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 3dn0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.718 176.300 -0.971 0.000 1.140 1 M CA 0.000 54.756 55.300 -0.907 0.000 0.988 1 M CB 0.000 31.714 32.600 -1.477 0.000 1.302 2 N N 1.810 120.001 118.700 -0.849 0.000 3.179 2 N HA 0.443 5.182 4.740 -0.001 0.000 0.250 2 N C -0.160 175.176 175.510 -0.291 0.000 1.507 2 N CA -0.677 52.134 53.050 -0.397 0.000 0.883 2 N CB 0.174 38.612 38.487 -0.081 0.000 1.435 2 N HN 0.538 nan 8.380 nan 0.000 0.532 3 I N -0.208 120.327 120.570 -0.058 0.000 2.264 3 I HA -0.008 4.161 4.170 -0.001 0.000 0.248 3 I C 1.171 177.139 176.117 -0.248 0.000 1.111 3 I CA 1.431 62.639 61.300 -0.153 0.000 1.382 3 I CB -0.544 37.322 38.000 -0.223 0.000 1.060 3 I HN 0.590 nan 8.210 nan 0.000 0.418 4 F N 1.038 120.916 119.950 -0.120 0.000 2.075 4 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 4 F C 2.525 178.373 175.800 0.082 0.000 1.113 4 F CA 1.958 59.949 58.000 -0.015 0.000 1.218 4 F CB -0.814 38.151 39.000 -0.058 0.000 0.984 4 F HN 0.109 nan 8.300 nan 0.000 0.472 5 E N -0.113 120.144 120.200 0.096 0.000 2.110 5 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 5 E C 2.195 178.720 176.600 -0.127 0.000 0.988 5 E CA 1.318 57.694 56.400 -0.039 0.000 0.804 5 E CB -0.323 29.283 29.700 -0.157 0.000 0.745 5 E HN 0.444 nan 8.360 nan 0.000 0.458 6 M N 0.829 120.264 119.600 -0.275 0.000 2.067 6 M HA -0.197 4.282 4.480 -0.001 0.000 0.260 6 M C 2.178 178.376 176.300 -0.170 0.000 1.069 6 M CA 1.590 56.636 55.300 -0.424 0.000 1.117 6 M CB -0.040 32.251 32.600 -0.516 0.000 1.334 6 M HN 0.117 nan 8.290 nan 0.000 0.407 7 L N -0.240 120.918 121.223 -0.109 0.000 2.141 7 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 7 L C 2.653 179.449 176.870 -0.122 0.000 1.094 7 L CA 1.001 55.776 54.840 -0.110 0.000 0.763 7 L CB -0.623 41.311 42.059 -0.208 0.000 0.908 7 L HN 0.342 nan 8.230 nan 0.000 0.437 8 R N 0.945 121.392 120.500 -0.089 0.000 2.091 8 R HA -0.172 4.168 4.340 -0.001 0.000 0.238 8 R C 2.003 178.260 176.300 -0.072 0.000 1.136 8 R CA 1.760 57.762 56.100 -0.164 0.000 0.959 8 R CB -0.649 29.604 30.300 -0.078 0.000 0.856 8 R HN 0.267 nan 8.270 nan 0.000 0.437 9 I N 0.530 121.100 120.570 0.001 0.000 2.142 9 I HA -0.278 3.892 4.170 -0.001 0.000 0.240 9 I C 1.598 177.763 176.117 0.079 0.000 1.078 9 I CA 1.785 63.125 61.300 0.067 0.000 1.343 9 I CB -0.351 37.762 38.000 0.188 0.000 1.046 9 I HN 0.198 nan 8.210 nan 0.000 0.405 10 D N 0.302 120.773 120.400 0.118 0.000 2.178 10 D HA -0.132 4.507 4.640 -0.001 0.000 0.202 10 D C 2.057 178.406 176.300 0.082 0.000 0.974 10 D CA 1.082 55.158 54.000 0.128 0.000 0.841 10 D CB -0.091 40.820 40.800 0.184 0.000 0.953 10 D HN 0.381 nan 8.370 nan 0.000 0.478 11 E N -0.068 120.152 120.200 0.033 0.000 2.389 11 E HA 0.229 4.578 4.350 -0.001 0.000 0.199 11 E C 1.369 177.972 176.600 0.005 0.000 0.978 11 E CA 0.439 56.875 56.400 0.059 0.000 0.912 11 E CB 0.787 30.531 29.700 0.073 0.000 0.907 11 E HN 0.178 nan 8.360 nan 0.000 0.494 12 G N 1.750 110.519 108.800 -0.053 0.000 2.750 12 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.228 12 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.228 12 G C -0.871 173.961 174.900 -0.115 0.000 1.367 12 G CA -0.082 44.965 45.100 -0.088 0.000 0.871 12 G HN 0.193 nan 8.290 nan 0.000 0.560 13 L N -0.176 120.978 121.223 -0.116 0.000 2.441 13 L HA 0.867 5.206 4.340 -0.001 0.000 0.270 13 L C -0.145 176.666 176.870 -0.098 0.000 0.973 13 L CA -0.627 54.157 54.840 -0.092 0.000 0.842 13 L CB 1.698 43.709 42.059 -0.080 0.000 1.239 13 L HN 0.786 nan 8.230 nan 0.000 0.406 14 R N 5.348 125.806 120.500 -0.070 0.000 2.532 14 R HA 0.480 4.819 4.340 -0.001 0.000 0.297 14 R C 0.072 176.418 176.300 0.077 0.000 0.984 14 R CA -0.673 55.386 56.100 -0.069 0.000 0.884 14 R CB 1.880 31.989 30.300 -0.317 0.000 1.182 14 R HN 0.719 nan 8.270 nan 0.000 0.442 15 L N 1.269 122.526 121.223 0.056 0.000 2.558 15 L HA 0.200 4.539 4.340 -0.001 0.000 0.225 15 L C 0.710 177.635 176.870 0.091 0.000 1.128 15 L CA 0.674 55.556 54.840 0.070 0.000 0.868 15 L CB -0.033 42.049 42.059 0.038 0.000 1.006 15 L HN 0.364 nan 8.230 nan 0.000 0.454 16 K N 0.936 121.407 120.400 0.119 0.000 2.259 16 K HA 0.413 4.733 4.320 -0.001 0.000 0.249 16 K C -0.227 176.501 176.600 0.214 0.000 0.942 16 K CA -0.819 55.543 56.287 0.125 0.000 0.816 16 K CB 1.914 34.468 32.500 0.091 0.000 1.155 16 K HN -0.146 nan 8.250 nan 0.000 0.428 17 I N 5.016 125.680 120.570 0.157 0.000 2.906 17 I HA -0.138 4.031 4.170 -0.001 0.000 0.301 17 I C -0.212 176.067 176.117 0.269 0.000 1.221 17 I CA 0.636 62.031 61.300 0.159 0.000 1.435 17 I CB -0.306 37.727 38.000 0.055 0.000 1.345 17 I HN 0.550 nan 8.210 nan 0.000 0.558 18 Y N 4.673 125.071 120.300 0.163 0.000 2.638 18 Y HA 0.662 5.211 4.550 -0.001 0.000 0.339 18 Y C -1.076 174.921 175.900 0.161 0.000 1.084 18 Y CA -1.681 56.507 58.100 0.147 0.000 1.068 18 Y CB 0.896 39.409 38.460 0.088 0.000 1.294 18 Y HN 0.247 nan 8.280 nan 0.000 0.480 19 K N 2.258 122.755 120.400 0.162 0.000 2.183 19 K HA 0.212 4.531 4.320 -0.001 0.000 0.274 19 K C -0.827 175.819 176.600 0.077 0.000 1.009 19 K CA -0.818 55.450 56.287 -0.032 0.000 0.888 19 K CB 0.997 33.431 32.500 -0.110 0.000 1.078 19 K HN 0.828 nan 8.250 nan 0.000 0.459 20 D N 0.758 121.139 120.400 -0.031 0.000 2.356 20 D HA -0.097 4.542 4.640 -0.001 0.000 0.258 20 D C 1.203 177.532 176.300 0.049 0.000 1.279 20 D CA -0.113 53.942 54.000 0.092 0.000 1.016 20 D CB 0.007 40.850 40.800 0.071 0.000 1.107 20 D HN 0.566 nan 8.370 nan 0.000 0.544 21 T N -3.213 111.383 114.554 0.070 0.000 2.881 21 T HA -0.139 4.211 4.350 -0.001 0.000 0.270 21 T C 1.071 175.740 174.700 -0.052 0.000 1.068 21 T CA 0.889 63.005 62.100 0.026 0.000 1.131 21 T CB -0.257 68.646 68.868 0.058 0.000 0.871 21 T HN 0.384 