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 1ky0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKMKPVYDS MDAVRRAAMI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTMRTGTWDA YK 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 0.000 175.784 176.300 -0.860 0.000 1.140 1 M CA 0.000 54.796 55.300 -0.840 0.000 0.988 1 M CB 0.000 31.748 32.600 -1.420 0.000 1.302 2 N N 1.934 120.207 118.700 -0.711 0.000 3.106 2 N HA 0.477 5.217 4.740 -0.001 0.000 0.253 2 N C -0.129 175.231 175.510 -0.250 0.000 1.506 2 N CA -0.643 52.211 53.050 -0.325 0.000 0.876 2 N CB 0.219 38.676 38.487 -0.051 0.000 1.452 2 N HN 0.568 nan 8.380 nan 0.000 0.542 3 I N -0.303 120.236 120.570 -0.052 0.000 2.208 3 I HA 0.002 4.171 4.170 -0.001 0.000 0.245 3 I C 1.151 177.128 176.117 -0.234 0.000 1.097 3 I CA 1.417 62.633 61.300 -0.141 0.000 1.363 3 I CB -0.532 37.349 38.000 -0.198 0.000 1.051 3 I HN 0.593 nan 8.210 nan 0.000 0.413 4 F N 1.050 120.943 119.950 -0.095 0.000 2.075 4 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 4 F C 2.521 178.374 175.800 0.089 0.000 1.113 4 F CA 1.984 59.978 58.000 -0.009 0.000 1.218 4 F CB -0.833 38.141 39.000 -0.045 0.000 0.984 4 F HN 0.106 nan 8.300 nan 0.000 0.472 5 E N -0.146 120.125 120.200 0.118 0.000 2.072 5 E HA -0.249 4.101 4.350 -0.001 0.000 0.191 5 E C 2.208 178.766 176.600 -0.071 0.000 0.985 5 E CA 1.268 57.673 56.400 0.008 0.000 0.801 5 E CB -0.312 29.318 29.700 -0.117 0.000 0.750 5 E HN 0.413 nan 8.360 nan 0.000 0.452 6 M N 0.728 120.203 119.600 -0.208 0.000 2.065 6 M HA -0.201 4.279 4.480 -0.001 0.000 0.259 6 M C 2.112 178.351 176.300 -0.102 0.000 1.069 6 M CA 1.580 56.692 55.300 -0.312 0.000 1.110 6 M CB -0.018 32.354 32.600 -0.379 0.000 1.328 6 M HN 0.138 nan 8.290 nan 0.000 0.405 7 L N -0.302 120.887 121.223 -0.056 0.000 2.217 7 L HA -0.160 4.180 4.340 -0.001 0.000 0.211 7 L C 2.516 179.355 176.870 -0.051 0.000 1.107 7 L CA 0.784 55.590 54.840 -0.057 0.000 0.783 7 L CB -0.477 41.490 42.059 -0.154 0.000 0.919 7 L HN 0.321 nan 8.230 nan 0.000 0.442 8 R N 0.649 121.145 120.500 -0.008 0.000 2.189 8 R HA -0.088 4.252 4.340 -0.001 0.000 0.223 8 R C 1.863 178.136 176.300 -0.046 0.000 1.092 8 R CA 1.379 57.406 56.100 -0.121 0.000 0.989 8 R CB -0.399 29.871 30.300 -0.050 0.000 0.876 8 R HN 0.298 nan 8.270 nan 0.000 0.457 9 I N 0.100 120.686 120.570 0.026 0.000 2.333 9 I HA -0.166 4.004 4.170 -0.001 0.000 0.246 9 I C 1.318 177.490 176.117 0.091 0.000 1.106 9 I CA 1.250 62.597 61.300 0.078 0.000 1.411 9 I CB -0.185 37.920 38.000 0.176 0.000 1.082 9 I HN 0.133 nan 8.210 nan 0.000 0.420 10 D N 0.426 120.902 120.400 0.127 0.000 2.183 10 D HA -0.119 4.520 4.640 -0.001 0.000 0.203 10 D C 2.033 178.386 176.300 0.087 0.000 0.969 10 D CA 1.046 55.126 54.000 0.133 0.000 0.842 10 D CB 0.042 40.954 40.800 0.187 0.000 0.957 10 D HN 0.313 nan 8.370 nan 0.000 0.484 11 E N -0.144 120.085 120.200 0.048 0.000 2.340 11 E HA 0.221 4.571 4.350 -0.001 0.000 0.198 11 E C 1.367 177.974 176.600 0.012 0.000 0.961 11 E CA 0.498 56.937 56.400 0.065 0.000 0.905 11 E CB 0.735 30.479 29.700 0.072 0.000 0.884 11 E HN 0.179 nan 8.360 nan 0.000 0.491 12 G N 1.578 110.353 108.800 -0.041 0.000 2.741 12 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.222 12 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.222 12 G C -0.964 173.878 174.900 -0.096 0.000 1.364 12 G CA -0.105 44.951 45.100 -0.073 0.000 0.866 12 G HN 0.181 nan 8.290 nan 0.000 0.555 13 L N -0.144 121.020 121.223 -0.099 0.000 2.439 13 L HA 0.879 5.219 4.340 -0.001 0.000 0.270 13 L C -0.190 176.635 176.870 -0.075 0.000 0.972 13 L CA -0.711 54.085 54.840 -0.075 0.000 0.836 13 L CB 1.756 43.774 42.059 -0.069 0.000 1.255 13 L HN 0.819 nan 8.230 nan 0.000 0.404 14 R N 5.365 125.849 120.500 -0.027 0.000 2.538 14 R HA 0.489 4.829 4.340 -0.001 0.000 0.292 14 R C -0.072 176.290 176.300 0.104 0.000 1.008 14 R CA -0.662 55.425 56.100 -0.022 0.000 0.896 14 R CB 1.929 32.091 30.300 -0.229 0.000 1.187 14 R HN 0.721 nan 8.270 nan 0.000 0.440 15 L N 1.457 122.723 121.223 0.072 0.000 2.607 15 L HA 0.223 4.563 4.340 -0.001 0.000 0.228 15 L C 0.295 177.222 176.870 0.095 0.000 1.123 15 L CA 0.578 55.465 54.840 0.078 0.000 0.890 15 L CB 0.026 42.111 42.059 0.043 0.000 1.103 15 L HN 0.270 nan 8.230 nan 0.000 0.468 16 K N 0.937 121.413 120.400 0.126 0.000 2.259 16 K HA 0.462 4.782 4.320 -0.001 0.000 0.249 16 K C -0.205 176.523 176.600 0.213 0.000 0.942 16 K CA -0.892 55.473 56.287 0.129 0.000 0.816 16 K CB 2.883 35.443 32.500 0.100 0.000 1.155 16 K HN -0.081 nan 8.250 nan 0.000 0.428 17 I N 3.557 124.214 120.570 0.145 0.000 2.919 17 I HA -0.176 3.994 4.170 -0.001 0.000 0.303 17 I C 0.105 176.371 176.117 0.249 0.000 1.221 17 I CA 0.700 62.081 61.300 0.136 0.000 1.444 17 I CB -0.369 37.646 38.000 0.025 0.000 1.331 17 I HN 0.540 nan 8.210 nan 0.000 0.572 18 Y N 4.376 124.782 120.300 0.178 0.000 2.644 18 Y HA 0.634 5.184 4.550 -0.001 0.000 0.338 18 Y C -1.143 174.864 175.900 0.178 0.000 1.119 18 Y CA -1.565 56.631 58.100 0.160 0.000 1.060 18 Y CB 0.966 39.481 38.460 0.092 0.000 1.294 18 Y HN 0.262 nan 8.280 nan 0.000 0.472 19 K N 2.263 122.757 120.400 0.157 0.000 2.156 19 K HA 0.202 4.522 4.320 -0.001 0.000 0.271 19 K C -0.796 175.860 176.600 0.093 0.000 0.995 19 K CA -0.798 55.466 56.287 -0.038 0.000 0.890 19 K CB 1.204 33.630 32.500 -0.124 0.000 1.073 19 K HN 0.854 nan 8.250 nan 0.000 0.454 20 D N 0.769 121.156 120.400 -0.023 0.000 2.425 20 D HA -0.020 4.620 4.640 -0.001 0.000 0.274 20 D C 0.782 177.097 176.300 0.024 0.000 1.242 20 D CA -0.181 53.877 54.000 0.097 0.000 1.060 20 D CB 0.011 40.853 40.800 0.070 0.000 1.112 20 D HN 0.495 nan 8.370 nan 0.000 0.561 21 T N -1.346 113.229 114.554 0.034 0.000 2.962 21 T HA -0.093 4.257 