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 3hwl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFCQD VDAAVRGILR NAKLKPVYDS LDCVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA XNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA 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 0.000 175.753 176.300 -0.911 0.000 1.140 1 M CA 0.000 54.800 55.300 -0.833 0.000 0.988 1 M CB 0.000 31.790 32.600 -1.350 0.000 1.302 2 N N 2.221 120.462 118.700 -0.767 0.000 3.106 2 N HA 0.485 5.224 4.740 -0.001 0.000 0.253 2 N C -0.104 175.232 175.510 -0.290 0.000 1.506 2 N CA -0.695 52.126 53.050 -0.382 0.000 0.876 2 N CB 0.266 38.703 38.487 -0.084 0.000 1.452 2 N HN 0.559 nan 8.380 nan 0.000 0.542 3 I N -0.384 120.153 120.570 -0.054 0.000 2.264 3 I HA 0.016 4.186 4.170 -0.001 0.000 0.248 3 I C 1.090 177.078 176.117 -0.215 0.000 1.111 3 I CA 1.425 62.651 61.300 -0.123 0.000 1.382 3 I CB -0.451 37.456 38.000 -0.155 0.000 1.060 3 I HN 0.594 nan 8.210 nan 0.000 0.418 4 F N 0.954 120.838 119.950 -0.111 0.000 2.113 4 F HA -0.146 4.381 4.527 -0.001 0.000 0.297 4 F C 2.509 178.353 175.800 0.073 0.000 1.103 4 F CA 1.794 59.786 58.000 -0.014 0.000 1.248 4 F CB -0.650 38.328 39.000 -0.038 0.000 0.999 4 F HN 0.099 nan 8.300 nan 0.000 0.475 5 E N -0.184 120.069 120.200 0.089 0.000 2.106 5 E HA -0.239 4.111 4.350 -0.001 0.000 0.192 5 E C 2.202 178.732 176.600 -0.117 0.000 0.984 5 E CA 1.119 57.500 56.400 -0.032 0.000 0.806 5 E CB -0.255 29.358 29.700 -0.145 0.000 0.750 5 E HN 0.428 nan 8.360 nan 0.000 0.458 6 M N 0.717 120.158 119.600 -0.266 0.000 2.067 6 M HA -0.186 4.294 4.480 -0.001 0.000 0.260 6 M C 2.128 178.335 176.300 -0.155 0.000 1.069 6 M CA 1.546 56.603 55.300 -0.405 0.000 1.117 6 M CB -0.008 32.275 32.600 -0.528 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.251 120.912 121.223 -0.100 0.000 2.141 7 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 7 L C 2.627 179.432 176.870 -0.109 0.000 1.094 7 L CA 0.913 55.691 54.840 -0.103 0.000 0.763 7 L CB -0.587 41.354 42.059 -0.198 0.000 0.908 7 L HN 0.330 nan 8.230 nan 0.000 0.437 8 R N 0.931 121.394 120.500 -0.063 0.000 2.096 8 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 8 R C 1.984 178.237 176.300 -0.078 0.000 1.127 8 R CA 1.670 57.668 56.100 -0.171 0.000 0.968 8 R CB -0.603 29.652 30.300 -0.074 0.000 0.861 8 R HN 0.278 nan 8.270 nan 0.000 0.440 9 I N 0.460 121.029 120.570 -0.003 0.000 2.179 9 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 9 I C 1.424 177.582 176.117 0.070 0.000 1.088 9 I CA 1.684 63.019 61.300 0.058 0.000 1.357 9 I CB -0.323 37.780 38.000 0.171 0.000 1.051 9 I HN 0.193 nan 8.210 nan 0.000 0.409 10 D N 0.294 120.756 120.400 0.104 0.000 2.224 10 D HA -0.122 4.517 4.640 -0.001 0.000 0.205 10 D C 2.011 178.354 176.300 0.071 0.000 0.965 10 D CA 1.014 55.083 54.000 0.116 0.000 0.852 10 D CB -0.037 40.865 40.800 0.169 0.000 0.947 10 D HN 0.344 nan 8.370 nan 0.000 0.494 11 E N -0.107 120.103 120.200 0.016 0.000 2.431 11 E HA 0.234 4.583 4.350 -0.001 0.000 0.200 11 E C 1.303 177.912 176.600 0.015 0.000 0.995 11 E CA 0.375 56.802 56.400 0.046 0.000 0.915 11 E CB 0.863 30.581 29.700 0.030 0.000 0.930 11 E HN 0.172 nan 8.360 nan 0.000 0.496 12 G N 1.677 110.450 108.800 -0.046 0.000 2.796 12 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.226 12 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.226 12 G C -0.917 173.928 174.900 -0.092 0.000 1.381 12 G CA -0.119 44.939 45.100 -0.070 0.000 0.867 12 G HN 0.179 nan 8.290 nan 0.000 0.552 13 L N -0.038 121.130 121.223 -0.092 0.000 2.441 13 L HA 0.866 5.206 4.340 -0.001 0.000 0.270 13 L C -0.111 176.717 176.870 -0.070 0.000 0.973 13 L CA -0.630 54.168 54.840 -0.069 0.000 0.842 13 L CB 1.614 43.633 42.059 -0.067 0.000 1.239 13 L HN 0.807 nan 8.230 nan 0.000 0.406 14 R N 5.372 125.855 120.500 -0.028 0.000 2.574 14 R HA 0.501 4.841 4.340 -0.001 0.000 0.288 14 R C -0.093 176.258 176.300 0.085 0.000 1.004 14 R CA -0.728 55.352 56.100 -0.033 0.000 0.895 14 R CB 1.963 32.121 30.300 -0.236 0.000 1.191 14 R HN 0.695 nan 8.270 nan 0.000 0.444 15 L N 1.487 122.746 121.223 0.060 0.000 2.607 15 L HA 0.233 4.572 4.340 -0.001 0.000 0.228 15 L C 0.159 177.081 176.870 0.088 0.000 1.123 15 L CA 0.647 55.529 54.840 0.070 0.000 0.890 15 L CB -0.050 42.032 42.059 0.038 0.000 1.103 15 L HN 0.352 nan 8.230 nan 0.000 0.468 16 K N 0.483 120.954 120.400 0.118 0.000 2.328 16 K HA 0.497 4.816 4.320 -0.001 0.000 0.246 16 K C -0.406 176.318 176.600 0.208 0.000 0.955 16 K CA -0.983 55.377 56.287 0.123 0.000 0.817 16 K CB 2.773 35.328 32.500 0.092 0.000 1.208 16 K HN -0.118 nan 8.250 nan 0.000 0.432 17 I N 3.120 123.779 120.570 0.148 0.000 2.752 17 I HA -0.100 4.070 4.170 -0.001 0.000 0.289 17 I C -0.214 176.058 176.117 0.258 0.000 1.197 17 I CA 0.474 61.863 61.300 0.147 0.000 1.432 17 I CB -0.307 37.713 38.000 0.034 0.000 1.359 17 I HN 0.548 nan 8.210 nan 0.000 0.571 18 Y N 4.325 124.725 120.300 0.167 0.000 2.677 18 Y HA 0.639 5.188 4.550 -0.001 0.000 0.334 18 Y C -1.170 174.837 175.900 0.179 0.000 1.154 18 Y CA -1.655 56.540 58.100 0.158 0.000 1.070 18 Y CB 0.894 39.410 38.460 0.093 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.475 19 K N 2.283 122.791 120.400 0.179 0.000 2.183 19 K HA 0.216 4.535 4.320 -0.001 0.000 0.274 19 K C -0.822 175.829 176.600 0.086 0.000 1.009 19 K CA -0.786 55.487 56.287 -0.024 0.000 0.888 19 K CB 0.920 33.369 32.500 -0.086 0.000 1.078 19 K HN 0.811 nan 8.250 nan 0.000 0.459 20 D N 0.674 121.050 120.400 -0.039 0.000 2.398 20 D HA -0.075 4.565 4.640 -0.001 0.000 0.264 20 D C 1.180 177.507 176.300 0.046 0.000 1.263 20 D CA -0.212 