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 3dmz_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 0.000 175.734 176.300 -0.944 0.000 1.140 1 M CA 0.000 54.718 55.300 -0.969 0.000 0.988 1 M CB 0.000 31.577 32.600 -1.706 0.000 1.302 2 N N 1.477 119.705 118.700 -0.787 0.000 3.106 2 N HA 0.471 5.211 4.740 -0.001 0.000 0.253 2 N C -0.154 175.210 175.510 -0.243 0.000 1.506 2 N CA -0.785 52.077 53.050 -0.313 0.000 0.876 2 N CB 0.253 38.712 38.487 -0.047 0.000 1.452 2 N HN 0.551 nan 8.380 nan 0.000 0.542 3 I N -0.362 120.179 120.570 -0.049 0.000 2.264 3 I HA 0.014 4.183 4.170 -0.001 0.000 0.248 3 I C 1.053 177.024 176.117 -0.243 0.000 1.111 3 I CA 1.385 62.592 61.300 -0.155 0.000 1.382 3 I CB -0.501 37.358 38.000 -0.236 0.000 1.060 3 I HN 0.592 nan 8.210 nan 0.000 0.418 4 F N 1.010 120.894 119.950 -0.109 0.000 2.084 4 F HA -0.155 4.372 4.527 -0.001 0.000 0.296 4 F C 2.519 178.373 175.800 0.090 0.000 1.111 4 F CA 1.873 59.869 58.000 -0.006 0.000 1.224 4 F CB -0.831 38.134 39.000 -0.058 0.000 0.991 4 F HN 0.088 nan 8.300 nan 0.000 0.471 5 E N -0.119 120.143 120.200 0.104 0.000 2.110 5 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 5 E C 2.190 178.716 176.600 -0.124 0.000 0.988 5 E CA 1.284 57.662 56.400 -0.037 0.000 0.804 5 E CB -0.295 29.308 29.700 -0.161 0.000 0.745 5 E HN 0.440 nan 8.360 nan 0.000 0.458 6 M N 0.675 120.122 119.600 -0.254 0.000 2.067 6 M HA -0.172 4.308 4.480 -0.001 0.000 0.260 6 M C 2.108 178.322 176.300 -0.144 0.000 1.069 6 M CA 1.517 56.590 55.300 -0.379 0.000 1.117 6 M CB 0.030 32.364 32.600 -0.444 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.287 120.882 121.223 -0.090 0.000 2.156 7 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 7 L C 2.621 179.416 176.870 -0.125 0.000 1.095 7 L CA 0.731 55.508 54.840 -0.105 0.000 0.770 7 L CB -0.557 41.374 42.059 -0.214 0.000 0.914 7 L HN 0.318 nan 8.230 nan 0.000 0.439 8 R N 0.974 121.421 120.500 -0.089 0.000 2.091 8 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 8 R C 1.983 178.239 176.300 -0.072 0.000 1.136 8 R CA 1.741 57.741 56.100 -0.166 0.000 0.959 8 R CB -0.643 29.613 30.300 -0.074 0.000 0.856 8 R HN 0.269 nan 8.270 nan 0.000 0.437 9 I N 0.434 121.006 120.570 0.003 0.000 2.142 9 I HA -0.265 3.904 4.170 -0.001 0.000 0.240 9 I C 1.514 177.677 176.117 0.078 0.000 1.078 9 I CA 1.739 63.080 61.300 0.069 0.000 1.343 9 I CB -0.326 37.791 38.000 0.195 0.000 1.046 9 I HN 0.180 nan 8.210 nan 0.000 0.405 10 D N 0.236 120.705 120.400 0.116 0.000 2.224 10 D HA -0.119 4.520 4.640 -0.001 0.000 0.205 10 D C 2.042 178.390 176.300 0.080 0.000 0.965 10 D CA 1.002 55.077 54.000 0.125 0.000 0.852 10 D CB -0.038 40.871 40.800 0.183 0.000 0.947 10 D HN 0.358 nan 8.370 nan 0.000 0.494 11 E N -0.069 120.149 120.200 0.030 0.000 2.389 11 E HA 0.221 4.570 4.350 -0.001 0.000 0.199 11 E C 1.351 177.956 176.600 0.008 0.000 0.978 11 E CA 0.421 56.854 56.400 0.055 0.000 0.912 11 E CB 0.766 30.499 29.700 0.055 0.000 0.907 11 E HN 0.170 nan 8.360 nan 0.000 0.494 12 G N 1.709 110.479 108.800 -0.050 0.000 2.750 12 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.228 12 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.228 12 G C -0.849 173.986 174.900 -0.108 0.000 1.367 12 G CA -0.066 44.984 45.100 -0.082 0.000 0.871 12 G HN 0.193 nan 8.290 nan 0.000 0.560 13 L N -0.148 121.008 121.223 -0.111 0.000 2.439 13 L HA 0.870 5.209 4.340 -0.001 0.000 0.270 13 L C -0.090 176.718 176.870 -0.103 0.000 0.972 13 L CA -0.613 54.174 54.840 -0.089 0.000 0.836 13 L CB 1.680 43.694 42.059 -0.074 0.000 1.255 13 L HN 0.788 nan 8.230 nan 0.000 0.404 14 R N 5.239 125.691 120.500 -0.081 0.000 2.575 14 R HA 0.492 4.831 4.340 -0.001 0.000 0.293 14 R C -0.016 176.323 176.300 0.066 0.000 0.983 14 R CA -0.684 55.364 56.100 -0.087 0.000 0.887 14 R CB 1.925 32.006 30.300 -0.366 0.000 1.184 14 R HN 0.716 nan 8.270 nan 0.000 0.445 15 L N 1.684 122.937 121.223 0.051 0.000 2.607 15 L HA 0.204 4.543 4.340 -0.001 0.000 0.228 15 L C 0.024 176.948 176.870 0.090 0.000 1.123 15 L CA 0.706 55.588 54.840 0.069 0.000 0.890 15 L CB -0.049 42.032 42.059 0.037 0.000 1.103 15 L HN 0.348 nan 8.230 nan 0.000 0.468 16 K N 0.367 120.838 120.400 0.118 0.000 2.267 16 K HA 0.487 4.807 4.320 -0.001 0.000 0.246 16 K C -0.390 176.340 176.600 0.217 0.000 0.954 16 K CA -0.921 55.442 56.287 0.127 0.000 0.824 16 K CB 2.554 35.109 32.500 0.093 0.000 1.167 16 K HN -0.128 nan 8.250 nan 0.000 0.431 17 I N 3.388 124.054 120.570 0.159 0.000 2.821 17 I HA -0.149 4.020 4.170 -0.001 0.000 0.294 17 I C -0.261 176.021 176.117 0.274 0.000 1.210 17 I CA 0.574 61.972 61.300 0.164 0.000 1.430 17 I CB -0.437 37.592 38.000 0.049 0.000 1.356 17 I HN 0.563 nan 8.210 nan 0.000 0.563 18 Y N 4.795 125.195 120.300 0.166 0.000 2.638 18 Y HA 0.654 5.203 4.550 -0.001 0.000 0.339 18 Y C -1.106 174.895 175.900 0.168 0.000 1.084 18 Y CA -1.667 56.524 58.100 0.151 0.000 1.068 18 Y CB 0.929 39.443 38.460 0.090 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.480 19 K N 2.313 122.797 120.400 0.139 0.000 2.183 19 K HA 0.213 4.532 4.320 -0.001 0.000 0.274 19 K C -0.831 175.794 176.600 0.041 0.000 1.009 19 K CA -0.819 55.434 56.287 -0.056 0.000 0.888 19 K CB 1.040 33.468 32.500 -0.119 0.000 1.078 19 K HN 0.841 nan 8.250 nan 0.000 0.459 20 D N 0.710 121.072 120.400 -0.062 0.000 2.356 20 D HA -0.088 4.551 4.640 -0.001 0.000 0.258 20 D C 1.173 177.488 176.300 0.026 0.000 1.279 20 D CA -0.150 53.888 54.000 0.063 0.000 1.016 20 D CB 0.025 40.853 40.800 0.048 0.000 1.107 20 D HN 0.563 nan 8.370 nan 0.000 0.544 21 T N -3.236 111.348 114.554 0.050 0.000 2.929 21 T HA -0.130 4.220 4.350 -0.001 0.000 0.271 21 T C 1.047 175.703 174.700 -0.074 0.000 1.085 21 T CA 0.881 62.987 62.100 0.010 0.000 1.125 21 T CB -0.232 68.664 68.868 0.047 0.000 0.874 21 T HN 0.393 