nan 8.240 nan 0.000 0.479 22 E N 0.911 121.044 120.200 -0.112 0.000 2.479 22 E HA 0.249 4.598 4.350 -0.001 0.000 0.193 22 E C 1.617 177.859 176.600 -0.595 0.000 1.049 22 E CA 0.542 56.760 56.400 -0.303 0.000 0.870 22 E CB 0.046 29.583 29.700 -0.272 0.000 0.944 22 E HN 0.756 nan 8.360 nan 0.000 0.492 23 G N 1.104 109.658 108.800 -0.410 0.000 2.141 23 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 23 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 23 G C -0.284 174.339 174.900 -0.462 0.000 0.982 23 G CA -0.063 44.791 45.100 -0.410 0.000 0.662 23 G HN 0.147 nan 8.290 nan 0.000 0.527 24 Y N -0.041 120.147 120.300 -0.186 0.000 2.308 24 Y HA 0.620 5.169 4.550 -0.001 0.000 0.329 24 Y C 0.836 176.587 175.900 -0.247 0.000 1.111 24 Y CA -1.980 55.986 58.100 -0.223 0.000 1.179 24 Y CB 0.400 38.790 38.460 -0.117 0.000 1.201 24 Y HN 0.171 nan 8.280 nan 0.000 0.483 25 Y N 1.533 121.882 120.300 0.082 0.000 2.717 25 Y HA 0.225 4.774 4.550 -0.001 0.000 0.330 25 Y C 0.704 176.525 175.900 -0.132 0.000 1.217 25 Y CA 0.351 58.425 58.100 -0.044 0.000 1.506 25 Y CB 0.062 38.514 38.460 -0.013 0.000 1.268 25 Y HN 0.508 nan 8.280 nan 0.000 0.561 26 T N 4.423 118.889 114.554 -0.146 0.000 2.843 26 T HA 0.686 5.035 4.350 -0.001 0.000 0.302 26 T C -1.243 173.217 174.700 -0.400 0.000 1.232 26 T CA -0.722 61.165 62.100 -0.355 0.000 1.009 26 T CB 2.017 70.506 68.868 -0.632 0.000 1.254 26 T HN 0.522 nan 8.240 nan 0.000 0.504 27 I N -0.200 120.324 120.570 -0.078 0.000 3.102 27 I HA 0.584 4.753 4.170 -0.001 0.000 0.310 27 I C 0.685 176.995 176.117 0.323 0.000 1.246 27 I CA 0.299 61.708 61.300 0.182 0.000 0.979 27 I CB 1.680 39.767 38.000 0.146 0.000 1.267 27 I HN 0.920 nan 8.210 nan 0.000 0.451 28 G N 4.720 113.712 108.800 0.320 0.000 2.561 28 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.289 28 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.289 28 G C -0.029 174.987 174.900 0.192 0.000 1.169 28 G CA 0.386 45.608 45.100 0.204 0.000 0.980 28 G HN 0.715 nan 8.290 nan 0.000 0.550 29 I N 2.738 123.378 120.570 0.116 0.000 2.325 29 I HA 0.467 4.636 4.170 -0.001 0.000 0.285 29 I C 1.420 177.681 176.117 0.241 0.000 1.128 29 I CA 0.657 61.936 61.300 -0.035 0.000 1.261 29 I CB 0.117 37.735 38.000 -0.638 0.000 1.529 29 I HN 1.720 nan 8.210 nan 0.000 0.557 30 G N 2.854 111.872 108.800 0.362 0.000 2.273 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.280 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.280 30 G C 0.138 175.215 174.900 0.295 0.000 1.047 30 G CA 0.088 45.437 45.100 0.414 0.000 0.869 30 G HN 0.792 nan 8.290 nan 0.000 0.502 31 H N -0.321 118.850 119.070 0.170 0.000 2.911 31 H HA 0.500 5.055 4.556 -0.001 0.000 0.273 31 H C 0.779 176.096 175.328 -0.018 0.000 1.157 31 H CA -0.945 55.138 56.048 0.059 0.000 1.402 31 H CB 0.289 30.109 29.762 0.097 0.000 1.463 31 H HN 0.330 nan 8.280 nan 0.000 0.475 32 L N 5.625 126.616 121.223 -0.388 0.000 2.559 32 L HA -0.022 4.317 4.340 -0.001 0.000 0.274 32 L C -0.053 176.616 176.870 -0.335 0.000 1.205 32 L CA 0.651 55.314 54.840 -0.294 0.000 0.907 32 L CB 0.132 42.038 42.059 -0.256 0.000 1.153 32 L HN 0.870 nan 8.230 nan 0.000 0.490 33 L N 3.110 124.274 121.223 -0.098 0.000 2.221 33 L HA 0.236 4.576 4.340 -0.001 0.000 0.202 33 L C 0.831 177.685 176.870 -0.026 0.000 1.074 33 L CA 0.759 55.598 54.840 -0.002 0.000 0.795 33 L CB -0.015 42.089 42.059 0.074 0.000 0.960 33 L HN 0.805 nan 8.230 nan 0.000 0.458 34 T N -1.974 112.566 114.554 -0.023 0.000 2.827 34 T HA 0.176 4.525 4.350 -0.001 0.000 0.328 34 T C -0.515 174.114 174.700 -0.120 0.000 1.598 34 T CA -0.650 61.420 62.100 -0.050 0.000 1.043 34 T CB 1.410 70.290 68.868 0.020 0.000 1.447 34 T HN -0.028 nan 8.240 nan 0.000 0.491 35 K N 1.013 121.257 120.400 -0.260 0.000 2.404 35 K HA 0.195 4.514 4.320 -0.001 0.000 0.194 35 K C 0.860 177.402 176.600 -0.097 0.000 1.023 35 K CA -0.089 55.891 56.287 -0.513 0.000 1.094 35 K CB 0.370 32.413 32.500 -0.762 0.000 0.841 35 K HN 0.455 nan 8.250 nan 0.000 0.523 36 S N 2.441 118.148 115.700 0.010 0.000 2.549 36 S HA 0.077 4.547 4.470 -0.001 0.000 0.283 36 S C -1.549 173.170 174.600 0.198 0.000 1.320 36 S CA -1.309 56.945 58.200 0.091 0.000 1.058 36 S CB 0.713 63.958 63.200 0.074 0.000 0.882 36 S HN 0.038 nan 8.310 nan 0.000 0.498 37 P HA 0.067 nan 4.420 nan 0.000 0.245 37 P C 0.093 177.585 177.300 0.320 0.000 1.212 37 P CA 0.092 63.310 63.100 0.197 0.000 0.774 37 P CB -0.063 31.703 31.700 0.109 0.000 0.999 38 S N 0.546 116.391 115.700 0.242 0.000 2.474 38 S HA 0.164 4.634 4.470 -0.001 0.000 0.276 38 S C 1.081 175.704 174.600 0.037 0.000 1.227 38 S CA -0.727 57.559 58.200 0.142 0.000 1.050 38 S CB 0.096 63.334 63.200 0.063 0.000 0.939 38 S HN -0.107 nan 8.310 nan 0.000 0.490 39 L N 6.136 127.292 121.223 -0.112 0.000 2.083 39 L HA 0.003 4.343 4.340 -0.001 0.000 0.209 39 L C 1.912 178.605 176.870 -0.295 0.000 1.083 39 L CA 1.809 56.350 54.840 -0.498 0.000 0.752 39 L CB -0.835 41.019 42.059 -0.340 0.000 0.899 39 L HN 0.679 nan 8.230 nan 0.000 0.433 40 N N 0.238 118.856 118.700 -0.136 0.000 2.166 40 N HA -0.142 4.597 4.740 -0.001 0.000 0.186 40 N C 1.843 177.308 175.510 -0.074 0.000 1.019 40 N CA 1.523 54.521 53.050 -0.087 0.000 0.856 40 N CB -0.364 38.096 38.487 -0.045 0.000 0.993 40 N HN 0.529 nan 8.380 nan 0.000 0.426 41 A N 1.068 123.854 122.820 -0.056 0.000 1.902 41 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 41 A C 2.393 179.950 177.584 -0.045 0.000 1.181 41 A CA 1.927 53.946 52.037 -0.030 0.000 0.623 41 A CB -0.740 18.264 19.000 0.007 0.000 0.818 41 A HN 0.327 nan 8.150 nan 0.000 0.443 42 A N -0.129 122.628 122.820 -0.105 0.000 1.877 42 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 42 A C 2.106 179.634 177.584 -0.095 0.000 1.186 42 A CA 1.823 53.791 52.037 -0.116 0.000 0.620 42 A CB -0.453 18.345 19.000 -0.336 0.000 0.822 42 A HN 0.536 nan 8.150 nan 0.000 0.443 43 K N -0.363 119.962 120.400 -0.126 0.000 2.097 43 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 43 K C 2.441 179.017 176.600 -0.041 0.000 1.049 43 K CA 1.353 57.594 56.287 -0.077 0.000 0.933 43 K CB -0.229 32.222 32.500 -0.081 0.000 0.717 43 K HN 0.442 nan 8.250 nan 0.000 0.442 44 S N 0.957 116.634 115.700 -0.038 0.000 2.356 44 S HA -0.170 4.299 4.470 -0.001 0.000 0.223 44 S C 1.823 176.418 174.600 -0.008 0.000 1.032 44 S CA 1.243 59.431 58.200 -0.020 0.000 1.005 44 S CB -0.111 63.078 63.200 -0.019 0.000 0.867 44 S HN 0.201 nan 8.310 nan 0.000 0.449 45 E N 0.862 121.060 120.200 -0.003 0.000 2.085 45 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 45 E C 2.088 178.709 176.600 0.034 0.000 0.994 45 E CA 0.943 57.355 56.400 0.020 0.000 0.801 45 E CB -0.691 29.025 29.700 0.027 0.000 0.743 45 E HN 0.469 nan 8.360 nan 0.000 0.453 46 L N 2.071 123.308 121.223 0.023 0.000 1.989 46 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 46 L C 1.585 178.456 176.870 0.002 0.000 1.071 46 L CA 2.023 56.875 54.840 0.019 0.000 0.749 46 L CB -0.689 41.376 42.059 0.010 0.000 0.890 46 L HN -0.076 nan 8.230 nan 0.000 0.431 47 D N -0.224 120.174 120.400 -0.003 0.000 2.116 47 D HA -0.269 4.370 4.640 -0.001 0.000 0.193 47 D C 2.135 178.434 176.300 -0.003 0.000 0.998 47 D CA 1.767 55.764 54.000 -0.005 0.000 0.836 47 D CB -0.193 40.603 40.800 -0.007 0.000 0.951 47 D HN 0.458 nan 8.370 nan 0.000 0.449 48 K N 0.657 121.058 120.400 0.002 0.000 2.097 48 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 48 K C 1.985 178.588 176.600 0.006 0.000 1.049 48 K CA 1.382 57.672 56.287 0.005 0.000 0.933 48 K CB -0.055 32.451 32.500 0.009 0.000 0.717 48 K HN 0.047 nan 8.250 nan 0.000 0.442 49 A N 1.079 123.903 122.820 0.007 0.000 1.898 49 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 49 A C 1.995 179.557 177.584 -0.037 0.000 1.181 49 A CA 1.171 53.199 52.037 -0.014 0.000 0.620 49 A CB -0.293 18.685 19.000 -0.037 0.000 0.819 49 A HN 0.317 nan 8.150 nan 0.000 0.442 50 I N -1.589 118.963 120.570 -0.031 0.000 2.703 50 I HA 0.104 4.273 4.170 -0.001 0.000 0.259 50 I C 1.810 177.919 176.117 -0.013 0.000 1.151 50 I CA 1.450 62.734 61.300 -0.026 0.000 1.470 50 I CB -1.404 36.583 38.000 -0.021 0.000 1.112 50 I HN 0.529 nan 8.210 nan 0.000 0.437 51 G N 2.713 111.508 108.800 -0.008 0.000 2.132 51 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.228 51 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.228 51 G C 0.319 175.217 174.900 -0.004 0.000 1.000 51 G CA 0.367 45.465 45.100 -0.005 0.000 0.693 51 G HN 0.608 nan 8.290 nan 0.000 0.515 52 R N -1.920 118.578 120.500 -0.004 0.000 2.716 52 R HA 0.573 4.912 4.340 -0.001 0.000 0.271 52 R C -1.058 175.240 176.300 -0.004 0.000 1.028 52 R CA -1.101 54.997 56.100 -0.004 0.000 0.883 52 R CB 0.360 30.658 30.300 -0.003 0.000 1.250 52 R HN 0.011 nan 8.270 nan 0.000 0.465 53 N N 1.218 119.915 118.700 -0.004 0.000 2.402 53 N HA 0.016 4.756 4.740 -0.001 0.000 0.259 53 N C 0.321 175.829 175.510 -0.004 0.000 1.167 53 N CA 0.410 53.457 53.050 -0.005 0.000 0.949 53 N CB 1.293 39.777 38.487 -0.005 0.000 1.212 53 N HN 0.730 nan 8.380 nan 0.000 0.493 54 T N 0.203 114.754 114.554 -0.005 0.000 3.039 54 T HA 0.015 4.365 4.350 -0.001 0.000 0.250 54 T C 0.767 175.464 174.700 -0.004 0.000 1.052 54 T CA -0.067 62.031 62.100 -0.003 0.000 1.125 54 T CB -0.186 68.682 68.868 -0.001 0.000 0.908 54 T HN 0.468 nan 8.240 nan 0.000 0.473 55 N N 1.658 120.352 118.700 -0.009 0.000 2.686 55 N HA -0.148 4.591 4.740 -0.001 0.000 0.261 55 N C 0.979 176.483 175.510 -0.009 0.000 1.001 55 N CA 1.330 54.372 53.050 -0.013 0.000 0.764 55 N CB -1.490 36.990 38.487 -0.011 0.000 0.898 55 N HN 1.141 nan 8.380 nan 0.000 0.544 56 G N -2.372 106.423 108.800 -0.009 0.000 2.195 56 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.246 56 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.246 56 G C -0.106 174.809 174.900 0.024 0.000 0.984 56 G CA 0.257 45.357 45.100 -0.000 0.000 0.633 56 G HN 0.906 nan 8.290 nan 0.000 0.525 57 V N 2.169 122.096 119.914 0.022 0.000 2.588 57 V HA 0.770 4.889 4.120 -0.001 0.000 0.304 57 V C 0.424 176.534 176.094 0.025 0.000 1.042 57 V CA -0.448 61.870 62.300 0.031 0.000 0.877 57 V CB 1.798 33.636 31.823 0.025 0.000 0.996 57 V HN 0.752 nan 8.190 nan 0.000 0.425 58 I N 0.889 121.479 120.570 0.033 0.000 3.067 58 I HA 0.880 5.049 4.170 -0.001 0.000 0.312 58 I C 0.373 176.505 176.117 0.025 0.000 1.073 58 I CA -0.617 60.698 61.300 0.026 0.000 1.016 58 I CB 2.484 40.499 38.000 0.026 0.000 1.227 58 I HN 0.658 nan 8.210 nan 0.000 0.456 59 T N -0.891 113.675 114.554 0.020 0.000 2.847 59 T HA 0.269 4.619 4.350 -0.001 0.000 0.279 59 T C 0.786 175.500 174.700 0.024 0.000 0.984 59 T CA -0.457 61.654 62.100 0.019 0.000 0.988 59 T CB 1.687 70.563 68.868 0.014 0.000 1.040 59 T HN 0.892 nan 8.240 nan 0.000 0.528 60 K N 0.134 120.546 120.400 0.021 0.000 2.057 60 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 60 K C 1.534 178.154 176.600 0.034 0.000 1.049 60 K CA 1.798 58.099 56.287 0.024 0.000 0.931 60 K CB -0.349 32.160 32.500 0.015 0.000 0.714 60 K HN 0.612 nan 8.250 nan 0.000 0.440 61 D N 0.797 121.213 120.400 0.027 0.000 2.104 61 D HA -0.168 4.472 4.640 -0.001 0.000 0.194 61 D C 1.724 178.046 176.300 0.038 0.000 0.994 61 D CA 1.370 55.388 54.000 0.029 0.000 0.830 61 D CB -0.082 40.728 40.800 0.017 0.000 0.959 61 D HN 0.374 nan 8.370 nan 0.000 0.452 62 E N 0.319 120.536 120.200 0.030 0.000 2.077 62 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 62 E C 2.116 178.741 176.600 0.041 0.000 0.989 62 E CA 0.959 57.375 56.400 0.026 0.000 0.800 62 E CB -0.073 29.635 29.700 0.013 0.000 0.746 62 E HN 0.207 nan 8.360 nan 0.000 0.452 63 A N 1.481 