4.350 -0.001 0.000 0.270 21 T C 1.129 175.768 174.700 -0.102 0.000 1.088 21 T CA 0.903 62.994 62.100 -0.015 0.000 1.127 21 T CB -0.131 68.745 68.868 0.014 0.000 0.883 21 T HN 0.442 nan 8.240 nan 0.000 0.493 22 E N 0.895 120.973 120.200 -0.203 0.000 2.474 22 E HA 0.239 4.589 4.350 -0.001 0.000 0.194 22 E C 1.542 177.736 176.600 -0.675 0.000 1.041 22 E CA 0.479 56.625 56.400 -0.423 0.000 0.874 22 E CB 0.141 29.545 29.700 -0.494 0.000 0.914 22 E HN 0.655 nan 8.360 nan 0.000 0.498 23 G N 1.173 109.676 108.800 -0.495 0.000 2.130 23 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.216 23 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.216 23 G C -0.214 174.404 174.900 -0.469 0.000 0.999 23 G CA -0.183 44.666 45.100 -0.418 0.000 0.686 23 G HN 0.266 nan 8.290 nan 0.000 0.515 24 Y N -0.916 119.263 120.300 -0.202 0.000 2.419 24 Y HA 0.599 5.148 4.550 -0.001 0.000 0.328 24 Y C 0.904 176.630 175.900 -0.290 0.000 1.162 24 Y CA -1.508 56.438 58.100 -0.256 0.000 1.174 24 Y CB 0.996 39.376 38.460 -0.133 0.000 1.228 24 Y HN 0.143 nan 8.280 nan 0.000 0.473 25 Y N 1.547 121.897 120.300 0.084 0.000 2.544 25 Y HA 0.154 4.703 4.550 -0.001 0.000 0.330 25 Y C 0.400 176.209 175.900 -0.151 0.000 1.136 25 Y CA 0.373 58.438 58.100 -0.058 0.000 1.417 25 Y CB 0.539 38.984 38.460 -0.025 0.000 1.229 25 Y HN 0.533 nan 8.280 nan 0.000 0.532 26 T N 4.746 119.192 114.554 -0.180 0.000 2.865 26 T HA 0.679 5.028 4.350 -0.001 0.000 0.294 26 T C -1.328 173.126 174.700 -0.411 0.000 1.119 26 T CA -0.721 61.156 62.100 -0.372 0.000 1.007 26 T CB 2.134 70.617 68.868 -0.641 0.000 1.225 26 T HN 0.532 nan 8.240 nan 0.000 0.515 27 I N -0.528 119.989 120.570 -0.088 0.000 3.093 27 I HA 0.572 4.742 4.170 -0.001 0.000 0.308 27 I C 0.508 176.808 176.117 0.305 0.000 1.303 27 I CA 0.359 61.759 61.300 0.167 0.000 0.975 27 I CB 1.618 39.703 38.000 0.141 0.000 1.286 27 I HN 0.924 nan 8.210 nan 0.000 0.459 28 G N 4.413 113.390 108.800 0.296 0.000 2.556 28 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.283 28 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.283 28 G C -0.143 174.864 174.900 0.178 0.000 1.177 28 G CA 0.327 45.543 45.100 0.194 0.000 0.978 28 G HN 0.758 nan 8.290 nan 0.000 0.554 29 I N 2.623 123.257 120.570 0.108 0.000 2.325 29 I HA 0.486 4.656 4.170 -0.001 0.000 0.285 29 I C 1.379 177.629 176.117 0.222 0.000 1.128 29 I CA 0.844 62.129 61.300 -0.025 0.000 1.261 29 I CB 0.279 37.940 38.000 -0.564 0.000 1.529 29 I HN 1.842 nan 8.210 nan 0.000 0.557 30 G N 2.720 111.716 108.800 0.326 0.000 2.160 30 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.251 30 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.251 30 G C 0.207 175.279 174.900 0.287 0.000 1.008 30 G CA -0.039 45.296 45.100 0.391 0.000 0.724 30 G HN 0.731 nan 8.290 nan 0.000 0.514 31 H N -0.162 119.013 119.070 0.175 0.000 3.004 31 H HA 0.497 5.053 4.556 -0.001 0.000 0.267 31 H C 0.803 176.133 175.328 0.003 0.000 1.165 31 H CA -0.654 55.438 56.048 0.073 0.000 1.450 31 H CB 0.224 30.046 29.762 0.099 0.000 1.488 31 H HN 0.409 nan 8.280 nan 0.000 0.478 32 L N 5.528 126.495 121.223 -0.427 0.000 2.513 32 L HA 0.031 4.370 4.340 -0.001 0.000 0.272 32 L C -0.124 176.549 176.870 -0.328 0.000 1.187 32 L CA 0.499 55.161 54.840 -0.296 0.000 0.895 32 L CB 0.275 42.188 42.059 -0.244 0.000 1.147 32 L HN 0.840 nan 8.230 nan 0.000 0.483 33 L N 3.122 124.275 121.223 -0.117 0.000 2.200 33 L HA 0.247 4.587 4.340 -0.001 0.000 0.200 33 L C 0.840 177.681 176.870 -0.048 0.000 1.072 33 L CA 0.780 55.598 54.840 -0.037 0.000 0.787 33 L CB -0.084 42.003 42.059 0.046 0.000 0.957 33 L HN 0.793 nan 8.230 nan 0.000 0.459 34 T N -1.636 112.903 114.554 -0.025 0.000 2.957 34 T HA 0.215 4.564 4.350 -0.001 0.000 0.336 34 T C -0.402 174.232 174.700 -0.110 0.000 1.462 34 T CA -0.664 61.406 62.100 -0.050 0.000 1.073 34 T CB 1.505 70.384 68.868 0.018 0.000 1.319 34 T HN 0.003 nan 8.240 nan 0.000 0.485 35 K N 1.515 121.758 120.400 -0.262 0.000 2.458 35 K HA 0.181 4.501 4.320 -0.001 0.000 0.194 35 K C 0.856 177.378 176.600 -0.130 0.000 1.024 35 K CA -0.106 55.868 56.287 -0.522 0.000 1.108 35 K CB 0.301 32.378 32.500 -0.704 0.000 0.846 35 K HN 0.543 nan 8.250 nan 0.000 0.518 36 S N 0.951 116.653 115.700 0.004 0.000 2.616 36 S HA 0.249 4.719 4.470 -0.001 0.000 0.277 36 S C -1.974 172.739 174.600 0.188 0.000 1.234 36 S CA -1.363 56.885 58.200 0.080 0.000 1.028 36 S CB 1.262 64.493 63.200 0.052 0.000 0.988 36 S HN -0.167 nan 8.310 nan 0.000 0.522 37 P HA 0.096 nan 4.420 nan 0.000 0.237 37 P C 0.173 177.645 177.300 0.287 0.000 1.178 37 P CA 0.430 63.633 63.100 0.172 0.000 0.766 37 P CB -0.023 31.736 31.700 0.099 0.000 0.876 38 S N 0.093 115.936 115.700 0.238 0.000 2.452 38 S HA 0.225 4.694 4.470 -0.001 0.000 0.284 38 S C 0.908 175.526 174.600 0.030 0.000 1.171 38 S CA -0.701 57.585 58.200 0.144 0.000 1.064 38 S CB 0.241 63.476 63.200 0.059 0.000 0.967 38 S HN -0.125 nan 8.310 nan 0.000 0.484 39 L N 5.990 127.152 121.223 -0.101 0.000 2.217 39 L HA 0.128 4.468 4.340 -0.001 0.000 0.211 39 L C 1.765 178.472 176.870 -0.271 0.000 1.107 39 L CA 1.593 56.153 54.840 -0.467 0.000 0.783 39 L CB -0.554 41.307 42.059 -0.329 0.000 0.919 39 L HN 0.662 nan 8.230 nan 0.000 0.442 40 N N 0.319 118.945 118.700 -0.125 0.000 2.142 40 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 40 N C 1.847 177.311 175.510 -0.077 0.000 1.023 40 N CA 1.423 54.423 53.050 -0.083 0.000 0.852 40 N CB -0.294 38.169 38.487 -0.041 0.000 0.998 40 N HN 0.501 nan 8.380 nan 0.000 0.424 41 A N 1.376 124.159 122.820 -0.061 0.000 1.877 41 A HA -0.006 4.314 4.320 -0.001 0.000 0.216 41 A C 2.419 179.966 177.584 -0.062 0.000 1.186 41 A CA 1.962 53.975 52.037 -0.039 0.000 0.620 41 A CB -0.809 18.189 19.000 -0.002 0.000 0.822 41 