nan 8.240 nan 0.000 0.494 22 E N 0.829 120.936 120.200 -0.155 0.000 2.474 22 E HA 0.262 4.611 4.350 -0.001 0.000 0.195 22 E C 1.578 177.799 176.600 -0.632 0.000 1.039 22 E CA 0.535 56.719 56.400 -0.360 0.000 0.881 22 E CB 0.213 29.681 29.700 -0.386 0.000 0.970 22 E HN 0.738 nan 8.360 nan 0.000 0.486 23 G N 1.152 109.690 108.800 -0.437 0.000 2.141 23 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.231 23 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.231 23 G C -0.334 174.306 174.900 -0.434 0.000 0.984 23 G CA -0.161 44.697 45.100 -0.405 0.000 0.660 23 G HN 0.127 nan 8.290 nan 0.000 0.525 24 Y N 0.027 120.209 120.300 -0.196 0.000 2.323 24 Y HA 0.626 5.175 4.550 -0.001 0.000 0.331 24 Y C 0.807 176.550 175.900 -0.262 0.000 1.092 24 Y CA -2.084 55.876 58.100 -0.234 0.000 1.150 24 Y CB 0.404 38.788 38.460 -0.126 0.000 1.200 24 Y HN 0.171 nan 8.280 nan 0.000 0.472 25 Y N 1.579 121.919 120.300 0.067 0.000 2.717 25 Y HA 0.221 4.770 4.550 -0.001 0.000 0.330 25 Y C 0.733 176.548 175.900 -0.142 0.000 1.217 25 Y CA 0.371 58.438 58.100 -0.056 0.000 1.506 25 Y CB 0.031 38.478 38.460 -0.021 0.000 1.268 25 Y HN 0.512 nan 8.280 nan 0.000 0.561 26 T N 4.368 118.833 114.554 -0.149 0.000 2.843 26 T HA 0.685 5.035 4.350 -0.001 0.000 0.302 26 T C -1.223 173.266 174.700 -0.351 0.000 1.232 26 T CA -0.717 61.180 62.100 -0.338 0.000 1.009 26 T CB 2.004 70.507 68.868 -0.608 0.000 1.254 26 T HN 0.522 nan 8.240 nan 0.000 0.504 27 I N -0.292 120.259 120.570 -0.031 0.000 3.102 27 I HA 0.586 4.755 4.170 -0.001 0.000 0.310 27 I C 0.713 177.035 176.117 0.342 0.000 1.246 27 I CA 0.299 61.733 61.300 0.224 0.000 0.979 27 I CB 1.703 39.806 38.000 0.171 0.000 1.267 27 I HN 0.915 nan 8.210 nan 0.000 0.451 28 G N 4.314 113.305 108.800 0.318 0.000 2.561 28 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.289 28 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.289 28 G C -0.057 174.956 174.900 0.188 0.000 1.169 28 G CA 0.418 45.640 45.100 0.203 0.000 0.980 28 G HN 0.705 nan 8.290 nan 0.000 0.550 29 I N 2.659 123.302 120.570 0.122 0.000 2.325 29 I HA 0.478 4.647 4.170 -0.001 0.000 0.285 29 I C 1.388 177.645 176.117 0.233 0.000 1.128 29 I CA 0.667 61.950 61.300 -0.029 0.000 1.261 29 I CB 0.231 37.874 38.000 -0.595 0.000 1.529 29 I HN 1.733 nan 8.210 nan 0.000 0.557 30 G N 2.813 111.822 108.800 0.348 0.000 2.249 30 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.273 30 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.273 30 G C 0.152 175.227 174.900 0.292 0.000 1.036 30 G CA 0.079 45.423 45.100 0.407 0.000 0.824 30 G HN 0.779 nan 8.290 nan 0.000 0.504 31 H N -0.302 118.873 119.070 0.175 0.000 3.067 31 H HA 0.494 5.049 4.556 -0.001 0.000 0.265 31 H C 0.753 176.076 175.328 -0.009 0.000 1.234 31 H CA -0.900 55.189 56.048 0.068 0.000 1.452 31 H CB 0.270 30.094 29.762 0.104 0.000 1.527 31 H HN 0.336 nan 8.280 nan 0.000 0.486 32 L N 5.693 126.671 121.223 -0.409 0.000 2.513 32 L HA 0.003 4.342 4.340 -0.001 0.000 0.272 32 L C -0.038 176.608 176.870 -0.374 0.000 1.187 32 L CA 0.600 55.253 54.840 -0.312 0.000 0.895 32 L CB 0.107 42.008 42.059 -0.263 0.000 1.147 32 L HN 0.866 nan 8.230 nan 0.000 0.483 33 L N 3.223 124.366 121.223 -0.132 0.000 2.221 33 L HA 0.217 4.556 4.340 -0.001 0.000 0.202 33 L C 0.841 177.684 176.870 -0.046 0.000 1.074 33 L CA 0.858 55.678 54.840 -0.032 0.000 0.795 33 L CB -0.056 42.039 42.059 0.060 0.000 0.960 33 L HN 0.823 nan 8.230 nan 0.000 0.458 34 T N -2.068 112.460 114.554 -0.043 0.000 2.831 34 T HA 0.155 4.504 4.350 -0.001 0.000 0.333 34 T C -0.552 174.070 174.700 -0.130 0.000 1.684 34 T CA -0.663 61.397 62.100 -0.067 0.000 1.049 34 T CB 1.275 70.146 68.868 0.006 0.000 1.518 34 T HN -0.018 nan 8.240 nan 0.000 0.491 35 K N 1.050 121.289 120.400 -0.267 0.000 2.404 35 K HA 0.208 4.527 4.320 -0.001 0.000 0.194 35 K C 0.847 177.383 176.600 -0.107 0.000 1.023 35 K CA -0.101 55.887 56.287 -0.499 0.000 1.094 35 K CB 0.387 32.443 32.500 -0.740 0.000 0.841 35 K HN 0.448 nan 8.250 nan 0.000 0.523 36 S N 2.357 118.055 115.700 -0.003 0.000 2.562 36 S HA 0.080 4.549 4.470 -0.001 0.000 0.281 36 S C -1.514 173.189 174.600 0.173 0.000 1.333 36 S CA -1.338 56.907 58.200 0.074 0.000 1.052 36 S CB 0.694 63.932 63.200 0.064 0.000 0.884 36 S HN 0.047 nan 8.310 nan 0.000 0.506 37 P HA 0.052 nan 4.420 nan 0.000 0.242 37 P C 0.078 177.554 177.300 0.294 0.000 1.197 37 P CA 0.136 63.343 63.100 0.179 0.000 0.765 37 P CB -0.054 31.707 31.700 0.102 0.000 0.936 38 S N 0.486 116.322 115.700 0.227 0.000 2.439 38 S HA 0.176 4.645 4.470 -0.001 0.000 0.282 38 S C 1.070 175.694 174.600 0.039 0.000 1.170 38 S CA -0.734 57.547 58.200 0.135 0.000 1.054 38 S CB 0.099 63.334 63.200 0.060 0.000 0.956 38 S HN -0.116 nan 8.310 nan 0.000 0.490 39 L N 6.198 127.358 121.223 -0.105 0.000 2.083 39 L HA -0.007 4.332 4.340 -0.001 0.000 0.209 39 L C 1.922 178.622 176.870 -0.283 0.000 1.083 39 L CA 1.835 56.380 54.840 -0.493 0.000 0.752 39 L CB -0.795 41.050 42.059 -0.356 0.000 0.899 39 L HN 0.663 nan 8.230 nan 0.000 0.433 40 N N 0.187 118.808 118.700 -0.130 0.000 2.166 40 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 40 N C 1.828 177.296 175.510 -0.070 0.000 1.019 40 N CA 1.529 54.529 53.050 -0.083 0.000 0.856 40 N CB -0.368 38.094 38.487 -0.042 0.000 0.993 40 N HN 0.536 nan 8.380 nan 0.000 0.426 41 A N 0.925 123.714 122.820 -0.053 0.000 1.933 41 A HA 0.040 4.359 4.320 -0.001 0.000 0.218 41 A C 2.375 179.935 177.584 -0.040 0.000 1.175 41 A CA 1.802 53.822 52.037 -0.027 0.000 0.628 41 A CB -0.685 18.318 19.000 0.006 0.000 0.814 41 A HN 0.317 nan 8.150 nan 0.000 0.444 42 A N -0.341 122.424 122.820 -0.092 0.000 1.877 42 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 42 A C 2.177 179.711 177.584 -0.085 0.000 1.186 42 A CA 1.846 53.823 52.037 -0.100 0.000 0.620 