T C 1.272 175.796 174.700 -0.294 0.000 1.057 155 T CA 0.559 62.551 62.100 -0.181 0.000 1.066 155 T CB 0.719 69.526 68.868 -0.102 0.000 0.959 155 T HN 0.374 nan 8.240 nan 0.000 0.488 156 G N 1.787 110.350 108.800 -0.395 0.000 2.153 156 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.252 156 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.252 156 G C 0.237 174.901 174.900 -0.395 0.000 0.994 156 G CA 0.838 45.670 45.100 -0.448 0.000 0.698 156 G HN 1.275 nan 8.290 nan 0.000 0.521 157 T N -4.588 109.760 114.554 -0.344 0.000 2.888 157 T HA 0.586 4.936 4.350 -0.001 0.000 0.288 157 T C 0.262 174.786 174.700 -0.293 0.000 1.063 157 T CA -0.533 61.389 62.100 -0.296 0.000 1.010 157 T CB 1.309 70.118 68.868 -0.099 0.000 1.214 157 T HN 0.332 nan 8.240 nan 0.000 0.533 158 W N 0.516 121.817 121.300 0.003 0.000 3.305 158 W HA 0.270 4.930 4.660 -0.000 0.000 0.392 158 W C 0.853 177.431 176.519 0.099 0.000 1.121 158 W CA -0.596 56.787 57.345 0.064 0.000 1.909 158 W CB -0.036 29.445 29.460 0.034 0.000 1.065 158 W HN 0.730 nan 8.180 nan 0.000 0.714 159 D N 1.027 121.552 120.400 0.208 0.000 2.149 159 D HA -0.242 4.398 4.640 -0.001 0.000 0.194 159 D C 2.237 178.605 176.300 0.114 0.000 1.001 159 D CA 1.909 55.991 54.000 0.138 0.000 0.849 159 D CB -0.598 40.240 40.800 0.063 0.000 0.939 159 D HN 0.212 nan 8.370 nan 0.000 0.449 160 A N -0.557 122.317 122.820 0.090 0.000 2.125 160 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 160 A C 1.466 178.915 177.584 -0.225 0.000 1.156 160 A CA 0.974 52.961 52.037 -0.083 0.000 0.671 160 A CB -0.609 18.298 19.000 -0.155 0.000 0.794 160 A HN 0.312 nan 8.150 nan 0.000 0.459 161 Y N -1.049 119.316 120.300 0.108 0.000 2.449 161 Y HA 0.176 4.725 4.550 -0.001 0.000 0.254 161 Y C 1.972 177.899 175.900 0.045 0.000 1.140 161 Y CA 0.414 58.563 58.100 0.082 0.000 1.272 161 Y CB 0.326 38.856 38.460 0.116 0.000 1.114 161 Y HN 0.177 nan 8.280 nan 0.000 0.525 162 K N 0.046 120.545 120.400 0.165 0.000 2.366 162 K HA -0.072 4.248 4.320 -0.001 0.000 0.198 162 K C 1.256 177.886 176.600 0.050 0.000 1.044 162 K CA 0.703 57.049 56.287 0.099 0.000 0.973 162 K CB 0.021 32.580 32.500 0.099 0.000 0.767 162 K HN 0.223 nan 8.250 nan 0.000 0.475 163 N N 0.602 119.322 118.700 0.033 0.000 2.039 163 N HA -0.111 4.628 4.740 -0.001 0.000 0.193 163 N C 0.482 175.995 175.510 0.004 0.000 1.044 163 N CA 0.967 54.020 53.050 0.005 0.000 0.847 163 N CB -0.236 38.235 38.487 -0.026 0.000 1.030 163 N HN -0.052 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.227 121.223 0.007 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.847 54.840 0.012 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