A HN 0.320 nan 8.150 nan 0.000 0.443 42 A N -0.479 122.263 122.820 -0.130 0.000 1.902 42 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 42 A C 2.117 179.626 177.584 -0.125 0.000 1.181 42 A CA 1.995 53.939 52.037 -0.154 0.000 0.623 42 A CB -0.415 18.306 19.000 -0.464 0.000 0.818 42 A HN 0.521 nan 8.150 nan 0.000 0.443 43 K N -0.612 119.699 120.400 -0.149 0.000 2.097 43 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 43 K C 2.463 179.032 176.600 -0.052 0.000 1.050 43 K CA 1.242 57.472 56.287 -0.094 0.000 0.938 43 K CB -0.177 32.267 32.500 -0.092 0.000 0.718 43 K HN 0.431 nan 8.250 nan 0.000 0.442 44 S N 0.660 116.332 115.700 -0.047 0.000 2.356 44 S HA -0.152 4.318 4.470 -0.001 0.000 0.223 44 S C 1.724 176.315 174.600 -0.015 0.000 1.032 44 S CA 1.210 59.394 58.200 -0.027 0.000 1.005 44 S CB -0.119 63.067 63.200 -0.024 0.000 0.867 44 S HN 0.222 nan 8.310 nan 0.000 0.449 45 E N 0.846 121.038 120.200 -0.013 0.000 2.085 45 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 45 E C 2.099 178.711 176.600 0.021 0.000 0.994 45 E CA 0.888 57.292 56.400 0.007 0.000 0.801 45 E CB -0.641 29.066 29.700 0.012 0.000 0.743 45 E HN 0.448 nan 8.360 nan 0.000 0.453 46 L N 1.967 123.197 121.223 0.011 0.000 2.042 46 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 46 L C 1.524 178.397 176.870 0.005 0.000 1.076 46 L CA 1.958 56.809 54.840 0.019 0.000 0.749 46 L CB -0.547 41.516 42.059 0.007 0.000 0.893 46 L HN -0.087 nan 8.230 nan 0.000 0.432 47 D N -0.449 119.949 120.400 -0.003 0.000 2.144 47 D HA -0.216 4.423 4.640 -0.001 0.000 0.199 47 D C 2.157 178.456 176.300 -0.003 0.000 0.984 47 D CA 1.341 55.338 54.000 -0.005 0.000 0.834 47 D CB -0.060 40.734 40.800 -0.009 0.000 0.955 47 D HN 0.398 nan 8.370 nan 0.000 0.465 48 K N 0.529 120.929 120.400 0.000 0.000 2.097 48 K HA -0.054 4.266 4.320 -0.001 0.000 0.206 48 K C 1.912 178.514 176.600 0.003 0.000 1.049 48 K CA 1.226 57.514 56.287 0.002 0.000 0.933 48 K CB 0.007 32.511 32.500 0.006 0.000 0.717 48 K HN 0.032 nan 8.250 nan 0.000 0.442 49 A N 0.854 123.678 122.820 0.007 0.000 1.929 49 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 49 A C 1.930 179.499 177.584 -0.026 0.000 1.176 49 A CA 1.058 53.092 52.037 -0.005 0.000 0.628 49 A CB -0.276 18.720 19.000 -0.007 0.000 0.816 49 A HN 0.279 nan 8.150 nan 0.000 0.444 50 I N -1.413 119.145 120.570 -0.021 0.000 2.852 50 I HA 0.095 4.265 4.170 -0.001 0.000 0.264 50 I C 1.828 177.939 176.117 -0.011 0.000 1.179 50 I CA 1.420 62.708 61.300 -0.020 0.000 1.480 50 I CB -1.420 36.572 38.000 -0.014 0.000 1.111 50 I HN 0.525 nan 8.210 nan 0.000 0.441 51 G N 2.631 111.427 108.800 -0.008 0.000 2.132 51 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.228 51 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.228 51 G C 0.355 175.252 174.900 -0.004 0.000 1.000 51 G CA 0.458 45.555 45.100 -0.005 0.000 0.693 51 G HN 0.588 nan 8.290 nan 0.000 0.515 52 R N -2.254 118.243 120.500 -0.004 0.000 2.762 52 R HA 0.552 4.892 4.340 -0.001 0.000 0.271 52 R C -1.035 175.263 176.300 -0.004 0.000 1.038 52 R CA -1.021 55.077 56.100 -0.004 0.000 0.906 52 R CB 0.204 30.502 30.300 -0.003 0.000 1.259 52 R HN 0.001 nan 8.270 nan 0.000 0.457 53 N N 0.562 119.259 118.700 -0.004 0.000 2.482 53 N HA 0.070 4.809 4.740 -0.001 0.000 0.242 53 N C 0.488 175.996 175.510 -0.004 0.000 1.100 53 N CA 0.133 53.180 53.050 -0.005 0.000 0.946 53 N CB 1.313 39.798 38.487 -0.005 0.000 1.227 53 N HN 0.674 nan 8.380 nan 0.000 0.508 54 T N -0.110 114.441 114.554 -0.005 0.000 3.009 54 T HA -0.007 4.342 4.350 -0.001 0.000 0.258 54 T C 1.012 175.710 174.700 -0.002 0.000 1.063 54 T CA 0.358 62.457 62.100 -0.002 0.000 1.139 54 T CB -0.136 68.732 68.868 0.000 0.000 0.890 54 T HN 0.503 nan 8.240 nan 0.000 0.471 55 N N 0.783 119.478 118.700 -0.008 0.000 2.776 55 N HA -0.153 4.587 4.740 -0.001 0.000 0.250 55 N C 0.919 176.423 175.510 -0.009 0.000 1.112 55 N CA 1.536 54.580 53.050 -0.010 0.000 0.733 55 N CB -1.586 36.898 38.487 -0.005 0.000 1.097 55 N HN 1.237 nan 8.380 nan 0.000 0.558 56 G N -2.805 105.989 108.800 -0.011 0.000 2.159 56 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.256 56 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.256 56 G C -0.134 174.778 174.900 0.019 0.000 0.977 56 G CA 0.381 45.477 45.100 -0.006 0.000 0.652 56 G HN 0.991 nan 8.290 nan 0.000 0.531 57 V N 2.003 121.929 119.914 0.020 0.000 2.588 57 V HA 0.773 4.893 4.120 -0.001 0.000 0.304 57 V C 0.496 176.605 176.094 0.026 0.000 1.042 57 V CA -0.486 61.831 62.300 0.030 0.000 0.877 57 V CB 1.869 33.706 31.823 0.024 0.000 0.996 57 V HN 0.693 nan 8.190 nan 0.000 0.425 58 I N 1.056 121.647 120.570 0.034 0.000 3.067 58 I HA 0.880 5.049 4.170 -0.001 0.000 0.312 58 I C 0.296 176.429 176.117 0.027 0.000 1.073 58 I CA -0.588 60.729 61.300 0.028 0.000 1.016 58 I CB 2.516 40.534 38.000 0.030 0.000 1.227 58 I HN 0.658 nan 8.210 nan 0.000 0.456 59 T N -0.974 113.593 114.554 0.021 0.000 2.862 59 T HA 0.286 4.636 4.350 -0.001 0.000 0.276 59 T C 0.809 175.524 174.700 0.024 0.000 0.974 59 T CA -0.496 61.616 62.100 0.019 0.000 0.966 59 T CB 1.750 70.627 68.868 0.014 0.000 1.072 59 T HN 0.880 nan 8.240 nan 0.000 0.538 60 K N 0.168 120.581 120.400 0.021 0.000 2.057 60 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 60 K C 1.555 178.173 176.600 0.031 0.000 1.049 60 K CA 2.043 58.344 56.287 0.023 0.000 0.931 60 K CB -0.472 32.038 32.500 0.015 0.000 0.714 60 K HN 0.680 nan 8.250 nan 0.000 0.440 61 D N 0.447 120.862 120.400 0.024 0.000 2.123 61 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 61 D C 1.689 178.009 176.300 0.033 0.000 0.992 61 D CA 1.349 55.365 54.000 0.026 0.000 0.833 61 D CB 0.089 40.898 40.800 0.015 0.000 0.954 61 D HN 0.320 nan 8.370 nan 0.000 