42 A CB -0.437 18.391 19.000 -0.288 0.000 0.822 42 A HN 0.392 nan 8.150 nan 0.000 0.443 43 K N 0.111 120.441 120.400 -0.117 0.000 2.057 43 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 43 K C 2.258 178.836 176.600 -0.037 0.000 1.049 43 K CA 1.618 57.860 56.287 -0.074 0.000 0.931 43 K CB -0.269 32.182 32.500 -0.081 0.000 0.714 43 K HN 0.451 nan 8.250 nan 0.000 0.440 44 S N 1.232 116.912 115.700 -0.034 0.000 2.356 44 S HA -0.110 4.359 4.470 -0.001 0.000 0.223 44 S C 1.638 176.235 174.600 -0.004 0.000 1.032 44 S CA 1.112 59.302 58.200 -0.017 0.000 1.005 44 S CB -0.139 63.051 63.200 -0.016 0.000 0.867 44 S HN 0.341 nan 8.310 nan 0.000 0.449 45 E N 0.955 121.155 120.200 0.000 0.000 2.085 45 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 45 E C 2.112 178.736 176.600 0.040 0.000 0.994 45 E CA 0.628 57.041 56.400 0.022 0.000 0.801 45 E CB -0.540 29.177 29.700 0.027 0.000 0.743 45 E HN 0.338 nan 8.360 nan 0.000 0.453 46 L N 1.966 123.208 121.223 0.031 0.000 2.017 46 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 46 L C 1.549 178.425 176.870 0.010 0.000 1.073 46 L CA 1.968 56.827 54.840 0.030 0.000 0.745 46 L CB -0.597 41.474 42.059 0.020 0.000 0.894 46 L HN -0.086 nan 8.230 nan 0.000 0.432 47 D N -0.306 120.095 120.400 0.003 0.000 2.123 47 D HA -0.242 4.397 4.640 -0.001 0.000 0.196 47 D C 2.133 178.433 176.300 0.001 0.000 0.992 47 D CA 1.556 55.555 54.000 -0.001 0.000 0.833 47 D CB -0.131 40.666 40.800 -0.004 0.000 0.954 47 D HN 0.430 nan 8.370 nan 0.000 0.455 48 K N 0.667 121.070 120.400 0.005 0.000 2.057 48 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 48 K C 1.982 178.587 176.600 0.008 0.000 1.049 48 K CA 1.309 57.601 56.287 0.008 0.000 0.931 48 K CB -0.025 32.482 32.500 0.011 0.000 0.714 48 K HN 0.033 nan 8.250 nan 0.000 0.440 49 A N 1.192 124.019 122.820 0.012 0.000 1.898 49 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 49 A C 1.997 179.562 177.584 -0.032 0.000 1.181 49 A CA 1.254 53.287 52.037 -0.008 0.000 0.620 49 A CB -0.340 18.644 19.000 -0.026 0.000 0.819 49 A HN 0.309 nan 8.150 nan 0.000 0.442 50 I N -1.406 119.148 120.570 -0.027 0.000 2.584 50 I HA 0.082 4.251 4.170 -0.001 0.000 0.255 50 I C 1.802 177.913 176.117 -0.011 0.000 1.145 50 I CA 1.424 62.711 61.300 -0.023 0.000 1.462 50 I CB -1.510 36.479 38.000 -0.017 0.000 1.102 50 I HN 0.541 nan 8.210 nan 0.000 0.433 51 G N 2.769 111.565 108.800 -0.007 0.000 2.142 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.225 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.225 51 G C 0.289 175.188 174.900 -0.003 0.000 1.015 51 G CA 0.388 45.486 45.100 -0.004 0.000 0.716 51 G HN 0.621 nan 8.290 nan 0.000 0.508 52 R N -2.120 118.379 120.500 -0.003 0.000 2.716 52 R HA 0.566 4.905 4.340 -0.001 0.000 0.271 52 R C -1.004 175.294 176.300 -0.003 0.000 1.028 52 R CA -1.127 54.972 56.100 -0.002 0.000 0.883 52 R CB 0.307 30.606 30.300 -0.002 0.000 1.250 52 R HN 0.015 nan 8.270 nan 0.000 0.465 53 N N 1.163 119.861 118.700 -0.003 0.000 2.402 53 N HA 0.018 4.757 4.740 -0.001 0.000 0.259 53 N C 0.372 175.880 175.510 -0.003 0.000 1.167 53 N CA 0.375 53.423 53.050 -0.004 0.000 0.949 53 N CB 1.290 39.774 38.487 -0.004 0.000 1.212 53 N HN 0.726 nan 8.380 nan 0.000 0.493 54 T N 0.127 114.679 114.554 -0.003 0.000 3.044 54 T HA 0.012 4.361 4.350 -0.001 0.000 0.255 54 T C 0.781 175.481 174.700 -0.001 0.000 1.073 54 T CA -0.061 62.039 62.100 -0.000 0.000 1.125 54 T CB -0.150 68.719 68.868 0.002 0.000 0.908 54 T HN 0.458 nan 8.240 nan 0.000 0.480 55 N N 1.576 120.272 118.700 -0.007 0.000 2.699 55 N HA -0.162 4.577 4.740 -0.001 0.000 0.256 55 N C 0.976 176.481 175.510 -0.007 0.000 0.993 55 N CA 1.297 54.340 53.050 -0.011 0.000 0.759 55 N CB -1.564 36.918 38.487 -0.008 0.000 0.906 55 N HN 1.120 nan 8.380 nan 0.000 0.541 56 G N -2.699 106.097 108.800 -0.008 0.000 2.179 56 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.260 56 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.260 56 G C -0.093 174.822 174.900 0.025 0.000 0.977 56 G CA 0.375 45.475 45.100 0.000 0.000 0.641 56 G HN 0.853 nan 8.290 nan 0.000 0.533 57 V N 1.857 121.784 119.914 0.023 0.000 2.638 57 V HA 0.779 4.898 4.120 -0.001 0.000 0.306 57 V C 0.398 176.508 176.094 0.027 0.000 1.052 57 V CA -0.431 61.887 62.300 0.031 0.000 0.885 57 V CB 1.841 33.679 31.823 0.025 0.000 0.999 57 V HN 0.759 nan 8.190 nan 0.000 0.424 58 I N 0.906 121.497 120.570 0.034 0.000 3.108 58 I HA 0.880 5.049 4.170 -0.001 0.000 0.312 58 I C 0.317 176.450 176.117 0.027 0.000 1.095 58 I CA -0.625 60.691 61.300 0.027 0.000 1.000 58 I CB 2.548 40.565 38.000 0.029 0.000 1.229 58 I HN 0.653 nan 8.210 nan 0.000 0.454 59 T N -0.782 113.785 114.554 0.021 0.000 2.847 59 T HA 0.270 4.619 4.350 -0.001 0.000 0.279 59 T C 0.791 175.505 174.700 0.024 0.000 0.984 59 T CA -0.425 61.686 62.100 0.019 0.000 0.988 59 T CB 1.658 70.534 68.868 0.013 0.000 1.040 59 T HN 0.907 nan 8.240 nan 0.000 0.528 60 K N 0.122 120.534 120.400 0.020 0.000 2.057 60 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 60 K C 1.501 178.119 176.600 0.031 0.000 1.049 60 K CA 1.746 58.047 56.287 0.023 0.000 0.931 60 K CB -0.343 32.165 32.500 0.013 0.000 0.714 60 K HN 0.604 nan 8.250 nan 0.000 0.440 61 D N 0.859 121.273 120.400 0.024 0.000 2.104 61 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 61 D C 1.719 178.038 176.300 0.033 0.000 0.994 61 D CA 1.361 55.376 54.000 0.025 0.000 0.830 61 D CB -0.091 40.717 40.800 0.014 0.000 0.959 61 D HN 0.377 nan 8.370 nan 0.000 0.452 62 E N 0.358 120.574 120.200 0.027 0.000 2.077 62 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 62 E C 2.105 178.728 176.600 0.038 0.000 0.989 62 E CA 0.990 57.404 56.400 0.023 0.000 0.800 62 E CB -0.068 29.640 29.700 0.013 0.000 0.746 62 E HN 0.208 nan 8.360 nan 0.000 0.452 63 A N 1.612 