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 1l80_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAFI DATA SEQUENCE NLVFQMGETG IAGFTNSLRM LQQKRWDEAA VNLAKSRWYN 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 0.000 175.762 176.300 -0.896 0.000 1.140 1 M CA 0.000 54.793 55.300 -0.845 0.000 0.988 1 M CB 0.000 31.748 32.600 -1.420 0.000 1.302 2 N N 2.303 120.587 118.700 -0.694 0.000 2.972 2 N HA 0.523 5.263 4.740 -0.001 0.000 0.262 2 N C -0.043 175.303 175.510 -0.274 0.000 1.478 2 N CA -0.810 52.038 53.050 -0.338 0.000 0.841 2 N CB 0.362 38.814 38.487 -0.059 0.000 1.512 2 N HN 0.582 nan 8.380 nan 0.000 0.548 3 I N -0.318 120.202 120.570 -0.082 0.000 2.194 3 I HA -0.079 4.090 4.170 -0.001 0.000 0.246 3 I C 1.176 177.129 176.117 -0.272 0.000 1.093 3 I CA 1.465 62.662 61.300 -0.172 0.000 1.355 3 I CB -0.538 37.331 38.000 -0.218 0.000 1.046 3 I HN 0.609 nan 8.210 nan 0.000 0.413 4 F N 0.955 120.827 119.950 -0.130 0.000 2.075 4 F HA -0.198 4.328 4.527 -0.001 0.000 0.297 4 F C 2.544 178.385 175.800 0.069 0.000 1.113 4 F CA 2.015 59.980 58.000 -0.058 0.000 1.218 4 F CB -0.818 38.124 39.000 -0.098 0.000 0.984 4 F HN 0.109 nan 8.300 nan 0.000 0.472 5 E N -0.273 119.992 120.200 0.109 0.000 2.110 5 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 5 E C 2.193 178.734 176.600 -0.098 0.000 0.988 5 E CA 1.210 57.604 56.400 -0.010 0.000 0.804 5 E CB -0.247 29.373 29.700 -0.133 0.000 0.745 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.563 120.025 119.600 -0.228 0.000 2.077 6 M HA -0.164 4.315 4.480 -0.001 0.000 0.261 6 M C 2.082 178.290 176.300 -0.154 0.000 1.070 6 M CA 1.500 56.579 55.300 -0.368 0.000 1.125 6 M CB 0.017 32.344 32.600 -0.454 0.000 1.339 6 M HN 0.129 nan 8.290 nan 0.000 0.409 7 L N -0.118 121.046 121.223 -0.098 0.000 2.141 7 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 7 L C 2.617 179.444 176.870 -0.072 0.000 1.094 7 L CA 1.162 55.949 54.840 -0.090 0.000 0.763 7 L CB -0.586 41.352 42.059 -0.202 0.000 0.908 7 L HN 0.361 nan 8.230 nan 0.000 0.437 8 R N 0.758 121.250 120.500 -0.012 0.000 2.120 8 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 8 R C 2.019 178.292 176.300 -0.044 0.000 1.123 8 R CA 1.518 57.554 56.100 -0.106 0.000 0.975 8 R CB -0.380 29.904 30.300 -0.027 0.000 0.866 8 R HN 0.293 nan 8.270 nan 0.000 0.446 9 I N 0.380 120.963 120.570 0.021 0.000 2.286 9 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 9 I C 1.398 177.569 176.117 0.090 0.000 1.104 9 I CA 1.326 62.671 61.300 0.076 0.000 1.397 9 I CB -0.274 37.834 38.000 0.180 0.000 1.072 9 I HN 0.203 nan 8.210 nan 0.000 0.417 10 D N 0.539 121.013 120.400 0.124 0.000 2.144 10 D HA -0.137 4.502 4.640 -0.001 0.000 0.200 10 D C 2.060 178.410 176.300 0.083 0.000 0.978 10 D CA 1.131 55.210 54.000 0.131 0.000 0.833 10 D CB -0.039 40.873 40.800 0.186 0.000 0.961 10 D HN 0.345 nan 8.370 nan 0.000 0.470 11 E N 0.000 120.224 120.200 0.039 0.000 2.307 11 E HA 0.216 4.566 4.350 -0.001 0.000 0.195 11 E C 1.391 177.993 176.600 0.003 0.000 0.975 11 E CA 0.491 56.922 56.400 0.053 0.000 0.878 11 E CB 0.648 30.384 29.700 0.060 0.000 0.845 11 E HN 0.188 nan 8.360 nan 0.000 0.488 12 G N 1.682 110.453 108.800 -0.048 0.000 2.750 12 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.228 12 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.228 12 G C -0.887 173.950 174.900 -0.106 0.000 1.367 12 G CA -0.076 44.975 45.100 -0.081 0.000 0.871 12 G HN 0.199 nan 8.290 nan 0.000 0.560 13 L N -0.241 120.915 121.223 -0.111 0.000 2.438 13 L HA 0.883 5.222 4.340 -0.001 0.000 0.270 13 L C -0.160 176.652 176.870 -0.098 0.000 0.972 13 L CA -0.680 54.106 54.840 -0.090 0.000 0.831 13 L CB 1.812 43.824 42.059 -0.078 0.000 1.273 13 L HN 0.833 nan 8.230 nan 0.000 0.405 14 R N 5.409 125.871 120.500 -0.064 0.000 2.575 14 R HA 0.492 4.831 4.340 -0.001 0.000 0.293 14 R C -0.079 176.259 176.300 0.063 0.000 0.983 14 R CA -0.726 55.337 56.100 -0.062 0.000 0.887 14 R CB 1.917 32.064 30.300 -0.254 0.000 1.184 14 R HN 0.718 nan 8.270 nan 0.000 0.445 15 L N 1.173 122.423 121.223 0.046 0.000 2.592 15 L HA 0.187 4.526 4.340 -0.001 0.000 0.227 15 L C 0.434 177.353 176.870 0.081 0.000 1.127 15 L CA 0.426 55.302 54.840 0.060 0.000 0.884 15 L CB -0.080 41.998 42.059 0.031 0.000 1.065 15 L HN 0.353 nan 8.230 nan 0.000 0.457 16 K N 0.845 121.311 120.400 0.110 0.000 2.316 16 K HA 0.429 4.749 4.320 -0.001 0.000 0.251 16 K C -0.248 176.474 176.600 0.203 0.000 0.934 16 K CA -0.581 55.776 56.287 0.117 0.000 0.802 16 K CB 1.395 33.946 32.500 0.084 0.000 1.171 16 K HN -0.115 nan 8.250 nan 0.000 0.426 17 I N 5.362 126.022 120.570 0.150 0.000 2.996 17 I HA -0.100 4.070 4.170 -0.001 0.000 0.311 17 I C -0.140 176.134 176.117 0.262 0.000 1.219 17 I CA 0.757 62.148 61.300 0.152 0.000 1.452 17 I CB -0.317 37.704 38.000 0.035 0.000 1.319 17 I HN 0.658 nan 8.210 nan 0.000 0.564 18 Y N 4.468 124.866 120.300 0.164 0.000 2.677 18 Y HA 0.660 5.210 4.550 -0.001 0.000 0.334 18 Y C -1.134 174.870 175.900 0.173 0.000 1.154 18 Y CA -1.654 56.537 58.100 0.152 0.000 1.070 18 Y CB 0.925 39.437 38.460 0.087 0.000 1.294 18 Y HN 0.256 nan 8.280 nan 0.000 0.475 19 K N 1.956 122.440 120.400 0.141 0.000 2.159 19 K HA 0.237 4.556 4.320 -0.001 0.000 0.266 19 K C -0.881 175.743 176.600 0.041 0.000 0.975 19 K CA -0.830 55.417 56.287 -0.065 0.000 0.865 19 K CB 1.242 33.672 32.500 -0.117 0.000 1.087 19 K HN 0.854 nan 8.250 nan 0.000 0.446 20 D N 0.408 120.762 120.400 -0.077 0.000 2.376 20 D HA -0.077 4.562 4.640 -0.001 0.000 0.268 20 D C 1.197 177.507 176.300 0.016 0.000 1.252 20 D CA -0.122 53.913 54.000 0.058 0.000 1.041 20 D CB -0.082 40.746 40.800 0.046 0.000 1.109 20 D HN 0.557 nan 8.370 nan 0.000 0.552 21 T N -3.019 111.557 114.554 0.036 0.000 2.929 21 T HA -0.125 4.224 4.350 -0.001 0.000 0.271 21 T C 1.045 175.690 174.700 -0.091 0.000 1.085 21 T CA 0.918 63.014 62.100 -0.007 0.000 1.125 21 T CB -0.255 68.627 68.868 0.023 0.000 0.874 21 T HN 0.397 nan 8.240 nan 0.000 0.494 22 E N 0.800 120.893 120.200 -0.179 0.000 2.479 22 E HA 0.257 4.607 4.350 -0.001 0.000 0.193 22 E C 1.567 177.799 176.600 -0.613 0.000 1.049 22 E CA 0.545 56.725 56.400 -0.368 0.000 0.870 22 E CB 0.245 29.688 29.700 -0.428 0.000 0.944 22 E HN 0.743 nan 8.360 nan 0.000 0.492 23 G N 1.193 109.716 108.800 -0.462 0.000 2.141 23 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.231 23 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.231 23 G C -0.283 174.318 174.900 -0.497 0.000 0.984 23 G CA -0.170 44.675 45.100 -0.425 0.000 0.660 23 G HN 0.133 nan 8.290 nan 0.000 0.525 24 Y N -0.281 119.886 120.300 -0.222 0.000 2.320 24 Y HA 0.622 5.171 4.550 -0.001 0.000 0.324 24 Y C 0.750 176.466 175.900 -0.306 0.000 1.190 24 Y CA -1.804 56.132 58.100 -0.273 0.000 1.215 24 Y CB 0.423 38.791 38.460 -0.154 0.000 1.221 24 Y HN 0.151 nan 8.280 nan 0.000 0.486 25 Y N 1.503 121.840 120.300 0.061 0.000 2.569 25 Y HA 0.235 4.784 4.550 -0.001 0.000 0.332 25 Y C 0.639 176.442 175.900 -0.161 0.000 1.120 25 Y CA 0.010 58.067 58.100 -0.072 0.000 1.416 25 Y CB 0.041 38.485 38.460 -0.027 0.000 1.210 25 Y HN 0.534 nan 8.280 nan 0.000 0.528 26 T N 4.510 118.946 114.554 -0.196 0.000 2.865 26 T HA 0.740 5.090 4.350 -0.001 0.000 0.294 26 T C -1.202 173.310 174.700 -0.312 0.000 1.119 26 T CA -0.727 61.161 62.100 -0.353 0.000 1.007 26 T CB 2.126 70.600 68.868 -0.656 0.000 1.225 26 T HN 0.497 nan 8.240 nan 0.000 0.515 27 I N -0.586 119.986 120.570 0.003 0.000 3.066 27 I HA 0.554 4.724 4.170 -0.001 0.000 0.307 27 I C 0.495 176.811 176.117 0.332 0.000 1.366 27 I CA 0.304 61.752 61.300 0.246 0.000 0.972 27 I CB 1.617 39.720 38.000 0.172 0.000 1.307 27 I HN 0.916 nan 8.210 nan 0.000 0.470 28 G N 4.553 113.527 108.800 0.290 0.000 2.556 28 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.283 28 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.283 28 G C -0.111 174.883 174.900 0.155 0.000 1.177 28 G CA 0.336 45.544 45.100 0.179 0.000 0.978 28 G HN 0.740 nan 8.290 nan 0.000 0.554 29 I N 2.686 123.304 120.570 0.080 0.000 2.234 29 I HA 0.477 4.647 4.170 -0.001 0.000 0.287 29 I C 1.446 177.682 176.117 0.200 0.000 1.131 29 I CA 0.925 62.185 61.300 -0.067 0.000 1.335 29 I CB 0.161 37.765 38.000 -0.660 0.000 1.511 29 I HN 1.815 nan 8.210 nan 0.000 0.588 30 G N 2.393 111.382 108.800 0.315 0.000 2.160 30 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.251 30 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.251 30 G C 0.207 175.281 174.900 0.289 0.000 1.008 30 G CA -0.020 45.320 45.100 0.400 0.000 0.724 30 G HN 0.718 nan 8.290 nan 0.000 0.514 31 H N -0.190 118.985 119.070 0.175 0.000 3.004 31 H HA 0.511 5.067 4.556 -0.001 0.000 0.267 31 H C 0.737 176.064 175.328 -0.002 0.000 1.165 31 H CA -0.756 55.332 56.048 0.067 0.000 1.450 31 H CB 0.264 30.086 29.762 0.100 0.000 1.488 31 H HN 0.373 nan 8.280 nan 0.000 0.478 32 L N 5.524 126.469 121.223 -0.464 0.000 2.499 32 L HA 0.042 4.381 4.340 -0.001 0.000 0.273 32 L C -0.119 176.534 176.870 -0.361 0.000 1.195 32 L CA 0.530 55.175 54.840 -0.326 0.000 0.882 32 L CB 0.260 42.149 42.059 -0.282 0.000 1.133 32 L HN 0.855 nan 8.230 nan 0.000 0.483 33 L N 3.015 124.158 121.223 -0.133 0.000 2.269 33 L HA 0.255 4.595 4.340 -0.001 0.000 0.200 33 L C 0.822 177.661 176.870 -0.051 0.000 1.069 33 L CA 0.713 55.528 54.840 -0.042 0.000 0.804 33 L CB -0.017 42.073 42.059 0.052 0.000 0.987 33 L HN 0.792 nan 8.230 nan 0.000 0.468 34 T N -1.843 112.689 114.554 -0.037 0.000 2.830 34 T HA 0.220 4.570 4.350 -0.001 0.000 0.322 34 T C -0.449 174.174 174.700 -0.128 0.000 1.501 34 T CA -0.630 61.434 62.100 -0.060 0.000 1.036 34 T CB 1.615 70.498 68.868 0.026 0.000 1.379 34 T HN -0.023 nan 8.240 nan 0.000 0.493 35 K N 1.072 121.320 120.400 -0.253 0.000 2.374 35 K HA 0.215 4.535 4.320 -0.001 0.000 0.196 35 K C 0.947 177.506 176.600 -0.069 0.000 1.023 35 K CA -0.119 55.898 56.287 -0.450 0.000 1.103 35 K CB 0.439 32.532 32.500 -0.677 0.000 0.848 35 K HN 0.492 nan 8.250 nan 0.000 0.528 36 S N 1.359 117.069 115.700 0.017 0.000 2.593 36 S HA 0.142 4.612 4.470 -0.001 0.000 0.269 36 S C -1.837 172.872 174.600 0.182 0.000 1.334 36 S CA -1.252 56.999 58.200 0.085 0.000 1.015 36 S CB 0.793 64.033 63.200 0.066 0.000 0.912 36 S HN -0.118 nan 8.310 nan 0.000 0.541 37 P HA 0.138 nan 4.420 nan 0.000 0.235 37 P C 0.149 177.649 177.300 0.333 0.000 1.177 37 P CA 0.203 63.415 63.100 0.188 0.000 0.785 37 P CB -0.022 31.740 31.700 0.103 0.000 0.885 38 S N 0.506 116.345 115.700 0.231 0.000 2.481 38 S HA 0.115 4.584 4.470 -0.001 0.000 0.276 38 S C 1.104 175.721 174.600 0.029 0.000 1.247 38 S CA -0.584 57.698 58.200 0.137 0.000 1.053 38 S CB -0.079 63.156 63.200 0.058 0.000 0.925 38 S HN -0.122 nan 8.310 nan 0.000 0.491 39 L N 5.921 127.073 121.223 -0.119 0.000 2.362 39 L HA 0.084 4.423 4.340 -0.001 0.000 0.219 39 L C 1.691 178.394 176.870 -0.277 0.000 1.134 39 L CA 1.628 56.178 54.840 -0.483 0.000 0.807 39 L CB -0.512 41.352 42.059 -0.324 0.000 0.927 39 L HN 0.645 nan 8.230 nan 0.000 0.447 40 N N -0.251 118.372 118.700 -0.128 0.000 2.333 40 N HA 0.023 4.763 4.740 -0.001 0.000 0.178 40 N C 1.818 177.286 175.510 -0.071 0.000 1.018 40 N CA 1.117 54.115 53.050 -0.086 0.000 0.882 40 N CB -0.068 38.392 38.487 -0.045 0.000 0.984 40 N HN 0.455 nan 8.380 nan 0.000 0.434 41 A N 1.203 123.992 122.820 -0.051 0.000 1.933 41 A HA 0.012 4.331 4.320 -0.001 0.000 0.218 41 A C 2.340 179.897 177.584 -0.044 0.000 1.175 41 A CA 1.788 53.809 52.037 -0.026 0.000 0.628 41 A CB -0.557 18.448 19.000 0.009 0.000 0.814 