0.455 62 E N 0.077 120.293 120.200 0.026 0.000 2.077 62 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 62 E C 2.119 178.739 176.600 0.034 0.000 0.989 62 E CA 0.943 57.356 56.400 0.022 0.000 0.800 62 E CB -0.099 29.609 29.700 0.013 0.000 0.746 62 E HN 0.254 nan 8.360 nan 0.000 0.452 63 A N 1.291 124.141 122.820 0.050 0.000 1.908 63 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 63 A C 1.925 179.591 177.584 0.136 0.000 1.181 63 A CA 1.707 53.789 52.037 0.075 0.000 0.627 63 A CB -0.468 18.570 19.000 0.062 0.000 0.818 63 A HN 0.189 nan 8.150 nan 0.000 0.445 64 E N -0.828 119.454 120.200 0.136 0.000 2.150 64 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 64 E C 2.089 178.809 176.600 0.200 0.000 0.985 64 E CA 1.274 57.802 56.400 0.213 0.000 0.814 64 E CB -0.069 29.712 29.700 0.135 0.000 0.752 64 E HN 0.653 nan 8.360 nan 0.000 0.466 65 K N 0.771 121.239 120.400 0.114 0.000 2.031 65 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 65 K C 2.095 178.750 176.600 0.092 0.000 1.049 65 K CA 0.689 57.024 56.287 0.080 0.000 0.939 65 K CB 0.026 32.547 32.500 0.035 0.000 0.717 65 K HN 0.042 nan 8.250 nan 0.000 0.438 66 L N 0.192 121.453 121.223 0.063 0.000 2.042 66 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 66 L C 2.376 179.385 176.870 0.231 0.000 1.076 66 L CA 1.531 56.380 54.840 0.015 0.000 0.749 66 L CB -0.529 41.421 42.059 -0.182 0.000 0.893 66 L HN 0.258 nan 8.230 nan 0.000 0.432 67 F N 0.631 120.672 119.950 0.152 0.000 2.134 67 F HA -0.237 4.289 4.527 -0.000 0.000 0.299 67 F C 2.569 178.559 175.800 0.317 0.000 1.097 67 F CA 1.269 59.434 58.000 0.274 0.000 1.264 67 F CB -0.103 39.049 39.000 0.254 0.000 1.001 67 F HN 0.123 nan 8.300 nan 0.000 0.479 68 N N 0.482 119.325 118.700 0.239 0.000 2.120 68 N HA -0.222 4.518 4.740 -0.001 0.000 0.188 68 N C 1.753 177.341 175.510 0.129 0.000 1.024 68 N CA 1.705 54.851 53.050 0.161 0.000 0.852 68 N CB -0.303 38.244 38.487 0.100 0.000 1.003 68 N HN 0.534 nan 8.380 nan 0.000 0.424 69 Q N 0.310 120.184 119.800 0.123 0.000 2.084 69 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 69 Q C 1.216 177.283 176.000 0.112 0.000 0.978 69 Q CA 1.111 56.971 55.803 0.094 0.000 0.844 69 Q CB 0.043 28.825 28.738 0.074 0.000 0.898 69 Q HN 0.300 nan 8.270 nan 0.000 0.426 70 D N -0.263 120.248 120.400 0.185 0.000 2.144 70 D HA -0.111 4.529 4.640 -0.001 0.000 0.200 70 D C 1.928 178.348 176.300 0.199 0.000 0.978 70 D CA 0.803 54.920 54.000 0.195 0.000 0.833 70 D CB -0.041 40.945 40.800 0.310 0.000 0.961 70 D HN 0.047 nan 8.370 nan 0.000 0.470 71 V N 0.905 120.907 119.914 0.146 0.000 2.307 71 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 71 V C 2.075 178.155 176.094 -0.023 0.000 1.045 71 V CA 1.736 64.014 62.300 -0.036 0.000 1.024 71 V CB -0.448 31.044 31.823 -0.551 0.000 0.651 71 V HN 0.061 nan 8.190 nan 0.000 0.449 72 D N 0.151 120.560 120.400 0.015 0.000 2.116 72 D HA -0.187 4.452 4.640 -0.001 0.000 0.193 72 D C 2.134 178.438 176.300 0.005 0.000 0.998 72 D CA 1.674 55.688 54.000 0.022 0.000 0.836 72 D CB -0.195 40.633 40.800 0.048 0.000 0.951 72 D HN 0.391 nan 8.370 nan 0.000 0.449 73 A N 0.214 123.043 122.820 0.015 0.000 1.933 73 A HA 0.005 4.325 4.320 -0.001 0.000 0.218 73 A C 2.288 179.856 177.584 -0.028 0.000 1.175 73 A CA 2.083 54.116 52.037 -0.007 0.000 0.628 73 A CB -0.898 18.100 19.000 -0.003 0.000 0.814 73 A HN 0.299 nan 8.150 nan 0.000 0.444 74 A N -0.477 122.339 122.820 -0.007 0.000 1.902 74 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 74 A C 2.227 179.767 177.584 -0.073 0.000 1.181 74 A CA 1.761 53.788 52.037 -0.017 0.000 0.623 74 A CB -0.928 18.121 19.000 0.083 0.000 0.818 74 A HN 0.381 nan 8.150 nan 0.000 0.443 75 V N 0.157 120.027 119.914 -0.073 0.000 2.261 75 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 75 V C 2.622 178.620 176.094 -0.161 0.000 1.047 75 V CA 2.374 64.594 62.300 -0.134 0.000 1.015 75 V CB -0.879 30.901 31.823 -0.072 0.000 0.642 75 V HN 0.548 nan 8.190 nan 0.000 0.446 76 R N 0.288 120.731 120.500 -0.094 0.000 2.120 76 R HA -0.066 4.274 4.340 -0.001 0.000 0.234 76 R C 2.455 178.697 176.300 -0.098 0.000 1.123 76 R CA 1.251 57.301 56.100 -0.084 0.000 0.975 76 R CB -0.780 29.493 30.300 -0.046 0.000 0.866 76 R HN 0.597 nan 8.270 nan 0.000 0.446 77 G N 1.193 109.934 108.800 -0.098 0.000 2.422 77 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 77 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 77 G C 1.434 176.258 174.900 -0.128 0.000 1.146 77 G CA 0.511 45.553 45.100 -0.098 0.000 0.769 77 G HN 0.159 nan 8.290 nan 0.000 0.547 78 I N 0.358 120.816 120.570 -0.187 0.000 2.202 78 I HA -0.096 4.074 4.170 -0.001 0.000 0.242 78 I C 2.608 178.584 176.117 -0.234 0.000 1.091 78 I CA 0.728 61.878 61.300 -0.250 0.000 1.368 78 I CB -0.124 37.598 38.000 -0.464 0.000 1.058 78 I HN 0.117 nan 8.210 nan 0.000 0.410 79 L N 0.038 121.113 121.223 -0.247 0.000 2.201 79 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 79 L C 2.300 179.119 176.870 -0.086 0.000 1.105 79 L CA 1.076 55.822 54.840 -0.158 0.000 0.775 79 L CB -0.559 41.427 42.059 -0.122 0.000 0.913 79 L HN 0.199 nan 8.230 nan 0.000 0.440 80 R N -0.350 120.101 120.500 -0.082 0.000 2.297 80 R HA 0.051 4.390 4.340 -0.001 0.000 0.197 80 R C 0.626 176.897 176.300 -0.048 0.000 0.943 80 R CA -0.074 55.994 56.100 -0.054 0.000 1.038 80 R CB -0.132 30.138 30.300 -0.049 0.000 0.957 80 R HN 0.257 nan 8.270 nan 0.000 0.484 81 N N 0.742 119.407 118.700 -0.059 0.000 2.422 81 N HA 0.111 4.851 4.740 -0.001 0.000 0.266 81 N C 0.385 175.878 175.510 -0.028 0.000 1.007 81 N CA 0.041 53.063 53.050 -0.045 0.000 0.941 81 N CB 1.728 40.181 38.487 -0.057 0.000 1.115 81 N HN 0.009 nan 8.380 nan 0.000 0.492 82 A N 4.274 127.083 122.820 -0.018 0.000 