124.464 122.820 0.053 0.000 1.902 63 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 63 A C 2.001 179.673 177.584 0.146 0.000 1.181 63 A CA 1.328 53.414 52.037 0.082 0.000 0.623 63 A CB -0.321 18.722 19.000 0.071 0.000 0.818 63 A HN 0.089 nan 8.150 nan 0.000 0.443 64 E N -0.238 120.047 120.200 0.142 0.000 2.150 64 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 64 E C 1.977 178.703 176.600 0.211 0.000 0.985 64 E CA 1.260 57.795 56.400 0.224 0.000 0.814 64 E CB -0.255 29.532 29.700 0.144 0.000 0.752 64 E HN 0.737 nan 8.360 nan 0.000 0.466 65 K N 1.034 121.505 120.400 0.119 0.000 2.002 65 K HA -0.103 4.216 4.320 -0.001 0.000 0.209 65 K C 2.347 179.008 176.600 0.103 0.000 1.048 65 K CA 0.845 57.182 56.287 0.084 0.000 0.930 65 K CB -0.116 32.408 32.500 0.040 0.000 0.714 65 K HN 0.042 nan 8.250 nan 0.000 0.438 66 L N 0.369 121.643 121.223 0.084 0.000 2.079 66 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 66 L C 2.527 179.548 176.870 0.252 0.000 1.081 66 L CA 1.097 55.969 54.840 0.054 0.000 0.752 66 L CB -0.575 41.401 42.059 -0.137 0.000 0.896 66 L HN 0.242 nan 8.230 nan 0.000 0.433 67 F N 1.503 121.552 119.950 0.164 0.000 2.075 67 F HA -0.253 4.273 4.527 -0.001 0.000 0.297 67 F C 2.524 178.510 175.800 0.310 0.000 1.113 67 F CA 1.703 59.867 58.000 0.273 0.000 1.218 67 F CB -0.688 38.457 39.000 0.241 0.000 0.984 67 F HN 0.117 nan 8.300 nan 0.000 0.472 68 N N 0.648 119.455 118.700 0.179 0.000 2.104 68 N HA -0.226 4.513 4.740 -0.001 0.000 0.190 68 N C 1.859 177.437 175.510 0.113 0.000 1.024 68 N CA 1.881 55.023 53.050 0.153 0.000 0.853 68 N CB -0.374 38.174 38.487 0.102 0.000 1.008 68 N HN 0.545 nan 8.380 nan 0.000 0.424 69 Q N -0.126 119.743 119.800 0.114 0.000 2.084 69 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 69 Q C 1.300 177.362 176.000 0.102 0.000 0.978 69 Q CA 1.437 57.295 55.803 0.091 0.000 0.844 69 Q CB -0.064 28.721 28.738 0.079 0.000 0.898 69 Q HN 0.401 nan 8.270 nan 0.000 0.426 70 D N -0.134 120.371 120.400 0.174 0.000 2.117 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 70 D C 1.985 178.399 176.300 0.190 0.000 0.982 70 D CA 0.830 54.946 54.000 0.193 0.000 0.828 70 D CB -0.133 40.867 40.800 0.333 0.000 0.967 70 D HN 0.044 nan 8.370 nan 0.000 0.464 71 V N 1.134 121.113 119.914 0.110 0.000 2.307 71 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 71 V C 2.169 178.225 176.094 -0.063 0.000 1.045 71 V CA 1.737 63.982 62.300 -0.091 0.000 1.024 71 V CB -0.425 31.004 31.823 -0.657 0.000 0.651 71 V HN 0.080 nan 8.190 nan 0.000 0.449 72 D N 0.423 120.812 120.400 -0.020 0.000 2.106 72 D HA -0.183 4.456 4.640 -0.001 0.000 0.191 72 D C 2.155 178.451 176.300 -0.006 0.000 0.997 72 D CA 1.845 55.848 54.000 0.004 0.000 0.834 72 D CB -0.223 40.599 40.800 0.037 0.000 0.956 72 D HN 0.364 nan 8.370 nan 0.000 0.448 73 A N 0.396 123.221 122.820 0.007 0.000 1.933 73 A HA -0.006 4.313 4.320 -0.001 0.000 0.218 73 A C 2.351 179.918 177.584 -0.029 0.000 1.175 73 A CA 2.408 54.440 52.037 -0.008 0.000 0.628 73 A CB -0.898 18.101 19.000 -0.000 0.000 0.814 73 A HN 0.319 nan 8.150 nan 0.000 0.444 74 A N -0.538 122.273 122.820 -0.015 0.000 1.873 74 A HA 0.015 4.334 4.320 -0.001 0.000 0.215 74 A C 2.236 179.771 177.584 -0.082 0.000 1.186 74 A CA 1.754 53.776 52.037 -0.025 0.000 0.616 74 A CB -0.964 18.071 19.000 0.058 0.000 0.823 74 A HN 0.384 nan 8.150 nan 0.000 0.442 75 V N 0.087 119.945 119.914 -0.094 0.000 2.255 75 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 75 V C 2.642 178.632 176.094 -0.173 0.000 1.051 75 V CA 2.377 64.575 62.300 -0.171 0.000 1.018 75 V CB -0.881 30.880 31.823 -0.103 0.000 0.641 75 V HN 0.532 nan 8.190 nan 0.000 0.445 76 R N 0.157 120.600 120.500 -0.096 0.000 2.105 76 R HA -0.119 4.220 4.340 -0.001 0.000 0.239 76 R C 2.476 178.726 176.300 -0.084 0.000 1.135 76 R CA 1.483 57.538 56.100 -0.075 0.000 0.967 76 R CB -0.878 29.398 30.300 -0.040 0.000 0.861 76 R HN 0.610 nan 8.270 nan 0.000 0.442 77 G N 1.130 109.879 108.800 -0.084 0.000 2.418 77 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 77 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 77 G C 1.439 176.279 174.900 -0.099 0.000 1.158 77 G CA 0.665 45.718 45.100 -0.078 0.000 0.771 77 G HN 0.170 nan 8.290 nan 0.000 0.545 78 I N 0.471 120.949 120.570 -0.155 0.000 2.163 78 I HA -0.156 4.013 4.170 -0.001 0.000 0.243 78 I C 2.599 178.611 176.117 -0.176 0.000 1.085 78 I CA 0.843 62.023 61.300 -0.199 0.000 1.347 78 I CB -0.162 37.603 38.000 -0.391 0.000 1.044 78 I HN 0.122 nan 8.210 nan 0.000 0.408 79 L N -0.129 120.980 121.223 -0.190 0.000 2.275 79 L HA -0.124 4.215 4.340 -0.001 0.000 0.215 79 L C 2.260 179.097 176.870 -0.055 0.000 1.119 79 L CA 0.997 55.770 54.840 -0.111 0.000 0.790 79 L CB -0.431 41.571 42.059 -0.095 0.000 0.919 79 L HN 0.165 nan 8.230 nan 0.000 0.443 80 R N -0.708 119.758 120.500 -0.057 0.000 2.312 80 R HA 0.074 4.413 4.340 -0.001 0.000 0.205 80 R C 0.581 176.864 176.300 -0.028 0.000 0.904 80 R CA -0.155 55.924 56.100 -0.035 0.000 1.052 80 R CB 0.116 30.396 30.300 -0.033 0.000 1.014 80 R HN 0.146 nan 8.270 nan 0.000 0.503 81 N N 0.571 119.250 118.700 -0.034 0.000 2.426 81 N HA 0.105 4.844 4.740 -0.001 0.000 0.257 81 N C 0.398 175.903 175.510 -0.009 0.000 1.002 81 N CA 0.015 53.051 53.050 -0.023 0.000 0.942 81 N CB 1.692 40.162 38.487 -0.029 0.000 1.112 81 N HN 0.057 nan 8.380 nan 0.000 0.499 82 A N 4.587 127.406 122.820 -0.003 0.000 2.019 82 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 82 A C 1.811 179.401 177.584 0.010 0.000 1.164 82 A CA 1.312 53.352 52.037 0.005 0.000 0.644 82 A CB -0.059 18.943 19.000 0.004 0.000 0.805 82 A HN 0.751 nan 8.150 nan 0.000 0.449 83 K N -0.932 119.474 120.400 0.009 0.000 2.365 83 K HA 0.221 4.540 4.320 -0.001 0.000 0.197 83 K C 1.270 177.884 176.600 0.024 0.000 1.042 