53.847 54.000 0.099 0.000 1.037 20 D CB -0.060 40.783 40.800 0.071 0.000 1.101 20 D HN 0.546 nan 8.370 nan 0.000 0.551 21 T N -3.232 111.360 114.554 0.064 0.000 2.962 21 T HA -0.119 4.230 4.350 -0.001 0.000 0.270 21 T C 1.045 175.705 174.700 -0.066 0.000 1.088 21 T CA 0.839 62.950 62.100 0.017 0.000 1.127 21 T CB -0.244 68.653 68.868 0.048 0.000 0.883 21 T HN 0.383 nan 8.240 nan 0.000 0.493 22 E N 0.879 120.997 120.200 -0.137 0.000 2.479 22 E HA 0.251 4.601 4.350 -0.001 0.000 0.193 22 E C 1.549 177.767 176.600 -0.635 0.000 1.049 22 E CA 0.506 56.700 56.400 -0.344 0.000 0.870 22 E CB 0.149 29.641 29.700 -0.345 0.000 0.944 22 E HN 0.746 nan 8.360 nan 0.000 0.492 23 G N 1.231 109.776 108.800 -0.425 0.000 2.141 23 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 23 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 23 G C -0.319 174.311 174.900 -0.450 0.000 0.982 23 G CA -0.044 44.813 45.100 -0.404 0.000 0.662 23 G HN 0.137 nan 8.290 nan 0.000 0.527 24 Y N -0.269 119.910 120.300 -0.202 0.000 2.361 24 Y HA 0.636 5.185 4.550 -0.001 0.000 0.332 24 Y C 0.724 176.461 175.900 -0.271 0.000 1.101 24 Y CA -2.164 55.788 58.100 -0.247 0.000 1.137 24 Y CB 0.517 38.898 38.460 -0.131 0.000 1.207 24 Y HN 0.161 nan 8.280 nan 0.000 0.463 25 Y N 1.451 121.793 120.300 0.071 0.000 2.620 25 Y HA 0.257 4.806 4.550 -0.001 0.000 0.330 25 Y C 0.698 176.514 175.900 -0.140 0.000 1.186 25 Y CA 0.287 58.353 58.100 -0.056 0.000 1.467 25 Y CB 0.120 38.567 38.460 -0.021 0.000 1.262 25 Y HN 0.497 nan 8.280 nan 0.000 0.550 26 T N 4.557 119.027 114.554 -0.140 0.000 2.868 26 T HA 0.685 5.034 4.350 -0.001 0.000 0.306 26 T C -1.272 173.242 174.700 -0.309 0.000 1.224 26 T CA -0.702 61.217 62.100 -0.302 0.000 1.012 26 T CB 1.970 70.509 68.868 -0.548 0.000 1.221 26 T HN 0.533 nan 8.240 nan 0.000 0.499 27 I N -0.132 120.432 120.570 -0.011 0.000 3.093 27 I HA 0.600 4.769 4.170 -0.001 0.000 0.308 27 I C 0.539 176.828 176.117 0.287 0.000 1.303 27 I CA 0.336 61.750 61.300 0.191 0.000 0.975 27 I CB 1.679 39.773 38.000 0.157 0.000 1.286 27 I HN 0.923 nan 8.210 nan 0.000 0.459 28 G N 4.554 113.518 108.800 0.274 0.000 2.514 28 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.265 28 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.265 28 G C -0.195 174.800 174.900 0.158 0.000 1.150 28 G CA 0.230 45.438 45.100 0.180 0.000 0.959 28 G HN 0.723 nan 8.290 nan 0.000 0.556 29 I N 2.725 123.348 120.570 0.087 0.000 2.318 29 I HA 0.475 4.644 4.170 -0.001 0.000 0.285 29 I C 1.396 177.619 176.117 0.177 0.000 1.127 29 I CA 0.712 61.967 61.300 -0.075 0.000 1.243 29 I CB 0.238 37.847 38.000 -0.651 0.000 1.498 29 I HN 1.827 nan 8.210 nan 0.000 0.535 30 G N 2.913 111.890 108.800 0.296 0.000 2.249 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G C 0.143 175.241 174.900 0.331 0.000 1.036 30 G CA 0.050 45.383 45.100 0.388 0.000 0.824 30 G HN 0.769 nan 8.290 nan 0.000 0.504 31 H N -0.384 118.797 119.070 0.184 0.000 3.004 31 H HA 0.504 5.059 4.556 -0.001 0.000 0.267 31 H C 0.645 175.980 175.328 0.012 0.000 1.165 31 H CA -0.820 55.279 56.048 0.086 0.000 1.450 31 H CB 0.385 30.209 29.762 0.103 0.000 1.488 31 H HN 0.353 nan 8.280 nan 0.000 0.478 32 L N 5.830 126.813 121.223 -0.400 0.000 2.462 32 L HA 0.074 4.413 4.340 -0.001 0.000 0.272 32 L C -0.065 176.562 176.870 -0.405 0.000 1.166 32 L CA 0.447 55.104 54.840 -0.304 0.000 0.880 32 L CB 0.245 42.160 42.059 -0.241 0.000 1.142 32 L HN 0.862 nan 8.230 nan 0.000 0.473 33 L N 3.148 124.276 121.223 -0.158 0.000 2.168 33 L HA 0.221 4.560 4.340 -0.001 0.000 0.203 33 L C 0.791 177.625 176.870 -0.060 0.000 1.078 33 L CA 0.844 55.649 54.840 -0.058 0.000 0.780 33 L CB -0.062 42.029 42.059 0.053 0.000 0.939 33 L HN 0.815 nan 8.230 nan 0.000 0.451 34 T N -1.984 112.540 114.554 -0.050 0.000 2.907 34 T HA 0.159 4.508 4.350 -0.001 0.000 0.344 34 T C -0.502 174.118 174.700 -0.135 0.000 1.675 34 T CA -0.665 61.393 62.100 -0.071 0.000 1.076 34 T CB 1.308 70.180 68.868 0.007 0.000 1.483 34 T HN -0.009 nan 8.240 nan 0.000 0.487 35 K N 1.160 121.396 120.400 -0.274 0.000 2.404 35 K HA 0.202 4.521 4.320 -0.001 0.000 0.194 35 K C 0.877 177.416 176.600 -0.102 0.000 1.023 35 K CA -0.093 55.893 56.287 -0.503 0.000 1.094 35 K CB 0.342 32.380 32.500 -0.770 0.000 0.841 35 K HN 0.458 nan 8.250 nan 0.000 0.523 36 S N 1.916 117.612 115.700 -0.006 0.000 2.549 36 S HA 0.074 4.543 4.470 -0.001 0.000 0.286 36 S C -1.834 172.865 174.600 0.166 0.000 1.314 36 S CA -1.305 56.939 58.200 0.073 0.000 1.062 36 S CB 0.730 63.969 63.200 0.065 0.000 0.865 36 S HN -0.053 nan 8.310 nan 0.000 0.498 37 P HA 0.043 nan 4.420 nan 0.000 0.234 37 P C -0.061 177.407 177.300 0.280 0.000 1.167 37 P CA 0.385 63.580 63.100 0.159 0.000 0.763 37 P CB 0.090 31.848 31.700 0.096 0.000 0.835 38 S N 0.034 115.877 115.700 0.239 0.000 2.430 38 S HA 0.184 4.653 4.470 -0.001 0.000 0.289 38 S C 0.990 175.630 174.600 0.067 0.000 1.143 38 S CA -0.717 57.575 58.200 0.154 0.000 1.067 38 S CB 0.087 63.329 63.200 0.070 0.000 0.964 38 S HN -0.127 nan 8.310 nan 0.000 0.485 39 L N 5.988 127.164 121.223 -0.079 0.000 2.083 39 L HA 0.011 4.351 4.340 -0.001 0.000 0.209 39 L C 1.883 178.592 176.870 -0.270 0.000 1.083 39 L CA 1.835 56.390 54.840 -0.474 0.000 0.752 39 L CB -0.799 41.050 42.059 -0.351 0.000 0.899 39 L HN 0.664 nan 8.230 nan 0.000 0.433 40 N N 0.119 118.746 118.700 -0.121 0.000 2.166 40 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 40 N C 1.845 177.316 175.510 -0.065 0.000 1.019 40 N CA 1.468 54.470 53.050 -0.079 0.000 0.856 40 N CB -0.379 38.085 38.487 -0.039 0.000 0.993 40 N HN 0.524 nan 8.380 nan 0.000 0.426 41 A N 0.898 123.692 