2.019 82 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 82 A C 1.865 179.449 177.584 0.001 0.000 1.164 82 A CA 1.404 53.438 52.037 -0.006 0.000 0.644 82 A CB 0.019 19.016 19.000 -0.005 0.000 0.805 82 A HN 0.692 nan 8.150 nan 0.000 0.449 83 K N -1.213 119.187 120.400 -0.001 0.000 2.262 83 K HA 0.250 4.569 4.320 -0.001 0.000 0.200 83 K C 1.874 178.483 176.600 0.016 0.000 1.049 83 K CA 0.911 57.204 56.287 0.009 0.000 0.979 83 K CB -0.078 32.428 32.500 0.010 0.000 0.773 83 K HN 0.485 nan 8.250 nan 0.000 0.474 84 M N -0.061 119.540 119.600 0.003 0.000 2.447 84 M HA -0.001 4.479 4.480 -0.001 0.000 0.266 84 M C 2.062 178.390 176.300 0.047 0.000 1.120 84 M CA 0.886 56.194 55.300 0.012 0.000 1.166 84 M CB 0.018 32.599 32.600 -0.032 0.000 1.349 84 M HN -0.026 nan 8.290 nan 0.000 0.463 85 K N 1.000 121.412 120.400 0.020 0.000 2.059 85 K HA -0.182 4.138 4.320 -0.001 0.000 0.212 85 K C -1.006 175.667 176.600 0.122 0.000 1.050 85 K CA 1.718 58.038 56.287 0.054 0.000 0.927 85 K CB -0.958 31.550 32.500 0.015 0.000 0.714 85 K HN 0.163 nan 8.250 nan 0.000 0.447 86 P HA -0.061 nan 4.420 nan 0.000 0.222 86 P C 1.526 178.879 177.300 0.088 0.000 1.153 86 P CA 0.753 63.899 63.100 0.076 0.000 0.798 86 P CB 0.026 31.753 31.700 0.046 0.000 0.796 87 V N -0.760 119.215 119.914 0.101 0.000 2.307 87 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 87 V C 2.496 178.673 176.094 0.139 0.000 1.045 87 V CA 1.729 64.093 62.300 0.106 0.000 1.024 87 V CB -1.531 30.354 31.823 0.103 0.000 0.651 87 V HN -0.002 nan 8.190 nan 0.000 0.449 88 Y N 1.364 121.679 120.300 0.024 0.000 2.165 88 Y HA -0.264 4.285 4.550 -0.002 0.000 0.286 88 Y C 2.360 178.275 175.900 0.025 0.000 1.155 88 Y CA 2.119 60.232 58.100 0.021 0.000 1.164 88 Y CB -0.218 38.245 38.460 0.005 0.000 0.978 88 Y HN 0.291 nan 8.280 nan 0.000 0.513 89 D N -0.786 119.700 120.400 0.145 0.000 2.219 89 D HA -0.143 4.496 4.640 -0.001 0.000 0.205 89 D C 2.336 178.633 176.300 -0.005 0.000 0.970 89 D CA 1.426 55.458 54.000 0.054 0.000 0.851 89 D CB -0.350 40.511 40.800 0.101 0.000 0.943 89 D HN 0.481 nan 8.370 nan 0.000 0.488 90 S N -1.001 114.710 115.700 0.017 0.000 2.522 90 S HA 0.011 4.481 4.470 -0.001 0.000 0.227 90 S C 0.993 175.609 174.600 0.027 0.000 0.986 90 S CA 0.049 58.263 58.200 0.023 0.000 0.929 90 S CB 0.003 63.226 63.200 0.038 0.000 0.769 90 S HN 0.066 nan 8.310 nan 0.000 0.529 91 M N 2.677 122.262 119.600 -0.026 0.000 2.573 91 M HA 0.346 4.826 4.480 -0.001 0.000 0.309 91 M C 0.032 176.271 176.300 -0.102 0.000 1.202 91 M CA -0.875 54.413 55.300 -0.020 0.000 0.975 91 M CB 1.008 33.578 32.600 -0.049 0.000 1.600 91 M HN 0.297 nan 8.290 nan 0.000 0.479 92 D N 0.866 121.209 120.400 -0.096 0.000 2.398 92 D HA 0.190 4.829 4.640 -0.001 0.000 0.247 92 D C 0.636 176.827 176.300 -0.181 0.000 1.227 92 D CA -0.279 53.645 54.000 -0.125 0.000 0.980 92 D CB 0.833 41.557 40.800 -0.126 0.000 1.106 92 D HN 0.660 nan 8.370 nan 0.000 0.493 93 A N 0.442 123.175 122.820 -0.145 0.000 1.902 93 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 93 A C 2.391 179.876 177.584 -0.164 0.000 1.181 93 A CA 1.601 53.565 52.037 -0.122 0.000 0.623 93 A CB -0.903 18.078 19.000 -0.032 0.000 0.818 93 A HN 0.426 nan 8.150 nan 0.000 0.443 94 V N -0.123 119.622 119.914 -0.282 0.000 2.358 94 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 94 V C 2.603 178.405 176.094 -0.486 0.000 1.047 94 V CA 2.163 64.122 62.300 -0.568 0.000 1.035 94 V CB -0.815 30.534 31.823 -0.789 0.000 0.658 94 V HN 0.521 nan 8.190 nan 0.000 0.452 95 R N -0.240 120.035 120.500 -0.376 0.000 2.092 95 R HA -0.064 4.276 4.340 -0.001 0.000 0.231 95 R C 2.531 178.722 176.300 -0.182 0.000 1.119 95 R CA 1.104 57.029 56.100 -0.292 0.000 0.970 95 R CB -0.319 29.787 30.300 -0.324 0.000 0.864 95 R HN 0.462 nan 8.270 nan 0.000 0.440 96 R N 0.446 120.820 120.500 -0.211 0.000 2.105 96 R HA -0.101 4.239 4.340 -0.001 0.000 0.239 96 R C 2.333 178.639 176.300 0.010 0.000 1.135 96 R CA 1.437 57.424 56.100 -0.187 0.000 0.967 96 R CB -0.373 29.670 30.300 -0.427 0.000 0.861 96 R HN 0.207 nan 8.270 nan 0.000 0.442 97 A N 1.224 124.026 122.820 -0.031 0.000 1.933 97 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 97 A C 2.374 179.976 177.584 0.029 0.000 1.175 97 A CA 1.685 53.748 52.037 0.044 0.000 0.628 97 A CB -0.627 18.466 19.000 0.155 0.000 0.814 97 A HN 0.407 nan 8.150 nan 0.000 0.444 98 A N -0.794 122.003 122.820 -0.038 0.000 1.908 98 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 98 A C 2.275 179.893 177.584 0.057 0.000 1.181 98 A CA 1.942 53.994 52.037 0.025 0.000 0.627 98 A CB -0.492 18.508 19.000 0.001 0.000 0.818 98 A HN 0.600 nan 8.150 nan 0.000 0.445 99 M N -0.637 118.996 119.600 0.055 0.000 2.132 99 M HA -0.048 4.431 4.480 -0.001 0.000 0.263 99 M C 1.899 178.234 176.300 0.058 0.000 1.065 99 M CA 1.563 56.902 55.300 0.065 0.000 1.122 99 M CB -0.285 32.406 32.600 0.151 0.000 1.365 99 M HN 0.434 nan 8.290 nan 0.000 0.411 100 I N 0.323 120.950 120.570 0.095 0.000 2.208 100 I HA -0.352 3.818 4.170 -0.001 0.000 0.245 100 I C 2.355 178.510 176.117 0.065 0.000 1.097 100 I CA 1.150 62.486 61.300 0.059 0.000 1.363 100 I CB -0.920 37.108 38.000 0.045 0.000 1.051 100 I HN 0.461 nan 8.210 nan 0.000 0.413 101 N N 1.297 120.031 118.700 0.056 0.000 2.061 101 N HA -0.219 4.521 4.740 -0.001 0.000 0.193 101 N C 1.959 177.547 175.510 0.129 0.000 1.030 101 N CA 1.878 54.979 53.050 0.086 0.000 0.856 101 N CB -0.116 38.446 38.487 0.125 0.000 1.023 101 N HN 0.300 nan 8.380 nan 0.000 0.424 102 M N -0.111 119.510 119.600 0.035 0.000 2.086 102 M HA -0.139 4.341 4.480 -0.001 0.000 0.261 102 M C 2.251 178.476 176.300 -0.125 0.000 1.067 102 M CA 1.160 56.384 55.300 -0.127 0.000 1.116 102 M CB -0.224 32.177 32.600 -0.332 0.000 