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 144l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM IQQKRWDELA VNMAKSRWYN QTPNRAKRVI DATA SEQUENCE TTWRTGTWDA 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 0.000 175.740 176.300 -0.934 0.000 1.140 1 M CA 0.000 54.798 55.300 -0.836 0.000 0.988 1 M CB 0.000 31.808 32.600 -1.321 0.000 1.302 2 N N 2.663 120.882 118.700 -0.801 0.000 2.927 2 N HA 0.462 5.202 4.740 0.000 0.000 0.248 2 N C -0.130 175.177 175.510 -0.337 0.000 1.443 2 N CA -0.754 52.025 53.050 -0.451 0.000 0.870 2 N CB 0.390 38.796 38.487 -0.135 0.000 1.444 2 N HN 0.577 nan 8.380 nan 0.000 0.519 3 I N -0.160 120.319 120.570 -0.153 0.000 2.248 3 I HA -0.076 4.094 4.170 0.000 0.000 0.248 3 I C 1.126 177.059 176.117 -0.307 0.000 1.107 3 I CA 1.523 62.688 61.300 -0.225 0.000 1.373 3 I CB -0.449 37.394 38.000 -0.263 0.000 1.055 3 I HN 0.607 nan 8.210 nan 0.000 0.418 4 F N 1.016 120.874 119.950 -0.154 0.000 2.075 4 F HA -0.193 4.334 4.527 0.000 0.000 0.297 4 F C 2.534 178.360 175.800 0.044 0.000 1.113 4 F CA 2.059 60.013 58.000 -0.077 0.000 1.218 4 F CB -0.862 38.070 39.000 -0.115 0.000 0.984 4 F HN 0.098 nan 8.300 nan 0.000 0.472 5 E N -0.191 120.063 120.200 0.090 0.000 2.085 5 E HA -0.276 4.074 4.350 0.000 0.000 0.194 5 E C 2.217 178.761 176.600 -0.094 0.000 0.994 5 E CA 1.389 57.778 56.400 -0.018 0.000 0.801 5 E CB -0.304 29.316 29.700 -0.133 0.000 0.743 5 E HN 0.412 nan 8.360 nan 0.000 0.453 6 M N 0.710 120.169 119.600 -0.235 0.000 2.065 6 M HA -0.218 4.262 4.480 0.000 0.000 0.259 6 M C 2.227 178.437 176.300 -0.150 0.000 1.071 6 M CA 1.640 56.725 55.300 -0.358 0.000 1.109 6 M CB -0.125 32.215 32.600 -0.432 0.000 1.313 6 M HN 0.143 nan 8.290 nan 0.000 0.408 7 L N -0.265 120.893 121.223 -0.108 0.000 2.191 7 L HA -0.215 4.125 4.340 0.000 0.000 0.212 7 L C 2.581 179.414 176.870 -0.062 0.000 1.103 7 L CA 1.107 55.893 54.840 -0.089 0.000 0.769 7 L CB -0.580 41.348 42.059 -0.217 0.000 0.908 7 L HN 0.366 nan 8.230 nan 0.000 0.438 8 R N 0.728 121.216 120.500 -0.020 0.000 2.115 8 R HA -0.119 4.222 4.340 0.000 0.000 0.230 8 R C 1.989 178.260 176.300 -0.048 0.000 1.111 8 R CA 1.452 57.478 56.100 -0.124 0.000 0.976 8 R CB -0.393 29.876 30.300 -0.051 0.000 0.870 8 R HN 0.279 nan 8.270 nan 0.000 0.445 9 I N 0.354 120.936 120.570 0.021 0.000 2.202 9 I HA -0.217 3.953 4.170 0.000 0.000 0.242 9 I C 1.348 177.524 176.117 0.097 0.000 1.091 9 I CA 1.472 62.819 61.300 0.079 0.000 1.368 9 I CB -0.240 37.867 38.000 0.179 0.000 1.058 9 I HN 0.179 nan 8.210 nan 0.000 0.410 10 D N 0.304 120.784 120.400 0.133 0.000 2.224 10 D HA -0.109 4.531 4.640 0.000 0.000 0.205 10 D C 1.993 178.356 176.300 0.106 0.000 0.965 10 D CA 0.967 55.056 54.000 0.148 0.000 0.852 10 D CB 0.019 40.942 40.800 0.206 0.000 0.947 10 D HN 0.349 nan 8.370 nan 0.000 0.494 11 E N -0.053 120.186 120.200 0.065 0.000 2.389 11 E HA 0.237 4.587 4.350 0.000 0.000 0.199 11 E C 1.327 177.946 176.600 0.031 0.000 0.978 11 E CA 0.387 56.839 56.400 0.086 0.000 0.912 11 E CB 0.920 30.694 29.700 0.123 0.000 0.907 11 E HN 0.165 nan 8.360 nan 0.000 0.494 12 G N 1.720 110.505 108.800 -0.025 0.000 2.782 12 G HA2 -0.200 3.760 3.960 0.000 0.000 0.228 12 G HA3 -0.200 3.760 3.960 0.000 0.000 0.228 12 G C -1.015 173.833 174.900 -0.087 0.000 1.372 12 G CA -0.161 44.904 45.100 -0.058 0.000 0.862 12 G HN 0.166 nan 8.290 nan 0.000 0.547 13 L N -0.208 120.958 121.223 -0.095 0.000 2.439 13 L HA 0.905 5.245 4.340 0.000 0.000 0.270 13 L C -0.196 176.624 176.870 -0.084 0.000 0.972 13 L CA -0.760 54.032 54.840 -0.081 0.000 0.836 13 L CB 1.780 43.793 42.059 -0.077 0.000 1.255 13 L HN 0.841 nan 8.230 nan 0.000 0.404 14 R N 5.078 125.549 120.500 -0.049 0.000 2.533 14 R HA 0.482 4.822 4.340 0.000 0.000 0.288 14 R C 0.041 176.374 176.300 0.054 0.000 1.039 14 R CA -0.681 55.382 56.100 -0.062 0.000 0.909 14 R CB 1.875 32.012 30.300 -0.273 0.000 1.195 14 R HN 0.731 nan 8.270 nan 0.000 0.438 15 L N 1.453 122.701 121.223 0.041 0.000 2.591 15 L HA 0.186 4.526 4.340 0.000 0.000 0.228 15 L C 0.225 177.147 176.870 0.087 0.000 1.133 15 L CA 0.751 55.628 54.840 0.062 0.000 0.880 15 L CB -0.208 41.871 42.059 0.034 0.000 1.033 15 L HN 0.305 nan 8.230 nan 0.000 0.450 16 K N 0.028 120.500 120.400 0.120 0.000 2.318 16 K HA 0.507 4.827 4.320 0.000 0.000 0.249 16 K C -0.356 176.388 176.600 0.240 0.000 0.942 16 K CA -0.669 55.701 56.287 0.139 0.000 0.808 16 K CB 2.537 35.101 32.500 0.107 0.000 1.189 16 K HN -0.149 nan 8.250 nan 0.000 0.428 17 I N 3.673 124.358 120.570 0.192 0.000 2.815 17 I HA -0.056 4.114 4.170 0.000 0.000 0.291 17 I C -0.287 176.024 176.117 0.322 0.000 1.209 17 I CA 0.642 62.070 61.300 0.213 0.000 1.431 17 I CB 0.011 38.089 38.000 0.130 0.000 1.351 17 I HN 0.574 nan 8.210 nan 0.000 0.585 18 Y N 3.664 124.077 120.300 0.188 0.000 2.670 18 Y HA 0.566 5.116 4.550 -0.000 0.000 0.334 18 Y C -1.373 174.586 175.900 0.097 0.000 1.185 18 Y CA -1.639 56.545 58.100 0.140 0.000 1.053 18 Y CB 0.807 39.313 38.460 0.078 0.000 1.298 18 Y HN 0.256 nan 8.280 nan 0.000 0.459 19 K N 2.552 122.971 120.400 0.032 0.000 2.201 19 K HA 0.191 4.511 4.320 0.000 0.000 0.278 19 K C -0.620 175.952 176.600 -0.047 0.000 1.027 19 K CA -0.669 55.513 56.287 -0.175 0.000 0.909 19 K CB 0.916 33.291 32.500 -0.209 0.000 1.062 19 K HN 0.842 nan 8.250 nan 0.000 0.465 20 D N 0.887 121.190 120.400 -0.161 0.000 2.376 20 D HA -0.069 4.571 4.640 0.000 0.000 0.268 20 D C 1.093 177.373 176.300 -0.034 0.000 1.252 20 D CA -0.091 53.900 54.000 -0.015 0.000 1.041 20 D CB 0.020 40.819 40.800 -0.001 0.000 1.109 20 D HN 0.550 nan 8.370 nan 0.000 0.552 21 T N -3.148 111.403 114.554 -0.005 0.000 3.007 21 