124.333 122.820 0.054 0.000 1.883 63 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 63 A C 1.933 179.606 177.584 0.148 0.000 1.186 63 A CA 1.712 53.798 52.037 0.082 0.000 0.624 63 A CB -0.472 18.568 19.000 0.067 0.000 0.822 63 A HN 0.179 nan 8.150 nan 0.000 0.444 64 E N -0.684 119.606 120.200 0.149 0.000 2.150 64 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 64 E C 2.066 178.802 176.600 0.226 0.000 0.985 64 E CA 1.186 57.730 56.400 0.239 0.000 0.814 64 E CB -0.097 29.701 29.700 0.164 0.000 0.752 64 E HN 0.676 nan 8.360 nan 0.000 0.466 65 K N 1.122 121.600 120.400 0.131 0.000 2.002 65 K HA -0.156 4.163 4.320 -0.001 0.000 0.209 65 K C 2.107 178.776 176.600 0.116 0.000 1.048 65 K CA 1.049 57.393 56.287 0.095 0.000 0.930 65 K CB -0.072 32.457 32.500 0.048 0.000 0.714 65 K HN 0.063 nan 8.250 nan 0.000 0.438 66 L N 0.254 121.536 121.223 0.098 0.000 2.042 66 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 66 L C 2.478 179.513 176.870 0.276 0.000 1.076 66 L CA 1.013 55.897 54.840 0.073 0.000 0.749 66 L CB -0.534 41.449 42.059 -0.126 0.000 0.893 66 L HN 0.236 nan 8.230 nan 0.000 0.432 67 F N 1.506 121.563 119.950 0.179 0.000 2.095 67 F HA -0.264 4.263 4.527 -0.001 0.000 0.298 67 F C 2.491 178.472 175.800 0.302 0.000 1.104 67 F CA 1.794 59.962 58.000 0.280 0.000 1.232 67 F CB -0.636 38.510 39.000 0.243 0.000 0.987 67 F HN 0.118 nan 8.300 nan 0.000 0.475 68 N N 0.567 119.388 118.700 0.201 0.000 2.104 68 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 68 N C 1.866 177.442 175.510 0.110 0.000 1.024 68 N CA 1.783 54.929 53.050 0.161 0.000 0.853 68 N CB -0.416 38.156 38.487 0.143 0.000 1.008 68 N HN 0.525 nan 8.380 nan 0.000 0.424 69 Q N -0.261 119.612 119.800 0.121 0.000 2.096 69 Q HA -0.128 4.211 4.340 -0.001 0.000 0.204 69 Q C 1.207 177.268 176.000 0.102 0.000 0.982 69 Q CA 1.464 57.325 55.803 0.096 0.000 0.850 69 Q CB -0.045 28.746 28.738 0.088 0.000 0.901 69 Q HN 0.420 nan 8.270 nan 0.000 0.422 70 D N -0.277 120.225 120.400 0.171 0.000 2.117 70 D HA -0.109 4.531 4.640 -0.001 0.000 0.198 70 D C 1.991 178.391 176.300 0.167 0.000 0.982 70 D CA 0.803 54.906 54.000 0.172 0.000 0.828 70 D CB -0.181 40.793 40.800 0.290 0.000 0.967 70 D HN 0.031 nan 8.370 nan 0.000 0.464 71 V N 1.286 121.271 119.914 0.117 0.000 2.287 71 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 71 V C 1.862 177.925 176.094 -0.052 0.000 1.053 71 V CA 1.887 64.141 62.300 -0.077 0.000 1.027 71 V CB -0.497 30.966 31.823 -0.600 0.000 0.646 71 V HN 0.044 nan 8.190 nan 0.000 0.447 72 D N 0.289 120.679 120.400 -0.016 0.000 2.116 72 D HA -0.168 4.471 4.640 -0.001 0.000 0.193 72 D C 2.193 178.487 176.300 -0.009 0.000 0.998 72 D CA 1.732 55.733 54.000 0.002 0.000 0.836 72 D CB -0.404 40.414 40.800 0.030 0.000 0.951 72 D HN 0.423 nan 8.370 nan 0.000 0.449 73 A N 0.501 123.323 122.820 0.003 0.000 1.940 73 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 73 A C 2.238 179.800 177.584 -0.036 0.000 1.176 73 A CA 2.239 54.267 52.037 -0.015 0.000 0.631 73 A CB -0.844 18.149 19.000 -0.012 0.000 0.814 73 A HN 0.257 nan 8.150 nan 0.000 0.446 74 A N -0.616 122.190 122.820 -0.023 0.000 1.873 74 A HA 0.031 4.350 4.320 -0.001 0.000 0.215 74 A C 2.232 179.762 177.584 -0.091 0.000 1.186 74 A CA 1.695 53.712 52.037 -0.033 0.000 0.616 74 A CB -0.963 18.065 19.000 0.047 0.000 0.823 74 A HN 0.388 nan 8.150 nan 0.000 0.442 75 V N 0.560 120.413 119.914 -0.101 0.000 2.287 75 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 75 V C 2.732 178.718 176.094 -0.181 0.000 1.053 75 V CA 2.171 64.362 62.300 -0.181 0.000 1.027 75 V CB -0.849 30.911 31.823 -0.106 0.000 0.646 75 V HN 0.465 nan 8.190 nan 0.000 0.447 76 R N 0.757 121.196 120.500 -0.102 0.000 2.115 76 R HA -0.036 4.304 4.340 -0.001 0.000 0.230 76 R C 2.414 178.662 176.300 -0.087 0.000 1.111 76 R CA 1.295 57.346 56.100 -0.081 0.000 0.976 76 R CB -1.655 28.618 30.300 -0.045 0.000 0.870 76 R HN 0.555 nan 8.270 nan 0.000 0.445 77 G N 1.394 110.142 108.800 -0.088 0.000 2.446 77 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 77 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 77 G C 1.634 176.474 174.900 -0.100 0.000 1.168 77 G CA 0.662 45.714 45.100 -0.081 0.000 0.771 77 G HN 0.247 nan 8.290 nan 0.000 0.551 78 I N 0.436 120.913 120.570 -0.156 0.000 2.163 78 I HA -0.164 4.005 4.170 -0.001 0.000 0.243 78 I C 2.686 178.702 176.117 -0.168 0.000 1.085 78 I CA 0.871 62.053 61.300 -0.198 0.000 1.347 78 I CB -0.201 37.558 38.000 -0.402 0.000 1.044 78 I HN 0.118 nan 8.210 nan 0.000 0.408 79 L N -0.102 121.010 121.223 -0.185 0.000 2.201 79 L HA -0.137 4.202 4.340 -0.001 0.000 0.212 79 L C 2.468 179.305 176.870 -0.055 0.000 1.105 79 L CA 1.094 55.868 54.840 -0.109 0.000 0.775 79 L CB -0.485 41.516 42.059 -0.095 0.000 0.913 79 L HN 0.176 nan 8.230 nan 0.000 0.440 80 R N -0.440 120.026 120.500 -0.056 0.000 2.275 80 R HA 0.026 4.366 4.340 -0.001 0.000 0.199 80 R C 0.664 176.947 176.300 -0.028 0.000 0.989 80 R CA -0.060 56.019 56.100 -0.035 0.000 1.016 80 R CB -0.040 30.239 30.300 -0.035 0.000 0.918 80 R HN 0.224 nan 8.270 nan 0.000 0.473 81 N N 0.545 119.225 118.700 -0.034 0.000 2.422 81 N HA 0.094 4.834 4.740 -0.001 0.000 0.266 81 N C 0.339 175.844 175.510 -0.009 0.000 1.007 81 N CA 0.051 53.088 53.050 -0.022 0.000 0.941 81 N CB 1.749 40.220 38.487 -0.027 0.000 1.115 81 N HN 0.009 nan 8.380 nan 0.000 0.492 82 A N 4.590 127.409 122.820 -0.003 0.000 2.019 82 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 82 A C 1.869 179.460 177.584 0.011 0.000 1.164 82 A CA 1.302 53.342 52.037 0.005 0.000 0.644 82 A CB -0.039 18.963 19.000 0.003 0.000 0.805 82 A HN 0.775 nan 8.150 nan 0.000 0.449 83 K N -0.731 119.675 120.400 0.010 0.000 2.186 83 K HA 0.194 4.513 4.320 -0.001 0.000 0.202 83 K C 1.593 178.209 176.600 0.026 