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 258l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD HEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QHPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKN 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 0.000 175.794 176.300 -0.844 0.000 1.140 1 M CA 0.000 54.800 55.300 -0.834 0.000 0.988 1 M CB 0.000 31.729 32.600 -1.452 0.000 1.302 2 N N 1.442 119.735 118.700 -0.678 0.000 3.039 2 N HA 0.486 5.225 4.740 -0.001 0.000 0.257 2 N C -0.085 175.256 175.510 -0.281 0.000 1.497 2 N CA -0.706 52.140 53.050 -0.340 0.000 0.861 2 N CB 0.400 38.854 38.487 -0.055 0.000 1.479 2 N HN 0.649 nan 8.380 nan 0.000 0.547 3 I N -0.414 120.093 120.570 -0.105 0.000 2.248 3 I HA -0.063 4.106 4.170 -0.001 0.000 0.248 3 I C 1.045 176.997 176.117 -0.275 0.000 1.107 3 I CA 1.502 62.681 61.300 -0.200 0.000 1.373 3 I CB -0.463 37.370 38.000 -0.279 0.000 1.055 3 I HN 0.604 nan 8.210 nan 0.000 0.418 4 F N 0.915 120.791 119.950 -0.124 0.000 2.113 4 F HA -0.149 4.377 4.527 -0.001 0.000 0.297 4 F C 2.538 178.378 175.800 0.067 0.000 1.103 4 F CA 1.839 59.822 58.000 -0.029 0.000 1.248 4 F CB -0.784 38.189 39.000 -0.044 0.000 0.999 4 F HN 0.094 nan 8.300 nan 0.000 0.475 5 E N -0.112 120.154 120.200 0.110 0.000 2.110 5 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 5 E C 2.214 178.757 176.600 -0.094 0.000 0.988 5 E CA 1.297 57.689 56.400 -0.015 0.000 0.804 5 E CB -0.257 29.353 29.700 -0.150 0.000 0.745 5 E HN 0.413 nan 8.360 nan 0.000 0.458 6 M N 0.640 120.106 119.600 -0.224 0.000 2.067 6 M HA -0.202 4.277 4.480 -0.001 0.000 0.260 6 M C 2.117 178.335 176.300 -0.136 0.000 1.069 6 M CA 1.590 56.683 55.300 -0.346 0.000 1.117 6 M CB -0.048 32.302 32.600 -0.417 0.000 1.334 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.202 120.970 121.223 -0.085 0.000 2.201 7 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 7 L C 2.622 179.466 176.870 -0.044 0.000 1.105 7 L CA 1.074 55.875 54.840 -0.066 0.000 0.775 7 L CB -0.533 41.429 42.059 -0.162 0.000 0.913 7 L HN 0.380 nan 8.230 nan 0.000 0.440 8 R N 0.656 121.156 120.500 0.001 0.000 2.115 8 R HA -0.118 4.222 4.340 -0.001 0.000 0.230 8 R C 2.016 178.294 176.300 -0.036 0.000 1.111 8 R CA 1.398 57.438 56.100 -0.099 0.000 0.976 8 R CB -0.300 29.984 30.300 -0.028 0.000 0.870 8 R HN 0.266 nan 8.270 nan 0.000 0.445 9 I N 0.388 120.975 120.570 0.028 0.000 2.286 9 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 9 I C 1.340 177.513 176.117 0.093 0.000 1.104 9 I CA 1.289 62.636 61.300 0.078 0.000 1.397 9 I CB -0.183 37.924 38.000 0.179 0.000 1.072 9 I HN 0.186 nan 8.210 nan 0.000 0.417 10 D N 0.424 120.901 120.400 0.129 0.000 2.183 10 D HA -0.125 4.515 4.640 -0.001 0.000 0.203 10 D C 2.010 178.362 