122.820 -0.045 0.000 1.902 41 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 41 A C 2.354 179.917 177.584 -0.034 0.000 1.181 41 A CA 1.914 53.938 52.037 -0.021 0.000 0.623 41 A CB -0.780 18.227 19.000 0.011 0.000 0.818 41 A HN 0.314 nan 8.150 nan 0.000 0.443 42 A N -0.270 122.503 122.820 -0.079 0.000 1.902 42 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 42 A C 2.109 179.643 177.584 -0.083 0.000 1.181 42 A CA 1.809 53.792 52.037 -0.089 0.000 0.623 42 A CB -0.403 18.442 19.000 -0.259 0.000 0.818 42 A HN 0.540 nan 8.150 nan 0.000 0.443 43 K N -0.525 119.807 120.400 -0.113 0.000 2.097 43 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 43 K C 2.431 179.009 176.600 -0.036 0.000 1.050 43 K CA 1.326 57.570 56.287 -0.072 0.000 0.938 43 K CB -0.195 32.259 32.500 -0.078 0.000 0.718 43 K HN 0.440 nan 8.250 nan 0.000 0.442 44 S N 0.843 116.523 115.700 -0.032 0.000 2.368 44 S HA -0.135 4.334 4.470 -0.001 0.000 0.224 44 S C 1.773 176.370 174.600 -0.004 0.000 1.029 44 S CA 1.112 59.303 58.200 -0.016 0.000 0.988 44 S CB -0.071 63.120 63.200 -0.014 0.000 0.838 44 S HN 0.189 nan 8.310 nan 0.000 0.462 45 E N 0.935 121.135 120.200 0.001 0.000 2.110 45 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 45 E C 2.051 178.675 176.600 0.039 0.000 0.988 45 E CA 0.821 57.234 56.400 0.022 0.000 0.804 45 E CB -0.607 29.109 29.700 0.027 0.000 0.745 45 E HN 0.471 nan 8.360 nan 0.000 0.458 46 L N 1.878 123.119 121.223 0.030 0.000 2.017 46 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 46 L C 1.500 178.377 176.870 0.011 0.000 1.073 46 L CA 1.934 56.793 54.840 0.032 0.000 0.745 46 L CB -0.564 41.507 42.059 0.021 0.000 0.894 46 L HN -0.097 nan 8.230 nan 0.000 0.432 47 D N -0.236 120.166 120.400 0.003 0.000 2.123 47 D HA -0.245 4.394 4.640 -0.001 0.000 0.196 47 D C 2.114 178.414 176.300 0.000 0.000 0.992 47 D CA 1.561 55.560 54.000 -0.001 0.000 0.833 47 D CB -0.143 40.654 40.800 -0.005 0.000 0.954 47 D HN 0.447 nan 8.370 nan 0.000 0.455 48 K N 0.666 121.069 120.400 0.005 0.000 2.097 48 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 48 K C 1.963 178.567 176.600 0.007 0.000 1.050 48 K CA 1.269 57.560 56.287 0.006 0.000 0.938 48 K CB -0.017 32.489 32.500 0.010 0.000 0.718 48 K HN 0.034 nan 8.250 nan 0.000 0.442 49 A N 0.994 123.820 122.820 0.011 0.000 1.929 49 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 49 A C 1.921 179.488 177.584 -0.029 0.000 1.176 49 A CA 1.047 53.082 52.037 -0.004 0.000 0.628 49 A CB -0.230 18.766 19.000 -0.006 0.000 0.816 49 A HN 0.310 nan 8.150 nan 0.000 0.444 50 I N -1.611 118.945 120.570 -0.024 0.000 3.035 50 I HA 0.131 4.301 4.170 -0.001 0.000 0.271 50 I C 1.777 177.887 176.117 -0.011 0.000 1.190 50 I CA 1.316 62.602 61.300 -0.023 0.000 1.472 50 I CB -1.287 36.702 38.000 -0.018 0.000 1.116 50 I HN 0.511 nan 8.210 nan 0.000 0.443 51 G N 2.756 111.552 108.800 -0.007 0.000 2.132 51 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.228 51 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.228 51 G C 0.344 175.242 174.900 -0.004 0.000 1.000 51 G CA 0.404 45.501 45.100 -0.004 0.000 0.693 51 G HN 0.594 nan 8.290 nan 0.000 0.515 52 R N -2.004 118.494 120.500 -0.004 0.000 2.733 52 R HA 0.572 4.912 4.340 -0.001 0.000 0.272 52 R C -1.010 175.288 176.300 -0.003 0.000 1.029 52 R CA -1.042 55.056 56.100 -0.003 0.000 0.888 52 R CB 0.253 30.552 30.300 -0.002 0.000 1.251 52 R HN 0.030 nan 8.270 nan 0.000 0.464 53 N N 1.059 119.757 118.700 -0.003 0.000 2.402 53 N HA 0.018 4.757 4.740 -0.001 0.000 0.259 53 N C 0.355 175.863 175.510 -0.003 0.000 1.167 53 N CA 0.350 53.398 53.050 -0.004 0.000 0.949 53 N CB 1.218 39.703 38.487 -0.004 0.000 1.212 53 N HN 0.703 nan 8.380 nan 0.000 0.493 54 T N 0.175 114.727 114.554 -0.003 0.000 3.051 54 T HA 0.020 4.369 4.350 -0.001 0.000 0.255 54 T C 0.829 175.528 174.700 -0.001 0.000 1.085 54 T CA 0.059 62.159 62.100 -0.001 0.000 1.109 54 T CB -0.164 68.705 68.868 0.002 0.000 0.921 54 T HN 0.504 nan 8.240 nan 0.000 0.488 55 N N 1.252 119.948 118.700 -0.007 0.000 2.735 55 N HA -0.164 4.575 4.740 -0.001 0.000 0.248 55 N C 0.941 176.446 175.510 -0.008 0.000 1.083 55 N CA 1.410 54.454 53.050 -0.009 0.000 0.703 55 N CB -1.608 36.875 38.487 -0.006 0.000 1.005 55 N HN 1.178 nan 8.380 nan 0.000 0.550 56 G N -2.978 105.817 108.800 -0.009 0.000 2.159 56 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.256 56 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.256 56 G C -0.115 174.797 174.900 0.020 0.000 0.977 56 G CA 0.352 45.450 45.100 -0.004 0.000 0.652 56 G HN 0.921 nan 8.290 nan 0.000 0.531 57 V N 1.710 121.636 119.914 0.020 0.000 2.709 57 V HA 0.799 4.918 4.120 -0.001 0.000 0.308 57 V C 0.412 176.520 176.094 0.025 0.000 1.062 57 V CA -0.410 61.907 62.300 0.028 0.000 0.901 57 V CB 1.979 33.815 31.823 0.022 0.000 1.003 57 V HN 0.756 nan 8.190 nan 0.000 0.425 58 I N 0.716 121.305 120.570 0.032 0.000 3.108 58 I HA 0.882 5.052 4.170 -0.001 0.000 0.312 58 I C 0.201 176.332 176.117 0.024 0.000 1.095 58 I CA -0.650 60.665 61.300 0.025 0.000 1.000 58 I CB 2.546 40.561 38.000 0.026 0.000 1.229 58 I HN 0.659 nan 8.210 nan 0.000 0.454 59 T N -1.085 113.480 114.554 0.019 0.000 2.881 59 T HA 0.297 4.646 4.350 -0.001 0.000 0.278 59 T C 0.759 175.472 174.700 0.022 0.000 0.982 59 T CA -0.491 61.619 62.100 0.017 0.000 0.989 59 T CB 1.792 70.667 68.868 0.012 0.000 1.058 59 T HN 0.899 nan 8.240 nan 0.000 0.529 60 K N 0.135 120.546 120.400 0.018 0.000 2.063 60 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 60 K C 1.451 178.068 176.600 0.029 0.000 1.048 60 K CA 1.794 58.093 56.287 0.021 0.000 0.928 60 K CB -0.321 32.187 