T HA -0.080 4.270 4.350 0.000 0.000 0.270 21 T C 1.053 175.683 174.700 -0.117 0.000 1.107 21 T CA 0.834 62.916 62.100 -0.031 0.000 1.118 21 T CB -0.205 68.671 68.868 0.014 0.000 0.889 21 T HN 0.441 nan 8.240 nan 0.000 0.506 22 E N 0.686 120.743 120.200 -0.238 0.000 2.481 22 E HA 0.271 4.621 4.350 0.000 0.000 0.198 22 E C 1.468 177.664 176.600 -0.673 0.000 1.027 22 E CA 0.421 56.551 56.400 -0.449 0.000 0.900 22 E CB 0.426 29.782 29.700 -0.573 0.000 0.993 22 E HN 0.706 nan 8.360 nan 0.000 0.482 23 G N 1.426 109.931 108.800 -0.491 0.000 2.141 23 G HA2 -0.249 3.711 3.960 0.000 0.000 0.231 23 G HA3 -0.249 3.711 3.960 0.000 0.000 0.231 23 G C -0.276 174.354 174.900 -0.451 0.000 0.984 23 G CA -0.145 44.706 45.100 -0.414 0.000 0.660 23 G HN 0.123 nan 8.290 nan 0.000 0.525 24 Y N -0.105 120.050 120.300 -0.241 0.000 2.299 24 Y HA 0.609 5.159 4.550 -0.000 0.000 0.326 24 Y C 0.843 176.524 175.900 -0.366 0.000 1.164 24 Y CA -1.993 55.942 58.100 -0.276 0.000 1.234 24 Y CB 0.323 38.697 38.460 -0.143 0.000 1.219 24 Y HN 0.170 nan 8.280 nan 0.000 0.497 25 Y N 1.484 121.824 120.300 0.067 0.000 2.650 25 Y HA 0.241 4.791 4.550 -0.000 0.000 0.331 25 Y C 0.690 176.501 175.900 -0.149 0.000 1.165 25 Y CA 0.427 58.487 58.100 -0.066 0.000 1.473 25 Y CB 0.082 38.525 38.460 -0.028 0.000 1.224 25 Y HN 0.519 nan 8.280 nan 0.000 0.533 26 T N 4.652 119.084 114.554 -0.202 0.000 2.864 26 T HA 0.711 5.061 4.350 0.000 0.000 0.299 26 T C -1.169 173.342 174.700 -0.316 0.000 1.166 26 T CA -0.708 61.185 62.100 -0.346 0.000 1.007 26 T CB 1.973 70.412 68.868 -0.716 0.000 1.219 26 T HN 0.530 nan 8.240 nan 0.000 0.506 27 I N -0.523 120.059 120.570 0.020 0.000 3.181 27 I HA 0.555 4.725 4.170 0.000 0.000 0.311 27 I C 0.743 177.064 176.117 0.340 0.000 1.287 27 I CA 0.216 61.676 61.300 0.266 0.000 0.958 27 I CB 1.659 39.778 38.000 0.198 0.000 1.294 27 I HN 0.878 nan 8.210 nan 0.000 0.467 28 G N 3.835 112.806 108.800 0.285 0.000 2.596 28 G HA2 -0.303 3.657 3.960 0.000 0.000 0.304 28 G HA3 -0.303 3.657 3.960 0.000 0.000 0.304 28 G C -0.066 174.928 174.900 0.158 0.000 1.189 28 G CA 0.548 45.755 45.100 0.178 0.000 0.986 28 G HN 0.678 nan 8.290 nan 0.000 0.548 29 I N 2.580 123.217 120.570 0.111 0.000 2.417 29 I HA 0.490 4.660 4.170 0.000 0.000 0.283 29 I C 1.329 177.584 176.117 0.231 0.000 1.121 29 I CA 0.744 62.039 61.300 -0.007 0.000 1.211 29 I CB 0.391 38.102 38.000 -0.482 0.000 1.492 29 I HN 1.725 nan 8.210 nan 0.000 0.522 30 G N 2.745 111.735 108.800 0.317 0.000 2.179 30 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 30 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 30 G C 0.166 175.220 174.900 0.257 0.000 1.010 30 G CA 0.039 45.362 45.100 0.370 0.000 0.736 30 G HN 0.726 nan 8.290 nan 0.000 0.513 31 H N -0.267 118.899 119.070 0.160 0.000 2.911 31 H HA 0.519 5.075 4.556 -0.000 0.000 0.273 31 H C 0.684 176.015 175.328 0.004 0.000 1.157 31 H CA -0.799 55.289 56.048 0.066 0.000 1.402 31 H CB 0.364 30.191 29.762 0.109 0.000 1.463 31 H HN 0.372 nan 8.280 nan 0.000 0.475 32 L N 5.648 126.627 121.223 -0.407 0.000 2.462 32 L HA 0.051 4.391 4.340 0.000 0.000 0.272 32 L C -0.134 176.545 176.870 -0.319 0.000 1.166 32 L CA 0.508 55.175 54.840 -0.289 0.000 0.880 32 L CB 0.221 42.138 42.059 -0.238 0.000 1.142 32 L HN 0.856 nan 8.230 nan 0.000 0.473 33 L N 3.073 124.232 121.223 -0.107 0.000 2.189 33 L HA 0.229 4.569 4.340 0.000 0.000 0.199 33 L C 0.858 177.705 176.870 -0.038 0.000 1.074 33 L CA 0.816 55.642 54.840 -0.023 0.000 0.783 33 L CB -0.105 41.994 42.059 0.066 0.000 0.955 33 L HN 0.794 nan 8.230 nan 0.000 0.460 34 T N -1.921 112.624 114.554 -0.016 0.000 2.886 34 T HA 0.216 4.566 4.350 0.000 0.000 0.330 34 T C -0.274 174.370 174.700 -0.093 0.000 1.488 34 T CA -0.642 61.433 62.100 -0.041 0.000 1.054 34 T CB 1.669 70.550 68.868 0.022 0.000 1.348 34 T HN -0.025 nan 8.240 nan 0.000 0.489 35 K N 1.115 121.381 120.400 -0.224 0.000 2.393 35 K HA 0.179 4.499 4.320 0.000 0.000 0.193 35 K C 0.889 177.445 176.600 -0.073 0.000 1.026 35 K CA -0.025 55.996 56.287 -0.443 0.000 1.064 35 K CB 0.324 32.474 32.500 -0.583 0.000 0.833 35 K HN 0.519 nan 8.250 nan 0.000 0.521 36 S N 1.521 117.236 115.700 0.025 0.000 2.565 36 S HA 0.142 4.612 4.470 0.000 0.000 0.276 36 S C -1.769 172.967 174.600 0.227 0.000 1.326 36 S CA -1.401 56.857 58.200 0.097 0.000 1.045 36 S CB 0.915 64.146 63.200 0.052 0.000 0.918 36 S HN -0.099 nan 8.310 nan 0.000 0.505 37 P HA 0.019 nan 4.420 nan 0.000 0.226 37 P C 0.384 177.862 177.300 0.296 0.000 1.153 37 P CA 0.507 63.745 63.100 0.231 0.000 0.777 37 P CB -0.175 31.604 31.700 0.131 0.000 0.794 38 S N -0.076 115.727 115.700 0.173 0.000 2.489 38 S HA 0.178 4.648 4.470 0.000 0.000 0.277 38 S C 0.949 175.448 174.600 -0.169 0.000 1.230 38 S CA -0.738 57.486 58.200 0.039 0.000 1.053 38 S CB 0.356 63.558 63.200 0.003 0.000 0.955 38 S HN -0.101 nan 8.310 nan 0.000 0.488 39 L N 5.336 126.394 121.223 -0.275 0.000 2.217 39 L HA 0.078 4.418 4.340 0.000 0.000 0.211 39 L C 1.876 178.557 176.870 -0.315 0.000 1.107 39 L CA 1.570 56.083 54.840 -0.545 0.000 0.783 39 L CB -0.490 41.362 42.059 -0.345 0.000 0.919 39 L HN 0.753 nan 8.230 nan 0.000 0.442 40 N N -0.056 118.541 118.700 -0.172 0.000 2.250 40 N HA -0.057 4.683 4.740 0.000 0.000 0.181 40 N C 1.824 177.275 175.510 -0.098 0.000 1.017 40 N CA 1.177 54.161 53.050 -0.110 0.000 0.866 40 N CB -0.162 38.287 38.487 -0.064 0.000 0.985 40 N HN 0.464 nan 8.380 nan 0.000 0.429 41 A N 1.435 124.199 122.820 -0.093 0.000 1.972 41 A HA 0.029 4.349 4.320 0.000 0.000 0.219 41 A C 2.388 179.924 177.584 -0.080 0.000 1.169 41 A CA 1.698 53.697 52.037 -0.063 0.000 0.635 41 A CB -0.508 18.470 