176.300 0.087 0.000 0.969 10 D CA 1.055 55.131 54.000 0.128 0.000 0.842 10 D CB 0.011 40.914 40.800 0.172 0.000 0.957 10 D HN 0.342 nan 8.370 nan 0.000 0.484 11 E N -0.066 120.167 120.200 0.055 0.000 2.389 11 E HA 0.231 4.580 4.350 -0.001 0.000 0.199 11 E C 1.322 177.952 176.600 0.050 0.000 0.978 11 E CA 0.416 56.869 56.400 0.087 0.000 0.912 11 E CB 0.905 30.670 29.700 0.108 0.000 0.907 11 E HN 0.175 nan 8.360 nan 0.000 0.494 12 G N 1.731 110.523 108.800 -0.012 0.000 2.782 12 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.228 12 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.228 12 G C -0.971 173.892 174.900 -0.061 0.000 1.372 12 G CA -0.145 44.932 45.100 -0.038 0.000 0.862 12 G HN 0.168 nan 8.290 nan 0.000 0.547 13 L N 0.198 121.382 121.223 -0.064 0.000 2.439 13 L HA 0.840 5.179 4.340 -0.001 0.000 0.270 13 L C -0.089 176.753 176.870 -0.047 0.000 0.972 13 L CA -0.787 54.022 54.840 -0.051 0.000 0.836 13 L CB 1.575 43.600 42.059 -0.056 0.000 1.255 13 L HN 0.769 nan 8.230 nan 0.000 0.404 14 R N 5.870 126.370 120.500 -0.001 0.000 2.513 14 R HA 0.469 4.808 4.340 -0.001 0.000 0.301 14 R C -0.098 176.259 176.300 0.096 0.000 0.968 14 R CA -0.671 55.427 56.100 -0.002 0.000 0.872 14 R CB 1.900 32.103 30.300 -0.162 0.000 1.177 14 R HN 0.743 nan 8.270 nan 0.000 0.444 15 L N 0.731 121.993 121.223 0.065 0.000 2.592 15 L HA 0.209 4.548 4.340 -0.001 0.000 0.227 15 L C 0.781 177.704 176.870 0.087 0.000 1.127 15 L CA 0.489 55.371 54.840 0.070 0.000 0.884 15 L CB 0.007 42.089 42.059 0.038 0.000 1.065 15 L HN 0.268 nan 8.230 nan 0.000 0.457 16 K N 1.240 121.711 120.400 0.119 0.000 2.259 16 K HA 0.424 4.743 4.320 -0.001 0.000 0.249 16 K C -0.433 176.292 176.600 0.208 0.000 0.942 16 K CA -0.873 55.489 56.287 0.125 0.000 0.816 16 K CB 2.191 34.751 32.500 0.099 0.000 1.155 16 K HN -0.133 nan 8.250 nan 0.000 0.428 17 I N 4.445 125.106 120.570 0.152 0.000 2.880 17 I HA -0.132 4.038 4.170 -0.001 0.000 0.296 17 I C 0.039 176.321 176.117 0.274 0.000 1.220 17 I CA 0.613 62.009 61.300 0.159 0.000 1.435 17 I CB -0.011 38.021 38.000 0.053 0.000 1.339 17 I HN 0.536 nan 8.210 nan 0.000 0.583 18 Y N 4.688 125.096 120.300 0.180 0.000 2.615 18 Y HA 0.571 5.120 4.550 -0.001 0.000 0.341 18 Y C -1.319 174.696 175.900 0.190 0.000 1.089 18 Y CA -1.572 56.631 58.100 0.172 0.000 1.049 18 Y CB 0.952 39.475 38.460 0.104 0.000 1.296 18 Y HN 0.241 nan 8.280 nan 0.000 0.470 19 K N 3.176 123.650 120.400 0.124 0.000 2.234 19 K HA 0.175 4.494 4.320 -0.001 0.000 0.277 19 K C -0.880 175.742 176.600 0.037 0.000 1.038 19 K CA -0.582 55.642 56.287 -0.106 0.000 0.888 19 K CB 1.113 33.517 32.500 -0.161 0.000 1.091 19 K HN 0.896 nan 8.250 nan 0.000 0.467 20 D N 1.315 121.645 120.400 -0.116 0.000 2.433 20 D HA -0.072 4.568 