0.000 1.052 83 K CA 0.777 57.074 56.287 0.017 0.000 0.965 83 K CB -0.109 32.400 32.500 0.016 0.000 0.746 83 K HN 0.448 nan 8.250 nan 0.000 0.457 84 L N 0.677 121.913 121.223 0.022 0.000 2.202 84 L HA 0.017 4.357 4.340 -0.001 0.000 0.205 84 L C 2.482 179.394 176.870 0.071 0.000 1.083 84 L CA 0.589 55.451 54.840 0.036 0.000 0.790 84 L CB -0.270 41.791 42.059 0.003 0.000 0.942 84 L HN 0.062 nan 8.230 nan 0.000 0.452 85 K N 0.856 121.283 120.400 0.046 0.000 2.020 85 K HA -0.186 4.134 4.320 -0.001 0.000 0.212 85 K C -0.522 176.151 176.600 0.122 0.000 1.050 85 K CA 1.828 58.160 56.287 0.075 0.000 0.929 85 K CB -0.792 31.730 32.500 0.036 0.000 0.714 85 K HN 0.152 nan 8.250 nan 0.000 0.443 86 P HA -0.122 nan 4.420 nan 0.000 0.216 86 P C 1.458 178.811 177.300 0.088 0.000 1.153 86 P CA 1.012 64.155 63.100 0.073 0.000 0.848 86 P CB 0.015 31.742 31.700 0.044 0.000 0.787 87 V N -1.234 118.737 119.914 0.095 0.000 2.295 87 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 87 V C 2.402 178.584 176.094 0.146 0.000 1.049 87 V CA 1.755 64.115 62.300 0.099 0.000 1.024 87 V CB -1.520 30.353 31.823 0.083 0.000 0.648 87 V HN 0.014 nan 8.190 nan 0.000 0.447 88 Y N 1.505 121.838 120.300 0.055 0.000 2.128 88 Y HA -0.267 4.282 4.550 -0.003 0.000 0.284 88 Y C 2.425 178.361 175.900 0.060 0.000 1.154 88 Y CA 2.115 60.254 58.100 0.065 0.000 1.149 88 Y CB -0.355 38.132 38.460 0.046 0.000 0.976 88 Y HN 0.294 nan 8.280 nan 0.000 0.505 89 D N -0.676 119.833 120.400 0.182 0.000 2.182 89 D HA -0.191 4.448 4.640 -0.001 0.000 0.201 89 D C 2.393 178.703 176.300 0.016 0.000 0.986 89 D CA 1.698 55.750 54.000 0.087 0.000 0.847 89 D CB -0.500 40.362 40.800 0.104 0.000 0.942 89 D HN 0.492 nan 8.370 nan 0.000 0.467 90 S N -0.616 115.104 115.700 0.034 0.000 2.489 90 S HA -0.009 4.460 4.470 -0.001 0.000 0.228 90 S C 1.024 175.652 174.600 0.047 0.000 0.995 90 S CA -0.065 58.158 58.200 0.038 0.000 0.934 90 S CB -0.163 63.066 63.200 0.047 0.000 0.771 90 S HN 0.102 nan 8.310 nan 0.000 0.522 91 L N 2.974 124.200 121.223 0.005 0.000 2.421 91 L HA 0.361 4.701 4.340 -0.001 0.000 0.263 91 L C 0.539 177.369 176.870 -0.066 0.000 1.122 91 L CA -0.930 53.920 54.840 0.017 0.000 0.804 91 L CB 0.508 42.559 42.059 -0.014 0.000 1.150 91 L HN 0.386 nan 8.230 nan 0.000 0.457 92 D N 1.191 121.559 120.400 -0.052 0.000 2.371 92 D HA 0.061 4.700 4.640 -0.001 0.000 0.242 92 D C 0.735 176.942 176.300 -0.156 0.000 1.218 92 D CA -0.142 53.803 54.000 -0.092 0.000 0.945 92 D CB 1.435 42.176 40.800 -0.098 0.000 1.137 92 D HN 0.578 nan 8.370 nan 0.000 0.464 93 A N 0.963 123.708 122.820 -0.126 0.000 1.972 93 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 93 A C 2.345 179.840 177.584 -0.149 0.000 1.169 93 A CA 1.298 53.269 52.037 -0.110 0.000 0.635 93 A CB -0.782 18.202 19.000 -0.027 0.000 0.810 93 A HN 0.451 nan 8.150 nan 0.000 0.446 94 V N -0.002 119.761 119.914 -0.251 0.000 2.307 94 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 94 V C 2.576 178.336 176.094 -0.556 0.000 1.045 94 V CA 2.198 64.180 62.300 -0.530 0.000 1.024 94 V CB -0.810 30.559 31.823 -0.756 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.382 119.858 120.500 -0.434 0.000 2.148 95 R HA -0.053 4.286 4.340 -0.001 0.000 0.227 95 R C 2.517 178.660 176.300 -0.263 0.000 1.103 95 R CA 0.903 56.766 56.100 -0.394 0.000 0.983 95 R CB -0.298 29.879 30.300 -0.206 0.000 0.874 95 R HN 0.482 nan 8.270 nan 0.000 0.451 96 R N 0.483 120.840 120.500 -0.239 0.000 2.091 96 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 96 R C 2.343 178.626 176.300 -0.027 0.000 1.136 96 R CA 1.500 57.462 56.100 -0.231 0.000 0.959 96 R CB -0.369 29.662 30.300 -0.448 0.000 0.856 96 R HN 0.193 nan 8.270 nan 0.000 0.437 97 A N 1.217 123.982 122.820 -0.093 0.000 1.908 97 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 97 A C 2.383 179.895 177.584 -0.120 0.000 1.181 97 A CA 1.791 53.809 52.037 -0.032 0.000 0.627 97 A CB -0.725 18.345 19.000 0.116 0.000 0.818 97 A HN 0.420 nan 8.150 nan 0.000 0.445 98 A N -0.132 122.474 122.820 -0.356 0.000 1.908 98 A HA 0.087 4.406 4.320 -0.001 0.000 0.218 98 A C 2.524 179.947 177.584 -0.269 0.000 1.181 98 A CA 2.364 54.059 52.037 -0.571 0.000 0.627 98 A CB -1.083 17.020 19.000 -1.496 0.000 0.818 98 A HN 1.118 nan 8.150 nan 0.000 0.445 99 A N -0.030 122.783 122.820 -0.013 0.000 1.877 99 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 99 A C 2.129 179.803 177.584 0.151 0.000 1.186 99 A CA 1.607 53.819 52.037 0.291 0.000 0.620 99 A CB -0.671 18.589 19.000 0.432 0.000 0.822 99 A HN 0.509 nan 8.150 nan 0.000 0.443 100 I N 0.029 120.679 120.570 0.135 0.000 2.208 100 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 100 I C 2.529 178.688 176.117 0.071 0.000 1.097 100 I CA 1.433 62.778 61.300 0.075 0.000 1.363 100 I CB -0.513 37.512 38.000 0.042 0.000 1.051 100 I HN 0.432 nan 8.210 nan 0.000 0.413 101 N N 1.349 120.072 118.700 0.038 0.000 2.036 101 N HA -0.224 4.516 4.740 -0.001 0.000 0.195 101 N C 1.964 177.544 175.510 0.116 0.000 1.037 101 N CA 1.914 55.003 53.050 0.065 0.000 0.855 101 N CB -0.151 38.370 38.487 0.057 0.000 1.033 101 N HN 0.281 nan 8.380 nan 0.000 0.423 102 M N 0.025 119.641 119.600 0.026 0.000 2.080 102 M HA -0.166 4.314 4.480 -0.001 0.000 0.260 102 M C 2.268 178.502 176.300 -0.111 0.000 1.068 102 M CA 1.324 56.527 55.300 -0.161 0.000 1.109 102 M CB -0.319 32.074 32.600 -0.345 0.000 1.342 102 M HN -0.029 nan 8.290 nan 0.000 0.405 103 V N -0.201 119.690 119.914 -0.038 0.000 2.343 103 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 103 V C 2.107 178.223 176.094 0.036 0.000 1.051 103 V CA 1.840 64.124 62.300 -0.026 0.000 1.036 103 V CB -0.813 30.994 31.823 -0.026 0.000 0.654 103 V HN 0.349 nan 8.190 nan 0.000 0.451 104 F N 0.642 120.572 119.950 -0.034 0.000 2.120 104 F HA -0.299 4.226 