41 A HN 0.301 nan 8.150 nan 0.000 0.444 42 A N -0.185 122.571 122.820 -0.106 0.000 1.898 42 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 42 A C 2.099 179.621 177.584 -0.103 0.000 1.181 42 A CA 1.734 53.694 52.037 -0.128 0.000 0.620 42 A CB -0.391 18.402 19.000 -0.345 0.000 0.819 42 A HN 0.517 nan 8.150 nan 0.000 0.442 43 K N -0.379 119.946 120.400 -0.124 0.000 2.097 43 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 43 K C 2.438 179.014 176.600 -0.041 0.000 1.049 43 K CA 1.326 57.567 56.287 -0.077 0.000 0.933 43 K CB -0.202 32.252 32.500 -0.077 0.000 0.717 43 K HN 0.434 nan 8.250 nan 0.000 0.442 44 S N 0.868 116.545 115.700 -0.038 0.000 2.356 44 S HA -0.160 4.310 4.470 -0.001 0.000 0.223 44 S C 1.818 176.413 174.600 -0.009 0.000 1.032 44 S CA 1.223 59.411 58.200 -0.021 0.000 1.005 44 S CB -0.089 63.099 63.200 -0.019 0.000 0.867 44 S HN 0.203 nan 8.310 nan 0.000 0.449 45 E N 0.809 121.006 120.200 -0.006 0.000 2.077 45 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 45 E C 2.116 178.732 176.600 0.027 0.000 0.989 45 E CA 0.885 57.294 56.400 0.014 0.000 0.800 45 E CB -0.637 29.075 29.700 0.020 0.000 0.746 45 E HN 0.472 nan 8.360 nan 0.000 0.452 46 L N 1.983 123.218 121.223 0.020 0.000 2.012 46 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 46 L C 1.597 178.472 176.870 0.008 0.000 1.073 46 L CA 1.961 56.815 54.840 0.025 0.000 0.748 46 L CB -0.503 41.565 42.059 0.015 0.000 0.891 46 L HN -0.085 nan 8.230 nan 0.000 0.431 47 D N -0.393 120.007 120.400 -0.000 0.000 2.144 47 D HA -0.228 4.412 4.640 -0.001 0.000 0.199 47 D C 2.136 178.436 176.300 -0.001 0.000 0.984 47 D CA 1.441 55.439 54.000 -0.003 0.000 0.834 47 D CB -0.068 40.728 40.800 -0.006 0.000 0.955 47 D HN 0.441 nan 8.370 nan 0.000 0.465 48 K N 0.642 121.043 120.400 0.002 0.000 2.097 48 K HA -0.052 4.268 4.320 -0.001 0.000 0.205 48 K C 1.929 178.533 176.600 0.006 0.000 1.050 48 K CA 1.251 57.541 56.287 0.005 0.000 0.938 48 K CB 0.006 32.511 32.500 0.007 0.000 0.718 48 K HN 0.014 nan 8.250 nan 0.000 0.442 49 A N 0.963 123.788 122.820 0.009 0.000 1.968 49 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 49 A C 1.918 179.486 177.584 -0.027 0.000 1.169 49 A CA 0.963 52.996 52.037 -0.006 0.000 0.638 49 A CB -0.258 18.737 19.000 -0.008 0.000 0.812 49 A HN 0.304 nan 8.150 nan 0.000 0.446 50 I N -1.260 119.298 120.570 -0.020 0.000 2.852 50 I HA 0.086 4.255 4.170 -0.001 0.000 0.264 50 I C 1.783 177.894 176.117 -0.009 0.000 1.179 50 I CA 1.339 62.629 61.300 -0.017 0.000 1.480 50 I CB -1.535 36.457 38.000 -0.013 0.000 1.111 50 I HN 0.495 nan 8.210 nan 0.000 0.441 51 G N 3.001 111.797 108.800 -0.006 0.000 2.160 51 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.244 51 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.244 51 G C 0.348 175.246 174.900 -0.003 0.000 1.022 51 G CA 0.593 45.691 45.100 -0.004 0.000 0.741 51 G HN 0.634 nan 8.290 nan 0.000 0.508 52 R N -2.113 118.385 120.500 -0.003 0.000 2.733 52 R HA 0.525 4.864 4.340 -0.001 0.000 0.272 52 R C -1.074 175.224 176.300 -0.003 0.000 1.029 52 R CA -0.940 55.158 56.100 -0.003 0.000 0.888 52 R CB 0.258 30.557 30.300 -0.002 0.000 1.251 52 R HN 0.018 nan 8.270 nan 0.000 0.464 53 N N 0.463 119.161 118.700 -0.003 0.000 2.402 53 N HA 0.069 4.809 4.740 -0.001 0.000 0.252 53 N C 0.447 175.954 175.510 -0.003 0.000 1.118 53 N CA 0.213 53.261 53.050 -0.004 0.000 0.945 53 N CB 1.322 39.807 38.487 -0.004 0.000 1.147 53 N HN 0.671 nan 8.380 nan 0.000 0.495 54 T N -0.155 114.396 114.554 -0.004 0.000 3.037 54 T HA 0.075 4.424 4.350 -0.001 0.000 0.251 54 T C 0.819 175.517 174.700 -0.002 0.000 1.079 54 T CA -0.155 61.945 62.100 -0.001 0.000 1.067 54 T CB -0.057 68.812 68.868 0.002 0.000 0.948 54 T HN 0.479 nan 8.240 nan 0.000 0.496 55 N N 1.184 119.879 118.700 -0.007 0.000 2.725 55 N HA -0.166 4.573 4.740 -0.001 0.000 0.249 55 N C 0.969 176.474 175.510 -0.008 0.000 1.103 55 N CA 1.371 54.415 53.050 -0.009 0.000 0.707 55 N CB -1.638 36.846 38.487 -0.005 0.000 1.043 55 N HN 1.118 nan 8.380 nan 0.000 0.553 56 G N -2.849 105.945 108.800 -0.010 0.000 2.155 56 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.257 56 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.257 56 G C -0.078 174.833 174.900 0.019 0.000 0.983 56 G CA 0.513 45.610 45.100 -0.005 0.000 0.676 56 G HN 0.822 nan 8.290 nan 0.000 0.528 57 V N 1.630 121.555 119.914 0.018 0.000 2.709 57 V HA 0.781 4.900 4.120 -0.001 0.000 0.308 57 V C 0.453 176.561 176.094 0.024 0.000 1.062 57 V CA -0.409 61.908 62.300 0.027 0.000 0.901 57 V CB 1.914 33.749 31.823 0.022 0.000 1.003 57 V HN 0.700 nan 8.190 nan 0.000 0.425 58 I N 1.084 121.673 120.570 0.031 0.000 3.108 58 I HA 0.892 5.061 4.170 -0.001 0.000 0.312 58 I C 0.174 176.305 176.117 0.024 0.000 1.095 58 I CA -0.633 60.682 61.300 0.025 0.000 1.000 58 I CB 2.558 40.575 38.000 0.028 0.000 1.229 58 I HN 0.647 nan 8.210 nan 0.000 0.454 59 T N -1.119 113.446 114.554 0.018 0.000 2.927 59 T HA 0.307 4.656 4.350 -0.001 0.000 0.281 59 T C 0.767 175.479 174.700 0.019 0.000 0.998 59 T CA -0.567 61.542 62.100 0.016 0.000 1.019 59 T CB 1.858 70.732 68.868 0.011 0.000 1.061 59 T HN 0.899 nan 8.240 nan 0.000 0.518 60 K N 0.325 120.735 120.400 0.016 0.000 2.074 60 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 60 K C 1.465 178.081 176.600 0.026 0.000 1.048 60 K CA 2.020 58.318 56.287 0.018 0.000 0.926 60 K CB -0.315 32.192 32.500 0.011 0.000 0.713 60 K HN 0.634 nan 8.250 nan 0.000 0.444 61 D N 0.711 121.124 120.400 0.021 0.000 2.104 61 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 61 D C 1.788 178.105 176.300 0.029 0.000 0.994 61 D CA 1.321 55.335 54.000 0.022 0.000 0.830 61 D CB -0.147 40.661 40.800 0.012 0.000 0.959 61 D HN 0.393 nan 8.370 nan 0.000 0.452 