4.640 -0.001 0.000 0.255 20 D C 1.312 177.590 176.300 -0.037 0.000 1.226 20 D CA -0.036 53.993 54.000 0.049 0.000 1.015 20 D CB 0.271 41.036 40.800 -0.058 0.000 1.091 20 D HN 0.633 nan 8.370 nan 0.000 0.527 21 H N -1.152 117.960 119.070 0.069 0.000 2.541 21 H HA -0.047 4.508 4.556 -0.001 0.000 0.289 21 H C 0.166 175.446 175.328 -0.079 0.000 1.054 21 H CA 0.863 56.919 56.048 0.014 0.000 1.250 21 H CB 0.067 29.868 29.762 0.065 0.000 1.369 21 H HN 0.405 nan 8.280 nan 0.000 0.578 22 E N 0.316 120.142 120.200 -0.623 0.000 2.474 22 E HA 0.121 4.470 4.350 -0.001 0.000 0.195 22 E C 1.294 177.429 176.600 -0.775 0.000 1.039 22 E CA 0.534 56.545 56.400 -0.649 0.000 0.881 22 E CB 0.609 29.824 29.700 -0.809 0.000 0.970 22 E HN 0.755 nan 8.360 nan 0.000 0.486 23 G N 1.223 109.687 108.800 -0.560 0.000 2.132 23 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.234 23 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.234 23 G C -0.233 174.369 174.900 -0.497 0.000 0.989 23 G CA 0.069 44.893 45.100 -0.461 0.000 0.676 23 G HN 0.118 nan 8.290 nan 0.000 0.522 24 Y N -0.987 119.132 120.300 -0.303 0.000 2.519 24 Y HA 0.713 5.263 4.550 -0.001 0.000 0.324 24 Y C 0.468 176.124 175.900 -0.407 0.000 1.214 24 Y CA -2.249 55.654 58.100 -0.327 0.000 1.260 24 Y CB 0.523 38.864 38.460 -0.198 0.000 1.311 24 Y HN 0.101 nan 8.280 nan 0.000 0.505 25 Y N 0.517 120.843 120.300 0.043 0.000 2.365 25 Y HA 0.426 4.976 4.550 -0.001 0.000 0.340 25 Y C 0.358 176.158 175.900 -0.167 0.000 1.016 25 Y CA -0.324 57.723 58.100 -0.088 0.000 1.196 25 Y CB 0.748 39.184 38.460 -0.040 0.000 1.167 25 Y HN 0.469 nan 8.280 nan 0.000 0.509 26 T N 4.580 119.017 114.554 -0.197 0.000 2.865 26 T HA 0.730 5.079 4.350 -0.001 0.000 0.294 26 T C -1.311 173.225 174.700 -0.272 0.000 1.119 26 T CA -0.695 61.237 62.100 -0.280 0.000 1.007 26 T CB 2.103 70.674 68.868 -0.495 0.000 1.225 26 T HN 0.516 nan 8.240 nan 0.000 0.515 27 I N -0.633 119.955 120.570 0.031 0.000 3.066 27 I HA 0.561 4.730 4.170 -0.001 0.000 0.307 27 I C 0.568 176.858 176.117 0.289 0.000 1.366 27 I CA 0.326 61.758 61.300 0.220 0.000 0.972 27 I CB 1.572 39.671 38.000 0.166 0.000 1.307 27 I HN 0.895 nan 8.210 nan 0.000 0.470 28 G N 4.497 113.453 108.800 0.261 0.000 2.561 28 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.289 28 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.289 28 G C 0.001 174.995 174.900 0.156 0.000 1.169 28 G CA 0.401 45.606 45.100 0.174 0.000 0.980 28 G HN 0.766 nan 8.290 nan 0.000 0.550 29 I N 2.738 123.363 120.570 0.092 0.000 2.325 29 I HA 0.466 4.635 4.170 -0.001 0.000 0.285 29 I C 1.424 177.661 176.117 0.201 0.000 1.128 29 I CA 0.705 61.977 61.300 -0.046 0.000 1.261 29 I CB 0.034 37.669 38.000 -0.608 0.000 1.529 29 I HN 1.761 nan 8.210 nan 0.000 