19.000 -0.036 0.000 0.810 41 A HN 0.329 nan 8.150 nan 0.000 0.446 42 A N -0.383 122.340 122.820 -0.162 0.000 1.897 42 A HA -0.077 4.243 4.320 0.000 0.000 0.215 42 A C 2.083 179.603 177.584 -0.107 0.000 1.181 42 A CA 1.802 53.742 52.037 -0.163 0.000 0.620 42 A CB -0.365 18.402 19.000 -0.387 0.000 0.821 42 A HN 0.460 nan 8.150 nan 0.000 0.443 43 K N -0.328 119.996 120.400 -0.127 0.000 2.147 43 K HA -0.093 4.227 4.320 0.000 0.000 0.205 43 K C 2.392 178.969 176.600 -0.039 0.000 1.049 43 K CA 1.321 57.566 56.287 -0.071 0.000 0.936 43 K CB -0.150 32.307 32.500 -0.072 0.000 0.722 43 K HN 0.454 nan 8.250 nan 0.000 0.446 44 S N 0.400 116.075 115.700 -0.042 0.000 2.371 44 S HA -0.113 4.357 4.470 0.000 0.000 0.224 44 S C 1.720 176.314 174.600 -0.009 0.000 1.029 44 S CA 1.010 59.196 58.200 -0.023 0.000 0.978 44 S CB -0.095 63.090 63.200 -0.024 0.000 0.833 44 S HN 0.202 nan 8.310 nan 0.000 0.466 45 E N 0.970 121.166 120.200 -0.007 0.000 2.072 45 E HA -0.084 4.266 4.350 0.000 0.000 0.191 45 E C 2.054 178.674 176.600 0.033 0.000 0.985 45 E CA 0.773 57.182 56.400 0.014 0.000 0.801 45 E CB -0.596 29.115 29.700 0.018 0.000 0.750 45 E HN 0.479 nan 8.360 nan 0.000 0.452 46 L N 1.726 122.965 121.223 0.028 0.000 2.083 46 L HA -0.153 4.187 4.340 0.000 0.000 0.209 46 L C 1.402 178.284 176.870 0.020 0.000 1.083 46 L CA 1.858 56.720 54.840 0.037 0.000 0.752 46 L CB -0.391 41.687 42.059 0.031 0.000 0.899 46 L HN -0.093 nan 8.230 nan 0.000 0.433 47 D N -0.462 119.944 120.400 0.009 0.000 2.144 47 D HA -0.196 4.444 4.640 0.000 0.000 0.200 47 D C 2.096 178.400 176.300 0.007 0.000 0.978 47 D CA 1.229 55.232 54.000 0.005 0.000 0.833 47 D CB -0.039 40.761 40.800 0.000 0.000 0.961 47 D HN 0.393 nan 8.370 nan 0.000 0.470 48 K N 0.854 121.260 120.400 0.009 0.000 2.057 48 K HA -0.081 4.239 4.320 0.000 0.000 0.207 48 K C 1.987 178.596 176.600 0.015 0.000 1.049 48 K CA 1.342 57.636 56.287 0.011 0.000 0.931 48 K CB -0.048 32.460 32.500 0.013 0.000 0.714 48 K HN 0.019 nan 8.250 nan 0.000 0.440 49 A N 0.963 123.796 122.820 0.022 0.000 1.902 49 A HA -0.102 4.218 4.320 0.000 0.000 0.217 49 A C 1.954 179.533 177.584 -0.008 0.000 1.181 49 A CA 1.352 53.398 52.037 0.015 0.000 0.623 49 A CB -0.382 18.635 19.000 0.029 0.000 0.818 49 A HN 0.322 nan 8.150 nan 0.000 0.443 50 I N -1.312 119.254 120.570 -0.006 0.000 3.030 50 I HA 0.106 4.276 4.170 0.000 0.000 0.270 50 I C 1.792 177.908 176.117 -0.002 0.000 1.211 50 I CA 1.209 62.505 61.300 -0.007 0.000 1.479 50 I CB -1.533 36.466 38.000 -0.002 0.000 1.105 50 I HN 0.529 nan 8.210 nan 0.000 0.447 51 G N 2.865 111.666 108.800 0.001 0.000 2.160 51 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 51 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 51 G C 0.379 175.280 174.900 0.002 0.000 1.022 51 G CA 0.559 45.660 45.100 0.002 0.000 0.741 51 G HN 0.624 nan 8.290 nan 0.000 0.508 52 R N -1.973 118.528 120.500 0.002 0.000 2.728 52 R HA 0.456 4.796 4.340 0.000 0.000 0.274 52 R C -1.218 175.083 176.300 0.002 0.000 1.030 52 R CA -0.826 55.275 56.100 0.002 0.000 0.876 52 R CB 0.145 30.447 30.300 0.002 0.000 1.259 52 R HN 0.035 nan 8.270 nan 0.000 0.468 53 N N 0.582 119.283 118.700 0.002 0.000 2.415 53 N HA 0.052 4.792 4.740 0.000 0.000 0.250 53 N C 0.724 176.235 175.510 0.003 0.000 1.127 53 N CA 0.271 53.321 53.050 0.001 0.000 0.945 53 N CB 1.314 39.801 38.487 -0.000 0.000 1.196 53 N HN 0.658 nan 8.380 nan 0.000 0.499 54 T N 0.208 114.765 114.554 0.004 0.000 3.009 54 T HA 0.045 4.395 4.350 0.000 0.000 0.258 54 T C 0.857 175.562 174.700 0.008 0.000 1.063 54 T CA 0.148 62.253 62.100 0.008 0.000 1.139 54 T CB -0.040 68.835 68.868 0.013 0.000 0.890 54 T HN 0.510 nan 8.240 nan 0.000 0.471 55 N N 0.732 119.434 118.700 0.004 0.000 2.815 55 N HA -0.127 4.613 4.740 0.000 0.000 0.249 55 N C 0.861 176.376 175.510 0.008 0.000 1.114 55 N CA 1.437 54.489 53.050 0.003 0.000 0.717 55 N CB -1.634 36.856 38.487 0.005 0.000 1.074 55 N HN 1.161 nan 8.380 nan 0.000 0.555 56 G N -2.411 106.395 108.800 0.009 0.000 2.155 56 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 56 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 56 G C -0.106 174.818 174.900 0.041 0.000 0.983 56 G CA 0.566 45.678 45.100 0.020 0.000 0.676 56 G HN 0.916 nan 8.290 nan 0.000 0.528 57 V N 1.190 121.124 119.914 0.034 0.000 2.709 57 V HA 0.791 4.911 4.120 0.000 0.000 0.308 57 V C 0.363 176.477 176.094 0.034 0.000 1.062 57 V CA -0.410 61.914 62.300 0.039 0.000 0.901 57 V CB 1.963 33.805 31.823 0.032 0.000 1.003 57 V HN 0.758 nan 8.190 nan 0.000 0.425 58 I N 0.857 121.450 120.570 0.039 0.000 3.145 58 I HA 0.922 5.093 4.170 0.000 0.000 0.313 58 I C 0.186 176.320 176.117 0.028 0.000 1.122 58 I CA -0.613 60.706 61.300 0.032 0.000 0.987 58 I CB 2.545 40.567 38.000 0.035 0.000 1.236 58 I HN 0.659 nan 8.210 nan 0.000 0.453 59 T N -1.323 113.244 114.554 0.022 0.000 2.897 59 T HA 0.347 4.697 4.350 0.000 0.000 0.278 59 T C 0.786 175.499 174.700 0.022 0.000 0.981 59 T CA -0.596 61.515 62.100 0.019 0.000 0.973 59 T CB 1.658 70.534 68.868 0.014 0.000 1.092 59 T HN 0.812 nan 8.240 nan 0.000 0.543 60 K N 0.231 120.641 120.400 0.017 0.000 2.063 60 K HA -0.164 4.156 4.320 0.000 0.000 0.208 60 K C 1.613 178.229 176.600 0.026 0.000 1.048 60 K CA 2.072 58.370 56.287 0.019 0.000 0.928 60 K CB -0.440 32.067 32.500 0.011 0.000 0.713 60 K HN 0.656 nan 8.250 nan 0.000 0.442 61 D N 0.316 120.729 120.400 0.020 0.000 2.178 61 D HA -0.158 4.482 4.640 0.000 0.000 0.201 61 D C 1.675 177.992 176.300 0.028 0.000 0.980 61 D CA 1.096 55.108 54.000 0.021 0.000 0.842 61 D CB 0.008 40.815 40.800 0.011 0.000 0.948 61 D HN 0.410 nan 8.370 nan 0.000 0.472 62 E N 0.800 