62 E N 0.533 120.747 120.200 0.023 0.000 2.077 62 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 62 E C 2.112 178.730 176.600 0.031 0.000 0.989 62 E CA 0.997 57.408 56.400 0.019 0.000 0.800 62 E CB -0.047 29.660 29.700 0.011 0.000 0.746 62 E HN 0.195 nan 8.360 nan 0.000 0.452 63 A N 1.266 124.112 122.820 0.044 0.000 1.902 63 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 63 A C 1.901 179.557 177.584 0.121 0.000 1.181 63 A CA 1.529 53.606 52.037 0.066 0.000 0.623 63 A CB -0.388 18.644 19.000 0.053 0.000 0.818 63 A HN 0.160 nan 8.150 nan 0.000 0.443 64 E N -0.692 119.582 120.200 0.122 0.000 2.150 64 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 64 E C 2.034 178.754 176.600 0.200 0.000 0.985 64 E CA 1.263 57.783 56.400 0.200 0.000 0.814 64 E CB -0.054 29.726 29.700 0.134 0.000 0.752 64 E HN 0.689 nan 8.360 nan 0.000 0.466 65 K N 0.983 121.451 120.400 0.114 0.000 2.031 65 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 65 K C 2.024 178.684 176.600 0.101 0.000 1.049 65 K CA 0.778 57.114 56.287 0.082 0.000 0.939 65 K CB -0.002 32.521 32.500 0.037 0.000 0.717 65 K HN 0.044 nan 8.250 nan 0.000 0.438 66 L N 0.341 121.610 121.223 0.077 0.000 2.042 66 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 66 L C 2.469 179.487 176.870 0.247 0.000 1.076 66 L CA 1.141 56.001 54.840 0.032 0.000 0.749 66 L CB -0.608 41.349 42.059 -0.170 0.000 0.893 66 L HN 0.227 nan 8.230 nan 0.000 0.432 67 F N 1.618 121.660 119.950 0.154 0.000 2.069 67 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 67 F C 2.488 178.473 175.800 0.309 0.000 1.113 67 F CA 1.600 59.761 58.000 0.270 0.000 1.214 67 F CB -0.632 38.514 39.000 0.243 0.000 0.978 67 F HN 0.119 nan 8.300 nan 0.000 0.474 68 N N 0.481 119.333 118.700 0.253 0.000 2.149 68 N HA -0.200 4.539 4.740 -0.001 0.000 0.188 68 N C 1.849 177.443 175.510 0.140 0.000 1.019 68 N CA 1.579 54.728 53.050 0.164 0.000 0.857 68 N CB -0.494 38.041 38.487 0.078 0.000 0.997 68 N HN 0.552 nan 8.380 nan 0.000 0.426 69 Q N 0.273 120.157 119.800 0.139 0.000 2.079 69 Q HA -0.096 4.243 4.340 -0.001 0.000 0.200 69 Q C 1.097 177.172 176.000 0.126 0.000 0.974 69 Q CA 1.047 56.914 55.803 0.108 0.000 0.840 69 Q CB 0.021 28.808 28.738 0.082 0.000 0.898 69 Q HN 0.335 nan 8.270 nan 0.000 0.430 70 D N -0.052 120.471 120.400 0.206 0.000 2.144 70 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 70 D C 1.998 178.438 176.300 0.233 0.000 0.978 70 D CA 0.836 54.974 54.000 0.230 0.000 0.833 70 D CB -0.065 40.940 40.800 0.341 0.000 0.961 70 D HN 0.043 nan 8.370 nan 0.000 0.470 71 V N 1.086 121.096 119.914 0.159 0.000 2.358 71 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 71 V C 2.140 178.228 176.094 -0.010 0.000 1.047 71 V CA 1.769 64.053 62.300 -0.028 0.000 1.035 71 V CB -0.474 31.034 31.823 -0.526 0.000 0.658 71 V HN 0.077 nan 8.190 nan 0.000 0.452 72 D N 0.385 120.801 120.400 0.026 0.000 2.116 72 D HA -0.193 4.446 4.640 -0.001 0.000 0.193 72 D C 2.119 178.430 176.300 0.018 0.000 0.998 72 D CA 1.741 55.759 54.000 0.030 0.000 0.836 72 D CB -0.176 40.654 40.800 0.051 0.000 0.951 72 D HN 0.374 nan 8.370 nan 0.000 0.449 73 A N 0.368 123.207 122.820 0.031 0.000 1.902 73 A HA 0.030 4.350 4.320 -0.001 0.000 0.217 73 A C 2.365 179.948 177.584 -0.001 0.000 1.181 73 A CA 2.241 54.286 52.037 0.012 0.000 0.623 73 A CB -1.108 17.901 19.000 0.015 0.000 0.818 73 A HN 0.331 nan 8.150 nan 0.000 0.443 74 A N -0.347 122.486 122.820 0.022 0.000 1.851 74 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 74 A C 2.250 179.822 177.584 -0.019 0.000 1.195 74 A CA 2.093 54.143 52.037 0.021 0.000 0.622 74 A CB -1.204 17.860 19.000 0.107 0.000 0.831 74 A HN 0.459 nan 8.150 nan 0.000 0.444 75 V N -0.120 119.771 119.914 -0.037 0.000 2.255 75 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 75 V C 2.642 178.655 176.094 -0.135 0.000 1.051 75 V CA 2.461 64.693 62.300 -0.112 0.000 1.018 75 V CB -0.885 30.885 31.823 -0.088 0.000 0.641 75 V HN 0.535 nan 8.190 nan 0.000 0.445 76 R N -0.022 120.434 120.500 -0.074 0.000 2.127 76 R HA -0.130 4.209 4.340 -0.001 0.000 0.238 76 R C 2.418 178.683 176.300 -0.058 0.000 1.134 76 R CA 1.440 57.503 56.100 -0.061 0.000 0.975 76 R CB -0.746 29.536 30.300 -0.031 0.000 0.865 76 R HN 0.632 nan 8.270 nan 0.000 0.447 77 G N 0.704 109.475 108.800 -0.050 0.000 2.402 77 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 77 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 77 G C 1.412 176.289 174.900 -0.038 0.000 1.162 77 G CA 0.386 45.462 45.100 -0.039 0.000 0.777 77 G HN 0.162 nan 8.290 nan 0.000 0.539 78 I N 0.525 121.063 120.570 -0.054 0.000 2.163 78 I HA -0.168 4.001 4.170 -0.001 0.000 0.243 78 I C 2.557 178.635 176.117 -0.065 0.000 1.085 78 I CA 0.908 62.194 61.300 -0.025 0.000 1.347 78 I CB -0.152 37.806 38.000 -0.070 0.000 1.044 78 I HN 0.119 nan 8.210 nan 0.000 0.408 79 L N -0.187 120.956 121.223 -0.135 0.000 2.362 79 L HA -0.117 4.222 4.340 -0.001 0.000 0.219 79 L C 2.448 179.292 176.870 -0.043 0.000 1.134 79 L CA 0.897 55.676 54.840 -0.103 0.000 0.807 79 L CB -0.471 41.519 42.059 -0.115 0.000 0.927 79 L HN 0.169 nan 8.230 nan 0.000 0.447 80 R N -0.667 119.813 120.500 -0.033 0.000 2.254 80 R HA 0.058 4.398 4.340 -0.001 0.000 0.195 80 R C 0.740 177.038 176.300 -0.004 0.000 0.957 80 R CA -0.120 55.971 56.100 -0.016 0.000 1.024 80 R CB 0.114 30.404 30.300 -0.018 0.000 0.952 80 R HN 0.215 nan 8.270 nan 0.000 0.484 81 N N 0.852 119.554 118.700 0.003 0.000 2.430 81 N HA 0.047 4.786 4.740 -0.001 0.000 0.265 81 N C 0.386 175.913 175.510 0.028 0.000 1.100 81 N CA 0.105 53.166 53.050 0.018 0.000 0.961 81 N CB 1.701 40.206 38.487 0.030 0.000 1.075 81 N HN 0.064 nan 8.380 nan 0.000 0.478 82 A N 4.293 127.127 122.820 0.024 0.000 2.067 82 