83 K CA 0.592 56.888 56.287 0.016 0.000 0.987 83 K CB 0.002 32.511 32.500 0.015 0.000 0.779 83 K HN 0.479 nan 8.250 nan 0.000 0.484 84 L N -0.070 121.166 121.223 0.021 0.000 2.500 84 L HA 0.090 4.429 4.340 -0.001 0.000 0.219 84 L C 2.308 179.220 176.870 0.069 0.000 1.057 84 L CA 0.129 54.990 54.840 0.035 0.000 0.854 84 L CB -0.131 41.930 42.059 0.004 0.000 1.078 84 L HN -0.018 nan 8.230 nan 0.000 0.480 85 K N 1.181 121.608 120.400 0.046 0.000 2.020 85 K HA -0.187 4.132 4.320 -0.001 0.000 0.212 85 K C -0.562 176.113 176.600 0.124 0.000 1.050 85 K CA 1.878 58.211 56.287 0.077 0.000 0.929 85 K CB -0.753 31.770 32.500 0.039 0.000 0.714 85 K HN 0.121 nan 8.250 nan 0.000 0.443 86 P HA -0.152 nan 4.420 nan 0.000 0.215 86 P C 1.468 178.819 177.300 0.085 0.000 1.157 86 P CA 1.167 64.310 63.100 0.071 0.000 0.868 86 P CB 0.013 31.739 31.700 0.042 0.000 0.788 87 V N -1.359 118.610 119.914 0.091 0.000 2.295 87 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 87 V C 2.374 178.552 176.094 0.139 0.000 1.049 87 V CA 1.801 64.156 62.300 0.092 0.000 1.024 87 V CB -1.562 30.305 31.823 0.073 0.000 0.648 87 V HN 0.022 nan 8.190 nan 0.000 0.447 88 Y N 1.555 121.887 120.300 0.055 0.000 2.128 88 Y HA -0.285 4.264 4.550 -0.003 0.000 0.284 88 Y C 2.404 178.341 175.900 0.061 0.000 1.154 88 Y CA 2.189 60.328 58.100 0.066 0.000 1.149 88 Y CB -0.361 38.127 38.460 0.047 0.000 0.976 88 Y HN 0.294 nan 8.280 nan 0.000 0.505 89 D N -0.759 119.740 120.400 0.165 0.000 2.178 89 D HA -0.169 4.470 4.640 -0.001 0.000 0.201 89 D C 2.402 178.705 176.300 0.005 0.000 0.980 89 D CA 1.587 55.630 54.000 0.071 0.000 0.842 89 D CB -0.465 40.398 40.800 0.106 0.000 0.948 89 D HN 0.496 nan 8.370 nan 0.000 0.472 90 S N -0.514 115.202 115.700 0.027 0.000 2.481 90 S HA -0.024 4.446 4.470 -0.001 0.000 0.231 90 S C 1.023 175.651 174.600 0.047 0.000 0.996 90 S CA -0.001 58.219 58.200 0.034 0.000 0.942 90 S CB -0.223 63.002 63.200 0.042 0.000 0.768 90 S HN 0.104 nan 8.310 nan 0.000 0.520 91 L N 2.989 124.215 121.223 0.004 0.000 2.399 91 L HA 0.366 4.705 4.340 -0.001 0.000 0.266 91 L C 0.552 177.383 176.870 -0.065 0.000 1.114 91 L CA -0.953 53.898 54.840 0.018 0.000 0.804 91 L CB 0.487 42.540 42.059 -0.010 0.000 1.146 91 L HN 0.365 nan 8.230 nan 0.000 0.451 92 D N 1.262 121.633 120.400 -0.048 0.000 2.371 92 D HA 0.047 4.687 4.640 -0.001 0.000 0.242 92 D C 0.763 176.975 176.300 -0.147 0.000 1.218 92 D CA -0.118 53.827 54.000 -0.090 0.000 0.945 92 D CB 1.433 42.174 40.800 -0.098 0.000 1.137 92 D HN 0.585 nan 8.370 nan 0.000 0.464 93 A N 1.042 123.792 122.820 -0.117 0.000 1.972 93 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 93 A C 2.327 179.835 177.584 -0.126 0.000 1.169 93 A CA 1.251 53.230 52.037 -0.097 0.000 0.635 93 A CB -0.730 18.259 19.000 -0.019 0.000 0.810 93 A HN 0.451 nan 8.150 nan 0.000 0.446 94 V N -0.127 119.650 119.914 -0.229 0.000 2.307 94 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 94 V C 2.570 178.346 176.094 -0.530 0.000 1.045 94 V CA 2.136 64.136 62.300 -0.501 0.000 1.024 94 V CB -0.781 30.599 31.823 -0.738 0.000 0.651 94 V HN 0.523 nan 8.190 nan 0.000 0.449 95 R N -0.342 119.919 120.500 -0.399 0.000 2.148 95 R HA -0.052 4.288 4.340 -0.001 0.000 0.227 95 R C 2.520 178.693 176.300 -0.212 0.000 1.103 95 R CA 0.929 56.828 56.100 -0.335 0.000 0.983 95 R CB -0.292 29.918 30.300 -0.149 0.000 0.874 95 R HN 0.471 nan 8.270 nan 0.000 0.451 96 R N 0.429 120.812 120.500 -0.195 0.000 2.091 96 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 96 R C 2.323 178.624 176.300 0.002 0.000 1.136 96 R CA 1.495 57.491 56.100 -0.174 0.000 0.959 96 R CB -0.356 29.714 30.300 -0.384 0.000 0.856 96 R HN 0.199 nan 8.270 nan 0.000 0.437 97 A N 1.178 123.953 122.820 -0.075 0.000 1.902 97 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 97 A C 2.380 179.893 177.584 -0.118 0.000 1.181 97 A CA 1.739 53.761 52.037 -0.026 0.000 0.623 97 A CB -0.699 18.374 19.000 0.121 0.000 0.818 97 A HN 0.413 nan 8.150 nan 0.000 0.443 98 A N -0.134 122.480 122.820 -0.344 0.000 1.908 98 A HA 0.100 4.419 4.320 -0.001 0.000 0.218 98 A C 2.512 179.906 177.584 -0.318 0.000 1.181 98 A CA 2.298 53.998 52.037 -0.562 0.000 0.627 98 A CB -1.041 17.111 19.000 -1.414 0.000 0.818 98 A HN 1.095 nan 8.150 nan 0.000 0.445 99 A N -0.086 122.699 122.820 -0.058 0.000 1.877 99 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 99 A C 2.114 179.777 177.584 0.132 0.000 1.186 99 A CA 1.564 53.766 52.037 0.275 0.000 0.620 99 A CB -0.635 18.625 19.000 0.433 0.000 0.822 99 A HN 0.501 nan 8.150 nan 0.000 0.443 100 I N 0.068 120.706 120.570 0.114 0.000 2.226 100 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 100 I C 2.502 178.653 176.117 0.057 0.000 1.100 100 I CA 1.336 62.673 61.300 0.063 0.000 1.374 100 I CB -0.482 37.538 38.000 0.034 0.000 1.057 100 I HN 0.414 nan 8.210 nan 0.000 0.413 101 N N 1.386 120.100 118.700 0.022 0.000 2.036 101 N HA -0.226 4.513 4.740 -0.001 0.000 0.195 101 N C 1.960 177.528 175.510 0.097 0.000 1.037 101 N CA 1.949 55.029 53.050 0.050 0.000 0.855 101 N CB -0.157 38.355 38.487 0.043 0.000 1.033 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N -0.038 119.562 119.600 0.001 0.000 2.080 102 M HA -0.157 4.322 4.480 -0.001 0.000 0.260 102 M C 2.264 178.487 176.300 -0.128 0.000 1.068 102 M CA 1.240 56.429 55.300 -0.185 0.000 1.109 102 M CB -0.270 32.094 32.600 -0.394 0.000 1.342 102 M HN -0.033 nan 8.290 nan 0.000 0.405 103 V N -0.207 119.678 119.914 -0.048 0.000 2.343 103 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 103 V C 2.107 178.224 176.094 0.039 0.000 1.051 103 V CA 1.825 64.108 62.300 -0.029 0.000 1.036 103 V CB -0.763 31.044 31.823 -0.027 0.000 0.654 103 V HN 0.355 nan 8.190 nan 0.000 0.451 104 F N 0.629 120.558 119.950 -0.036 0.000 2.091 104 F HA -0.282 4.244 4.527 -0.002 0.000 0.299 104 F C 2.609 178.424 175.800 0.025 0.000 1.103 104 F CA 2.498 60.502 58.000 0.008 0.000 1.228 104 F CB -0.188 38.838 39.000 0.042 0.000 0.984 104 F HN 0.137 nan 8.300 nan 0.000 0.477 105 Q N -0.548 119.420 119.800 0.280 0.000 2.049 105 Q HA -0.142 4.197 4.340 -0.001 0.000 0.198 105 Q C 1.897 177.946 176.000 0.081 0.000 0.971 105 Q CA 1.674 57.605 55.803 0.213 0.000 0.833 105 Q CB 0.008 28.899 28.738 0.254 0.000 0.896 105 Q HN 0.485 nan 8.270 nan 0.000 0.434 106 M N -0.951 118.651 119.600 0.004 0.000 2.379 106 M HA 0.245 4.724 4.480 -0.001 0.000 0.265 106 M C 0.576 176.859 176.300 -0.029 0.000 1.095 106 M CA 0.453 55.747 55.300 -0.011 0.000 1.075 106 M CB 1.588 34.143 32.600 -0.074 0.000 1.443 106 M HN 0.312 nan 8.290 nan 0.000 0.519 107 G N 1.320 110.087 108.800 -0.055 0.000 2.855 107 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.352 107 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.352 107 G C -0.054 174.815 174.900 -0.050 0.000 1.415 107 G CA -0.141 44.922 45.100 -0.061 0.000 0.871 107 G HN 0.476 nan 8.290 nan 0.000 0.543 108 E N -0.486 119.688 120.200 -0.044 0.000 2.152 108 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 108 E C 2.834 179.430 176.600 -0.006 0.000 0.983 108 E CA 1.802 58.184 56.400 -0.030 0.000 0.818 108 E CB -0.173 29.508 29.700 -0.032 0.000 0.758 108 E HN 0.804 nan 8.360 nan 0.000 0.467 109 T N -1.493 113.057 114.554 -0.005 0.000 2.788 109 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 109 T C 2.100 176.825 174.700 0.041 0.000 1.044 109 T CA 1.154 63.261 62.100 0.013 0.000 1.139 109 T CB -0.683 68.187 68.868 0.003 0.000 0.867 109 T HN 0.199 nan 8.240 nan 0.000 0.454 110 G N 1.423 110.247 108.800 0.038 0.000 2.432 110 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.219 110 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.219 110 G C 1.594 176.586 174.900 0.153 0.000 1.135 110 G CA 1.104 46.252 45.100 0.080 0.000 0.767 110 G HN 0.822 nan 8.290 nan 0.000 0.550 111 V N -2.207 117.758 119.914 0.085 0.000 3.649 111 V HA 0.583 4.702 4.120 -0.001 0.000 0.275 111 V C 2.494 178.737 176.094 0.248 0.000 1.281 111 V CA 0.727 63.119 62.300 0.152 0.000 1.143 111 V CB -0.079 31.682 31.823 -0.103 0.000 0.892 111 V HN 0.304 nan 8.190 nan 0.000 0.441 112 A N 1.742 124.652 122.820 0.151 0.000 1.978 112 A HA 0.036 4.355 4.320 -0.001 0.000 0.220 112 A C 2.180 179.816 177.584 0.086 0.000 1.170 112 A CA 1.833 53.927 52.037 0.094 0.000 0.636 112 A CB -1.064 17.966 19.000 0.051 0.000 0.810 112 A HN 0.777 nan 8.150 nan 0.000 0.448 113 G N -2.493 106.354 108.800 0.078 0.000 2.920 113 G HA2 0.175 4.134 3.960 -0.001 0.000 0.208 113 G HA3 0.175 4.134 3.960 -0.001 0.000 0.208 113 G C 0.604 175.402 174.900 -0.169 0.000 1.159 113 G CA 0.064 45.121 45.100 -0.071 0.000 0.784 113 G HN 0.413 nan 8.290 nan 0.000 0.535 114 F N 1.244 121.186 119.950 -0.014 0.000 2.664 114 F HA 0.168 4.693 4.527 -0.003 0.000 0.301 114 F C 2.291 178.073 175.800 -0.030 0.000 1.126 114 F CA 0.025 58.012 58.000 -0.022 0.000 1.373 114 F CB -0.046 38.925 39.000 -0.049 0.000 1.042 114 F HN -0.030 nan 8.300 nan 0.000 0.535 115 T N -0.318 114.283 114.554 0.079 0.000 2.653 115 T HA -0.254 4.095 4.350 -0.001 0.000 0.268 115 T C 1.929 176.642 174.700 0.022 0.000 1.035 115 T CA 1.855 63.979 62.100 0.041 0.000 1.154 115 T CB -0.174 68.702 68.868 0.013 0.000 0.862 115 T HN 0.287 nan 8.240 nan 0.000 0.441 116 N N 0.847 119.550 118.700 0.005 0.000 2.188 116 N HA 0.004 4.743 4.740 -0.001 0.000 0.184 116 N C 2.230 177.742 175.510 0.004 0.000 1.018 116 N CA 0.868 53.914 53.050 -0.007 0.000 0.858 116 N CB -0.560 37.913 38.487 -0.022 0.000 0.989 116 N HN 0.259 nan 8.380 nan 0.000 0.426 117 S N 1.380 117.106 115.700 0.042 0.000 2.370 117 S HA 0.009 4.478 4.470 -0.001 0.000 0.226 117 S C 2.135 176.729 174.600 -0.011 0.000 1.033 117 S CA 0.691 58.923 58.200 0.053 0.000 1.011 117 S CB -0.252 63.063 63.200 0.192 0.000 0.852 117 S HN 0.234 nan 8.310 nan 0.000 0.457 118 L N 0.866 122.095 121.223 0.010 0.000 2.046 118 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 118 L C 2.703 179.554 176.870 -0.032 0.000 1.077 118 L CA 1.420 56.247 54.840 -0.020 0.000 0.747 118 L CB -0.482 41.587 42.059 0.016 0.000 0.896 118 L HN 0.265 nan 8.230 nan 0.000 0.432 119 R N 0.320 120.804 120.500 -0.026 0.000 2.083 119 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 119 R C 2.354 178.609 176.300 -0.075 0.000 1.137 119 R CA 1.724 57.799 56.100 -0.042 0.000 0.951 119 R CB -0.182 30.098 30.300 -0.034 0.000 0.851 119 R HN 0.260 nan 8.270 nan 0.000 0.434 120 M N 0.335 119.889 119.600 -0.077 0.000 2.159 120 M HA -0.164 4.315 4.480 -0.001 0.000 0.263 120 M C 2.204 178.395 176.300 -0.182 0.000 1.063 120 M CA 1.487 56.718 55.300 -0.115 0.000 1.110 120 M CB -0.148 32.406 32.600 -0.077 0.000 1.374 120 M HN 0.206 nan 8.290 nan 0.000 0.411 121 L N -0.414 120.729 121.223 -0.133 0.000 2.056 121 L HA -0.231 4.108 4.340 -0.001 0.000 0.207 121 L C 2.634 179.416 176.870 -0.147 0.000 1.078 121 L CA 1.420 56.197 54.840 -0.105 0.000 0.749 121 L CB -0.661 41.353 42.059 -0.074 0.000 0.901 121 L HN 0.380 nan 8.230 nan 0.000 0.433 122 Q N -0.032 119.709 119.800 -0.098 0.000 2.124 122 Q HA -0.246 4.093 4.340 -0.001 0.000 0.202 122 Q C 2.109 178.019 176.000 -0.151 0.000 0.977 122 Q CA 1.447 57.203 55.803 -0.079 0.000 0.850 122 Q CB 0.073 28.787 28.738 -0.039 0.000 0.901 122 Q HN 0.519 nan 8.270 nan 0.000 0.429 123 Q N -0.025 119.654 119.800 -0.202 0.000 2.436 123 Q HA -0.038 4.301 4.340 -0.001 0.000 0.209 123 Q C -0.319 175.440 176.000 -0.402 0.000 0.965 123 Q CA 0.513 56.176 55.803 -0.234 0.000 0.910 123 Q CB 0.317 28.941 28.738 -0.189 0.000 0.980 123 Q HN 0.222 nan 8.270 nan 0.000 0.491 124 K N 0.209 120.191 120.400 -0.696 0.000 3.117 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.269 