4.527 -0.002 0.000 0.300 104 F C 2.614 178.429 175.800 0.025 0.000 1.095 104 F CA 2.525 60.529 58.000 0.007 0.000 1.249 104 F CB -0.165 38.860 39.000 0.041 0.000 0.995 104 F HN 0.141 nan 8.300 nan 0.000 0.480 105 Q N -0.698 119.260 119.800 0.264 0.000 2.096 105 Q HA -0.111 4.228 4.340 -0.001 0.000 0.197 105 Q C 1.749 177.793 176.000 0.074 0.000 0.964 105 Q CA 1.528 57.454 55.803 0.204 0.000 0.838 105 Q CB 0.070 28.962 28.738 0.257 0.000 0.906 105 Q HN 0.492 nan 8.270 nan 0.000 0.444 106 M N -1.052 118.547 119.600 -0.001 0.000 2.304 106 M HA 0.263 4.742 4.480 -0.001 0.000 0.281 106 M C 0.448 176.727 176.300 -0.035 0.000 1.014 106 M CA 0.392 55.683 55.300 -0.015 0.000 1.054 106 M CB 1.858 34.418 32.600 -0.067 0.000 1.551 106 M HN 0.269 nan 8.290 nan 0.000 0.548 107 G N 1.420 110.184 108.800 -0.060 0.000 2.860 107 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.553 107 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.553 107 G C 0.008 174.876 174.900 -0.053 0.000 1.439 107 G CA -0.136 44.925 45.100 -0.065 0.000 0.879 107 G HN 0.486 nan 8.290 nan 0.000 0.545 108 E N -0.399 119.773 120.200 -0.048 0.000 2.110 108 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 108 E C 2.810 179.404 176.600 -0.010 0.000 0.988 108 E CA 2.039 58.419 56.400 -0.034 0.000 0.804 108 E CB -0.211 29.468 29.700 -0.034 0.000 0.745 108 E HN 0.803 nan 8.360 nan 0.000 0.458 109 T N -1.808 112.741 114.554 -0.009 0.000 2.867 109 T HA -0.062 4.287 4.350 -0.001 0.000 0.268 109 T C 2.051 176.774 174.700 0.038 0.000 1.057 109 T CA 0.970 63.076 62.100 0.010 0.000 1.136 109 T CB -0.470 68.398 68.868 0.000 0.000 0.874 109 T HN 0.205 nan 8.240 nan 0.000 0.466 110 G N 1.665 110.486 108.800 0.034 0.000 2.422 110 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.218 110 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.218 110 G C 1.635 176.625 174.900 0.150 0.000 1.140 110 G CA 0.993 46.139 45.100 0.077 0.000 0.775 110 G HN 0.732 nan 8.290 nan 0.000 0.545 111 V N -1.918 118.037 119.914 0.068 0.000 3.623 111 V HA 0.508 4.627 4.120 -0.001 0.000 0.271 111 V C 2.590 178.822 176.094 0.230 0.000 1.248 111 V CA 0.979 63.338 62.300 0.099 0.000 1.156 111 V CB -0.167 31.586 31.823 -0.117 0.000 0.870 111 V HN 0.319 nan 8.190 nan 0.000 0.453 112 A N 1.761 124.668 122.820 0.145 0.000 1.933 112 A HA 0.029 4.348 4.320 -0.001 0.000 0.218 112 A C 2.244 179.882 177.584 0.089 0.000 1.175 112 A CA 1.833 53.926 52.037 0.093 0.000 0.628 112 A CB -1.265 17.765 19.000 0.049 0.000 0.814 112 A HN 0.776 nan 8.150 nan 0.000 0.444 113 G N -2.287 106.563 108.800 0.082 0.000 2.776 113 G HA2 0.082 4.041 3.960 -0.001 0.000 0.209 113 G HA3 0.082 4.041 3.960 -0.001 0.000 0.209 113 G C 0.626 175.436 174.900 -0.150 0.000 1.145 113 G CA 0.176 45.239 45.100 -0.061 0.000 0.791 113 G HN 0.417 nan 8.290 nan 0.000 0.530 114 F N 1.378 121.317 119.950 -0.019 0.000 2.701 114 F HA 0.183 4.708 4.527 -0.003 0.000 0.295 114 F C 2.239 178.020 175.800 -0.033 0.000 1.165 114 F CA -0.055 57.928 58.000 -0.027 0.000 1.399 114 F CB -0.135 38.831 39.000 -0.057 0.000 0.996 114 F HN -0.040 nan 8.300 nan 0.000 0.513 115 T N -0.249 114.349 114.554 0.073 0.000 2.624 115 T HA -0.255 4.094 4.350 -0.001 0.000 0.268 115 T C 1.967 176.682 174.700 0.024 0.000 1.041 115 T CA 1.901 64.024 62.100 0.038 0.000 1.159 115 T CB -0.161 68.712 68.868 0.009 0.000 0.863 115 T HN 0.293 nan 8.240 nan 0.000 0.434 116 N N 0.890 119.594 118.700 0.006 0.000 2.142 116 N HA -0.017 4.722 4.740 -0.001 0.000 0.186 116 N C 2.236 177.752 175.510 0.009 0.000 1.023 116 N CA 0.918 53.966 53.050 -0.003 0.000 0.852 116 N CB -0.632 37.843 38.487 -0.019 0.000 0.998 116 N HN 0.249 nan 8.380 nan 0.000 0.424 117 S N 1.375 117.105 115.700 0.048 0.000 2.359 117 S HA -0.016 4.453 4.470 -0.001 0.000 0.224 117 S C 2.141 176.740 174.600 -0.002 0.000 1.035 117 S CA 0.749 58.986 58.200 0.061 0.000 1.018 117 S CB -0.314 63.011 63.200 0.208 0.000 0.876 117 S HN 0.231 nan 8.310 nan 0.000 0.448 118 L N 0.867 122.100 121.223 0.017 0.000 2.012 118 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 118 L C 2.716 179.574 176.870 -0.021 0.000 1.073 118 L CA 1.545 56.379 54.840 -0.011 0.000 0.748 118 L CB -0.478 41.593 42.059 0.020 0.000 0.891 118 L HN 0.279 nan 8.230 nan 0.000 0.431 119 R N 0.203 120.692 120.500 -0.017 0.000 2.083 119 R HA -0.201 4.138 4.340 -0.001 0.000 0.237 119 R C 2.356 178.618 176.300 -0.064 0.000 1.137 119 R CA 1.765 57.845 56.100 -0.033 0.000 0.951 119 R CB -0.193 30.090 30.300 -0.028 0.000 0.851 119 R HN 0.257 nan 8.270 nan 0.000 0.434 120 M N 0.404 119.964 119.600 -0.066 0.000 2.117 120 M HA -0.182 4.297 4.480 -0.001 0.000 0.262 120 M C 2.266 178.468 176.300 -0.164 0.000 1.065 120 M CA 1.584 56.822 55.300 -0.103 0.000 1.114 120 M CB -0.233 32.327 32.600 -0.067 0.000 1.361 120 M HN 0.211 nan 8.290 nan 0.000 0.408 121 L N -0.328 120.833 121.223 -0.104 0.000 2.042 121 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 121 L C 2.650 179.453 176.870 -0.111 0.000 1.076 121 L CA 1.554 56.361 54.840 -0.054 0.000 0.749 121 L CB -0.728 41.328 42.059 -0.004 0.000 0.893 121 L HN 0.406 nan 8.230 nan 0.000 0.432 122 Q N 0.035 119.790 119.800 -0.074 0.000 2.124 122 Q HA -0.246 4.093 4.340 -0.001 0.000 0.202 122 Q C 2.095 178.013 176.000 -0.137 0.000 0.977 122 Q CA 1.471 57.236 55.803 -0.062 0.000 0.850 122 Q CB 0.054 28.775 28.738 -0.028 0.000 0.901 122 Q HN 0.518 nan 8.270 nan 0.000 0.429 123 Q N 0.023 119.711 119.800 -0.186 0.000 2.488 123 Q HA -0.040 4.299 4.340 -0.001 0.000 0.211 123 Q C -0.286 175.479 176.000 -0.392 0.000 0.967 123 Q CA 0.522 56.192 55.803 -0.223 0.000 0.926 123 Q CB 0.269 28.899 28.738 -0.179 0.000 0.992 123 Q HN 0.232 nan 8.270 nan 0.000 0.506 124 K N 0.085 120.083 120.400 -0.670 0.000 3.129 124 K HA -0.208 4.112 4.320 -0.001 0.000 0.273 124 K C -0.667 175.131 176.600 -1.338 0.000 1.123 124 K CA 0.492 55.910 56.287 -1.450 0.000 0.800 124 K CB -1.264 30.711 32.500 -0.875 0.000 1.238 124 K HN 0.244 nan 8.250 nan 0.000 0.492 125 R N 0.336 120.379 120.500 -0.761 0.000 3.701 125 R HA 0.072 4.412 4.340 -0.001 0.000 0.210 125 R C 0.753 176.918 176.300 -0.226 0.000 1.598 125 R CA -0.204 55.650 56.100 -0.409 0.000 1.427 125 R CB -0.259 29.909 30.300 -0.219 0.000 1.339 125 R HN 0.293 nan 8.270 nan 0.000 0.720 126 W N 0.539 121.845 121.300 0.010 0.000 2.335 126 W HA -0.192 4.468 4.660 0.000 0.000 0.311 126 W C 1.308 177.844 176.519 0.028 0.000 1.213 126 W CA 0.435 57.796 57.345 0.026 0.000 1.274 126 W CB -0.005 29.477 29.460 0.036 0.000 1.148 126 W HN 0.378 nan 8.180 nan 0.000 0.498 127 D N 0.199 120.737 120.400 0.231 0.000 2.117 127 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 127 D C 1.804 178.155 176.300 0.086 0.000 0.987 127 D CA 1.546 55.628 54.000 0.137 0.000 0.829 127 D CB -0.517 40.340 40.800 0.095 0.000 0.961 127 D HN 0.259 nan 8.370 nan 0.000 0.460 128 E N 0.389 120.619 120.200 0.050 0.000 2.077 128 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 128 E C 2.108 178.727 176.600 0.032 0.000 0.989 128 E CA 0.985 57.397 56.400 0.020 0.000 0.800 128 E CB -0.089 29.602 29.700 -0.014 0.000 0.746 128 E HN 0.210 nan 8.360 nan 0.000 0.452 129 A N 1.579 124.429 122.820 0.050 0.000 1.883 129 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 129 A C 2.415 180.058 177.584 0.097 0.000 1.186 129 A CA 1.917 53.992 52.037 0.063 0.000 0.624 129 A CB -0.809 18.245 19.000 0.091 0.000 0.822 129 A HN 0.310 nan 8.150 nan 0.000 0.444 130 A N -0.681 122.220 122.820 0.134 0.000 1.902 130 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 130 A C 2.257 179.883 177.584 0.069 0.000 1.181 130 A CA 1.870 53.990 52.037 0.138 0.000 0.623 130 A CB -0.999 18.087 19.000 0.144 0.000 0.818 130 A HN 0.415 nan 8.150 nan 0.000 0.443 131 V N 1.137 121.073 119.914 0.036 0.000 2.295 131 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 131 V C 2.539 178.624 176.094 -0.014 0.000 1.049 131 V CA 2.208 64.500 62.300 -0.013 0.000 1.024 131 V CB -0.953 30.865 31.823 -0.008 0.000 0.648 131 V HN 0.752 nan 8.190 nan 0.000 0.447 132 N N 0.211 118.924 118.700 0.023 0.000 2.120 132 N HA -0.155 4.584 4.740 -0.001 0.000 0.188 132 N C 1.908 177.478 175.510 0.100 0.000 1.024 132 N CA 1.587 54.658 53.050 0.034 0.000 0.852 132 N CB -0.122 38.385 38.487 0.034 0.000 1.003 132 N HN 0.430 nan 8.380 nan 0.000 0.424 133 L N 0.800 122.136 121.223 0.188 0.000 2.127 133 L HA -0.140 4.199 4.340 -0.001 0.000 0.211 133 L C 2.475 179.568 176.870 0.373 0.000 1.089 133 L CA 1.269 56.359 54.840 0.417 0.000 0.757 133 L CB -0.377 41.948 42.059 0.442 0.000 0.899 133 L HN 0.192 nan 8.230 nan 0.000 0.434 134 A N -0.633 122.202 122.820 0.026 0.000 2.119 134 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 134 A C 1.328 178.757 177.584 -0.259 0.000 1.153 134 A CA 0.619 52.407 52.037 -0.414 0.000 0.692 134 A CB -0.230 18.237 19.000 -0.889 0.000 0.799 134 A HN 0.244 nan 8.150 nan 0.000 0.458 135 K N 1.850 122.212 120.400 -0.063 0.000 2.502 135 K HA 0.231 4.551 4.320 -0.001 0.000 0.244 135 K C -0.623 175.997 176.600 0.033 0.000 1.249 135 K CA 0.228 56.501 56.287 -0.024 0.000 1.193 135 K CB -0.176 32.301 32.500 -0.037 0.000 1.674 135 K HN 0.515 nan 8.250 nan 0.000 0.302 136 S N -1.260 114.519 115.700 0.131 0.000 2.547 136 S HA 0.268 4.737 4.470 -0.001 0.000 0.270 136 S C 0.503 175.252 174.600 0.249 0.000 1.150 136 S CA -1.172 57.140 58.200 0.186 0.000 0.850 136 S CB 1.897 65.350 63.200 0.422 0.000 1.118 136 S HN 0.470 nan 8.310 nan 0.000 0.461 137 R N -0.074 120.556 120.500 0.216 0.000 2.091 137 R HA -0.141 4.199 4.340 -0.001 0.000 0.238 137 R C 1.870 178.355 176.300 0.308 0.000 1.136 137 R CA 2.241 58.469 56.100 0.214 0.000 0.959 137 R CB -0.489 29.916 30.300 0.174 0.000 0.856 137 R HN 0.796 nan 8.270 nan 0.000 0.437 138 W N 0.646 122.086 121.300 0.233 0.000 2.315 138 W HA -0.326 4.334 4.660 -0.000 0.000 0.323 138 W C 1.926 178.578 176.519 0.222 0.000 1.233 138 W CA 2.011 59.505 57.345 0.248 0.000 1.267 138 W CB -1.135 28.541 29.460 0.359 0.000 1.160 138 W HN 0.212 nan 8.180 nan 0.000 0.474 139 Y N 1.603 121.864 120.300 -0.064 0.000 2.145 139 Y HA -0.274 4.275 4.550 -0.001 0.000 0.286 139 Y C 2.257 178.065 175.900 -0.154 0.000 1.145 139 Y CA 2.803 60.709 58.100 -0.322 0.000 1.148 139 Y CB -1.029 37.336 38.460 -0.159 0.000 0.981 139 Y HN 0.037 nan 8.280 nan 0.000 0.507 140 N N -0.521 118.236 118.700 0.094 0.000 2.166 140 N HA -0.186 4.554 4.740 -0.001 0.000 0.186 140 N C 1.677 177.148 175.510 -0.064 0.000 1.019 140 N CA 1.529 54.588 53.050 0.016 0.000 0.856 140 N CB -0.098 38.450 38.487 0.102 0.000 0.993 140 N HN 0.382 nan 8.380 nan 0.000 0.426 141 Q N -0.607 119.181 119.800 -0.020 0.000 2.163 141 Q HA 0.053 4.392 4.340 -0.001 0.000 0.198 141 Q C 0.472 176.431 176.000 -0.068 0.000 0.954 141 Q CA 1.061 56.855 55.803 -0.015 0.000 0.851 141 Q CB -0.032 28.739 28.738 0.055 0.000 0.928 141 Q HN 0.444 nan 8.270 nan 0.000 0.459 142 T N -1.665 112.809 114.554 -0.133 0.000 3.401 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.341 142 T C -2.262 172.214 174.700 -0.373 0.000 1.674 142 T CA -1.601 60.395 62.100 -0.175 0.000 1.600 142 T CB 1.388 70.225 68.868 -0.052 0.000 0.974 142 T HN -0.094 nan 8.240 nan 0.000 0.672 143 P HA -0.071 nan 4.420 nan 0.000 0.216 143 P C 1.140 178.158 177.300 -0.470 0.000 1.153 143 P CA 1.049 63.718 63.100 -0.718 0.000 0.848 143 P CB 0.237 31.541 31.700 -0.659 0.000 0.787 144 N N -0.226 118.306 118.700 -0.281 0.000 2.120 144 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 144 N C 2.019 177.434 175.510 -0.158 0.000 1.024 144 N CA 0.920 53.859 53.050 -0.186 0.000 0.852 144 