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 82 A C 1.892 179.499 177.584 0.039 0.000 1.158 82 A CA 1.314 53.366 52.037 0.026 0.000 0.661 82 A CB 0.036 19.047 19.000 0.019 0.000 0.801 82 A HN 0.683 nan 8.150 nan 0.000 0.452 83 K N -0.589 119.842 120.400 0.052 0.000 2.211 83 K HA 0.256 4.575 4.320 -0.001 0.000 0.201 83 K C 1.618 178.285 176.600 0.112 0.000 1.052 83 K CA 0.568 56.898 56.287 0.071 0.000 0.973 83 K CB -0.099 32.444 32.500 0.072 0.000 0.766 83 K HN 0.474 nan 8.250 nan 0.000 0.466 84 L N 0.245 121.549 121.223 0.135 0.000 2.168 84 L HA 0.038 4.377 4.340 -0.001 0.000 0.203 84 L C 2.342 179.285 176.870 0.122 0.000 1.078 84 L CA 0.725 55.707 54.840 0.237 0.000 0.780 84 L CB -0.363 41.877 42.059 0.303 0.000 0.939 84 L HN 0.087 nan 8.230 nan 0.000 0.451 85 K N 0.824 121.270 120.400 0.077 0.000 2.089 85 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 85 K C -0.594 176.035 176.600 0.050 0.000 1.048 85 K CA 1.869 58.187 56.287 0.051 0.000 0.926 85 K CB -0.751 31.766 32.500 0.029 0.000 0.714 85 K HN 0.188 nan 8.250 nan 0.000 0.448 86 P HA -0.082 nan 4.420 nan 0.000 0.219 86 P C 1.371 178.657 177.300 -0.023 0.000 1.150 86 P CA 0.809 63.916 63.100 0.010 0.000 0.814 86 P CB 0.091 31.797 31.700 0.011 0.000 0.787 87 V N -1.120 118.760 119.914 -0.057 0.000 2.283 87 V HA -0.250 3.869 4.120 -0.001 0.000 0.243 87 V C 2.368 178.306 176.094 -0.259 0.000 1.039 87 V CA 1.580 63.788 62.300 -0.152 0.000 1.016 87 V CB -1.545 30.172 31.823 -0.178 0.000 0.650 87 V HN -0.012 nan 8.190 nan 0.000 0.449 88 Y N 1.676 121.678 120.300 -0.496 0.000 2.114 88 Y HA -0.322 4.226 4.550 -0.002 0.000 0.282 88 Y C 2.410 178.199 175.900 -0.185 0.000 1.165 88 Y CA 2.270 60.112 58.100 -0.431 0.000 1.148 88 Y CB -0.409 37.859 38.460 -0.320 0.000 0.972 88 Y HN 0.314 nan 8.280 nan 0.000 0.504 89 D N -0.774 119.635 120.400 0.016 0.000 2.149 89 D HA -0.188 4.452 4.640 -0.001 0.000 0.198 89 D C 2.426 178.686 176.300 -0.068 0.000 0.990 89 D CA 1.733 55.731 54.000 -0.003 0.000 0.839 89 D CB -0.536 40.286 40.800 0.036 0.000 0.948 89 D HN 0.508 nan 8.370 nan 0.000 0.460 90 S N -0.537 115.120 115.700 -0.071 0.000 2.453 90 S HA -0.017 4.453 4.470 -0.001 0.000 0.231 90 S C 1.077 175.659 174.600 -0.031 0.000 1.005 90 S CA 0.001 58.177 58.200 -0.041 0.000 0.949 90 S CB -0.263 62.923 63.200 -0.022 0.000 0.774 90 S HN 0.112 nan 8.310 nan 0.000 0.510 91 L N 2.936 124.097 121.223 -0.104 0.000 2.456 91 L HA 0.361 4.701 4.340 -0.001 0.000 0.257 91 L C 0.687 177.482 176.870 -0.125 0.000 1.162 91 L CA -0.905 53.891 54.840 -0.074 0.000 0.808 91 L CB 0.361 42.343 42.059 -0.129 0.000 1.136 91 L HN 0.360 nan 8.230 nan 0.000 0.466 92 D N 0.890 121.233 120.400 -0.095 0.000 2.398 92 D HA 0.105 4.745 4.640 -0.001 0.000 0.247 92 D C 0.781 176.978 176.300 -0.172 0.000 1.227 92 D CA -0.124 53.806 54.000 -0.117 0.000 0.980 92 D CB 1.299 42.033 40.800 -0.111 0.000 1.106 92 D HN 0.564 nan 8.370 nan 0.000 0.493 93 A N 0.471 123.211 122.820 -0.135 0.000 1.908 93 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 93 A C 2.371 179.862 177.584 -0.156 0.000 1.181 93 A CA 1.658 53.627 52.037 -0.113 0.000 0.627 93 A CB -0.908 18.075 19.000 -0.028 0.000 0.818 93 A HN 0.437 nan 8.150 nan 0.000 0.445 94 V N -0.110 119.641 119.914 -0.272 0.000 2.307 94 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 94 V C 2.572 178.365 176.094 -0.502 0.000 1.045 94 V CA 2.167 64.138 62.300 -0.548 0.000 1.024 94 V CB -0.875 30.468 31.823 -0.800 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.166 120.104 120.500 -0.384 0.000 2.120 95 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 95 R C 2.539 178.742 176.300 -0.161 0.000 1.123 95 R CA 1.264 57.190 56.100 -0.290 0.000 0.975 95 R CB -0.362 29.842 30.300 -0.159 0.000 0.866 95 R HN 0.492 nan 8.270 nan 0.000 0.446 96 R N 0.416 120.799 120.500 -0.194 0.000 2.091 96 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 96 R C 2.375 178.705 176.300 0.050 0.000 1.136 96 R CA 1.548 57.534 56.100 -0.189 0.000 0.959 96 R CB -0.460 29.571 30.300 -0.448 0.000 0.856 96 R HN 0.221 nan 8.270 nan 0.000 0.437 97 A N 1.324 124.131 122.820 -0.022 0.000 1.908 97 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 97 A C 2.403 179.963 177.584 -0.040 0.000 1.181 97 A CA 1.743 53.802 52.037 0.036 0.000 0.627 97 A CB -0.670 18.434 19.000 0.173 0.000 0.818 97 A HN 0.419 nan 8.150 nan 0.000 0.445 98 A N -1.544 121.128 122.820 -0.248 0.000 1.940 98 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 98 A C 2.043 179.505 177.584 -0.203 0.000 1.176 98 A CA 1.662 53.416 52.037 -0.471 0.000 0.631 98 A CB -0.659 17.584 19.000 -1.263 0.000 0.814 98 A HN 0.629 nan 8.150 nan 0.000 0.446 99 F N 0.315 120.237 119.950 -0.047 0.000 2.206 99 F HA -0.025 4.501 4.527 -0.001 0.000 0.298 99 F C 1.965 177.852 175.800 0.144 0.000 1.090 99 F CA 1.253 59.410 58.000 0.261 0.000 1.323 99 F CB -0.106 39.115 39.000 0.369 0.000 1.028 99 F HN 0.160 nan 8.300 nan 0.000 0.492 100 I N 0.123 120.874 120.570 0.302 0.000 2.163 100 I HA -0.363 3.807 4.170 -0.001 0.000 0.243 100 I C 2.460 178.615 176.117 0.064 0.000 1.085 100 I CA 1.462 62.862 61.300 0.167 0.000 1.347 100 I CB -0.758 37.332 38.000 0.150 0.000 1.044 100 I HN 0.228 nan 8.210 nan 0.000 0.408 101 N N 1.488 120.208 118.700 0.033 0.000 2.018 101 N HA -0.226 4.514 4.740 -0.001 0.000 0.196 101 N C 1.992 177.537 175.510 0.058 0.000 1.043 101 N CA 1.740 54.816 53.050 0.043 0.000 0.856 101 N CB -0.328 38.188 38.487 0.049 0.000 1.042 101 N HN 0.168 nan 8.380 nan 0.000 0.423 102 L N 1.325 122.521 121.223 -0.046 0.000 1.997 102 L HA -0.173 4.166 4.340 -0.001 0.000 0.216 102 L C 2.458 179.153 176.870 -0.291 0.000 1.074 102 L CA 1.508 56.196 54.840 -0.253 0.000 0.763 102 L CB -0.936 40.918 42.059 -0.342 0.000 0.890 102 L HN 0.038 nan 8.230 nan 0.000 0.434 103 V N -0.817 118.936 119.914 -0.268 0.000 2.343 103 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 103 V C 2.324 178.392 176.094 -0.043 0.000 1.051 103 V CA 2.072 64.252 62.300 -0.200 0.000 1.036 103 V CB -1.009 30.710 31.823 -0.173 0.000 0.654 103 V HN 0.530 nan 8.190 nan 0.000 0.451 104 F N 0.628 120.523 119.950 -0.092 0.000 2.161 104 F HA -0.246 4.280 4.527 -0.001 0.000 0.300 104 F C 2.564 178.353 175.800 -0.017 0.000 1.089 104 F CA 2.384 60.367 58.000 -0.028 0.000 1.282 104 F CB -0.152 38.862 39.000 0.024 0.000 1.010 104 F HN 0.134 nan 8.300 nan 0.000 0.485 105 Q N -0.018 119.910 119.800 0.213 0.000 2.096 105 Q HA -0.119 4.221 4.340 -0.001 0.000 0.197 105 Q C 1.742 177.754 176.000 0.019 0.000 0.964 105 Q CA 1.716 57.617 55.803 0.163 0.000 0.838 105 Q CB 0.003 28.867 28.738 0.210 0.000 0.906 105 Q HN 0.618 nan 8.270 nan 0.000 0.444 106 M N -2.467 117.080 119.600 -0.088 0.000 2.347 106 M HA 0.427 4.906 4.480 -0.001 0.000 0.324 106 M C 0.299 176.508 176.300 -0.152 0.000 1.028 106 M CA 0.265 55.489 55.300 -0.127 0.000 0.988 106 M CB 1.367 33.853 32.600 -0.190 0.000 1.528 106 M HN 0.076 nan 8.290 nan 0.000 0.550 107 G N 2.062 110.768 108.800 -0.156 0.000 2.728 107 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.686 107 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.686 107 G C 0.001 174.805 174.900 -0.159 0.000 1.337 107 G CA 0.144 45.158 45.100 -0.144 0.000 0.861 107 G HN 0.634 nan 8.290 nan 0.000 0.597 108 E N 0.516 120.639 120.200 -0.127 0.000 2.169 108 E HA -0.274 4.075 4.350 -0.001 0.000 0.202 108 E C 2.822 179.362 176.600 -0.101 0.000 1.016 108 E CA 2.985 59.319 56.400 -0.109 0.000 0.817 108 E CB -0.235 29.426 29.700 -0.066 0.000 0.736 108 E HN 1.045 nan 8.360 nan 0.000 0.462 109 T N -0.675 113.825 114.554 -0.089 0.000 2.542 109 T HA -0.123 4.226 4.350 -0.001 0.000 0.257 109 T C 1.945 176.608 174.700 -0.061 0.000 1.111 109 T CA 2.083 64.145 62.100 -0.063 0.000 1.203 109 T CB -1.263 67.572 68.868 -0.055 0.000 0.866 109 T HN 0.289 nan 8.240 nan 0.000 0.399 110 G N 1.443 110.198 108.800 -0.075 0.000 2.422 110 G HA2 0.057 4.017 3.960 -0.001 0.000 0.218 110 G HA3 0.057 4.017 3.960 -0.001 0.000 0.218 110 G C 1.669 176.525 174.900 -0.073 0.000 1.146 110 G CA 1.261 46.337 45.100 -0.041 0.000 0.769 110 G HN 0.969 nan 8.290 nan 0.000 0.547 111 I N -0.767 119.648 120.570 -0.257 0.000 3.241 111 I HA 0.250 4.420 4.170 -0.001 0.000 0.280 111 I C 2.567 178.626 176.117 -0.098 0.000 1.320 111 I CA 0.777 61.784 61.300 -0.487 0.000 1.413 111 I CB -0.378 37.203 38.000 -0.698 0.000 1.060 111 I HN 0.094 nan 8.210 nan 0.000 0.500 112 A N 1.864 124.671 122.820 -0.021 0.000 2.023 112 A HA -0.200 4.120 4.320 -0.001 0.000 0.223 112 A C 2.113 179.765 177.584 0.114 0.000 1.180 112 A CA 2.003 54.064 52.037 0.040 0.000 0.659 112 A CB -1.436 17.583 19.000 0.030 0.000 0.817 112 A HN 0.657 nan 8.150 nan 0.000 0.466 113 G N -2.819 106.111 108.800 0.217 0.000 3.936 113 G HA2 0.431 4.390 3.960 -0.001 0.000 0.296 113 G HA3 0.431 4.390 3.960 -0.001 0.000 0.296 113 G C -0.043 175.034 174.900 0.294 0.000 1.121 113 G CA -0.318 44.902 45.100 0.201 0.000 0.899 113 G HN 0.219 nan 8.290 nan 0.000 0.542 114 F N 1.378 121.309 119.950 -0.033 0.000 2.757 114 F HA 0.180 4.705 4.527 -0.002 0.000 0.292 114 F C 2.171 177.964 175.800 -0.011 0.000 1.204 114 F CA -0.485 57.496 58.000 -0.032 0.000 1.417 114 F CB -0.513 38.438 39.000 -0.082 0.000 1.001 114 F HN 0.036 nan 8.300 nan 0.000 0.508 115 T N -0.046 114.583 114.554 0.125 0.000 2.620 115 T HA -0.283 4.066 4.350 -0.001 0.000 0.267 115 T C 2.014 176.741 174.700 0.044 0.000 1.044 115 T CA 2.066 64.210 62.100 0.073 0.000 1.161 115 T CB -0.115 68.779 68.868 0.044 0.000 0.862 115 T HN 0.311 nan 8.240 nan 0.000 0.438 116 N N 0.932 119.639 118.700 0.012 0.000 2.142 116 N HA -0.022 4.718 4.740 -0.001 0.000 0.186 116 N C 2.193 177.700 175.510 -0.005 0.000 1.023 116 N CA 1.138 54.183 53.050 -0.009 0.000 0.852 116 N CB -0.557 37.911 38.487 -0.032 0.000 0.998 116 N HN 0.328 nan 8.380 nan 0.000 0.424 117 S N 1.425 117.128 115.700 0.005 0.000 2.382 117 S HA 0.038 4.508 4.470 -0.001 0.000 0.228 117 S C 2.177 176.794 174.600 0.028 0.000 1.027 117 S CA 0.577 58.786 58.200 0.016 0.000 0.991 117 S CB -0.240 62.995 63.200 0.059 0.000 0.823 117 S HN 0.236 nan 8.310 nan 0.000 0.469 118 L N 1.046 122.314 121.223 0.077 0.000 2.056 118 L HA -0.038 4.301 4.340 -0.001 0.000 0.207 118 L C 2.759 179.654 176.870 0.041 0.000 1.078 118 L CA 1.218 56.116 54.840 0.098 0.000 0.749 118 L CB -0.439 41.713 42.059 0.154 0.000 0.901 118 L HN 0.243 nan 8.230 nan 0.000 0.433 119 R N 0.361 120.873 120.500 0.020 0.000 2.096 119 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 119 R C 2.270 178.544 176.300 -0.043 0.000 1.127 119 R CA 1.346 57.440 56.100 -0.010 0.000 0.968 119 R CB -0.100 30.192 30.300 -0.012 0.000 0.861 119 R HN 0.292 nan 8.270 nan 0.000 0.440 120 M N 0.273 119.848 119.600 -0.043 0.000 2.132 120 M HA -0.134 4.345 4.480 -0.001 0.000 0.263 120 M C 2.177 178.408 176.300 -0.115 0.000 1.065 120 M CA 1.500 56.753 55.300 -0.078 0.000 1.122 120 M CB -0.162 32.403 32.600 -0.058 0.000 1.365 120 M HN 0.147 nan 8.290 nan 0.000 0.411 121 L N -0.273 120.921 121.223 -0.049 0.000 2.046 121 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 121 L C 2.676 179.513 176.870 -0.056 0.000 1.077 121 L CA 1.445 56.296 54.840 0.018 0.000 0.747 121 L CB -0.694 41.399 42.059 0.057 0.000 0.896 121 L HN 0.390 nan 8.230 nan 0.000 0.432 122 Q N -0.003 119.766 119.800 -0.051 0.000 2.181 122 Q HA -0.258 4.082 4.340 -0.001 0.000 0.205 122 Q C 2.039 177.961 176.000 -0.130 0.000 0.980 122 Q CA 1.545 57.311 55.803 -0.061 0.000 0.862 122 Q CB 0.074 