124 K C -0.739 175.073 176.600 -1.314 0.000 1.098 124 K CA 0.479 55.879 56.287 -1.479 0.000 0.785 124 K CB -1.333 30.637 32.500 -0.885 0.000 1.242 124 K HN 0.255 nan 8.250 nan 0.000 0.491 125 R N 0.317 120.350 120.500 -0.777 0.000 3.235 125 R HA 0.090 4.429 4.340 -0.001 0.000 0.232 125 R C 0.682 176.839 176.300 -0.238 0.000 1.475 125 R CA -0.261 55.589 56.100 -0.417 0.000 1.405 125 R CB -0.170 29.994 30.300 -0.228 0.000 1.266 125 R HN 0.296 nan 8.270 nan 0.000 0.650 126 W N 0.555 121.859 121.300 0.006 0.000 2.358 126 W HA -0.141 4.520 4.660 0.000 0.000 0.303 126 W C 1.280 177.815 176.519 0.026 0.000 1.208 126 W CA 0.300 57.658 57.345 0.022 0.000 1.274 126 W CB 0.062 29.542 29.460 0.034 0.000 1.138 126 W HN 0.379 nan 8.180 nan 0.000 0.515 127 D N 0.294 120.828 120.400 0.222 0.000 2.117 127 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 127 D C 1.788 178.139 176.300 0.085 0.000 0.982 127 D CA 1.443 55.525 54.000 0.135 0.000 0.828 127 D CB -0.467 40.390 40.800 0.094 0.000 0.967 127 D HN 0.238 nan 8.370 nan 0.000 0.464 128 E N 0.374 120.602 120.200 0.047 0.000 2.077 128 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 128 E C 2.090 178.707 176.600 0.028 0.000 0.989 128 E CA 1.017 57.427 56.400 0.017 0.000 0.800 128 E CB -0.073 29.616 29.700 -0.019 0.000 0.746 128 E HN 0.205 nan 8.360 nan 0.000 0.452 129 A N 1.461 124.307 122.820 0.043 0.000 1.883 129 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 129 A C 2.399 180.041 177.584 0.098 0.000 1.186 129 A CA 1.845 53.915 52.037 0.054 0.000 0.624 129 A CB -0.771 18.267 19.000 0.064 0.000 0.822 129 A HN 0.310 nan 8.150 nan 0.000 0.444 130 A N -0.637 122.266 122.820 0.138 0.000 1.902 130 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 130 A C 2.245 179.878 177.584 0.081 0.000 1.181 130 A CA 1.856 53.983 52.037 0.149 0.000 0.623 130 A CB -0.979 18.114 19.000 0.156 0.000 0.818 130 A HN 0.413 nan 8.150 nan 0.000 0.443 131 V N 1.114 121.054 119.914 0.043 0.000 2.295 131 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 131 V C 2.510 178.596 176.094 -0.014 0.000 1.049 131 V CA 2.171 64.467 62.300 -0.008 0.000 1.024 131 V CB -0.933 30.886 31.823 -0.007 0.000 0.648 131 V HN 0.747 nan 8.190 nan 0.000 0.447 132 N N 0.119 118.832 118.700 0.023 0.000 2.188 132 N HA -0.125 4.615 4.740 -0.001 0.000 0.184 132 N C 1.901 177.467 175.510 0.093 0.000 1.018 132 N CA 1.339 54.407 53.050 0.031 0.000 0.858 132 N CB -0.054 38.450 38.487 0.029 0.000 0.989 132 N HN 0.427 nan 8.380 nan 0.000 0.426 133 L N 0.823 122.156 121.223 0.183 0.000 2.083 133 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 133 L C 2.489 179.583 176.870 0.374 0.000 1.083 133 L CA 1.208 56.294 54.840 0.410 0.000 0.752 133 L CB -0.355 41.984 42.059 0.467 0.000 0.899 133 L HN 0.171 nan 8.230 nan 0.000 0.433 134 A N -0.585 122.258 122.820 0.039 0.000 2.119 134 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 134 A C 1.348 178.766 177.584 -0.277 0.000 1.153 134 A CA 0.730 52.527 52.037 -0.399 0.000 0.692 134 A CB -0.255 18.245 19.000 -0.832 0.000 0.799 134 A HN 0.249 nan 8.150 nan 0.000 0.458 135 K N 1.809 122.161 120.400 -0.079 0.000 2.502 135 K HA 0.229 4.548 4.320 -0.001 0.000 0.244 135 K C -0.616 175.995 176.600 0.018 0.000 1.249 135 K CA 0.236 56.499 56.287 -0.041 0.000 1.193 135 K CB -0.173 32.299 32.500 -0.048 0.000 1.674 135 K HN 0.513 nan 8.250 nan 0.000 0.302 136 S N -1.250 114.519 115.700 0.114 0.000 2.547 136 S HA 0.274 4.743 4.470 -0.001 0.000 0.270 136 S C 0.540 175.283 174.600 0.239 0.000 1.150 136 S CA -1.173 57.130 58.200 0.172 0.000 0.850 136 S CB 1.941 65.371 63.200 0.383 0.000 1.118 136 S HN 0.466 nan 8.310 nan 0.000 0.461 137 R N -0.030 120.594 120.500 0.206 0.000 2.103 137 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 137 R C 1.881 178.366 176.300 0.308 0.000 1.142 137 R CA 2.369 58.596 56.100 0.212 0.000 0.960 137 R CB -0.525 29.879 30.300 0.174 0.000 0.858 137 R HN 0.800 nan 8.270 nan 0.000 0.439 138 W N 0.659 122.099 121.300 0.233 0.000 2.301 138 W HA -0.338 4.322 4.660 -0.000 0.000 0.325 138 W C 1.960 178.615 176.519 0.227 0.000 1.250 138 W CA 2.095 59.592 57.345 0.254 0.000 1.261 138 W CB -1.191 28.496 29.460 0.379 0.000 1.157 138 W HN 0.235 nan 8.180 nan 0.000 0.473 139 Y N 1.514 121.769 120.300 -0.075 0.000 2.181 139 Y HA -0.280 4.270 4.550 -0.001 0.000 0.288 139 Y C 2.251 178.057 175.900 -0.156 0.000 1.146 139 Y CA 2.783 60.692 58.100 -0.317 0.000 1.164 139 Y CB -0.961 37.403 38.460 -0.160 0.000 0.982 139 Y HN 0.055 nan 8.280 nan 0.000 0.515 140 N N -0.591 118.168 118.700 0.100 0.000 2.142 140 N HA -0.180 4.559 4.740 -0.001 0.000 0.186 140 N C 1.701 177.179 175.510 -0.053 0.000 1.023 140 N CA 1.517 54.585 53.050 0.029 0.000 0.852 140 N CB -0.106 38.443 38.487 0.103 0.000 0.998 140 N HN 0.359 nan 8.380 nan 0.000 0.424 141 Q N -0.492 119.302 119.800 -0.011 0.000 2.137 141 Q HA 0.033 4.372 4.340 -0.001 0.000 0.198 141 Q C 0.510 176.474 176.000 -0.060 0.000 0.960 141 Q CA 1.114 56.911 55.803 -0.010 0.000 0.847 141 Q CB -0.161 28.611 28.738 0.056 0.000 0.915 141 Q HN 0.448 nan 8.270 nan 0.000 0.448 142 T N -1.674 112.807 114.554 -0.120 0.000 3.401 142 T HA 0.296 4.645 4.350 -0.001 0.000 0.341 142 T C -2.269 172.215 174.700 -0.359 0.000 1.674 142 T CA -1.632 60.368 62.100 -0.166 0.000 1.600 142 T CB 1.319 70.160 68.868 -0.045 0.000 0.974 142 T HN -0.098 nan 8.240 nan 0.000 0.672 143 P HA -0.078 nan 4.420 nan 0.000 0.216 143 P C 1.174 178.191 177.300 -0.472 0.000 1.153 143 P CA 1.072 63.760 63.100 -0.686 0.000 0.848 143 P CB 0.226 31.547 31.700 -0.631 0.000 0.787 144 N N -0.192 118.338 118.700 -0.284 0.000 2.120 144 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 144 N C 2.004 177.413 175.510 -0.168 0.000 1.024 144 N CA 0.949 53.882 53.050 -0.195 0.000 