N CB -0.848 37.561 38.487 -0.129 0.000 1.003 144 N HN 0.110 nan 8.380 nan 0.000 0.424 145 R N 0.793 121.213 120.500 -0.132 0.000 2.066 145 R HA 0.033 4.372 4.340 -0.001 0.000 0.232 145 R C 1.866 178.132 176.300 -0.056 0.000 1.131 145 R CA 1.271 57.347 56.100 -0.040 0.000 0.955 145 R CB -0.309 30.022 30.300 0.053 0.000 0.851 145 R HN 0.193 nan 8.270 nan 0.000 0.432 146 A N 1.455 124.086 122.820 -0.314 0.000 1.908 146 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 146 A C 2.092 179.554 177.584 -0.203 0.000 1.181 146 A CA 1.629 53.282 52.037 -0.639 0.000 0.627 146 A CB -0.365 17.832 19.000 -1.337 0.000 0.818 146 A HN 0.333 nan 8.150 nan 0.000 0.445 147 K N -0.696 119.627 120.400 -0.128 0.000 2.063 147 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 147 K C 2.369 178.976 176.600 0.012 0.000 1.048 147 K CA 1.640 57.935 56.287 0.013 0.000 0.928 147 K CB -0.203 32.285 32.500 -0.019 0.000 0.713 147 K HN 0.411 nan 8.250 nan 0.000 0.442 148 R N 0.309 120.780 120.500 -0.048 0.000 2.073 148 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 148 R C 2.333 178.697 176.300 0.106 0.000 1.134 148 R CA 1.391 57.431 56.100 -0.100 0.000 0.952 148 R CB -0.473 29.612 30.300 -0.357 0.000 0.850 148 R HN 0.030 nan 8.270 nan 0.000 0.433 149 V N 1.420 121.470 119.914 0.226 0.000 2.295 149 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 149 V C 2.288 178.554 176.094 0.287 0.000 1.049 149 V CA 1.726 64.208 62.300 0.303 0.000 1.024 149 V CB -0.386 31.754 31.823 0.527 0.000 0.648 149 V HN 0.271 nan 8.190 nan 0.000 0.447 150 I N -0.106 120.684 120.570 0.367 0.000 2.179 150 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 150 I C 2.572 178.831 176.117 0.237 0.000 1.088 150 I CA 1.873 63.408 61.300 0.391 0.000 1.357 150 I CB -0.654 37.524 38.000 0.295 0.000 1.051 150 I HN 0.300 nan 8.210 nan 0.000 0.409 151 T N 0.147 114.780 114.554 0.131 0.000 2.759 151 T HA -0.190 4.160 4.350 -0.001 0.000 0.269 151 T C 1.868 176.569 174.700 0.002 0.000 1.042 151 T CA 2.094 64.230 62.100 0.060 0.000 1.140 151 T CB -0.385 68.499 68.868 0.026 0.000 0.864 151 T HN 0.411 nan 8.240 nan 0.000 0.455 152 T N 1.588 116.129 114.554 -0.022 0.000 2.708 152 T HA -0.046 4.303 4.350 -0.001 0.000 0.266 152 T C 1.578 176.104 174.700 -0.291 0.000 1.037 152 T CA 1.039 63.017 62.100 -0.204 0.000 1.146 152 T CB -0.500 68.216 68.868 -0.254 0.000 0.865 152 T HN 0.267 nan 8.240 nan 0.000 0.435 153 F N 1.272 121.156 119.950 -0.111 0.000 2.186 153 F HA 0.079 4.606 4.527 -0.001 0.000 0.299 153 F C 2.590 178.243 175.800 -0.245 0.000 1.090 153 F CA 0.640 58.549 58.000 -0.151 0.000 1.307 153 F CB -0.425 38.604 39.000 0.049 0.000 1.019 153 F HN -0.018 nan 8.300 nan 0.000 0.489 154 R N -0.089 120.467 120.500 0.093 0.000 2.081 154 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 154 R C 2.061 178.260 176.300 -0.169 0.000 1.131 154 R CA 2.082 58.216 56.100 0.055 0.000 0.960 154 R CB -0.351 30.011 30.300 0.104 0.000 0.856 154 R HN 0.419 nan 8.270 nan 0.000 0.436 155 T N -4.732 109.691 114.554 -0.219 0.000 3.015 155 T HA 0.201 4.550 4.350 -0.001 0.000 0.250 155 T C 1.286 175.776 174.700 -0.350 0.000 1.057 155 T CA 0.500 62.462 62.100 -0.231 0.000 1.066 155 T CB 0.672 69.464 68.868 -0.127 0.000 0.959 155 T HN 0.372 nan 8.240 nan 0.000 0.488 156 G N 1.977 110.501 108.800 -0.459 0.000 2.179 156 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.257 156 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.257 156 G C 0.248 174.897 174.900 -0.417 0.000 1.010 156 G CA 0.887 45.696 45.100 -0.484 0.000 0.736 156 G HN 1.247 nan 8.290 nan 0.000 0.513 157 T N -4.514 109.821 114.554 -0.364 0.000 2.910 157 T HA 0.589 4.938 4.350 -0.001 0.000 0.287 157 T C 0.431 174.939 174.700 -0.320 0.000 1.050 157 T CA -0.546 61.381 62.100 -0.289 0.000 1.011 157 T CB 1.429 70.235 68.868 -0.104 0.000 1.195 157 T HN 0.293 nan 8.240 nan 0.000 0.540 158 W N 0.217 121.517 121.300 -0.001 0.000 3.325 158 W HA 0.257 4.916 4.660 -0.001 0.000 0.370 158 W C 0.834 177.410 176.519 0.095 0.000 1.169 158 W CA -0.599 56.782 57.345 0.060 0.000 1.874 158 W CB 0.096 29.574 29.460 0.030 0.000 1.076 158 W HN 0.746 nan 8.180 nan 0.000 0.684 159 D N 0.876 121.397 120.400 0.202 0.000 2.158 159 D HA -0.218 4.421 4.640 -0.001 0.000 0.197 159 D C 2.236 178.598 176.300 0.103 0.000 0.995 159 D CA 1.733 55.809 54.000 0.126 0.000 0.846 159 D CB -0.450 40.383 40.800 0.054 0.000 0.941 159 D HN 0.172 nan 8.370 nan 0.000 0.456 160 A N -0.844 122.032 122.820 0.093 0.000 2.168 160 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 160 A C 1.193 178.638 177.584 -0.231 0.000 1.152 160 A CA 0.724 52.714 52.037 -0.079 0.000 0.716 160 A CB -0.479 18.432 19.000 -0.149 0.000 0.794 160 A HN 0.294 nan 8.150 nan 0.000 0.465 161 Y N -0.509 119.865 120.300 0.123 0.000 2.467 161 Y HA 0.206 4.755 4.550 -0.001 0.000 0.250 161 Y C 0.558 176.485 175.900 0.045 0.000 1.155 161 Y CA -0.378 57.777 58.100 0.091 0.000 1.249 161 Y CB 0.518 39.056 38.460 0.131 0.000 1.146 161 Y HN -0.073 nan 8.280 nan 0.000 0.524 162 K N 1.733 122.227 120.400 0.156 0.000 2.326 162 K HA 0.029 4.348 4.320 -0.001 0.000 0.275 162 K C 0.709 177.335 176.600 0.043 0.000 1.018 162 K CA 0.601 56.941 56.287 0.089 0.000 0.962 162 K CB 0.429 32.980 32.500 0.085 0.000 0.953 162 K HN 0.571 nan 8.250 nan 0.000 0.475 163 N N -0.774 117.943 118.700 0.029 0.000 2.815 163 N HA -0.255 4.484 4.740 -0.001 0.000 0.247 163 N C -0.673 174.842 175.510 0.008 0.000 1.030 163 N CA 1.096 54.154 53.050 0.012 0.000 0.881 163 N CB -1.435 37.055 38.487 0.005 0.000 1.134 163 N HN 0.316 nan 8.380 nan 0.000 0.582 164 L N 0.000 121.236 121.223 0.021 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.021 0.000 0.813 164 L CB 0.000 42.083 42.059 0.040 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502