0.557 30 G N 2.593 111.565 108.800 0.287 0.000 2.176 30 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.252 30 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.252 30 G C 0.146 175.198 174.900 0.254 0.000 1.024 30 G CA -0.022 45.286 45.100 0.346 0.000 0.755 30 G HN 0.754 nan 8.290 nan 0.000 0.507 31 H N -0.275 118.896 119.070 0.168 0.000 3.004 31 H HA 0.518 5.074 4.556 -0.001 0.000 0.267 31 H C 0.775 176.114 175.328 0.018 0.000 1.165 31 H CA -0.734 55.365 56.048 0.085 0.000 1.450 31 H CB 0.276 30.104 29.762 0.110 0.000 1.488 31 H HN 0.411 nan 8.280 nan 0.000 0.478 32 L N 5.350 126.310 121.223 -0.438 0.000 2.499 32 L HA 0.047 4.386 4.340 -0.001 0.000 0.273 32 L C -0.146 176.560 176.870 -0.274 0.000 1.195 32 L CA 0.482 55.153 54.840 -0.282 0.000 0.882 32 L CB 0.349 42.264 42.059 -0.240 0.000 1.133 32 L HN 0.841 nan 8.230 nan 0.000 0.483 33 L N 2.935 124.116 121.223 -0.070 0.000 2.269 33 L HA 0.264 4.604 4.340 -0.001 0.000 0.200 33 L C 0.762 177.620 176.870 -0.020 0.000 1.069 33 L CA 0.723 55.568 54.840 0.008 0.000 0.804 33 L CB 0.011 42.114 42.059 0.073 0.000 0.987 33 L HN 0.791 nan 8.230 nan 0.000 0.468 34 T N -1.868 112.684 114.554 -0.004 0.000 2.957 34 T HA 0.221 4.570 4.350 -0.001 0.000 0.336 34 T C -0.356 174.297 174.700 -0.079 0.000 1.462 34 T CA -0.608 61.475 62.100 -0.028 0.000 1.073 34 T CB 1.811 70.704 68.868 0.042 0.000 1.319 34 T HN -0.089 nan 8.240 nan 0.000 0.485 35 K N 1.374 121.636 120.400 -0.231 0.000 2.404 35 K HA 0.243 4.563 4.320 -0.001 0.000 0.194 35 K C 0.879 177.423 176.600 -0.093 0.000 1.023 35 K CA -0.010 55.988 56.287 -0.481 0.000 1.094 35 K CB 0.311 32.383 32.500 -0.712 0.000 0.841 35 K HN 0.530 nan 8.250 nan 0.000 0.523 36 S N 0.873 116.581 115.700 0.014 0.000 2.592 36 S HA 0.177 4.647 4.470 -0.001 0.000 0.271 36 S C -1.768 172.953 174.600 0.201 0.000 1.326 36 S CA -1.334 56.920 58.200 0.089 0.000 1.024 36 S CB 0.785 64.023 63.200 0.064 0.000 0.921 36 S HN -0.042 nan 8.310 nan 0.000 0.527 37 P HA 0.101 nan 4.420 nan 0.000 0.245 37 P C 0.158 177.647 177.300 0.315 0.000 1.212 37 P CA 0.166 63.383 63.100 0.196 0.000 0.774 37 P CB -0.083 31.678 31.700 0.102 0.000 0.999 38 S N 0.249 116.091 115.700 0.236 0.000 2.475 38 S HA 0.223 4.692 4.470 -0.001 0.000 0.281 38 S C 1.071 175.653 174.600 -0.031 0.000 1.198 38 S CA -0.762 57.512 58.200 0.123 0.000 1.063 38 S CB 0.176 63.404 63.200 0.048 0.000 0.972 38 S HN -0.078 nan 8.310 nan 0.000 0.486 39 L N 4.527 125.652 121.223 -0.164 0.000 2.093 39 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 39 L C 1.666 178.365 176.870 -0.285 0.000 1.085 39 L CA 1.224 55.770 54.840 -0.489 0.000 0.755 39 L CB -0.588 41.303 42.059 -0.280 0.000 0.904 39 L HN 0.681 nan 8.230 nan 0.000 0.435 40 N N 0.479 119.096 118.700 -0.139 0.000 2.120 40 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 40 N C 1.810 177.267 175.510 -0.089 0.000 1.024 40 N CA 1.545 54.538 53.050 -0.094 0.000 0.852 40 N CB -0.289 38.169 38.487 -0.048 0.000 1.003 40 N HN 0.359 nan 8.380 nan 0.000 0.424 41 A N 0.673 123.448 122.820 -0.075 0.000 1.902 41 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 41 A C 2.310 179.850 177.584 -0.072 0.000 1.181 41 A CA 1.904 53.911 52.037 -0.049 0.000 0.623 41 A CB -0.858 18.135 19.000 -0.012 0.000 0.818 41 A HN 0.315 nan 8.150 nan 0.000 0.443 42 A N 0.053 122.782 122.820 -0.152 0.000 1.930 42 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 42 A C 2.090 179.602 177.584 -0.121 0.000 1.175 42 A CA 1.629 53.569 52.037 -0.162 0.000 0.627 42 A CB -0.360 18.392 19.000 -0.414 0.000 0.815 42 A HN 0.536 nan 8.150 nan 0.000 0.443 43 K N -0.313 120.006 120.400 -0.136 0.000 2.097 43 K HA -0.078 4.242 4.320 -0.001 0.000 0.205 43 K C 2.331 178.903 176.600 -0.047 0.000 1.050 43 K CA 1.200 57.437 56.287 -0.083 0.000 0.938 43 K CB -0.384 32.068 32.500 -0.079 0.000 0.718 43 K HN 0.419 nan 8.250 nan 0.000 0.442 44 S N 1.430 117.102 115.700 -0.046 0.000 2.353 44 S HA -0.175 4.295 4.470 -0.001 0.000 0.222 44 S C 1.899 176.490 174.600 -0.016 0.000 1.035 44 S CA 1.325 59.509 58.200 -0.027 0.000 1.025 44 S CB -0.074 63.111 63.200 -0.026 0.000 0.902 44 S HN 0.208 nan 8.310 nan 0.000 0.440 45 E N 0.766 120.958 120.200 -0.013 0.000 2.085 45 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 45 E C 2.099 178.710 176.600 0.019 0.000 0.994 45 E CA 0.987 57.392 56.400 0.008 0.000 0.801 45 E CB -0.713 28.996 29.700 0.016 0.000 0.743 45 E HN 0.475 nan 8.360 nan 0.000 0.453 46 L N 1.971 123.199 121.223 0.009 0.000 2.017 46 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 46 L C 1.545 178.412 176.870 -0.004 0.000 1.073 46 L CA 1.985 56.831 54.840 0.010 0.000 0.745 46 L CB -0.606 41.455 42.059 0.003 0.000 0.894 46 L HN -0.078 nan 8.230 nan 0.000 0.432 47 D N -0.359 120.035 120.400 -0.008 0.000 2.144 47 D HA -0.237 4.403 4.640 -0.001 0.000 0.199 47 D C 2.124 178.419 176.300 -0.008 0.000 0.984 47 D CA 1.495 55.489 54.000 -0.009 0.000 0.834 47 D CB -0.142 40.651 40.800 -0.011 0.000 0.955 47 D HN 0.439 nan 8.370 nan 0.000 0.465 48 K N 0.712 121.110 120.400 -0.004 0.000 2.057 48 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 48 K C 1.962 178.561 176.600 -0.002 0.000 1.049 48 K CA 1.365 57.651 56.287 -0.001 0.000 0.931 48 K CB -0.027 32.474 32.500 0.002 0.000 0.714 48 K HN 0.039 nan 8.250 nan 0.000 0.440 49 A N 1.028 123.847 122.820 -0.002 0.000 1.929 49 A HA -0.055 4.265 4.320 -0.001 0.000 0.216 49 A C 1.997 179.561 177.584 -0.033 0.000 1.176 49 A CA 1.071 53.098 52.037 -0.017 0.000 0.628 49 A CB -0.272 