121.015 120.200 0.025 0.000 2.107 62 E HA -0.066 4.284 4.350 0.000 0.000 0.191 62 E C 2.195 178.815 176.600 0.035 0.000 0.982 62 E CA 0.692 57.106 56.400 0.022 0.000 0.809 62 E CB 0.033 29.742 29.700 0.016 0.000 0.756 62 E HN 0.172 nan 8.360 nan 0.000 0.459 63 A N 1.119 123.968 122.820 0.048 0.000 1.930 63 A HA -0.224 4.096 4.320 0.000 0.000 0.217 63 A C 1.890 179.553 177.584 0.131 0.000 1.175 63 A CA 1.405 53.485 52.037 0.072 0.000 0.627 63 A CB -0.334 18.702 19.000 0.059 0.000 0.815 63 A HN 0.142 nan 8.150 nan 0.000 0.443 64 E N -0.560 119.717 120.200 0.128 0.000 2.106 64 E HA -0.174 4.176 4.350 0.000 0.000 0.192 64 E C 2.065 178.778 176.600 0.189 0.000 0.984 64 E CA 1.249 57.772 56.400 0.205 0.000 0.806 64 E CB -0.070 29.708 29.700 0.128 0.000 0.750 64 E HN 0.650 nan 8.360 nan 0.000 0.458 65 K N 0.823 121.284 120.400 0.102 0.000 2.026 65 K HA -0.148 4.172 4.320 0.000 0.000 0.208 65 K C 2.051 178.706 176.600 0.093 0.000 1.048 65 K CA 0.962 57.292 56.287 0.073 0.000 0.929 65 K CB -0.041 32.477 32.500 0.031 0.000 0.713 65 K HN 0.090 nan 8.250 nan 0.000 0.439 66 L N 0.298 121.564 121.223 0.073 0.000 2.083 66 L HA -0.177 4.163 4.340 0.000 0.000 0.209 66 L C 2.431 179.436 176.870 0.224 0.000 1.083 66 L CA 0.892 55.741 54.840 0.015 0.000 0.752 66 L CB -0.490 41.455 42.059 -0.190 0.000 0.899 66 L HN 0.220 nan 8.230 nan 0.000 0.433 67 F N 1.503 121.537 119.950 0.140 0.000 2.102 67 F HA -0.215 4.312 4.527 0.000 0.000 0.298 67 F C 2.407 178.390 175.800 0.306 0.000 1.105 67 F CA 1.503 59.659 58.000 0.260 0.000 1.239 67 F CB -0.541 38.599 39.000 0.232 0.000 0.991 67 F HN 0.099 nan 8.300 nan 0.000 0.474 68 N N 0.611 119.434 118.700 0.205 0.000 2.094 68 N HA -0.218 4.522 4.740 0.000 0.000 0.191 68 N C 1.840 177.424 175.510 0.123 0.000 1.023 68 N CA 1.819 54.949 53.050 0.133 0.000 0.857 68 N CB -0.601 37.919 38.487 0.055 0.000 1.013 68 N HN 0.532 nan 8.380 nan 0.000 0.426 69 Q N 0.109 119.982 119.800 0.123 0.000 2.119 69 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 69 Q C 1.044 177.124 176.000 0.134 0.000 0.972 69 Q CA 1.051 56.916 55.803 0.103 0.000 0.847 69 Q CB 0.026 28.811 28.738 0.078 0.000 0.903 69 Q HN 0.397 nan 8.270 nan 0.000 0.433 70 D N 0.032 120.562 120.400 0.218 0.000 2.123 70 D HA -0.097 4.543 4.640 0.000 0.000 0.200 70 D C 2.037 178.491 176.300 0.258 0.000 0.976 70 D CA 0.819 54.982 54.000 0.272 0.000 0.831 70 D CB -0.126 40.919 40.800 0.409 0.000 0.974 70 D HN 0.046 nan 8.370 nan 0.000 0.469 71 V N 1.319 121.319 119.914 0.143 0.000 2.343 71 V HA -0.252 3.868 4.120 0.000 0.000 0.247 71 V C 2.146 178.226 176.094 -0.024 0.000 1.051 71 V CA 1.901 64.155 62.300 -0.077 0.000 1.036 71 V CB -0.492 30.958 31.823 -0.621 0.000 0.654 71 V HN 0.077 nan 8.190 nan 0.000 0.451 72 D N 0.048 120.462 120.400 0.023 0.000 2.123 72 D HA -0.156 4.484 4.640 0.000 0.000 0.196 72 D C 2.100 178.408 176.300 0.013 0.000 0.992 72 D CA 1.470 55.484 54.000 0.023 0.000 0.833 72 D CB -0.143 40.685 40.800 0.046 0.000 0.954 72 D HN 0.397 nan 8.370 nan 0.000 0.455 73 A N 0.201 123.041 122.820 0.034 0.000 1.969 73 A HA 0.084 4.404 4.320 0.000 0.000 0.218 73 A C 2.294 179.878 177.584 -0.001 0.000 1.169 73 A CA 1.846 53.892 52.037 0.016 0.000 0.635 73 A CB -0.859 18.156 19.000 0.025 0.000 0.810 73 A HN 0.307 nan 8.150 nan 0.000 0.445 74 A N -0.387 122.447 122.820 0.023 0.000 1.858 74 A HA -0.006 4.314 4.320 0.000 0.000 0.216 74 A C 2.231 179.790 177.584 -0.043 0.000 1.190 74 A CA 1.812 53.860 52.037 0.018 0.000 0.617 74 A CB -1.027 18.035 19.000 0.102 0.000 0.827 74 A HN 0.376 nan 8.150 nan 0.000 0.443 75 V N 0.040 119.915 119.914 -0.064 0.000 2.255 75 V HA -0.291 3.829 4.120 0.000 0.000 0.247 75 V C 2.643 178.644 176.094 -0.154 0.000 1.051 75 V CA 2.351 64.566 62.300 -0.142 0.000 1.018 75 V CB -0.859 30.896 31.823 -0.114 0.000 0.641 75 V HN 0.515 nan 8.190 nan 0.000 0.445 76 R N -0.022 120.425 120.500 -0.088 0.000 2.120 76 R HA -0.121 4.219 4.340 0.000 0.000 0.234 76 R C 2.438 178.693 176.300 -0.075 0.000 1.123 76 R CA 1.381 57.436 56.100 -0.075 0.000 0.975 76 R CB -0.780 29.496 30.300 -0.041 0.000 0.866 76 R HN 0.627 nan 8.270 nan 0.000 0.446 77 G N 1.073 109.834 108.800 -0.065 0.000 2.421 77 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 77 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 77 G C 1.427 176.284 174.900 -0.072 0.000 1.171 77 G CA 0.538 45.605 45.100 -0.055 0.000 0.775 77 G HN 0.162 nan 8.290 nan 0.000 0.543 78 I N 0.536 121.041 120.570 -0.109 0.000 2.127 78 I HA -0.166 4.004 4.170 0.000 0.000 0.241 78 I C 2.573 178.607 176.117 -0.139 0.000 1.075 78 I CA 0.923 62.144 61.300 -0.133 0.000 1.334 78 I CB -0.169 37.686 38.000 -0.242 0.000 1.040 78 I HN 0.104 nan 8.210 nan 0.000 0.405 79 L N -0.051 121.058 121.223 -0.190 0.000 2.450 79 L HA -0.143 4.197 4.340 0.000 0.000 0.224 79 L C 2.282 179.112 176.870 -0.066 0.000 1.149 79 L CA 0.925 55.681 54.840 -0.140 0.000 0.816 79 L CB -0.505 41.462 42.059 -0.154 0.000 0.932 79 L HN 0.217 nan 8.230 nan 0.000 0.449 80 R N -0.968 119.499 120.500 -0.056 0.000 2.308 80 R HA 0.090 4.430 4.340 0.000 0.000 0.202 80 R C 0.678 176.965 176.300 -0.021 0.000 0.898 80 R CA -0.171 55.910 56.100 -0.032 0.000 1.046 80 R CB 0.189 30.471 30.300 -0.029 0.000 1.026 80 R HN 0.217 nan 8.270 nan 0.000 0.512 81 N N 0.747 119.434 118.700 -0.023 0.000 2.444 81 N HA 0.084 4.824 4.740 0.000 0.000 0.271 81 N C 0.494 176.006 175.510 0.004 0.000 1.069 81 N CA 0.110 53.155 53.050 -0.009 0.000 0.965 81 N CB 1.746 40.228 38.487 -0.009 0.000 1.092 81 N HN 0.031 nan 8.380 nan 0.000 0.476 82 A N 5.075 127.899 122.820 0.007 0.000 1.902 82 A HA -0.148 4.172 4.320 0.000 