32.500 0.013 0.000 0.713 60 K HN 0.609 nan 8.250 nan 0.000 0.442 61 D N 0.795 121.208 120.400 0.022 0.000 2.104 61 D HA -0.158 4.482 4.640 -0.001 0.000 0.194 61 D C 1.697 178.016 176.300 0.032 0.000 0.994 61 D CA 1.320 55.335 54.000 0.024 0.000 0.830 61 D CB -0.078 40.731 40.800 0.014 0.000 0.959 61 D HN 0.379 nan 8.370 nan 0.000 0.452 62 E N 0.422 120.637 120.200 0.025 0.000 2.077 62 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 62 E C 2.102 178.722 176.600 0.032 0.000 0.989 62 E CA 0.951 57.363 56.400 0.020 0.000 0.800 62 E CB -0.066 29.640 29.700 0.009 0.000 0.746 62 E HN 0.202 nan 8.360 nan 0.000 0.452 63 A N 1.464 124.311 122.820 0.046 0.000 1.902 63 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 63 A C 1.913 179.576 177.584 0.133 0.000 1.181 63 A CA 1.535 53.615 52.037 0.072 0.000 0.623 63 A CB -0.386 18.651 19.000 0.061 0.000 0.818 63 A HN 0.163 nan 8.150 nan 0.000 0.443 64 E N -0.677 119.602 120.200 0.132 0.000 2.152 64 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 64 E C 2.051 178.779 176.600 0.213 0.000 0.983 64 E CA 1.109 57.639 56.400 0.216 0.000 0.818 64 E CB -0.070 29.715 29.700 0.142 0.000 0.758 64 E HN 0.649 nan 8.360 nan 0.000 0.467 65 K N 0.975 121.447 120.400 0.120 0.000 2.025 65 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 65 K C 2.089 178.751 176.600 0.103 0.000 1.049 65 K CA 0.847 57.187 56.287 0.088 0.000 0.933 65 K CB -0.009 32.514 32.500 0.039 0.000 0.714 65 K HN 0.071 nan 8.250 nan 0.000 0.438 66 L N 0.274 121.542 121.223 0.076 0.000 2.079 66 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 66 L C 2.429 179.448 176.870 0.247 0.000 1.081 66 L CA 0.928 55.789 54.840 0.035 0.000 0.752 66 L CB -0.497 41.449 42.059 -0.187 0.000 0.896 66 L HN 0.214 nan 8.230 nan 0.000 0.433 67 F N 0.339 120.384 119.950 0.158 0.000 2.102 67 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 67 F C 2.558 178.540 175.800 0.304 0.000 1.105 67 F CA 1.076 59.237 58.000 0.269 0.000 1.239 67 F CB -0.773 38.376 39.000 0.247 0.000 0.991 67 F HN 0.053 nan 8.300 nan 0.000 0.474 68 C N 0.538 119.972 119.300 0.223 0.000 2.413 68 C HA -0.235 4.224 4.460 -0.001 0.000 0.276 68 C C 2.782 177.837 174.990 0.108 0.000 1.236 68 C CA 1.502 60.625 59.018 0.175 0.000 1.735 68 C CB -1.297 26.520 27.740 0.129 0.000 2.031 68 C HN 0.549 nan 8.230 nan 0.000 0.474 69 Q N 0.159 120.024 119.800 0.109 0.000 2.124 69 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 69 Q C 1.654 177.701 176.000 0.078 0.000 0.977 69 Q CA 1.466 57.316 55.803 0.078 0.000 0.850 69 Q CB -0.225 28.554 28.738 0.068 0.000 0.901 69 Q HN 0.648 nan 8.270 nan 0.000 0.429 70 D N -0.125 120.359 120.400 0.140 0.000 2.149 70 D HA -0.086 4.553 4.640 -0.001 0.000 0.201 70 D C 1.949 178.326 176.300 0.128 0.000 0.972 70 D CA 0.704 54.778 54.000 0.122 0.000 0.835 70 D CB 0.043 40.976 40.800 0.222 0.000 0.966 70 D HN 0.031 nan 8.370 nan 0.000 0.476 71 V N 1.202 121.162 119.914 0.077 0.000 2.358 71 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 71 V C 2.194 178.246 176.094 -0.070 0.000 1.047 71 V CA 1.558 63.804 62.300 -0.091 0.000 1.035 71 V CB -0.369 31.070 31.823 -0.640 0.000 0.658 71 V HN 0.124 nan 8.190 nan 0.000 0.452 72 D N 0.691 121.072 120.400 -0.033 0.000 2.116 72 D HA -0.199 4.441 4.640 -0.001 0.000 0.193 72 D C 2.161 178.446 176.300 -0.025 0.000 0.998 72 D CA 1.925 55.918 54.000 -0.011 0.000 0.836 72 D CB -0.053 40.759 40.800 0.020 0.000 0.951 72 D HN 0.378 nan 8.370 nan 0.000 0.449 73 A N 0.644 123.453 122.820 -0.018 0.000 1.933 73 A HA 0.010 4.330 4.320 -0.001 0.000 0.218 73 A C 2.414 179.964 177.584 -0.056 0.000 1.175 73 A CA 2.408 54.423 52.037 -0.037 0.000 0.628 73 A CB -0.818 18.159 19.000 -0.038 0.000 0.814 73 A HN 0.331 nan 8.150 nan 0.000 0.444 74 A N -0.546 122.250 122.820 -0.041 0.000 1.898 74 A HA 0.025 4.344 4.320 -0.001 0.000 0.216 74 A C 2.217 179.749 177.584 -0.085 0.000 1.181 74 A CA 1.733 53.745 52.037 -0.041 0.000 0.620 74 A CB -0.876 18.154 19.000 0.050 0.000 0.819 74 A HN 0.386 nan 8.150 nan 0.000 0.442 75 V N 0.180 120.036 119.914 -0.097 0.000 2.295 75 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 75 V C 2.615 178.600 176.094 -0.181 0.000 1.049 75 V CA 2.139 64.337 62.300 -0.170 0.000 1.024 75 V CB -0.859 30.891 31.823 -0.122 0.000 0.648 75 V HN 0.505 nan 8.190 nan 0.000 0.447 76 R N 0.229 120.662 120.500 -0.112 0.000 2.096 76 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 76 R C 2.478 178.717 176.300 -0.102 0.000 1.127 76 R CA 1.513 57.556 56.100 -0.094 0.000 0.968 76 R CB -0.855 29.409 30.300 -0.059 0.000 0.861 76 R HN 0.605 nan 8.270 nan 0.000 0.440 77 G N 1.264 110.003 108.800 -0.101 0.000 2.418 77 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 77 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 77 G C 1.478 176.310 174.900 -0.114 0.000 1.158 77 G CA 0.493 45.535 45.100 -0.096 0.000 0.771 77 G HN 0.154 nan 8.290 nan 0.000 0.545 78 I N 0.426 120.901 120.570 -0.158 0.000 2.179 78 I HA -0.147 4.022 4.170 -0.001 0.000 0.242 78 I C 2.681 178.686 176.117 -0.185 0.000 1.088 78 I CA 0.819 62.003 61.300 -0.193 0.000 1.357 78 I CB -0.185 37.614 38.000 -0.335 0.000 1.051 78 I HN 0.114 nan 8.210 nan 0.000 0.409 79 L N 0.435 121.528 121.223 -0.217 0.000 2.191 79 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 79 L C 3.006 179.830 176.870 -0.077 0.000 1.103 79 L CA 1.356 56.109 54.840 -0.145 0.000 0.769 79 L CB -0.800 41.179 42.059 -0.134 0.000 0.908 79 L HN 0.259 nan 8.230 nan 0.000 0.438 80 R N -0.251 120.205 120.500 -0.074 0.000 2.297 80 R HA 0.058 4.397 4.340 -0.001 0.000 0.197 80 R C 0.871 177.146 176.300 -0.042 0.000 0.943 