18.707 19.000 -0.036 0.000 0.816 49 A HN 0.306 nan 8.150 nan 0.000 0.444 50 I N -1.484 119.068 120.570 -0.030 0.000 2.703 50 I HA 0.088 4.257 4.170 -0.001 0.000 0.259 50 I C 1.754 177.862 176.117 -0.015 0.000 1.151 50 I CA 1.499 62.783 61.300 -0.026 0.000 1.470 50 I CB -1.278 36.709 38.000 -0.023 0.000 1.112 50 I HN 0.526 nan 8.210 nan 0.000 0.437 51 G N 2.806 111.599 108.800 -0.011 0.000 2.140 51 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.211 51 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.211 51 G C 0.313 175.210 174.900 -0.006 0.000 1.013 51 G CA 0.350 45.446 45.100 -0.007 0.000 0.705 51 G HN 0.607 nan 8.290 nan 0.000 0.508 52 R N -1.959 118.537 120.500 -0.007 0.000 2.712 52 R HA 0.489 4.828 4.340 -0.001 0.000 0.272 52 R C -1.290 175.007 176.300 -0.006 0.000 1.032 52 R CA -0.971 55.126 56.100 -0.006 0.000 0.874 52 R CB 0.153 30.451 30.300 -0.005 0.000 1.256 52 R HN 0.002 nan 8.270 nan 0.000 0.468 53 N N 0.817 119.513 118.700 -0.006 0.000 2.402 53 N HA 0.051 4.791 4.740 -0.001 0.000 0.259 53 N C 0.613 176.120 175.510 -0.006 0.000 1.167 53 N CA 0.383 53.429 53.050 -0.007 0.000 0.949 53 N CB 1.412 39.895 38.487 -0.006 0.000 1.212 53 N HN 0.674 nan 8.380 nan 0.000 0.493 54 T N -0.164 114.386 114.554 -0.006 0.000 3.044 54 T HA 0.036 4.385 4.350 -0.001 0.000 0.255 54 T C 1.013 175.712 174.700 -0.003 0.000 1.073 54 T CA 0.139 62.237 62.100 -0.003 0.000 1.125 54 T CB -0.063 68.804 68.868 -0.002 0.000 0.908 54 T HN 0.496 nan 8.240 nan 0.000 0.480 55 N N 0.829 119.524 118.700 -0.008 0.000 2.800 55 N HA -0.171 4.568 4.740 -0.001 0.000 0.250 55 N C 0.968 176.473 175.510 -0.007 0.000 1.078 55 N CA 1.623 54.669 53.050 -0.008 0.000 0.804 55 N CB -1.551 36.934 38.487 -0.003 0.000 1.135 55 N HN 1.214 nan 8.380 nan 0.000 0.565 56 G N -3.045 105.751 108.800 -0.007 0.000 2.157 56 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.248 56 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.248 56 G C -0.148 174.765 174.900 0.022 0.000 0.979 56 G CA 0.317 45.417 45.100 -0.000 0.000 0.650 56 G HN 0.832 nan 8.290 nan 0.000 0.529 57 V N 1.960 121.886 119.914 0.020 0.000 2.735 57 V HA 0.839 4.959 4.120 -0.001 0.000 0.310 57 V C 0.499 176.607 176.094 0.023 0.000 1.061 57 V CA -0.360 61.957 62.300 0.028 0.000 0.913 57 V CB 1.996 33.832 31.823 0.023 0.000 1.005 57 V HN 0.757 nan 8.190 nan 0.000 0.428 58 I N 0.590 121.178 120.570 0.030 0.000 3.264 58 I HA 0.860 5.030 4.170 -0.001 0.000 0.315 58 I C 0.032 176.162 176.117 0.022 0.000 1.154 58 I CA -0.652 60.661 61.300 0.022 0.000 0.962 58 I CB 2.547 40.560 38.000 0.023 0.000 1.265 58 I HN 0.658 nan 8.210 nan 0.000 0.463 59 T N -1.311 113.253 114.554 0.017 0.000 2.912 59 T HA 0.292 4.641 4.350 -0.001 0.000 0.280 59 T C 0.834 175.546 