0.000 0.217 82 A C 1.876 179.473 177.584 0.021 0.000 1.181 82 A CA 1.370 53.415 52.037 0.013 0.000 0.623 82 A CB -0.117 18.889 19.000 0.010 0.000 0.818 82 A HN 0.804 nan 8.150 nan 0.000 0.443 83 K N -0.436 119.977 120.400 0.022 0.000 2.116 83 K HA 0.134 4.454 4.320 0.000 0.000 0.203 83 K C 1.812 178.438 176.600 0.043 0.000 1.052 83 K CA 0.987 57.291 56.287 0.029 0.000 0.952 83 K CB -0.271 32.245 32.500 0.026 0.000 0.729 83 K HN 0.437 nan 8.250 nan 0.000 0.446 84 L N 1.329 122.577 121.223 0.042 0.000 2.068 84 L HA -0.068 4.272 4.340 0.000 0.000 0.204 84 L C 2.654 179.581 176.870 0.096 0.000 1.076 84 L CA 0.951 55.830 54.840 0.066 0.000 0.753 84 L CB -0.445 41.641 42.059 0.043 0.000 0.910 84 L HN 0.145 nan 8.230 nan 0.000 0.439 85 K N 0.565 121.002 120.400 0.061 0.000 2.059 85 K HA -0.207 4.113 4.320 0.000 0.000 0.212 85 K C -0.573 176.106 176.600 0.132 0.000 1.050 85 K CA 2.020 58.354 56.287 0.078 0.000 0.927 85 K CB -0.786 31.734 32.500 0.035 0.000 0.714 85 K HN 0.204 nan 8.250 nan 0.000 0.447 86 P HA -0.080 nan 4.420 nan 0.000 0.219 86 P C 1.457 178.827 177.300 0.117 0.000 1.150 86 P CA 0.827 63.983 63.100 0.094 0.000 0.814 86 P CB 0.025 31.762 31.700 0.061 0.000 0.787 87 V N -0.803 119.191 119.914 0.133 0.000 2.295 87 V HA -0.271 3.849 4.120 0.000 0.000 0.246 87 V C 2.460 178.670 176.094 0.193 0.000 1.049 87 V CA 1.814 64.207 62.300 0.155 0.000 1.024 87 V CB -1.532 30.388 31.823 0.161 0.000 0.648 87 V HN 0.001 nan 8.190 nan 0.000 0.447 88 Y N 1.323 121.676 120.300 0.089 0.000 2.165 88 Y HA -0.264 4.285 4.550 -0.001 0.000 0.286 88 Y C 2.409 178.346 175.900 0.062 0.000 1.155 88 Y CA 2.110 60.256 58.100 0.076 0.000 1.164 88 Y CB -0.253 38.236 38.460 0.049 0.000 0.978 88 Y HN 0.307 nan 8.280 nan 0.000 0.513 89 D N -0.885 119.632 120.400 0.195 0.000 2.219 89 D HA -0.145 4.495 4.640 0.000 0.000 0.205 89 D C 2.239 178.560 176.300 0.035 0.000 0.970 89 D CA 1.540 55.604 54.000 0.108 0.000 0.851 89 D CB -0.393 40.479 40.800 0.121 0.000 0.943 89 D HN 0.464 nan 8.370 nan 0.000 0.488 90 S N -0.648 115.085 115.700 0.054 0.000 2.603 90 S HA 0.070 4.540 4.470 0.000 0.000 0.220 90 S C 0.876 175.512 174.600 0.060 0.000 0.967 90 S CA -0.207 58.028 58.200 0.057 0.000 0.920 90 S CB -0.108 63.139 63.200 0.079 0.000 0.773 90 S HN 0.066 nan 8.310 nan 0.000 0.529 91 L N 2.310 123.531 121.223 -0.004 0.000 2.358 91 L HA 0.471 4.811 4.340 0.000 0.000 0.268 91 L C 0.362 177.167 176.870 -0.108 0.000 1.032 91 L CA -1.137 53.691 54.840 -0.020 0.000 0.805 91 L CB 0.782 42.784 42.059 -0.095 0.000 1.253 91 L HN 0.328 nan 8.230 nan 0.000 0.452 92 D N 0.628 120.962 120.400 -0.110 0.000 2.411 92 D HA 0.122 4.762 4.640 0.000 0.000 0.251 92 D C 0.693 176.860 176.300 -0.220 0.000 1.201 92 D CA -0.232 53.682 54.000 -0.143 0.000 0.996 92 D CB 1.582 42.297 40.800 -0.141 0.000 1.101 92 D HN 0.560 nan 8.370 nan 0.000 0.504 93 A N 0.687 123.400 122.820 -0.179 0.000 1.933 93 A HA -0.100 4.220 4.320 0.000 0.000 0.218 93 A C 2.360 179.796 177.584 -0.246 0.000 1.175 93 A CA 1.370 53.307 52.037 -0.166 0.000 0.628 93 A CB -0.862 18.105 19.000 -0.056 0.000 0.814 93 A HN 0.431 nan 8.150 nan 0.000 0.444 94 V N -0.019 119.663 119.914 -0.385 0.000 2.307 94 V HA -0.255 3.865 4.120 0.000 0.000 0.245 94 V C 2.629 178.289 176.094 -0.724 0.000 1.045 94 V CA 2.216 64.070 62.300 -0.743 0.000 1.024 94 V CB -0.785 30.480 31.823 -0.930 0.000 0.651 94 V HN 0.528 nan 8.190 nan 0.000 0.449 95 R N -0.239 119.884 120.500 -0.628 0.000 2.120 95 R HA -0.100 4.240 4.340 0.000 0.000 0.234 95 R C 2.485 178.389 176.300 -0.660 0.000 1.123 95 R CA 1.209 56.866 56.100 -0.737 0.000 0.975 95 R CB -0.335 29.604 30.300 -0.603 0.000 0.866 95 R HN 0.503 nan 8.270 nan 0.000 0.446 96 R N 0.296 120.520 120.500 -0.459 0.000 2.120 96 R HA -0.070 4.270 4.340 0.000 0.000 0.234 96 R C 2.245 178.422 176.300 -0.206 0.000 1.123 96 R CA 1.275 57.141 56.100 -0.390 0.000 0.975 96 R CB -0.312 29.668 30.300 -0.533 0.000 0.866 96 R HN 0.194 nan 8.270 nan 0.000 0.446 97 A N 1.342 124.016 122.820 -0.244 0.000 1.969 97 A HA -0.040 4.280 4.320 0.000 0.000 0.218 97 A C 2.365 179.808 177.584 -0.234 0.000 1.169 97 A CA 1.448 53.403 52.037 -0.138 0.000 0.635 97 A CB -0.412 18.613 19.000 0.041 0.000 0.810 97 A HN 0.370 nan 8.150 nan 0.000 0.445 98 A N -0.543 121.971 122.820 -0.510 0.000 1.930 98 A HA 0.002 4.322 4.320 0.000 0.000 0.217 98 A C 2.086 179.482 177.584 -0.313 0.000 1.175 98 A CA 1.630 53.299 52.037 -0.614 0.000 0.627 98 A CB -0.519 17.588 19.000 -1.488 0.000 0.815 98 A HN 0.562 nan 8.150 nan 0.000 0.443 99 L N 0.095 121.175 121.223 -0.238 0.000 2.027 99 L HA -0.095 4.245 4.340 0.000 0.000 0.206 99 L C 2.252 179.180 176.870 0.096 0.000 1.074 99 L CA 1.705 56.632 54.840 0.144 0.000 0.745 99 L CB -0.461 41.756 42.059 0.264 0.000 0.898 99 L HN 0.445 nan 8.230 nan 0.000 0.433 100 I N -0.378 120.231 120.570 0.065 0.000 2.163 100 I HA -0.339 3.831 4.170 0.000 0.000 0.243 100 I C 2.424 178.580 176.117 0.066 0.000 1.085 100 I CA 1.520 62.852 61.300 0.054 0.000 1.347 100 I CB -0.713 37.292 38.000 0.008 0.000 1.044 100 I HN 0.446 nan 8.210 nan 0.000 0.408 101 N N 1.407 120.123 118.700 0.026 0.000 2.037 101 N HA -0.234 4.506 4.740 0.000 0.000 0.196 101 N C 1.968 177.573 175.510 0.157 0.000 1.034 101 N CA 2.048 55.142 53.050 0.073 0.000 0.861 101 N CB -0.164 38.365 38.487 0.069 0.000 1.039 101 N HN 0.291 nan 8.380 nan 0.000 0.427 102 M N -0.075 119.578 119.600 0.088 0.000 2.117 102 M HA -0.130 4.350 4.480 0.000 0.000 0.262 102 M C 2.276 178.561 176.300 -0.024 0.000 1.065 102 M CA 1.032 56.310 55.300 -0.036 0.000 1.114 102 M CB -0.169 32.307 32.600 -0.207 0.000 1.361 102 M HN -0.047 nan 