80 R CA 0.371 56.441 56.100 -0.049 0.000 1.038 80 R CB -0.917 29.354 30.300 -0.048 0.000 0.957 80 R HN 0.320 nan 8.270 nan 0.000 0.484 81 N N 0.428 119.099 118.700 -0.049 0.000 2.426 81 N HA 0.319 5.059 4.740 -0.001 0.000 0.275 81 N C 0.862 176.358 175.510 -0.022 0.000 1.019 81 N CA 0.500 53.527 53.050 -0.039 0.000 0.941 81 N CB 1.773 40.230 38.487 -0.050 0.000 1.123 81 N HN 0.184 nan 8.380 nan 0.000 0.486 82 A N 4.433 127.244 122.820 -0.015 0.000 2.019 82 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 82 A C 1.822 179.406 177.584 0.000 0.000 1.164 82 A CA 1.185 53.219 52.037 -0.005 0.000 0.644 82 A CB -0.001 18.996 19.000 -0.005 0.000 0.805 82 A HN 0.632 nan 8.150 nan 0.000 0.449 83 K N -0.375 120.022 120.400 -0.004 0.000 2.166 83 K HA 0.205 4.525 4.320 -0.001 0.000 0.201 83 K C 1.772 178.378 176.600 0.009 0.000 1.052 83 K CA 0.739 57.027 56.287 0.002 0.000 0.969 83 K CB -0.516 31.982 32.500 -0.003 0.000 0.761 83 K HN 0.525 nan 8.250 nan 0.000 0.459 84 L N 0.761 121.984 121.223 0.000 0.000 2.162 84 L HA 0.036 4.375 4.340 -0.001 0.000 0.205 84 L C 2.605 179.510 176.870 0.058 0.000 1.086 84 L CA 0.721 55.571 54.840 0.017 0.000 0.778 84 L CB -0.319 41.727 42.059 -0.021 0.000 0.928 84 L HN 0.111 nan 8.230 nan 0.000 0.446 85 K N 0.604 121.024 120.400 0.034 0.000 2.032 85 K HA -0.179 4.140 4.320 -0.001 0.000 0.209 85 K C -0.523 176.148 176.600 0.118 0.000 1.048 85 K CA 1.676 58.004 56.287 0.068 0.000 0.927 85 K CB -0.746 31.771 32.500 0.029 0.000 0.712 85 K HN 0.150 nan 8.250 nan 0.000 0.441 86 P HA -0.141 nan 4.420 nan 0.000 0.215 86 P C 1.398 178.749 177.300 0.086 0.000 1.153 86 P CA 1.060 64.202 63.100 0.069 0.000 0.853 86 P CB 0.028 31.753 31.700 0.041 0.000 0.788 87 V N -1.294 118.677 119.914 0.095 0.000 2.307 87 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 87 V C 2.402 178.588 176.094 0.154 0.000 1.045 87 V CA 1.716 64.079 62.300 0.105 0.000 1.024 87 V CB -1.522 30.355 31.823 0.090 0.000 0.651 87 V HN 0.018 nan 8.190 nan 0.000 0.449 88 Y N 1.492 121.827 120.300 0.058 0.000 2.128 88 Y HA -0.286 4.263 4.550 -0.003 0.000 0.284 88 Y C 2.410 178.345 175.900 0.059 0.000 1.154 88 Y CA 2.158 60.297 58.100 0.064 0.000 1.149 88 Y CB -0.276 38.209 38.460 0.042 0.000 0.976 88 Y HN 0.295 nan 8.280 nan 0.000 0.505 89 D N -0.690 119.813 120.400 0.172 0.000 2.182 89 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 89 D C 2.365 178.671 176.300 0.010 0.000 0.986 89 D CA 1.614 55.660 54.000 0.076 0.000 0.847 89 D CB -0.428 40.435 40.800 0.106 0.000 0.942 89 D HN 0.495 nan 8.370 nan 0.000 0.467 90 S N -0.678 115.042 115.700 0.034 0.000 2.489 90 S HA 0.020 4.489 4.470 -0.001 0.000 0.228 90 S C 0.982 175.617 174.600 0.058 0.000 0.995 90 S CA -0.110 58.116 58.200 0.043 0.000 0.934 90 S CB -0.113 63.120 63.200 0.056 0.000 0.771 90 S HN 0.084 nan 8.310 nan 0.000 0.522 91 L N 2.850 124.080 121.223 0.012 0.000 2.399 91 L HA 0.407 4.746 4.340 -0.001 0.000 0.265 91 L C 0.531 177.358 176.870 -0.071 0.000 1.089 91 L CA -1.015 53.840 54.840 0.024 0.000 0.802 91 L CB 0.575 42.643 42.059 0.015 0.000 1.180 91 L HN 0.351 nan 8.230 nan 0.000 0.454 92 D N -0.341 120.021 120.400 -0.063 0.000 2.398 92 D HA -0.002 4.638 4.640 -0.001 0.000 0.247 92 D C 1.126 177.331 176.300 -0.157 0.000 1.227 92 D CA -0.389 53.549 54.000 -0.103 0.000 0.980 92 D CB 1.210 41.944 40.800 -0.110 0.000 1.106 92 D HN 0.778 nan 8.370 nan 0.000 0.493 93 C N -0.525 118.698 119.300 -0.129 0.000 2.425 93 C HA -0.081 4.378 4.460 -0.001 0.000 0.277 93 C C 2.588 177.492 174.990 -0.143 0.000 1.280 93 C CA 0.218 59.173 59.018 -0.105 0.000 1.744 93 C CB -1.314 26.411 27.740 -0.025 0.000 1.989 93 C HN 0.514 nan 8.230 nan 0.000 0.491 94 V N 1.538 121.298 119.914 -0.256 0.000 2.307 94 V HA -0.156 3.963 4.120 -0.001 0.000 0.245 94 V C 3.091 178.865 176.094 -0.532 0.000 1.045 94 V CA 2.340 64.314 62.300 -0.542 0.000 1.024 94 V CB -0.755 30.595 31.823 -0.787 0.000 0.651 94 V HN 0.529 nan 8.190 nan 0.000 0.449 95 R N -0.374 119.887 120.500 -0.398 0.000 2.115 95 R HA -0.053 4.286 4.340 -0.001 0.000 0.226 95 R C 2.508 178.698 176.300 -0.183 0.000 1.100 95 R CA 0.935 56.841 56.100 -0.324 0.000 0.980 95 R CB -0.310 29.886 30.300 -0.175 0.000 0.875 95 R HN 0.469 nan 8.270 nan 0.000 0.445 96 R N 0.555 120.957 120.500 -0.164 0.000 2.091 96 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 96 R C 2.345 178.654 176.300 0.015 0.000 1.136 96 R CA 1.557 57.590 56.100 -0.111 0.000 0.959 96 R CB -0.423 29.681 30.300 -0.327 0.000 0.856 96 R HN 0.207 nan 8.270 nan 0.000 0.437 97 A N 1.180 123.964 122.820 -0.060 0.000 1.908 97 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 97 A C 2.373 179.896 177.584 -0.102 0.000 1.181 97 A CA 1.793 53.823 52.037 -0.012 0.000 0.627 97 A CB -0.659 18.422 19.000 0.133 0.000 0.818 97 A HN 0.425 nan 8.150 nan 0.000 0.445 98 A N -0.806 121.818 122.820 -0.327 0.000 1.933 98 A HA -0.018 4.302 4.320 -0.001 0.000 0.218 98 A C 2.124 179.553 177.584 -0.258 0.000 1.175 98 A CA 1.706 53.422 52.037 -0.536 0.000 0.628 98 A CB -0.528 17.607 19.000 -1.443 0.000 0.814 98 A HN 0.615 nan 8.150 nan 0.000 0.444 99 L N -0.153 121.070 121.223 -0.001 0.000 2.056 99 L HA -0.033 4.307 4.340 -0.001 0.000 0.207 99 L C 2.201 179.155 176.870 0.140 0.000 1.078 99 L CA 1.508 56.520 54.840 0.286 0.000 0.749 99 L CB -0.375 41.921 42.059 0.395 0.000 0.901 99 L HN 0.428 nan 8.230 nan 0.000 0.433 100 I N -0.336 120.303 120.570 0.115 0.000 2.226 100 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 100 I C 2.391 178.554 176.117 0.077 0.000 1.100 100 I CA 1.380 62.724 61.300 0.074 0.000 1.374 100 I CB -0.634 37.396 38.000 0.049 0.000 