174.700 0.020 0.000 0.989 59 T CA -0.571 61.538 62.100 0.016 0.000 0.995 59 T CB 1.804 70.678 68.868 0.011 0.000 1.077 59 T HN 0.885 nan 8.240 nan 0.000 0.531 60 K N 0.183 120.593 120.400 0.017 0.000 2.063 60 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 60 K C 1.405 178.021 176.600 0.026 0.000 1.048 60 K CA 1.932 58.230 56.287 0.019 0.000 0.928 60 K CB -0.452 32.055 32.500 0.011 0.000 0.713 60 K HN 0.633 nan 8.250 nan 0.000 0.442 61 D N 0.871 121.283 120.400 0.020 0.000 2.117 61 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 61 D C 1.813 178.130 176.300 0.029 0.000 0.987 61 D CA 1.191 55.203 54.000 0.021 0.000 0.829 61 D CB 0.005 40.811 40.800 0.011 0.000 0.961 61 D HN 0.413 nan 8.370 nan 0.000 0.460 62 E N 0.553 120.767 120.200 0.023 0.000 2.106 62 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 62 E C 2.107 178.725 176.600 0.031 0.000 0.984 62 E CA 0.814 57.225 56.400 0.018 0.000 0.806 62 E CB 0.010 29.715 29.700 0.008 0.000 0.750 62 E HN 0.161 nan 8.360 nan 0.000 0.458 63 A N 1.336 124.182 122.820 0.044 0.000 1.933 63 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 63 A C 1.901 179.562 177.584 0.129 0.000 1.175 63 A CA 1.416 53.494 52.037 0.067 0.000 0.628 63 A CB -0.354 18.679 19.000 0.054 0.000 0.814 63 A HN 0.139 nan 8.150 nan 0.000 0.444 64 E N -0.621 119.653 120.200 0.123 0.000 2.150 64 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 64 E C 2.038 178.759 176.600 0.201 0.000 0.985 64 E CA 1.265 57.783 56.400 0.198 0.000 0.814 64 E CB -0.051 29.723 29.700 0.123 0.000 0.752 64 E HN 0.650 nan 8.360 nan 0.000 0.466 65 K N 0.713 121.182 120.400 0.116 0.000 2.001 65 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 65 K C 2.055 178.721 176.600 0.110 0.000 1.048 65 K CA 0.819 57.157 56.287 0.085 0.000 0.932 65 K CB -0.020 32.503 32.500 0.038 0.000 0.715 65 K HN 0.055 nan 8.250 nan 0.000 0.437 66 L N 0.319 121.593 121.223 0.085 0.000 2.043 66 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 66 L C 2.458 179.499 176.870 0.285 0.000 1.075 66 L CA 1.145 56.020 54.840 0.060 0.000 0.752 66 L CB -0.545 41.436 42.059 -0.131 0.000 0.891 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 F N 1.342 121.396 119.950 0.174 0.000 2.102 67 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 67 F C 2.489 178.478 175.800 0.314 0.000 1.105 67 F CA 1.422 59.591 58.000 0.282 0.000 1.239 67 F CB -0.600 38.547 39.000 0.246 0.000 0.991 67 F HN 0.107 nan 8.300 nan 0.000 0.474 68 N N 0.534 119.370 118.700 0.227 0.000 2.104 68 N HA -0.214 4.525 4.740 -0.001 0.000 0.190 68 N C 1.878 177.461 175.510 0.122 0.000 1.024 68 N CA 1.643 54.781 53.050 0.146 0.000 0.853 68 N CB -0.573 37.966 38.487 0.087 0.000 1.008 68 N HN 0.506 nan 8.380 nan 0.000 0.424 69 Q N 0.359 