28.788 28.738 -0.039 0.000 0.905 122 Q HN 0.534 nan 8.270 nan 0.000 0.429 123 Q N -0.266 119.425 119.800 -0.181 0.000 2.451 123 Q HA 0.010 4.349 4.340 -0.001 0.000 0.206 123 Q C -0.375 175.393 176.000 -0.388 0.000 0.947 123 Q CA 0.314 55.986 55.803 -0.220 0.000 0.937 123 Q CB 0.442 29.075 28.738 -0.175 0.000 1.025 123 Q HN 0.214 nan 8.270 nan 0.000 0.511 124 K N 0.218 120.226 120.400 -0.654 0.000 3.192 124 K HA -0.190 4.129 4.320 -0.001 0.000 0.278 124 K C -0.708 175.090 176.600 -1.337 0.000 1.164 124 K CA 0.480 55.918 56.287 -1.415 0.000 0.816 124 K CB -1.297 30.679 32.500 -0.872 0.000 1.256 124 K HN 0.226 nan 8.250 nan 0.000 0.497 125 R N 0.325 120.351 120.500 -0.790 0.000 3.436 125 R HA 0.113 4.452 4.340 -0.001 0.000 0.247 125 R C 0.710 176.871 176.300 -0.232 0.000 1.434 125 R CA -0.397 55.440 56.100 -0.438 0.000 1.543 125 R CB -0.168 29.992 30.300 -0.234 0.000 1.289 125 R HN 0.272 nan 8.270 nan 0.000 0.664 126 W N 0.752 122.057 121.300 0.009 0.000 2.317 126 W HA -0.225 4.435 4.660 0.000 0.000 0.318 126 W C 1.198 177.735 176.519 0.030 0.000 1.227 126 W CA 0.664 58.026 57.345 0.028 0.000 1.269 126 W CB -0.137 29.350 29.460 0.045 0.000 1.155 126 W HN 0.368 nan 8.180 nan 0.000 0.484 127 D N 0.213 120.745 120.400 0.221 0.000 2.117 127 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 127 D C 1.825 178.174 176.300 0.081 0.000 0.987 127 D CA 1.765 55.845 54.000 0.133 0.000 0.829 127 D CB -0.547 40.308 40.800 0.091 0.000 0.961 127 D HN 0.330 nan 8.370 nan 0.000 0.460 128 E N 0.582 120.808 120.200 0.044 0.000 2.106 128 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 128 E C 2.095 178.707 176.600 0.020 0.000 0.984 128 E CA 0.962 57.369 56.400 0.012 0.000 0.806 128 E CB -0.112 29.575 29.700 -0.021 0.000 0.750 128 E HN 0.224 nan 8.360 nan 0.000 0.458 129 A N 1.742 124.590 122.820 0.046 0.000 1.902 129 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 129 A C 2.434 180.065 177.584 0.078 0.000 1.181 129 A CA 1.612 53.680 52.037 0.051 0.000 0.623 129 A CB -0.657 18.392 19.000 0.080 0.000 0.818 129 A HN 0.289 nan 8.150 nan 0.000 0.443 130 A N -0.618 122.277 122.820 0.123 0.000 1.902 130 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 130 A C 2.237 179.852 177.584 0.051 0.000 1.181 130 A CA 1.745 53.862 52.037 0.134 0.000 0.623 130 A CB -0.908 18.182 19.000 0.150 0.000 0.818 130 A HN 0.363 nan 8.150 nan 0.000 0.443 131 V N 1.179 121.105 119.914 0.019 0.000 2.295 131 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 131 V C 2.547 178.608 176.094 -0.055 0.000 1.049 131 V CA 2.180 64.459 62.300 -0.034 0.000 1.024 131 V CB -0.888 30.919 31.823 -0.026 0.000 0.648 131 V HN 0.758 nan 8.190 nan 0.000 0.447 132 N N 0.217 118.899 118.700 -0.030 0.000 2.120 132 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 132 N C 1.881 177.359 175.510 -0.054 0.000 1.024 132 N CA 1.458 54.477 53.050 -0.051 0.000 0.852 132 N CB -0.105 38.355 38.487 -0.045 0.000 1.003 132 N HN 0.437 nan 8.380 nan 0.000 0.424 133 L N 0.795 122.036 121.223 0.029 0.000 2.131 133 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 133 L C 2.501 179.468 176.870 0.162 0.000 1.092 133 L CA 1.140 56.082 54.840 0.170 0.000 0.759 133 L CB -0.371 41.923 42.059 0.392 0.000 0.903 133 L HN 0.177 nan 8.230 nan 0.000 0.435 134 A N -0.382 122.388 122.820 -0.084 0.000 2.119 134 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 134 A C 1.331 178.718 177.584 -0.329 0.000 1.153 134 A CA 0.745 52.487 52.037 -0.491 0.000 0.692 134 A CB -0.238 18.268 19.000 -0.824 0.000 0.799 134 A HN 0.272 nan 8.150 nan 0.000 0.458 135 K N 1.784 122.097 120.400 -0.146 0.000 2.502 135 K HA 0.245 4.565 4.320 -0.001 0.000 0.244 135 K C -0.638 175.938 176.600 -0.039 0.000 1.249 135 K CA 0.211 56.450 56.287 -0.080 0.000 1.193 135 K CB -0.113 32.335 32.500 -0.086 0.000 1.674 135 K HN 0.482 nan 8.250 nan 0.000 0.302 136 S N -1.121 114.621 115.700 0.070 0.000 2.550 136 S HA 0.273 4.742 4.470 -0.001 0.000 0.270 136 S C 0.548 175.286 174.600 0.231 0.000 1.145 136 S CA -1.185 57.086 58.200 0.117 0.000 0.852 136 S CB 1.993 65.296 63.200 0.172 0.000 1.119 136 S HN 0.491 nan 8.310 nan 0.000 0.465 137 R N 0.085 120.712 120.500 0.212 0.000 2.117 137 R HA -0.159 4.180 4.340 -0.001 0.000 0.243 137 R C 1.794 178.261 176.300 0.279 0.000 1.143 137 R CA 2.231 58.453 56.100 0.203 0.000 0.968 137 R CB -0.460 29.948 30.300 0.180 0.000 0.863 137 R HN 0.813 nan 8.270 nan 0.000 0.444 138 W N 0.566 121.991 121.300 0.207 0.000 2.317 138 W HA -0.325 4.335 4.660 0.000 0.000 0.318 138 W C 1.903 178.541 176.519 0.198 0.000 1.227 138 W CA 2.041 59.523 57.345 0.229 0.000 1.269 138 W CB -1.000 28.677 29.460 0.362 0.000 1.155 138 W HN 0.205 nan 8.180 nan 0.000 0.484 139 Y N 1.582 121.838 120.300 -0.074 0.000 2.145 139 Y HA -0.232 4.318 4.550 -0.001 0.000 0.286 139 Y C 2.175 177.961 175.900 -0.190 0.000 1.145 139 Y CA 2.752 60.644 58.100 -0.348 0.000 1.148 139 Y CB -0.998 37.369 38.460 -0.155 0.000 0.981 139 Y HN 0.045 nan 8.280 nan 0.000 0.507 140 N N -0.599 118.118 118.700 0.027 0.000 2.244 140 N HA -0.171 4.569 4.740 -0.001 0.000 0.183 140 N C 1.673 177.118 175.510 -0.108 0.000 1.016 140 N CA 1.274 54.299 53.050 -0.043 0.000 0.866 140 N CB -0.062 38.468 38.487 0.072 0.000 0.980 140 N HN 0.367 nan 8.380 nan 0.000 0.430 141 Q N -0.343 119.419 119.800 -0.063 0.000 2.096 141 Q HA 0.021 4.361 4.340 -0.001 0.000 0.197 141 Q C 0.677 176.609 176.000 -0.113 0.000 0.964 141 Q CA 1.192 56.964 55.803 -0.052 0.000 0.838 141 Q CB -0.272 28.481 28.738 0.025 0.000 0.906 141 Q HN 0.441 nan 8.270 nan 0.000 0.444 142 T N -1.651 112.787 114.554 -0.193 0.000 3.466 142 T HA 0.299 4.649 4.350 -0.001 0.000 0.297 142 T C -2.269 172.191 174.700 -0.400 0.000 1.640 142 T CA -1.653 60.317 62.100 -0.217 0.000 1.631 142 T CB 1.180 69.987 68.868 -0.102 0.000 0.928 142 T HN -0.090 nan 8.240 nan 0.000 0.688 143 P HA -0.091 nan 4.420 nan 0.000 0.218 143 P C 1.189 178.212 177.300 -0.462 0.000 1.148 143 P CA 1.067 63.756 63.100 -0.684 0.000 0.822 143 P CB 0.223 31.557 31.700 -0.610 0.000 0.784 144 N N -0.216 118.316 118.700 -0.280 0.000 2.171 144 N HA -0.100 4.639 4.740 -0.001 0.000 0.184 144 N C 2.021 177.436 175.510 -0.157 0.000 1.021 144 N CA 0.841 53.779 53.050 -0.186 0.000 0.854 144 N CB -0.644 37.765 38.487 -0.130 0.000 0.994 144 N HN 0.205 nan 8.380 nan 0.000 0.426 145 R N 1.127 121.545 120.500 -0.135 0.000 2.066 145 R HA 0.016 4.356 4.340 -0.001 0.000 0.232 145 R C 2.062 178.326 176.300 -0.060 0.000 1.131 145 R CA 1.363 57.436 56.100 -0.044 0.000 0.955 145 R CB -0.246 30.081 30.300 0.044 0.000 0.851 145 R HN 0.115 nan 8.270 nan 0.000 0.432 146 A N 1.470 124.096 122.820 -0.323 0.000 1.892 146 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 146 A C 2.060 179.567 177.584 -0.127 0.000 1.188 146 A CA 1.912 53.586 52.037 -0.604 0.000 0.631 146 A CB -0.470 17.799 19.000 -1.218 0.000 0.822 146 A HN 0.410 nan 8.150 nan 0.000 0.447 147 K N -0.755 119.592 120.400 -0.088 0.000 2.063 147 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 147 K C 2.343 178.968 176.600 0.042 0.000 1.048 147 K CA 1.658 57.974 56.287 0.048 0.000 0.928 147 K CB -0.204 32.301 32.500 0.009 0.000 0.713 147 K HN 0.429 nan 8.250 nan 0.000 0.442 148 R N 0.279 120.761 120.500 -0.030 0.000 2.081 148 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 148 R C 2.305 178.673 176.300 0.113 0.000 1.131 148 R CA 1.308 57.350 56.100 -0.097 0.000 0.960 148 R CB -0.421 29.643 30.300 -0.394 0.000 0.856 148 R HN 0.026 nan 8.270 nan 0.000 0.436 149 V N 1.331 121.388 119.914 0.239 0.000 2.358 149 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 149 V C 2.257 178.534 176.094 0.305 0.000 1.047 149 V CA 1.608 64.098 62.300 0.316 0.000 1.035 149 V CB -0.345 31.787 31.823 0.515 0.000 0.658 149 V HN 0.271 nan 8.190 nan 0.000 0.452 150 I N -0.040 120.773 120.570 0.405 0.000 2.226 150 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 150 I C 2.511 178.794 176.117 0.277 0.000 1.100 150 I CA 1.816 63.375 61.300 0.432 0.000 1.374 150 I CB -0.525 37.689 38.000 0.356 0.000 1.057 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 T N -0.102 114.553 114.554 0.168 0.000 2.867 151 T HA -0.141 4.209 4.350 -0.001 0.000 0.268 151 T C 1.847 176.574 174.700 0.044 0.000 1.057 151 T CA 1.839 63.995 62.100 0.095 0.000 1.136 151 T CB -0.239 68.660 68.868 0.052 0.000 0.874 151 T HN 0.386 nan 8.240 nan 0.000 0.466 152 T N 1.483 116.052 114.554 0.025 0.000 2.821 152 T HA 0.007 4.357 4.350 -0.001 0.000 0.267 152 T C 1.499 176.080 174.700 -0.198 0.000 1.046 152 T CA 0.844 62.867 62.100 -0.127 0.000 1.139 152 T CB -0.380 68.396 68.868 -0.153 0.000 0.871 152 T HN 0.274 nan 8.240 nan 0.000 0.454 153 F N 1.265 121.186 119.950 -0.049 0.000 2.206 153 F HA 0.150 4.677 4.527 -0.000 0.000 0.298 153 F C 2.564 178.248 175.800 -0.194 0.000 1.090 153 F CA 0.499 58.443 58.000 -0.094 0.000 1.323 153 F CB -0.354 38.708 39.000 0.103 0.000 1.028 153 F HN -0.034 nan 8.300 nan 0.000 0.492 154 R N -0.155 120.420 120.500 0.126 0.000 2.066 154 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 154 R C 2.242 178.487 176.300 -0.092 0.000 1.131 154 R CA 2.050 58.206 56.100 0.093 0.000 0.955 154 R CB -0.401 29.975 30.300 0.127 0.000 0.851 154 R HN 0.409 nan 8.270 nan 0.000 0.432 155 T N -4.298 110.176 114.554 -0.133 0.000 3.040 155 T HA 0.151 4.500 4.350 -0.001 0.000 0.252 155 T C 1.310 175.841 174.700 -0.280 0.000 1.064 155 T CA 0.682 62.685 62.100 -0.162 0.000 1.110 155 T CB 0.494 69.311 68.868 -0.085 0.000 0.921 155 T HN 0.391 nan 8.240 nan 0.000 0.480 156 G N 1.745 110.318 108.800 -0.379 0.000 2.160 156 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.251 156 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.251 156 G C 0.236 174.905 174.900 -0.384 0.000 1.008 156 G CA 0.866 45.706 45.100 -0.434 0.000 0.724 156 G HN 1.301 nan 8.290 nan 0.000 0.514 157 T N -4.692 109.659 114.554 -0.338 0.000 2.864 157 T HA 0.593 4.942 4.350 -0.001 0.000 0.289 157 T C 0.243 174.772 174.700 -0.285 0.000 1.082 157 T CA -0.552 61.377 62.100 -0.285 0.000 1.009 157 T CB 1.348 70.159 68.868 -0.096 0.000 1.234 157 T HN 0.326 nan 8.240 nan 0.000 0.526 158 W N 0.418 121.730 121.300 0.020 0.000 3.305 158 W HA 0.271 4.931 4.660 -0.000 0.000 0.392 158 W C 0.881 177.468 176.519 0.114 0.000 1.121 158 W CA -0.581 56.813 57.345 0.082 0.000 1.909 158 W CB 0.113 29.602 29.460 0.048 0.000 1.065 158 W HN 0.734 nan 8.180 nan 0.000 0.714 159 D N 0.953 121.486 120.400 0.222 0.000 2.133 159 D HA -0.228 4.412 4.640 -0.001 0.000 0.195 159 D C 2.251 178.628 176.300 0.129 0.000 0.997 159 D CA 1.855 55.945 54.000 0.150 0.000 0.840 159 D CB -0.611 40.233 40.800 0.074 0.000 0.947 159 D HN 0.191 nan 8.370 nan 0.000 0.452 160 A N -0.466 122.415 122.820 0.101 0.000 2.125 160 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 160 A C 1.291 178.764 177.584 -0.185 0.000 1.156 160 A CA 0.967 52.965 52.037 -0.065 0.000 0.671 160 A CB -0.636 18.270 19.000 -0.157 0.000 0.794 160 A HN 0.308 nan 8.150 nan 0.000 0.459 161 Y N -0.596 119.778 120.300 0.124 0.000 2.555 161 Y HA 0.298 4.847 4.550 -0.001 0.000 0.259 161 Y C 0.704 176.643 175.900 0.064 0.000 1.179 161 Y CA 0.009 58.168 58.100 0.099 0.000 1.230 161 Y CB 0.358 38.900 38.460 0.137 0.000 1.146 161 Y HN 0.144 nan 8.280 nan 0.000 0.526 162 K N 0.000 120.502 120.400 0.170 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.339 56.287 0.086 0.000 0.838 162 K CB 0.000 32.559 32.500 0.099 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543