1.348 102 M HN -0.060 nan 8.290 nan 0.000 0.407 103 V N -0.242 119.626 119.914 -0.077 0.000 2.515 103 V HA -0.255 3.865 4.120 -0.001 0.000 0.250 103 V C 2.088 178.194 176.094 0.020 0.000 1.058 103 V CA 1.661 63.917 62.300 -0.074 0.000 1.064 103 V CB -0.754 31.023 31.823 -0.076 0.000 0.675 103 V HN 0.372 nan 8.190 nan 0.000 0.461 104 F N 0.672 120.590 119.950 -0.053 0.000 2.134 104 F HA -0.244 4.282 4.527 -0.001 0.000 0.299 104 F C 2.539 178.347 175.800 0.014 0.000 1.097 104 F CA 2.402 60.400 58.000 -0.005 0.000 1.264 104 F CB -0.102 38.921 39.000 0.038 0.000 1.001 104 F HN 0.140 nan 8.300 nan 0.000 0.479 105 Q N -0.013 119.961 119.800 0.289 0.000 2.096 105 Q HA -0.139 4.200 4.340 -0.001 0.000 0.197 105 Q C 1.960 177.991 176.000 0.051 0.000 0.964 105 Q CA 1.675 57.609 55.803 0.219 0.000 0.838 105 Q CB -0.052 28.852 28.738 0.277 0.000 0.906 105 Q HN 0.613 nan 8.270 nan 0.000 0.444 106 M N -2.123 117.451 119.600 -0.044 0.000 2.313 106 M HA 0.386 4.866 4.480 -0.001 0.000 0.273 106 M C 0.249 176.482 176.300 -0.111 0.000 1.049 106 M CA 0.579 55.826 55.300 -0.088 0.000 1.004 106 M CB 1.357 33.866 32.600 -0.151 0.000 1.461 106 M HN 0.107 nan 8.290 nan 0.000 0.514 107 G N 2.237 110.966 108.800 -0.118 0.000 2.716 107 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.686 107 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.686 107 G C -0.076 174.747 174.900 -0.129 0.000 1.337 107 G CA 0.091 45.120 45.100 -0.118 0.000 0.829 107 G HN 0.646 nan 8.290 nan 0.000 0.599 108 E N -0.201 119.932 120.200 -0.112 0.000 2.110 108 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 108 E C 2.414 178.952 176.600 -0.103 0.000 0.988 108 E CA 2.263 58.597 56.400 -0.110 0.000 0.804 108 E CB -0.228 29.418 29.700 -0.090 0.000 0.745 108 E HN 0.704 nan 8.360 nan 0.000 0.458 109 T N -0.341 114.162 114.554 -0.084 0.000 2.701 109 T HA -0.077 4.272 4.350 -0.001 0.000 0.263 109 T C 1.946 176.610 174.700 -0.061 0.000 1.040 109 T CA 1.082 63.147 62.100 -0.059 0.000 1.147 109 T CB -0.989 67.851 68.868 -0.046 0.000 0.865 109 T HN 0.362 nan 8.240 nan 0.000 0.426 110 G N 1.546 110.295 108.800 -0.084 0.000 2.491 110 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 110 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 110 G C 1.693 176.449 174.900 -0.240 0.000 1.180 110 G CA 1.244 46.289 45.100 -0.091 0.000 0.774 110 G HN 0.468 nan 8.290 nan 0.000 0.562 111 V N 1.415 121.105 119.914 -0.374 0.000 2.515 111 V HA -0.020 4.100 4.120 -0.001 0.000 0.250 111 V C 3.217 179.159 176.094 -0.254 0.000 1.058 111 V CA 1.658 63.629 62.300 -0.548 0.000 1.064 111 V CB -0.754 30.798 31.823 -0.451 0.000 0.675 111 V HN 0.474 nan 8.190 nan 0.000 0.461 112 A N 0.666 123.417 122.820 -0.114 0.000 2.178 112 A HA 0.024 4.344 4.320 -0.001 0.000 0.218 112 A C 2.134 179.753 177.584 0.058 0.000 1.157 112 A CA 1.416 53.438 52.037 -0.025 0.000 0.689 112 A CB -0.675 18.308 19.000 -0.028 0.000 0.787 112 A HN 0.558 nan 8.150 nan 0.000 0.465 113 G N -2.210 106.670 108.800 0.134 0.000 3.042 113 G HA2 0.242 4.201 3.960 -0.001 0.000 0.212 113 G HA3 0.242 4.201 3.960 -0.001 0.000 0.212 113 G C 0.405 175.508 174.900 0.338 0.000 1.166 113 G CA -0.240 44.987 45.100 0.213 0.000 0.767 113 G HN 0.463 nan 8.290 nan 0.000 0.546 114 F N 1.627 121.567 119.950 -0.017 0.000 2.954 114 F HA 0.150 4.676 4.527 -0.002 0.000 0.300 114 F C 2.035 177.835 175.800 0.000 0.000 1.206 114 F CA -0.653 57.342 58.000 -0.007 0.000 1.345 114 F CB 0.160 39.144 39.000 -0.026 0.000 1.206 114 F HN -0.024 nan 8.300 nan 0.000 0.537 115 T N -0.074 114.564 114.554 0.141 0.000 2.624 115 T HA -0.262 4.087 4.350 -0.001 0.000 0.268 115 T C 1.985 176.721 174.700 0.061 0.000 1.041 115 T CA 1.777 63.926 62.100 0.081 0.000 1.159 115 T CB -0.133 68.763 68.868 0.046 0.000 0.863 115 T HN 0.399 nan 8.240 nan 0.000 0.434 116 N N 0.987 119.709 118.700 0.037 0.000 2.120 116 N HA -0.047 4.693 4.740 -0.001 0.000 0.188 116 N C 2.204 177.738 175.510 0.041 0.000 1.024 116 N CA 1.229 54.291 53.050 0.020 0.000 0.852 116 N CB -0.536 37.946 38.487 -0.008 0.000 1.003 116 N HN 0.315 nan 8.380 nan 0.000 0.424 117 S N 1.503 117.248 115.700 0.076 0.000 2.368 117 S HA 0.031 4.501 4.470 -0.001 0.000 0.224 117 S C 2.217 176.885 174.600 0.114 0.000 1.029 117 S CA 0.553 58.822 58.200 0.115 0.000 0.988 117 S CB -0.288 63.033 63.200 0.202 0.000 0.838 117 S HN 0.230 nan 8.310 nan 0.000 0.462 118 L N 1.084 122.379 121.223 0.119 0.000 2.042 118 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 118 L C 2.761 179.665 176.870 0.057 0.000 1.076 118 L CA 1.388 56.283 54.840 0.092 0.000 0.749 118 L CB -0.427 41.682 42.059 0.082 0.000 0.893 118 L HN 0.265 nan 8.230 nan 0.000 0.432 119 R N 0.122 120.646 120.500 0.039 0.000 2.075 119 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 119 R C 2.335 178.624 176.300 -0.019 0.000 1.126 119 R CA 1.417 57.523 56.100 0.009 0.000 0.963 119 R CB -0.131 30.172 30.300 0.005 0.000 0.858 119 R HN 0.251 nan 8.270 nan 0.000 0.435 120 M N 0.406 119.999 119.600 -0.012 0.000 2.117 120 M HA -0.154 4.325 4.480 -0.001 0.000 0.262 120 M C 2.171 178.419 176.300 -0.087 0.000 1.065 120 M CA 1.522 56.792 55.300 -0.050 0.000 1.114 120 M CB -0.128 32.461 32.600 -0.019 0.000 1.361 120 M HN 0.185 nan 8.290 nan 0.000 0.408 121 L N -0.243 120.983 121.223 0.006 0.000 2.012 121 L HA -0.266 4.074 4.340 -0.001 0.000 0.210 121 L C 2.640 179.475 176.870 -0.057 0.000 1.073 121 L CA 1.707 56.578 54.840 0.052 0.000 0.748 121 L CB -0.774 41.396 42.059 0.185 0.000 0.891 121 L HN 0.403 nan 8.230 nan 0.000 0.431 122 Q N 0.126 119.910 119.800 -0.026 0.000 2.224 122 Q HA -0.225 4.115 4.340 -0.001 0.000 0.203 122 Q C 1.897 177.827 176.000 -0.117 0.000 0.970 122 Q CA 1.372 57.154 55.803 -0.035 0.000 0.865 122 