8.290 nan 0.000 0.408 103 V N -0.126 119.805 119.914 0.028 0.000 2.343 103 V HA -0.265 3.855 4.120 0.000 0.000 0.247 103 V C 2.108 178.246 176.094 0.073 0.000 1.051 103 V CA 1.803 64.117 62.300 0.023 0.000 1.036 103 V CB -0.726 31.109 31.823 0.021 0.000 0.654 103 V HN 0.365 nan 8.190 nan 0.000 0.451 104 F N 0.656 120.604 119.950 -0.004 0.000 2.091 104 F HA -0.292 4.235 4.527 -0.001 0.000 0.299 104 F C 2.621 178.449 175.800 0.047 0.000 1.103 104 F CA 2.554 60.572 58.000 0.030 0.000 1.228 104 F CB -0.232 38.801 39.000 0.056 0.000 0.984 104 F HN 0.136 nan 8.300 nan 0.000 0.477 105 Q N 0.053 120.005 119.800 0.253 0.000 2.020 105 Q HA -0.189 4.151 4.340 0.000 0.000 0.198 105 Q C 1.940 177.979 176.000 0.065 0.000 0.974 105 Q CA 2.060 57.975 55.803 0.186 0.000 0.829 105 Q CB -0.127 28.780 28.738 0.280 0.000 0.894 105 Q HN 0.618 nan 8.270 nan 0.000 0.433 106 M N -1.953 117.652 119.600 0.009 0.000 2.333 106 M HA 0.410 4.890 4.480 0.000 0.000 0.257 106 M C 0.492 176.774 176.300 -0.030 0.000 1.078 106 M CA 0.413 55.707 55.300 -0.011 0.000 1.005 106 M CB 1.120 33.693 32.600 -0.044 0.000 1.444 106 M HN 0.137 nan 8.290 nan 0.000 0.496 107 G N 1.705 110.477 108.800 -0.047 0.000 2.755 107 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 107 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 107 G C -0.147 174.729 174.900 -0.041 0.000 1.427 107 G CA 0.006 45.077 45.100 -0.049 0.000 0.873 107 G HN 0.552 nan 8.290 nan 0.000 0.580 108 E N -0.298 119.882 120.200 -0.033 0.000 2.070 108 E HA -0.156 4.194 4.350 0.000 0.000 0.197 108 E C 2.788 179.380 176.600 -0.012 0.000 1.004 108 E CA 2.045 58.430 56.400 -0.024 0.000 0.805 108 E CB -0.139 29.549 29.700 -0.020 0.000 0.744 108 E HN 0.621 nan 8.360 nan 0.000 0.451 109 T N -0.127 114.423 114.554 -0.005 0.000 2.708 109 T HA -0.155 4.195 4.350 0.000 0.000 0.266 109 T C 1.820 176.543 174.700 0.037 0.000 1.037 109 T CA 1.230 63.337 62.100 0.013 0.000 1.146 109 T CB -0.709 68.164 68.868 0.009 0.000 0.865 109 T HN 0.389 nan 8.240 nan 0.000 0.435 110 G N 1.268 110.089 108.800 0.035 0.000 2.514 110 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 110 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 110 G C 1.722 176.685 174.900 0.105 0.000 1.198 110 G CA 1.165 46.316 45.100 0.086 0.000 0.780 110 G HN 0.436 nan 8.290 nan 0.000 0.565 111 V N 1.739 121.615 119.914 -0.063 0.000 2.295 111 V HA -0.148 3.972 4.120 0.000 0.000 0.246 111 V C 3.362 179.453 176.094 -0.004 0.000 1.049 111 V CA 2.071 64.260 62.300 -0.184 0.000 1.024 111 V CB -1.077 30.623 31.823 -0.206 0.000 0.648 111 V HN 0.493 nan 8.190 nan 0.000 0.447 112 A N 0.580 123.415 122.820 0.026 0.000 2.024 112 A HA -0.124 4.196 4.320 0.000 0.000 0.220 112 A C 2.278 179.917 177.584 0.091 0.000 1.164 112 A CA 1.853 53.919 52.037 0.049 0.000 0.643 112 A CB -1.013 18.006 19.000 0.031 0.000 0.806 112 A HN 0.585 nan 8.150 nan 0.000 0.451 113 G N -2.051 106.835 108.800 0.142 0.000 2.650 113 G HA2 0.104 4.064 3.960 0.000 0.000 0.214 113 G HA3 0.104 4.064 3.960 0.000 0.000 0.214 113 G C 0.383 175.383 174.900 0.167 0.000 1.136 113 G CA -0.040 45.141 45.100 0.134 0.000 0.789 113 G HN 0.359 nan 8.290 nan 0.000 0.536 114 F N 2.562 122.484 119.950 -0.046 0.000 2.727 114 F HA 0.198 4.724 4.527 -0.001 0.000 0.349 114 F C 2.053 177.818 175.800 -0.057 0.000 1.172 114 F CA -0.522 57.443 58.000 -0.057 0.000 1.355 114 F CB -0.856 38.087 39.000 -0.095 0.000 1.546 114 F HN -0.060 nan 8.300 nan 0.000 0.596 115 T N -0.516 114.083 114.554 0.076 0.000 2.620 115 T HA -0.298 4.052 4.350 0.000 0.000 0.267 115 T C 2.015 176.722 174.700 0.011 0.000 1.044 115 T CA 1.985 64.104 62.100 0.032 0.000 1.161 115 T CB -0.119 68.754 68.868 0.009 0.000 0.862 115 T HN 0.369 nan 8.240 nan 0.000 0.438 116 N N 1.004 119.699 118.700 -0.008 0.000 2.166 116 N HA -0.027 4.713 4.740 0.000 0.000 0.186 116 N C 2.117 177.613 175.510 -0.023 0.000 1.019 116 N CA 1.007 54.043 53.050 -0.023 0.000 0.856 116 N CB -0.472 37.993 38.487 -0.038 0.000 0.993 116 N HN 0.315 nan 8.380 nan 0.000 0.426 117 S N 1.190 116.891 115.700 0.002 0.000 2.423 117 S HA 0.089 4.559 4.470 0.000 0.000 0.231 117 S C 2.122 176.680 174.600 -0.071 0.000 1.014 117 S CA 0.392 58.574 58.200 -0.029 0.000 0.965 117 S CB -0.087 63.124 63.200 0.019 0.000 0.785 117 S HN 0.253 nan 8.310 nan 0.000 0.495 118 L N 1.170 122.376 121.223 -0.029 0.000 2.093 118 L HA -0.043 4.297 4.340 0.000 0.000 0.208 118 L C 2.747 179.598 176.870 -0.032 0.000 1.085 118 L CA 1.177 56.000 54.840 -0.028 0.000 0.755 118 L CB -0.488 41.577 42.059 0.010 0.000 0.904 118 L HN 0.265 nan 8.230 nan 0.000 0.435 119 R N 0.672 121.151 120.500 -0.034 0.000 2.092 119 R HA -0.138 4.202 4.340 0.000 0.000 0.231 119 R C 2.192 178.447 176.300 -0.076 0.000 1.119 119 R CA 1.348 57.422 56.100 -0.043 0.000 0.970 119 R CB -0.102 30.175 30.300 -0.037 0.000 0.864 119 R HN 0.335 nan 8.270 nan 0.000 0.440 120 M N 0.065 119.610 119.600 -0.091 0.000 2.156 120 M HA -0.074 4.406 4.480 0.000 0.000 0.264 120 M C 2.276 178.459 176.300 -0.196 0.000 1.067 120 M CA 1.339 56.557 55.300 -0.137 0.000 1.131 120 M CB -0.206 32.327 32.600 -0.112 0.000 1.368 120 M HN 0.113 nan 8.290 nan 0.000 0.416 121 I N 0.393 120.887 120.570 -0.126 0.000 2.163 121 I HA -0.340 3.830 4.170 0.000 0.000 0.243 121 I C 2.590 178.648 176.117 -0.099 0.000 1.085 121 I CA 1.645 62.916 61.300 -0.049 0.000 1.347 121 I CB -0.370 37.647 38.000 0.029 0.000 1.044 121 I HN 0.382 nan 8.210 nan 0.000 0.408 122 Q N 0.168 119.932 119.800 -0.061 0.000 2.061 122 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 122 Q C 2.079 178.004 176.000 -0.126 0.000 0.984 122 Q CA 1.533 57.307 55.803 -0.048 0.000 0.846 122 Q CB -0.062 28.664 28.738 -0.019 0.000 0.902 122 Q HN 0.549 nan 8.270 nan 0.000 0.421 123 Q N 0.256 119.951 119.800 -0.174 0.000 2.515 123 Q HA -0.052 4.288 4.340 0.000 0.000 0.212 123 Q C -0.344 175.445 176.000 -0.353 0.000 0.970 123 Q CA 0.342 56.022 55.803 -0.205 0.000 0.941 123 Q CB 0.188 28.824 28.738 -0.171 0.000 0.998 123 Q HN 0.191 nan 8.270 nan 0.000 0.518 124 K N 0.121 120.167 120.400 -0.591 0.000 3.069 124 K HA -0.204 4.116 4.320 0.000 0.000 0.267 124 K C -0.615 175.179 176.600 -1.344 0.000 1.082 124 K CA 0.483 56.005 56.287 -1.276 0.000 0.782 124 K CB -1.285 30.772 32.500 -0.737 0.000 1.230 124 K HN 0.211 nan 8.250 nan 0.000 0.488 125 R N 0.555 120.578 120.500 -0.795 0.000 3.266 125 R HA 0.075 4.415 4.340 0.000 0.000 0.224 125 R C 0.796 176.930 176.300 -0.277 0.000 1.525 125 R CA -0.199 55.631 56.100 -0.450 0.000 1.364 125 R CB -0.296 29.859 30.300 -0.242 0.000 1.276 125 R HN 0.274 nan 8.270 nan 0.000 0.660 126 W N 0.876 122.188 121.300 0.019 0.000 2.298 126 W HA -0.259 4.402 4.660 0.001 0.000 0.328 126 W C 1.232 177.769 176.519 0.030 0.000 1.259 126 W CA 1.036 58.403 57.345 0.038 0.000 1.251 126 W CB -0.227 29.271 29.460 0.063 0.000 1.161 126 W HN 0.400 nan 8.180 nan 0.000 0.466 127 D N 0.025 120.552 120.400 0.212 0.000 2.117 127 D HA -0.157 4.483 4.640 0.000 0.000 0.197 127 D C 1.726 178.072 176.300 0.078 0.000 0.987 127 D CA 1.715 55.794 54.000 0.131 0.000 0.829 127 D CB -0.612 40.244 40.800 0.093 0.000 0.961 127 D HN 0.248 nan 8.370 nan 0.000 0.460 128 E N -0.138 120.086 120.200 0.040 0.000 2.077 128 E HA -0.127 4.223 4.350 0.000 0.000 0.193 128 E C 1.891 178.498 176.600 0.013 0.000 0.989 128 E CA 0.328 56.732 56.400 0.007 0.000 0.800 128 E CB -0.123 29.561 29.700 -0.027 0.000 0.746 128 E HN 0.137 nan 8.360 nan 0.000 0.452 129 L N 0.743 121.985 121.223 0.032 0.000 2.042 129 L HA -0.167 4.173 4.340 0.000 0.000 0.210 129 L C 2.110 179.004 176.870 0.040 0.000 1.076 129 L CA 2.198 57.052 54.840 0.024 0.000 0.749 129 L CB -0.740 41.361 42.059 0.070 0.000 0.893 129 L HN 0.094 nan 8.230 nan 0.000 0.432 130 A N -1.156 121.719 122.820 0.092 0.000 1.933 130 A HA -0.140 4.180 4.320 0.000 0.000 0.218 130 A C 2.277 179.878 177.584 0.029 0.000 1.175 130 A CA 1.971 54.064 52.037 0.094 0.000 0.628 130 A CB -1.103 17.971 19.000 0.123 0.000 0.814 130 A HN 0.336 nan 8.150 nan 0.000 0.444 131 V N 1.027 120.945 119.914 0.008 0.000 2.307 131 V HA -0.263 3.857 4.120 0.000 0.000 0.245 131 V C 2.524 178.589 176.094 -0.048 0.000 1.045 131 V CA 2.102 64.381 62.300 -0.035 0.000 1.024 131 V CB -0.913 30.895 31.823 -0.025 0.000 0.651 131 V HN 0.758 nan 8.190 nan 0.000 0.449 132 N N 0.018 118.705 118.700 -0.021 0.000 2.069 132 N HA -0.215 4.525 4.740 0.000 0.000 0.191 132 N C 1.942 177.460 175.510 0.014 0.000 1.031 132 N CA 2.030 55.069 53.050 -0.018 0.000 0.852 132 N CB -0.137 38.341 38.487 -0.016 0.000 1.018 132 N HN 0.398 nan 8.380 nan 0.000 0.423 133 M N 0.438 120.084 119.600 0.076 0.000 2.213 133 M HA -0.089 4.391 4.480 0.000 0.000 0.263 133 M C 2.177 178.602 176.300 0.208 0.000 1.062 133 M CA 1.277 56.725 55.300 0.247 0.000 1.105 133 M CB -0.096 32.702 32.600 0.331 0.000 1.385 133 M HN 0.230 nan 8.290 nan 0.000 0.417 134 A N 0.082 122.863 122.820 -0.066 0.000 2.067 134 A HA -0.089 4.231 4.320 0.000 0.000 0.219 134 A C 1.188 178.583 177.584 -0.315 0.000 1.158 134 A CA 1.030 52.777 52.037 -0.484 0.000 0.661 134 A CB -0.366 18.146 19.000 -0.813 0.000 0.801 134 A HN 0.361 nan 8.150 nan 0.000 0.452 135 K N 1.792 122.126 120.400 -0.110 0.000 2.502 135 K HA 0.205 4.525 4.320 0.000 0.000 0.244 135 K C -0.549 176.050 176.600 -0.001 0.000 1.249 135 K CA 0.350 56.606 56.287 -0.052 0.000 1.193 135 K CB -0.367 32.098 32.500 -0.059 0.000 1.674 135 K HN 0.521 nan 8.250 nan 0.000 0.302 136 S N -1.189 114.565 115.700 0.091 0.000 2.547 136 S HA 0.277 4.747 4.470 0.000 0.000 0.270 136 S C 0.605 175.336 174.600 0.219 0.000 1.150 136 S CA -1.114 57.169 58.200 0.138 0.000 0.850 136 S CB 2.224 65.584 63.200 0.267 0.000 1.118 136 S HN 0.461 nan 8.310 nan 0.000 0.461 137 R N -0.018 120.591 120.500 0.181 0.000 2.096 137 R HA -0.149 4.191 4.340 0.000 0.000 0.240 137 R C 1.907 178.370 176.300 0.270 0.000 1.139 137 R CA 2.361 58.574 56.100 0.188 0.000 0.952 137 R CB -0.539 29.858 30.300 0.162 0.000 0.854 137 R HN 0.801 nan 8.270 nan 0.000 0.436 138 W N 0.570 121.988 121.300 0.197 0.000 2.302 138 W HA -0.331 4.330 4.660 0.001 0.000 0.320 138 W C 1.940 178.593 176.519 0.224 0.000 1.241 138 W CA 2.061 59.547 57.345 0.235 0.000 1.264 138 W CB -1.107 28.573 29.460 0.367 0.000 1.154 138 W HN 0.232 nan 8.180 nan 0.000 0.483 139 Y N 1.529 121.836 120.300 0.012 0.000 2.181 139 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 139 Y C 2.202 178.020 175.900 -0.136 0.000 1.146 139 Y CA 2.727 60.670 58.100 -0.262 0.000 1.164 139 Y CB -0.960 37.440 38.460 -0.100 0.000 0.982 139 Y HN 0.034 nan 8.280 nan 0.000 0.515 140 N N -0.513 118.258 118.700 0.119 0.000 2.244 140 N HA -0.175 4.565 4.740 0.000 0.000 0.183 140 N C 1.636 177.106 175.510 -0.067 0.000 1.016 140 N CA 1.382 54.444 53.050 0.019 0.000 0.866 140 N CB -0.072 38.473 38.487 0.096 0.000 0.980 140 N HN 0.384 nan 8.380 nan 0.000 0.430 141 Q N -0.542 119.239 119.800 -0.032 0.000 2.163 141 Q HA 0.047 4.387 4.340 0.000 0.000 0.198 141 Q C 0.531 176.477 176.000 -0.090 0.000 0.954 141 Q CA 1.095 56.877 55.803 -0.034 0.000 0.851 141 Q CB 0.047 28.805 28.738 0.033 0.000 0.928 141 Q HN 0.447 nan 8.270 nan 0.000 0.459 142 T N -2.070 112.387 114.554 -0.162 0.000 3.504 142 T HA 0.293 4.644 4.350 0.000 0.000 0.286 142 T C -2.361 172.124 174.700 -0.359 