1.057 100 I HN 0.431 nan 8.210 nan 0.000 0.413 101 N N 1.370 120.099 118.700 0.049 0.000 2.061 101 N HA -0.219 4.520 4.740 -0.001 0.000 0.193 101 N C 1.966 177.558 175.510 0.136 0.000 1.030 101 N CA 1.895 54.992 53.050 0.079 0.000 0.856 101 N CB -0.135 38.394 38.487 0.069 0.000 1.023 101 N HN 0.286 nan 8.380 nan 0.000 0.424 102 M N 0.005 119.644 119.600 0.065 0.000 2.108 102 M HA -0.147 4.332 4.480 -0.001 0.000 0.261 102 M C 2.240 178.488 176.300 -0.086 0.000 1.066 102 M CA 1.190 56.436 55.300 -0.090 0.000 1.107 102 M CB -0.239 32.225 32.600 -0.226 0.000 1.356 102 M HN -0.037 nan 8.290 nan 0.000 0.406 103 V N -0.229 119.666 119.914 -0.032 0.000 2.427 103 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 103 V C 2.104 178.210 176.094 0.021 0.000 1.051 103 V CA 1.692 63.964 62.300 -0.047 0.000 1.048 103 V CB -0.797 31.000 31.823 -0.044 0.000 0.666 103 V HN 0.357 nan 8.190 nan 0.000 0.456 104 F N 0.753 120.680 119.950 -0.038 0.000 2.126 104 F HA -0.246 4.280 4.527 -0.002 0.000 0.299 104 F C 2.549 178.363 175.800 0.024 0.000 1.096 104 F CA 2.415 60.416 58.000 0.003 0.000 1.255 104 F CB -0.176 38.846 39.000 0.037 0.000 0.997 104 F HN 0.135 nan 8.300 nan 0.000 0.479 105 Q N -0.609 119.371 119.800 0.301 0.000 2.096 105 Q HA -0.111 4.229 4.340 -0.001 0.000 0.197 105 Q C 1.923 177.973 176.000 0.083 0.000 0.964 105 Q CA 1.523 57.469 55.803 0.238 0.000 0.838 105 Q CB 0.032 28.942 28.738 0.288 0.000 0.906 105 Q HN 0.481 nan 8.270 nan 0.000 0.444 106 M N -1.055 118.538 119.600 -0.012 0.000 2.421 106 M HA 0.251 4.731 4.480 -0.001 0.000 0.258 106 M C 0.250 176.494 176.300 -0.094 0.000 1.122 106 M CA 0.495 55.759 55.300 -0.060 0.000 1.078 106 M CB 1.795 34.295 32.600 -0.166 0.000 1.380 106 M HN 0.284 nan 8.290 nan 0.000 0.499 107 G N 1.204 109.938 108.800 -0.110 0.000 2.690 107 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.686 107 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.686 107 G C 0.021 174.841 174.900 -0.134 0.000 1.277 107 G CA -0.078 44.951 45.100 -0.118 0.000 0.799 107 G HN 0.417 nan 8.290 nan 0.000 0.613 108 E N -0.420 119.711 120.200 -0.116 0.000 2.038 108 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 108 E C 2.434 178.963 176.600 -0.117 0.000 1.000 108 E CA 2.246 58.579 56.400 -0.113 0.000 0.803 108 E CB -0.258 29.387 29.700 -0.091 0.000 0.750 108 E HN 0.608 nan 8.360 nan 0.000 0.448 109 T N -0.038 114.460 114.554 -0.094 0.000 2.788 109 T HA -0.099 4.250 4.350 -0.001 0.000 0.268 109 T C 1.656 176.301 174.700 -0.092 0.000 1.044 109 T CA 1.123 63.178 62.100 -0.075 0.000 1.139 109 T CB -0.597 68.240 68.868 -0.050 0.000 0.867 109 T HN 0.441 nan 8.240 nan 0.000 0.454 110 G N 1.096 109.824 108.800 -0.119 0.000 2.446 110 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 110 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 110 G C 1.660 176.328 174.900 -0.387 0.000 1.168 110 G CA 1.059 46.069 45.100 -0.150 0.000 0.771 110 G HN 0.460 nan 8.290 nan 0.000 0.551 111 V N 1.370 120.990 119.914 -0.489 0.000 2.548 111 V HA 0.021 4.140 4.120 -0.001 0.000 0.249 111 V C 3.224 179.051 176.094 -0.446 0.000 1.055 111 V CA 1.586 63.426 62.300 -0.766 0.000 1.065 111 V CB -0.630 30.887 31.823 -0.510 0.000 0.681 111 V HN 0.456 nan 8.190 nan 0.000 0.462 112 A N 0.769 123.458 122.820 -0.218 0.000 2.125 112 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 112 A C 2.222 179.798 177.584 -0.015 0.000 1.156 112 A CA 1.567 53.549 52.037 -0.092 0.000 0.671 112 A CB -0.767 18.194 19.000 -0.065 0.000 0.794 112 A HN 0.548 nan 8.150 nan 0.000 0.459 113 G N -1.910 106.902 108.800 0.020 0.000 2.813 113 G HA2 0.180 4.139 3.960 -0.001 0.000 0.209 113 G HA3 0.180 4.139 3.960 -0.001 0.000 0.209 113 G C 0.232 175.318 174.900 0.311 0.000 1.150 113 G CA -0.162 45.024 45.100 0.144 0.000 0.785 113 G HN 0.320 nan 8.290 nan 0.000 0.535 114 F N 2.537 122.473 119.950 -0.023 0.000 2.666 114 F HA 0.227 4.752 4.527 -0.002 0.000 0.362 114 F C 1.882 177.666 175.800 -0.026 0.000 1.190 114 F CA -0.843 57.143 58.000 -0.023 0.000 1.328 114 F CB -0.837 38.139 39.000 -0.040 0.000 1.682 114 F HN -0.073 nan 8.300 nan 0.000 0.623 115 T N -0.408 114.228 114.554 0.138 0.000 2.720 115 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 115 T C 2.030 176.752 174.700 0.036 0.000 1.037 115 T CA 1.634 63.773 62.100 0.066 0.000 1.144 115 T CB 0.012 68.904 68.868 0.040 0.000 0.864 115 T HN 0.345 nan 8.240 nan 0.000 0.444 116 N N 1.000 119.711 118.700 0.018 0.000 2.142 116 N HA -0.006 4.733 4.740 -0.001 0.000 0.186 116 N C 2.230 177.734 175.510 -0.010 0.000 1.023 116 N CA 1.007 54.052 53.050 -0.008 0.000 0.852 116 N CB -0.477 37.994 38.487 -0.027 0.000 0.998 116 N HN 0.277 nan 8.380 nan 0.000 0.424 117 S N 1.529 117.234 115.700 0.007 0.000 2.368 117 S HA 0.035 4.504 4.470 -0.001 0.000 0.225 117 S C 2.190 176.779 174.600 -0.019 0.000 1.030 117 S CA 0.600 58.801 58.200 0.002 0.000 0.999 117 S CB -0.270 62.964 63.200 0.056 0.000 0.844 117 S HN 0.230 nan 8.310 nan 0.000 0.459 118 L N 1.061 122.293 121.223 0.015 0.000 2.083 118 L HA -0.115 4.224 4.340 -0.001 0.000 0.209 118 L C 2.771 179.628 176.870 -0.022 0.000 1.083 118 L CA 1.263 56.100 54.840 -0.006 0.000 0.752 118 L CB -0.463 41.609 42.059 0.021 0.000 0.899 118 L HN 0.266 nan 8.230 nan 0.000 0.433 119 R N 0.391 120.879 120.500 -0.021 0.000 2.073 119 R HA -0.170 4.169 4.340 -0.001 0.000 0.234 119 R C 2.334 178.593 176.300 -0.069 0.000 1.134 119 R CA 1.595 57.673 56.100 -0.037 0.000 0.952 119 R CB -0.161 30.121 30.300 -0.031 0.000 0.850 119 R HN 0.289 nan 8.270 nan 0.000 0.433 120 M N 0.470 120.026 119.600 -0.074 0.000 2.159 120 M HA -0.168 4.312 