Q CB -0.009 28.727 28.738 -0.004 0.000 0.922 122 Q HN 0.539 nan 8.270 nan 0.000 0.445 123 Q N 0.187 119.886 119.800 -0.167 0.000 2.444 123 Q HA 0.028 4.368 4.340 -0.001 0.000 0.206 123 Q C -0.387 175.387 176.000 -0.378 0.000 0.948 123 Q CA 0.392 56.068 55.803 -0.211 0.000 0.946 123 Q CB 0.345 28.985 28.738 -0.163 0.000 1.027 123 Q HN 0.307 nan 8.270 nan 0.000 0.513 124 K N 0.205 120.201 120.400 -0.673 0.000 3.160 124 K HA -0.199 4.121 4.320 -0.001 0.000 0.280 124 K C -0.561 175.218 176.600 -1.367 0.000 1.154 124 K CA 0.599 56.009 56.287 -1.460 0.000 0.822 124 K CB -1.431 30.541 32.500 -0.879 0.000 1.239 124 K HN 0.261 nan 8.250 nan 0.000 0.489 125 R N 0.444 120.484 120.500 -0.767 0.000 3.657 125 R HA 0.099 4.439 4.340 -0.001 0.000 0.220 125 R C 0.728 176.898 176.300 -0.217 0.000 1.548 125 R CA -0.293 55.557 56.100 -0.416 0.000 1.465 125 R CB -0.234 29.935 30.300 -0.218 0.000 1.330 125 R HN 0.278 nan 8.270 nan 0.000 0.707 126 W N 0.653 121.955 121.300 0.003 0.000 2.333 126 W HA -0.176 4.485 4.660 0.001 0.000 0.316 126 W C 1.219 177.744 176.519 0.011 0.000 1.215 126 W CA 0.507 57.856 57.345 0.007 0.000 1.278 126 W CB -0.044 29.416 29.460 -0.000 0.000 1.154 126 W HN 0.363 nan 8.180 nan 0.000 0.486 127 D N 0.116 120.638 120.400 0.205 0.000 2.178 127 D HA -0.146 4.494 4.640 -0.001 0.000 0.202 127 D C 1.721 178.069 176.300 0.079 0.000 0.974 127 D CA 1.438 55.511 54.000 0.123 0.000 0.841 127 D CB -0.457 40.394 40.800 0.086 0.000 0.953 127 D HN 0.271 nan 8.370 nan 0.000 0.478 128 E N 0.274 120.507 120.200 0.055 0.000 2.047 128 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 128 E C 2.114 178.743 176.600 0.047 0.000 0.987 128 E CA 0.973 57.390 56.400 0.028 0.000 0.799 128 E CB -0.061 29.637 29.700 -0.003 0.000 0.752 128 E HN 0.212 nan 8.360 nan 0.000 0.449 129 A N 1.210 124.076 122.820 0.077 0.000 1.933 129 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 129 A C 2.346 180.005 177.584 0.125 0.000 1.175 129 A CA 1.702 53.804 52.037 0.108 0.000 0.628 129 A CB -0.680 18.420 19.000 0.168 0.000 0.814 129 A HN 0.307 nan 8.150 nan 0.000 0.444 130 A N -0.741 122.158 122.820 0.132 0.000 1.933 130 A HA 0.016 4.336 4.320 -0.001 0.000 0.218 130 A C 2.236 179.850 177.584 0.049 0.000 1.175 130 A CA 1.743 53.850 52.037 0.116 0.000 0.628 130 A CB -0.792 18.273 19.000 0.109 0.000 0.814 130 A HN 0.359 nan 8.150 nan 0.000 0.444 131 V N 0.896 120.825 119.914 0.025 0.000 2.307 131 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 131 V C 2.499 178.570 176.094 -0.038 0.000 1.045 131 V CA 2.050 64.334 62.300 -0.026 0.000 1.024 131 V CB -0.826 30.986 31.823 -0.018 0.000 0.651 131 V HN 0.743 nan 8.190 nan 0.000 0.449 132 N N 0.225 118.924 118.700 -0.002 0.000 2.104 132 N HA -0.160 4.580 4.740 -0.001 0.000 0.190 132 N C 1.891 177.405 175.510 0.007 0.000 1.024 132 N CA 1.529 54.573 53.050 -0.009 0.000 0.853 132 N CB -0.104 38.389 38.487 0.010 0.000 1.008 132 N HN 0.421 nan 8.380 nan 0.000 0.424 133 L N 0.746 122.025 121.223 0.093 0.000 2.131 133 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 133 L C 2.506 179.503 176.870 0.212 0.000 1.092 133 L CA 1.068 56.055 54.840 0.246 0.000 0.759 133 L CB -0.359 41.948 42.059 0.413 0.000 0.903 133 L HN 0.184 nan 8.230 nan 0.000 0.435 134 A N -0.501 122.276 122.820 -0.072 0.000 2.066 134 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 134 A C 1.410 178.772 177.584 -0.369 0.000 1.157 134 A CA 0.778 52.488 52.037 -0.546 0.000 0.670 134 A CB -0.228 18.240 19.000 -0.886 0.000 0.804 134 A HN 0.260 nan 8.150 nan 0.000 0.453 135 K N 1.835 122.140 120.400 -0.158 0.000 2.737 135 K HA 0.194 4.514 4.320 -0.001 0.000 0.251 135 K C -0.579 176.001 176.600 -0.034 0.000 1.280 135 K CA 0.272 56.507 56.287 -0.087 0.000 1.219 135 K CB -0.319 32.132 32.500 -0.081 0.000 1.587 135 K HN 0.534 nan 8.250 nan 0.000 0.279 136 S N -1.270 114.467 115.700 0.061 0.000 2.570 136 S HA 0.285 4.754 4.470 -0.001 0.000 0.270 136 S C 0.557 175.288 174.600 0.217 0.000 1.149 136 S CA -1.155 57.117 58.200 0.119 0.000 0.837 136 S CB 2.170 65.516 63.200 0.243 0.000 1.124 136 S HN 0.444 nan 8.310 nan 0.000 0.465 137 R N -0.113 120.509 120.500 0.203 0.000 2.096 137 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 137 R C 1.863 178.337 176.300 0.291 0.000 1.127 137 R CA 1.969 58.193 56.100 0.207 0.000 0.968 137 R CB -0.491 29.917 30.300 0.180 0.000 0.861 137 R HN 0.805 nan 8.270 nan 0.000 0.440 138 W N 0.738 122.152 121.300 0.189 0.000 2.304 138 W HA -0.323 4.338 4.660 0.001 0.000 0.315 138 W C 1.859 178.500 176.519 0.203 0.000 1.233 138 W CA 2.024 59.495 57.345 0.210 0.000 1.261 138 W CB -0.909 28.736 29.460 0.308 0.000 1.150 138 W HN 0.227 nan 8.180 nan 0.000 0.494 139 Y N 1.474 121.782 120.300 0.013 0.000 2.263 139 Y HA -0.163 4.387 4.550 -0.000 0.000 0.292 139 Y C 2.127 177.937 175.900 -0.150 0.000 1.130 139 Y CA 2.608 60.535 58.100 -0.287 0.000 1.179 139 Y CB -0.894 37.481 38.460 -0.141 0.000 0.998 139 Y HN -0.002 nan 8.280 nan 0.000 0.532 140 N N -0.474 118.297 118.700 0.118 0.000 2.244 140 N HA -0.168 4.572 4.740 -0.001 0.000 0.183 140 N C 1.628 177.100 175.510 -0.062 0.000 1.016 140 N CA 1.314 54.376 53.050 0.020 0.000 0.866 140 N CB -0.057 38.486 38.487 0.095 0.000 0.980 140 N HN 0.357 nan 8.380 nan 0.000 0.430 141 Q N -0.478 119.307 119.800 -0.025 0.000 2.096 141 Q HA 0.049 4.389 4.340 -0.001 0.000 0.197 141 Q C 0.570 176.520 176.000 -0.084 0.000 0.964 141 Q CA 1.148 56.935 55.803 -0.028 0.000 0.838 141 Q CB -0.167 28.596 28.738 0.042 0.000 0.906 141 Q HN 0.443 nan 8.270 nan 0.000 0.444 142 T N -1.789 112.675 114.554 -0.151 0.000 3.466 142 T HA 0.291 4.641 4.350 -0.001 0.000 0.297 142 T C -2.293 172.197 174.700 -0.350 0.000 1.640 142 T CA -1.546 60.446 62.100 -0.180 