0.000 1.530 142 T CA -1.613 60.373 62.100 -0.190 0.000 1.652 142 T CB 1.243 70.063 68.868 -0.081 0.000 0.895 142 T HN -0.147 nan 8.240 nan 0.000 0.674 143 P HA -0.149 nan 4.420 nan 0.000 0.214 143 P C 1.443 178.489 177.300 -0.423 0.000 1.163 143 P CA 1.320 64.033 63.100 -0.644 0.000 0.889 143 P CB 0.135 31.495 31.700 -0.567 0.000 0.790 144 N N -0.468 118.076 118.700 -0.260 0.000 2.069 144 N HA -0.172 4.568 4.740 0.000 0.000 0.191 144 N C 1.979 177.397 175.510 -0.152 0.000 1.031 144 N CA 1.061 54.007 53.050 -0.174 0.000 0.852 144 N CB -0.784 37.630 38.487 -0.120 0.000 1.018 144 N HN 0.202 nan 8.380 nan 0.000 0.423 145 R N 0.894 121.313 120.500 -0.136 0.000 2.070 145 R HA -0.033 4.307 4.340 0.000 0.000 0.232 145 R C 2.097 178.349 176.300 -0.080 0.000 1.138 145 R CA 1.530 57.600 56.100 -0.050 0.000 0.936 145 R CB -0.330 29.988 30.300 0.030 0.000 0.839 145 R HN 0.179 nan 8.270 nan 0.000 0.429 146 A N 1.213 123.834 122.820 -0.331 0.000 1.948 146 A HA -0.222 4.098 4.320 0.000 0.000 0.220 146 A C 2.039 179.520 177.584 -0.171 0.000 1.177 146 A CA 1.901 53.567 52.037 -0.618 0.000 0.636 146 A CB -0.392 17.814 19.000 -1.323 0.000 0.815 146 A HN 0.391 nan 8.150 nan 0.000 0.449 147 K N -0.628 119.704 120.400 -0.113 0.000 2.063 147 K HA -0.130 4.190 4.320 0.000 0.000 0.208 147 K C 2.310 178.930 176.600 0.033 0.000 1.048 147 K CA 1.557 57.860 56.287 0.026 0.000 0.928 147 K CB -0.186 32.310 32.500 -0.006 0.000 0.713 147 K HN 0.437 nan 8.250 nan 0.000 0.442 148 R N 0.292 120.775 120.500 -0.029 0.000 2.073 148 R HA -0.112 4.228 4.340 0.000 0.000 0.234 148 R C 2.291 178.677 176.300 0.143 0.000 1.134 148 R CA 1.469 57.516 56.100 -0.088 0.000 0.952 148 R CB -0.540 29.516 30.300 -0.407 0.000 0.850 148 R HN 0.024 nan 8.270 nan 0.000 0.433 149 V N 1.425 121.505 119.914 0.277 0.000 2.295 149 V HA -0.231 3.889 4.120 0.000 0.000 0.246 149 V C 2.277 178.643 176.094 0.454 0.000 1.049 149 V CA 1.713 64.257 62.300 0.406 0.000 1.024 149 V CB -0.398 31.786 31.823 0.601 0.000 0.648 149 V HN 0.265 nan 8.190 nan 0.000 0.447 150 I N -0.042 120.803 120.570 0.460 0.000 2.226 150 I HA -0.247 3.923 4.170 0.000 0.000 0.245 150 I C 2.543 178.840 176.117 0.301 0.000 1.100 150 I CA 1.833 63.402 61.300 0.448 0.000 1.374 150 I CB -0.605 37.591 38.000 0.327 0.000 1.057 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N 0.005 114.671 114.554 0.186 0.000 2.788 151 T HA -0.164 4.186 4.350 0.000 0.000 0.268 151 T C 1.900 176.640 174.700 0.067 0.000 1.044 151 T CA 1.985 64.150 62.100 0.109 0.000 1.139 151 T CB -0.318 68.586 68.868 0.059 0.000 0.867 151 T HN 0.395 nan 8.240 nan 0.000 0.454 152 T N 0.485 115.078 114.554 0.066 0.000 2.684 152 T HA -0.152 4.198 4.350 0.000 0.000 0.267 152 T C 1.580 176.159 174.700 -0.201 0.000 1.036 152 T CA 1.361 63.400 62.100 -0.103 0.000 1.148 152 T CB -0.523 68.278 68.868 -0.111 0.000 0.863 152 T HN 0.559 nan 8.240 nan 0.000 0.436 153 W N 1.308 122.544 121.300 -0.107 0.000 2.358 153 W HA 0.004 4.664 4.660 -0.000 0.000 0.303 153 W C 2.880 179.237 176.519 -0.271 0.000 1.208 153 W CA 0.639 57.873 57.345 -0.185 0.000 1.274 153 W CB -0.141 29.327 29.460 0.014 0.000 1.138 153 W HN 0.102 nan 8.180 nan 0.000 0.515 154 R N 0.046 120.636 120.500 0.149 0.000 2.066 154 R HA -0.141 4.199 4.340 0.000 0.000 0.232 154 R C 2.233 178.492 176.300 -0.068 0.000 1.131 154 R CA 2.109 58.269 56.100 0.100 0.000 0.955 154 R CB -0.567 29.812 30.300 0.132 0.000 0.851 154 R HN 0.213 nan 8.270 nan 0.000 0.432 155 T N -4.071 110.418 114.554 -0.109 0.000 3.044 155 T HA 0.181 4.531 4.350 0.000 0.000 0.250 155 T C 1.289 175.833 174.700 -0.260 0.000 1.081 155 T CA 0.557 62.573 62.100 -0.140 0.000 1.040 155 T CB 0.678 69.502 68.868 -0.073 0.000 0.962 155 T HN 0.419 nan 8.240 nan 0.000 0.506 156 G N 1.680 110.247 108.800 -0.388 0.000 2.166 156 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 156 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 156 G C 0.302 174.954 174.900 -0.414 0.000 0.986 156 G CA 0.929 45.753 45.100 -0.460 0.000 0.683 156 G HN 1.213 nan 8.290 nan 0.000 0.527 157 T N -4.575 109.776 114.554 -0.339 0.000 2.905 157 T HA 0.588 4.938 4.350 0.000 0.000 0.283 157 T C 0.367 174.881 174.700 -0.310 0.000 1.031 157 T CA -0.433 61.491 62.100 -0.293 0.000 1.002 157 T CB 1.333 70.143 68.868 -0.097 0.000 1.200 157 T HN 0.284 nan 8.240 nan 0.000 0.560 158 W N 0.290 121.590 121.300 -0.000 0.000 3.223 158 W HA 0.264 4.925 4.660 0.001 0.000 0.389 158 W C 0.805 177.390 176.519 0.110 0.000 1.118 158 W CA -0.616 56.768 57.345 0.064 0.000 1.902 158 W CB 0.076 29.553 29.460 0.028 0.000 1.094 158 W HN 0.712 nan 8.180 nan 0.000 0.666 159 D N 0.935 121.466 120.400 0.217 0.000 2.158 159 D HA -0.231 4.409 4.640 0.000 0.000 0.197 159 D C 2.218 178.586 176.300 0.113 0.000 0.995 159 D CA 1.778 55.864 54.000 0.143 0.000 0.846 159 D CB -0.622 40.220 40.800 0.070 0.000 0.941 159 D HN 0.212 nan 8.370 nan 0.000 0.456 160 A N -0.372 122.503 122.820 0.092 0.000 2.121 160 A HA -0.154 4.166 4.320 0.000 0.000 0.218 160 A C 1.293 178.722 177.584 -0.260 0.000 1.154 160 A CA 0.826 52.805 52.037 -0.097 0.000 0.679 160 A CB -0.628 18.264 19.000 -0.179 0.000 0.795 160 A HN 0.286 nan 8.150 nan 0.000 0.458 161 Y N 0.023 120.391 120.300 0.113 0.000 2.485 161 Y HA 0.207 4.757 4.550 -0.000 0.000 0.260 161 Y C 0.841 176.770 175.900 0.049 0.000 1.173 161 Y CA -0.063 58.090 58.100 0.087 0.000 1.252 161 Y CB 0.349 38.882 38.460 0.121 0.000 1.123 161 Y HN 0.147 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.482 120.400 0.137 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.339 56.287 0.086 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