4.480 -0.001 0.000 0.263 120 M C 2.242 178.444 176.300 -0.164 0.000 1.063 120 M CA 1.472 56.705 55.300 -0.112 0.000 1.110 120 M CB -0.179 32.372 32.600 -0.082 0.000 1.374 120 M HN 0.186 nan 8.290 nan 0.000 0.411 121 L N -0.339 120.820 121.223 -0.107 0.000 2.017 121 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 121 L C 2.651 179.458 176.870 -0.105 0.000 1.073 121 L CA 1.396 56.202 54.840 -0.057 0.000 0.745 121 L CB -0.656 41.390 42.059 -0.021 0.000 0.894 121 L HN 0.306 nan 8.230 nan 0.000 0.432 122 Q N 0.174 119.931 119.800 -0.071 0.000 2.181 122 Q HA -0.253 4.087 4.340 -0.001 0.000 0.205 122 Q C 2.060 177.980 176.000 -0.133 0.000 0.980 122 Q CA 1.620 57.387 55.803 -0.060 0.000 0.862 122 Q CB -0.015 28.703 28.738 -0.034 0.000 0.905 122 Q HN 0.472 nan 8.270 nan 0.000 0.429 123 Q N -0.224 119.462 119.800 -0.190 0.000 2.451 123 Q HA 0.026 4.365 4.340 -0.001 0.000 0.206 123 Q C -0.354 175.413 176.000 -0.389 0.000 0.947 123 Q CA 0.360 56.029 55.803 -0.223 0.000 0.937 123 Q CB 0.367 28.996 28.738 -0.182 0.000 1.025 123 Q HN 0.248 nan 8.270 nan 0.000 0.511 124 K N 0.437 120.441 120.400 -0.659 0.000 3.117 124 K HA -0.199 4.121 4.320 -0.001 0.000 0.269 124 K C -0.793 175.036 176.600 -1.284 0.000 1.098 124 K CA 0.495 55.943 56.287 -1.399 0.000 0.785 124 K CB -1.212 30.781 32.500 -0.844 0.000 1.242 124 K HN 0.262 nan 8.250 nan 0.000 0.491 125 R N 0.234 120.274 120.500 -0.766 0.000 3.171 125 R HA 0.088 4.428 4.340 -0.001 0.000 0.241 125 R C 0.639 176.795 176.300 -0.240 0.000 1.421 125 R CA -0.280 55.566 56.100 -0.423 0.000 1.444 125 R CB -0.130 30.033 30.300 -0.229 0.000 1.247 125 R HN 0.297 nan 8.270 nan 0.000 0.636 126 W N 0.691 121.994 121.300 0.004 0.000 2.381 126 W HA -0.128 4.532 4.660 0.000 0.000 0.301 126 W C 1.227 177.760 176.519 0.022 0.000 1.205 126 W CA 0.313 57.670 57.345 0.020 0.000 1.285 126 W CB 0.070 29.552 29.460 0.037 0.000 1.133 126 W HN 0.392 nan 8.180 nan 0.000 0.521 127 D N 0.294 120.826 120.400 0.220 0.000 2.117 127 D HA -0.152 4.487 4.640 -0.001 0.000 0.198 127 D C 1.795 178.141 176.300 0.076 0.000 0.982 127 D CA 1.438 55.517 54.000 0.132 0.000 0.828 127 D CB -0.415 40.439 40.800 0.090 0.000 0.967 127 D HN 0.235 nan 8.370 nan 0.000 0.464 128 E N 0.436 120.659 120.200 0.038 0.000 2.051 128 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 128 E C 2.118 178.724 176.600 0.011 0.000 0.991 128 E CA 1.020 57.422 56.400 0.004 0.000 0.799 128 E CB -0.106 29.576 29.700 -0.030 0.000 0.748 128 E HN 0.212 nan 8.360 nan 0.000 0.449 129 A N 1.916 124.752 122.820 0.027 0.000 1.883 129 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 129 A C 1.648 179.270 177.584 0.062 0.000 1.186 129 A CA 1.302 53.356 52.037 0.030 0.000 0.624 129 A CB -0.772 18.257 19.000 0.047 0.000 0.822 129 A HN 0.303 nan 8.150 nan 0.000 0.444 133 L N 1.782 123.029 121.223 0.039 0.000 2.191 133 L HA 0.070 4.409 4.340 -0.001 0.000 0.212 133 L C 2.388 179.343 176.870 0.142 0.000 1.103 133 L CA 1.678 56.623 54.840 0.175 0.000 0.769 133 L CB -0.211 42.061 42.059 0.355 0.000 0.908 133 L HN 0.241 nan 8.230 nan 0.000 0.438 134 A N -0.527 122.226 122.820 -0.111 0.000 2.167 134 A HA -0.059 4.260 4.320 -0.001 0.000 0.214 134 A C 1.282 178.655 177.584 -0.353 0.000 1.151 134 A CA 0.479 52.193 52.037 -0.539 0.000 0.735 134 A CB -0.224 18.194 19.000 -0.971 0.000 0.802 134 A HN 0.256 nan 8.150 nan 0.000 0.467 135 K N 1.808 122.115 120.400 -0.154 0.000 2.751 135 K HA 0.213 4.533 4.320 -0.001 0.000 0.252 135 K C -0.514 176.057 176.600 -0.048 0.000 1.277 135 K CA 0.190 56.422 56.287 -0.092 0.000 1.226 135 K CB -0.174 32.273 32.500 -0.089 0.000 1.658 135 K HN 0.482 nan 8.250 nan 0.000 0.303 136 S N -1.317 114.407 115.700 0.040 0.000 2.556 136 S HA 0.301 4.771 4.470 -0.001 0.000 0.271 136 S C 0.560 175.270 174.600 0.182 0.000 1.135 136 S CA -1.158 57.095 58.200 0.089 0.000 0.858 136 S CB 2.182 65.494 63.200 0.186 0.000 1.114 136 S HN 0.418 nan 8.310 nan 0.000 0.468 137 R N -0.037 120.567 120.500 0.173 0.000 2.091 137 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 137 R C 1.854 178.316 176.300 0.269 0.000 1.136 137 R CA 2.116 58.328 56.100 0.187 0.000 0.959 137 R CB -0.474 29.928 30.300 0.169 0.000 0.856 137 R HN 0.814 nan 8.270 nan 0.000 0.437 138 W N 0.666 122.072 121.300 0.177 0.000 2.302 138 W HA -0.332 4.328 4.660 0.000 0.000 0.320 138 W C 1.906 178.539 176.519 0.191 0.000 1.241 138 W CA 2.068 59.538 57.345 0.209 0.000 1.264 138 W CB -1.080 28.567 29.460 0.312 0.000 1.154 138 W HN 0.218 nan 8.180 nan 0.000 0.483 139 Y N 1.416 121.651 120.300 -0.109 0.000 2.181 139 Y HA -0.225 4.325 4.550 -0.001 0.000 0.288 139 Y C 2.222 178.005 175.900 -0.195 0.000 1.146 139 Y CA 2.734 60.614 58.100 -0.366 0.000 1.164 139 Y CB -0.946 37.395 38.460 -0.197 0.000 0.982 139 Y HN 0.033 nan 8.280 nan 0.000 0.515 140 N N -0.620 118.119 118.700 0.065 0.000 2.188 140 N HA -0.167 4.572 4.740 -0.001 0.000 0.184 140 N C 1.622 177.084 175.510 -0.080 0.000 1.018 140 N CA 1.362 54.414 53.050 0.003 0.000 0.858 140 N CB -0.057 38.482 38.487 0.087 0.000 0.989 140 N HN 0.361 nan 8.380 nan 0.000 0.426 141 Q N -0.515 119.260 119.800 -0.041 0.000 2.212 141 Q HA 0.050 4.389 4.340 -0.001 0.000 0.199 141 Q C 0.421 176.372 176.000 -0.081 0.000 0.950 141 Q CA 1.001 56.785 55.803 -0.032 0.000 0.863 141 Q CB 0.097 28.858 28.738 0.039 0.000 0.944 141 Q HN 0.426 nan 8.270 nan 0.000 0.465 142 T N -2.003 112.456 114.554 -0.159 0.000 3.504 142 T HA 0.307 4.656 4.350 -0.001 0.000 0.286 142 T C -2.401 172.070 174.700 -0.381 0.000 1.530 142 T CA -1.578 60.407 62.100 -0.191 0.000 1.652 142 T CB 1.328 70.154 68.868 -0.071 0.000 0.895 142 T HN -0.136 nan 8.240 nan 0.000 0.674 143 P HA -0.047 nan 4.420 nan 0.000 0.216 143 P C 1.239 178.247 177.300 -0.488 0.000 1.153 143 P CA 1.027 63.701 63.100 -0.711 0.000 0.848 143 P CB 0.199 31.546 31.700 -0.589 0.000 0.787 144 N N -0.450 118.078 118.700 -0.287 0.000 2.142 144 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 144 N C 1.941 177.353 175.510 -0.164 0.000 1.023 144 N CA 0.843 53.777 53.050 -0.193 0.000 0.852 144 N CB -0.772 37.635 38.487 -0.132 0.000 0.998 144 N HN 0.095 nan 8.380 nan 0.000 0.424 145 R N 0.812 121.230 120.500 -0.138 0.000 2.066 145 R HA 0.015 4.354 4.340 -0.001 0.000 0.232 145 R C 1.861 178.126 176.300 -0.058 0.000 1.131 145 R CA 1.331 57.405 56.100 -0.043 0.000 0.955 145 R CB -0.273 30.055 30.300 0.048 0.000 0.851 145 R HN 0.184 nan 8.270 nan 0.000 0.432 146 A N 1.377 124.006 122.820 -0.318 0.000 1.933 146 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 146 A C 2.046 179.526 177.584 -0.175 0.000 1.175 146 A CA 1.568 53.241 52.037 -0.606 0.000 0.628 146 A CB -0.324 17.881 19.000 -1.324 0.000 0.814 146 A HN 0.337 nan 8.150 nan 0.000 0.444 147 K N -0.676 119.645 120.400 -0.132 0.000 2.097 147 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 147 K C 2.326 178.944 176.600 0.030 0.000 1.049 147 K CA 1.469 57.769 56.287 0.022 0.000 0.933 147 K CB -0.183 32.304 32.500 -0.021 0.000 0.717 147 K HN 0.408 nan 8.250 nan 0.000 0.442 148 R N 0.334 120.816 120.500 -0.031 0.000 2.081 148 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 148 R C 2.306 178.687 176.300 0.135 0.000 1.131 148 R CA 1.211 57.261 56.100 -0.083 0.000 0.960 148 R CB -0.347 29.740 30.300 -0.356 0.000 0.856 148 R HN 0.019 nan 8.270 nan 0.000 0.436 149 V N 1.301 121.367 119.914 0.253 0.000 2.358 149 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 149 V C 2.244 178.527 176.094 0.315 0.000 1.047 149 V CA 1.599 64.098 62.300 0.332 0.000 1.035 149 V CB -0.340 31.817 31.823 0.558 0.000 0.658 149 V HN 0.266 nan 8.190 nan 0.000 0.452 150 I N -0.017 120.794 120.570 0.402 0.000 2.286 150 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 150 I C 2.526 178.803 176.117 0.267 0.000 1.115 150 I CA 1.719 63.276 61.300 0.428 0.000 1.392 150 I CB -0.589 37.614 38.000 0.338 0.000 1.065 150 I HN 0.299 nan 8.210 nan 0.000 0.418 151 T N 0.068 114.718 114.554 0.160 0.000 2.788 151 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 151 T C 1.883 176.605 174.700 0.037 0.000 1.044 151 T CA 1.972 64.124 62.100 0.088 0.000 1.139 151 T CB -0.272 68.625 68.868 0.048 0.000 0.867 151 T HN 0.396 nan 8.240 nan 0.000 0.454 152 T N 1.536 116.102 114.554 0.019 0.000 2.777 152 T HA -0.009 4.340 4.350 -0.001 0.000 0.266 152 T C 1.550 176.109 174.700 -0.234 0.000 1.040 152 T CA 0.894 62.904 62.100 -0.151 0.000 1.141 152 T CB -0.438 68.320 68.868 -0.183 0.000 0.868 152 T HN 0.260 nan 8.240 nan 0.000 0.444 153 F N 1.394 121.304 119.950 -0.068 0.000 2.171 153 F HA 0.073 4.600 4.527 -0.000 0.000 0.300 153 F C 2.565 178.250 175.800 -0.190 0.000 1.090 153 F CA 0.648 58.580 58.000 -0.112 0.000 1.293 153 F CB -0.425 38.624 39.000 0.082 0.000 1.013 153 F HN -0.009 nan 8.300 nan 0.000 0.486 154 R N -0.064 120.515 120.500 0.132 0.000 2.075 154 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 154 R C 2.045 178.286 176.300 -0.099 0.000 1.126 154 R CA 2.031 58.186 56.100 0.092 0.000 0.963 154 R CB -0.333 30.042 30.300 0.125 0.000 0.858 154 R HN 0.409 nan 8.270 nan 0.000 0.435 155 T N -4.568 109.894 114.554 -0.154 0.000 3.015 155 T HA 0.203 4.552 4.350 -0.001 0.000 0.250 155 T C 1.267 175.786 174.700 -0.301 0.000 1.057 155 T CA 0.472 62.465 62.100 -0.180 0.000 1.066 155 T CB 0.636 69.445 68.868 -0.098 0.000 0.959 155 T HN 0.368 nan 8.240 nan 0.000 0.488 156 G N 2.008 110.566 108.800 -0.403 0.000 2.179 156 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.257 156 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.257 156 G C 0.220 174.878 174.900 -0.403 0.000 1.010 156 G CA 0.827 45.654 45.100 -0.456 0.000 0.736 156 G HN 1.258 nan 8.290 nan 0.000 0.513 157 T N -4.636 109.708 114.554 -0.350 0.000 2.907 157 T HA 0.588 4.938 4.350 -0.001 0.000 0.290 157 T C 0.369 174.888 174.700 -0.302 0.000 1.066 157 T CA -0.621 61.305 62.100 -0.290 0.000 1.012 157 T CB 1.380 70.189 68.868 -0.099 0.000 1.184 157 T HN 0.301 nan 8.240 nan 0.000 0.522 158 W N 0.346 121.654 121.300 0.014 0.000 3.305 158 W HA 0.256 4.915 4.660 -0.001 0.000 0.392 158 W C 0.808 177.393 176.519 0.110 0.000 1.121 158 W CA -0.630 56.761 57.345 0.076 0.000 1.909 158 W CB 0.094 29.581 29.460 0.044 0.000 1.065 158 W HN 0.737 nan 8.180 nan 0.000 0.714 159 D N 0.806 121.338 120.400 0.219 0.000 2.190 159 D HA -0.202 4.438 4.640 -0.001 0.000 0.200 159 D C 2.207 178.575 176.300 0.112 0.000 0.992 159 D CA 1.595 55.678 54.000 0.139 0.000 0.854 159 D CB -0.382 40.457 40.800 0.066 0.000 0.936 159 D HN 0.204 nan 8.370 nan 0.000 0.462 160 A N -0.755 122.127 122.820 0.105 0.000 2.168 160 A HA -0.103 4.216 4.320 -0.001 0.000 0.215 160 A C 1.226 178.670 177.584 -0.234 0.000 1.152 160 A CA 0.679 52.668 52.037 -0.080 0.000 0.716 160 A CB -0.438 18.466 19.000 -0.161 0.000 0.794 160 A HN 0.270 nan 8.150 nan 0.000 0.465 161 Y N -0.352 120.026 120.300 0.129 0.000 2.444 161 Y HA 0.249 4.798 4.550 -0.001 0.000 0.249 161 Y C 0.999 176.924 175.900 0.043 0.000 1.134 161 Y CA -0.073 58.081 58.100 0.090 0.000 1.261 161 Y CB 0.372 38.901 38.460 0.115 0.000 1.143 161 Y HN 0.105 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.496 120.400 0.160 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.560 32.500 0.100 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543