0.852 144 N CB -0.848 37.558 38.487 -0.136 0.000 1.003 144 N HN 0.154 nan 8.380 nan 0.000 0.424 145 R N 0.729 121.146 120.500 -0.137 0.000 2.075 145 R HA 0.018 4.357 4.340 -0.001 0.000 0.232 145 R C 1.921 178.182 176.300 -0.065 0.000 1.126 145 R CA 1.289 57.361 56.100 -0.046 0.000 0.963 145 R CB -0.224 30.109 30.300 0.054 0.000 0.858 145 R HN 0.181 nan 8.270 nan 0.000 0.435 146 A N 1.430 124.059 122.820 -0.319 0.000 1.908 146 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 146 A C 2.018 179.476 177.584 -0.209 0.000 1.181 146 A CA 1.642 53.302 52.037 -0.630 0.000 0.627 146 A CB -0.355 17.857 19.000 -1.314 0.000 0.818 146 A HN 0.345 nan 8.150 nan 0.000 0.445 147 K N -0.678 119.634 120.400 -0.146 0.000 2.063 147 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 147 K C 2.333 178.937 176.600 0.006 0.000 1.048 147 K CA 1.538 57.824 56.287 -0.003 0.000 0.928 147 K CB -0.191 32.289 32.500 -0.034 0.000 0.713 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.330 120.798 120.500 -0.052 0.000 2.066 148 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 148 R C 2.332 178.701 176.300 0.115 0.000 1.131 148 R CA 1.219 57.259 56.100 -0.100 0.000 0.955 148 R CB -0.399 29.667 30.300 -0.389 0.000 0.851 148 R HN 0.014 nan 8.270 nan 0.000 0.432 149 V N 1.414 121.460 119.914 0.219 0.000 2.358 149 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 149 V C 2.265 178.517 176.094 0.264 0.000 1.047 149 V CA 1.656 64.126 62.300 0.282 0.000 1.035 149 V CB -0.361 31.760 31.823 0.496 0.000 0.658 149 V HN 0.262 nan 8.190 nan 0.000 0.452 150 I N -0.040 120.740 120.570 0.349 0.000 2.226 150 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 150 I C 2.533 178.793 176.117 0.238 0.000 1.100 150 I CA 1.809 63.337 61.300 0.380 0.000 1.374 150 I CB -0.618 37.564 38.000 0.303 0.000 1.057 150 I HN 0.299 nan 8.210 nan 0.000 0.413 151 T N 0.032 114.667 114.554 0.135 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 151 T C 1.885 176.593 174.700 0.013 0.000 1.044 151 T CA 1.971 64.112 62.100 0.068 0.000 1.139 151 T CB -0.322 68.567 68.868 0.035 0.000 0.867 151 T HN 0.397 nan 8.240 nan 0.000 0.454 152 T N 1.687 116.234 114.554 -0.011 0.000 2.708 152 T HA -0.039 4.310 4.350 -0.001 0.000 0.266 152 T C 1.565 176.111 174.700 -0.256 0.000 1.037 152 T CA 0.993 62.980 62.100 -0.188 0.000 1.146 152 T CB -0.489 68.238 68.868 -0.234 0.000 0.865 152 T HN 0.255 nan 8.240 nan 0.000 0.435 153 F N 1.358 121.253 119.950 -0.090 0.000 2.171 153 F HA 0.057 4.584 4.527 -0.000 0.000 0.300 153 F C 2.567 178.252 175.800 -0.191 0.000 1.090 153 F CA 0.631 58.562 58.000 -0.114 0.000 1.293 153 F CB -0.444 38.601 39.000 0.075 0.000 1.013 153 F HN -0.001 nan 8.300 nan 0.000 0.486 154 R N -0.069 120.501 120.500 0.117 0.000 2.075 154 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 154 R C 2.113 178.326 176.300 -0.144 0.000 1.126 154 R CA 2.067 58.212 56.100 0.076 0.000 0.963 154 R CB -0.362 30.006 30.300 0.113 0.000 0.858 154 R HN 0.409 nan 8.270 nan 0.000 0.435 155 T N -4.386 110.052 114.554 -0.193 0.000 3.023 155 T HA 0.189 4.538 4.350 -0.001 0.000 0.249 155 T C 1.288 175.780 174.700 -0.346 0.000 1.050 155 T CA 0.513 62.481 62.100 -0.220 0.000 1.088 155 T CB 0.523 69.317 68.868 -0.125 0.000 0.946 155 T HN 0.383 nan 8.240 nan 0.000 0.480 156 G N 2.050 110.584 108.800 -0.443 0.000 2.198 156 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.260 156 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.260 156 G C 0.213 174.864 174.900 -0.415 0.000 1.025 156 G CA 0.811 45.626 45.100 -0.475 0.000 0.769 156 G HN 1.251 nan 8.290 nan 0.000 0.507 157 T N -4.663 109.667 114.554 -0.372 0.000 2.926 157 T HA 0.590 4.939 4.350 -0.001 0.000 0.289 157 T C 0.410 174.907 174.700 -0.339 0.000 1.054 157 T CA -0.606 61.312 62.100 -0.302 0.000 1.015 157 T CB 1.393 70.196 68.868 -0.109 0.000 1.167 157 T HN 0.291 nan 8.240 nan 0.000 0.526 158 W N 0.232 121.531 121.300 -0.001 0.000 3.325 158 W HA 0.256 4.915 4.660 -0.001 0.000 0.370 158 W C 0.836 177.417 176.519 0.102 0.000 1.169 158 W CA -0.581 56.797 57.345 0.056 0.000 1.874 158 W CB 0.064 29.536 29.460 0.019 0.000 1.076 158 W HN 0.735 nan 8.180 nan 0.000 0.684 159 D N 0.814 121.337 120.400 0.205 0.000 2.182 159 D HA -0.197 4.442 4.640 -0.001 0.000 0.201 159 D C 2.219 178.588 176.300 0.115 0.000 0.986 159 D CA 1.597 55.676 54.000 0.133 0.000 0.847 159 D CB -0.398 40.438 40.800 0.059 0.000 0.942 159 D HN 0.176 nan 8.370 nan 0.000 0.467 160 A N -0.806 122.083 122.820 0.117 0.000 2.168 160 A HA -0.100 4.220 4.320 -0.001 0.000 0.215 160 A C 1.074 178.543 177.584 -0.192 0.000 1.152 160 A CA 0.656 52.664 52.037 -0.048 0.000 0.716 160 A CB -0.436 18.495 19.000 -0.115 0.000 0.794 160 A HN 0.273 nan 8.150 nan 0.000 0.465 161 Y N -1.183 119.189 120.300 0.119 0.000 2.481 161 Y HA 0.302 4.851 4.550 -0.001 0.000 0.247 161 Y C 0.705 176.634 175.900 0.050 0.000 1.151 161 Y CA -0.409 57.746 58.100 0.092 0.000 1.238 161 Y CB 0.353 38.893 38.460 0.133 0.000 1.179 161 Y HN 0.037 nan 8.280 nan 0.000 0.524 162 K N 1.228 121.725 120.400 0.162 0.000 2.276 162 K HA 0.217 4.536 4.320 -0.001 0.000 0.283 162 K C 0.288 176.916 176.600 0.045 0.000 1.044 162 K CA 0.409 56.752 56.287 0.092 0.000 0.944 162 K CB 0.181 32.734 32.500 0.088 0.000 1.012 162 K HN 0.111 nan 8.250 nan 0.000 0.472 163 N N 0.940 119.658 118.700 0.031 0.000 2.961 163 N HA -0.172 4.567 4.740 -0.001 0.000 0.178 163 N C -0.764 174.751 175.510 0.009 0.000 1.186 163 N CA 1.429 54.487 53.050 0.012 0.000 1.024 163 N CB -1.264 37.225 38.487 0.002 0.000 0.976 163 N HN 0.413 nan 8.380 nan 0.000 0.558 164 L N 0.000 121.236 121.223 0.022 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.853 54.840 0.022 0.000 0.813 164 L CB 0.000 42.077 42.059 0.029 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502