0.000 1.631 142 T CB 1.191 70.014 68.868 -0.074 0.000 0.928 142 T HN -0.100 nan 8.240 nan 0.000 0.688 143 P HA -0.110 nan 4.420 nan 0.000 0.215 143 P C 1.305 178.328 177.300 -0.461 0.000 1.157 143 P CA 1.162 63.867 63.100 -0.658 0.000 0.868 143 P CB 0.177 31.512 31.700 -0.608 0.000 0.788 144 N N -0.350 118.177 118.700 -0.288 0.000 2.120 144 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 144 N C 1.986 177.388 175.510 -0.179 0.000 1.024 144 N CA 0.972 53.901 53.050 -0.202 0.000 0.852 144 N CB -0.757 37.647 38.487 -0.139 0.000 1.003 144 N HN 0.172 nan 8.380 nan 0.000 0.424 145 R N 0.827 121.232 120.500 -0.159 0.000 2.062 145 R HA 0.046 4.385 4.340 -0.001 0.000 0.229 145 R C 1.966 178.199 176.300 -0.112 0.000 1.128 145 R CA 1.187 57.243 56.100 -0.074 0.000 0.960 145 R CB -0.260 30.050 30.300 0.017 0.000 0.855 145 R HN 0.167 nan 8.270 nan 0.000 0.432 146 A N 1.884 124.479 122.820 -0.376 0.000 1.908 146 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 146 A C 2.013 179.429 177.584 -0.280 0.000 1.181 146 A CA 1.776 53.373 52.037 -0.732 0.000 0.627 146 A CB -0.375 17.801 19.000 -1.373 0.000 0.818 146 A HN 0.373 nan 8.150 nan 0.000 0.445 147 K N -0.642 119.657 120.400 -0.168 0.000 2.097 147 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 147 K C 2.243 178.838 176.600 -0.008 0.000 1.049 147 K CA 1.364 57.642 56.287 -0.016 0.000 0.933 147 K CB -0.239 32.246 32.500 -0.026 0.000 0.717 147 K HN 0.415 nan 8.250 nan 0.000 0.442 148 R N 0.722 121.186 120.500 -0.059 0.000 2.081 148 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 148 R C 2.383 178.763 176.300 0.133 0.000 1.131 148 R CA 1.249 57.294 56.100 -0.092 0.000 0.960 148 R CB -0.390 29.701 30.300 -0.349 0.000 0.856 148 R HN 0.015 nan 8.270 nan 0.000 0.436 149 V N 1.115 121.169 119.914 0.233 0.000 2.379 149 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 149 V C 2.217 178.486 176.094 0.291 0.000 1.044 149 V CA 1.523 64.037 62.300 0.357 0.000 1.036 149 V CB -0.312 31.821 31.823 0.516 0.000 0.664 149 V HN 0.255 nan 8.190 nan 0.000 0.453 150 I N 0.013 120.747 120.570 0.273 0.000 2.226 150 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 150 I C 2.523 178.718 176.117 0.129 0.000 1.100 150 I CA 1.780 63.218 61.300 0.231 0.000 1.374 150 I CB -0.520 37.605 38.000 0.208 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.135 114.475 114.554 0.092 0.000 2.821 151 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 151 T C 1.900 176.606 174.700 0.009 0.000 1.046 151 T CA 1.927 64.054 62.100 0.045 0.000 1.139 151 T CB -0.284 68.603 68.868 0.031 0.000 0.871 151 T HN 0.375 nan 8.240 nan 0.000 0.454 152 T N 1.915 116.495 114.554 0.044 0.000 2.684 152 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 152 T C 1.965 176.565 174.700 -0.167 0.000 1.036 152 T CA 1.351 63.420 62.100 -0.051 0.000 1.148 152 T CB -0.336 68.561 68.868 0.050 0.000 0.863 152 T HN 0.169 nan 8.240 nan 0.000 0.436 153 M N 0.901 120.457 119.600 -0.074 0.000 2.117 153 M HA 0.049 4.528 4.480 -0.001 0.000 0.262 153 M C 2.178 178.353 176.300 -0.207 0.000 1.065 153 M CA 1.431 56.665 55.300 -0.110 0.000 1.114 153 M CB -0.308 32.332 32.600 0.067 0.000 1.361 153 M HN 0.004 nan 8.290 nan 0.000 0.408 154 R N -0.984 119.465 120.500 -0.085 0.000 2.070 154 R HA -0.147 4.193 4.340 -0.001 0.000 0.233 154 R C 1.896 178.054 176.300 -0.237 0.000 1.137 154 R CA 2.204 58.270 56.100 -0.058 0.000 0.945 154 R CB -0.463 29.858 30.300 0.035 0.000 0.845 154 R HN 0.617 nan 8.270 nan 0.000 0.430 155 T N -3.989 110.427 114.554 -0.231 0.000 3.057 155 T HA 0.159 4.509 4.350 -0.001 0.000 0.254 155 T C 1.287 175.780 174.700 -0.346 0.000 1.094 155 T CA 0.543 62.501 62.100 -0.237 0.000 1.088 155 T CB 0.531 69.321 68.868 -0.129 0.000 0.934 155 T HN 0.435 nan 8.240 nan 0.000 0.497 156 G N 1.976 110.509 108.800 -0.444 0.000 2.203 156 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.263 156 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.263 156 G C 0.246 174.911 174.900 -0.392 0.000 1.012 156 G CA 0.885 45.703 45.100 -0.470 0.000 0.749 156 G HN 1.217 nan 8.290 nan 0.000 0.512 157 T N -4.866 109.496 114.554 -0.320 0.000 2.910 157 T HA 0.586 4.936 4.350 -0.001 0.000 0.287 157 T C 0.393 174.946 174.700 -0.246 0.000 1.050 157 T CA -0.572 61.374 62.100 -0.257 0.000 1.011 157 T CB 1.320 70.140 68.868 -0.080 0.000 1.195 157 T HN 0.264 nan 8.240 nan 0.000 0.540 158 W N 0.298 121.616 121.300 0.029 0.000 3.325 158 W HA 0.249 4.909 4.660 0.000 0.000 0.370 158 W C 0.808 177.402 176.519 0.126 0.000 1.169 158 W CA -0.595 56.804 57.345 0.091 0.000 1.874 158 W CB 0.090 29.581 29.460 0.051 0.000 1.076 158 W HN 0.714 nan 8.180 nan 0.000 0.684 159 D N 0.781 121.319 120.400 0.231 0.000 2.182 159 D HA -0.203 4.437 4.640 -0.001 0.000 0.201 159 D C 2.208 178.592 176.300 0.141 0.000 0.986 159 D CA 1.558 55.655 54.000 0.162 0.000 0.847 159 D CB -0.577 40.272 40.800 0.082 0.000 0.942 159 D HN 0.214 nan 8.370 nan 0.000 0.467 160 A N -0.234 122.668 122.820 0.136 0.000 2.125 160 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 160 A C 1.351 178.846 177.584 -0.149 0.000 1.156 160 A CA 0.858 52.877 52.037 -0.030 0.000 0.671 160 A CB -0.669 18.279 19.000 -0.087 0.000 0.794 160 A HN 0.302 nan 8.150 nan 0.000 0.459 161 Y N -0.281 120.102 120.300 0.138 0.000 2.458 161 Y HA 0.221 4.770 4.550 -0.001 0.000 0.256 161 Y C 0.947 176.883 175.900 0.060 0.000 1.159 161 Y CA -0.094 58.071 58.100 0.108 0.000 1.261 161 Y CB 0.287 38.833 38.460 0.143 0.000 1.119 161 Y HN 0.150 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.492 120.400 0.153 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.092 0.000 0.838 162 K CB 0.000 32.556 32.500 0.093 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543