120.236 119.800 0.129 0.000 2.096 69 Q HA -0.126 4.214 4.340 -0.001 0.000 0.204 69 Q C 1.188 177.259 176.000 0.118 0.000 0.982 69 Q CA 1.224 57.089 55.803 0.104 0.000 0.850 69 Q CB 0.003 28.796 28.738 0.092 0.000 0.901 69 Q HN 0.338 nan 8.270 nan 0.000 0.422 70 D N -0.361 120.158 120.400 0.198 0.000 2.144 70 D HA -0.110 4.530 4.640 -0.001 0.000 0.200 70 D C 1.928 178.364 176.300 0.226 0.000 0.978 70 D CA 0.846 54.973 54.000 0.212 0.000 0.833 70 D CB -0.066 40.948 40.800 0.356 0.000 0.961 70 D HN 0.057 nan 8.370 nan 0.000 0.470 71 V N 1.209 121.214 119.914 0.152 0.000 2.358 71 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 71 V C 2.204 178.284 176.094 -0.022 0.000 1.047 71 V CA 1.485 63.768 62.300 -0.028 0.000 1.035 71 V CB -0.337 31.179 31.823 -0.511 0.000 0.658 71 V HN 0.185 nan 8.190 nan 0.000 0.452 72 D N 0.247 120.653 120.400 0.009 0.000 2.116 72 D HA -0.219 4.420 4.640 -0.001 0.000 0.193 72 D C 2.188 178.487 176.300 -0.001 0.000 0.998 72 D CA 1.857 55.863 54.000 0.011 0.000 0.836 72 D CB 0.174 40.995 40.800 0.035 0.000 0.951 72 D HN 0.420 nan 8.370 nan 0.000 0.449 73 A N 1.052 123.880 122.820 0.012 0.000 1.902 73 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 73 A C 2.381 179.949 177.584 -0.026 0.000 1.181 73 A CA 2.265 54.297 52.037 -0.009 0.000 0.623 73 A CB -0.713 18.282 19.000 -0.008 0.000 0.818 73 A HN 0.328 nan 8.150 nan 0.000 0.443 74 A N -0.473 122.346 122.820 -0.002 0.000 1.908 74 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 74 A C 2.242 179.789 177.584 -0.062 0.000 1.181 74 A CA 1.937 53.969 52.037 -0.007 0.000 0.627 74 A CB -0.989 18.069 19.000 0.096 0.000 0.818 74 A HN 0.423 nan 8.150 nan 0.000 0.445 75 V N -0.203 119.666 119.914 -0.074 0.000 2.295 75 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 75 V C 2.609 178.609 176.094 -0.158 0.000 1.049 75 V CA 2.248 64.462 62.300 -0.143 0.000 1.024 75 V CB -0.825 30.934 31.823 -0.106 0.000 0.648 75 V HN 0.515 nan 8.190 nan 0.000 0.447 76 R N 0.040 120.483 120.500 -0.095 0.000 2.120 76 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 76 R C 2.451 178.696 176.300 -0.091 0.000 1.123 76 R CA 1.326 57.376 56.100 -0.084 0.000 0.975 76 R CB -0.767 29.504 30.300 -0.049 0.000 0.866 76 R HN 0.621 nan 8.270 nan 0.000 0.446 77 G N 1.201 109.949 108.800 -0.087 0.000 2.446 77 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 77 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 77 G C 1.412 176.249 174.900 -0.105 0.000 1.168 77 G CA 0.708 45.758 45.100 -0.083 0.000 0.771 77 G HN 0.174 nan 8.290 nan 0.000 0.551 78 I N 0.536 121.016 120.570 -0.151 0.000 2.127 78 I HA -0.187 3.982 4.170 -0.001 0.000 0.241 78 I C 2.693 178.694 176.117 -0.193 0.000 1.075 78 I CA 0.979 62.158 61.300 -0.201 0.000 1.334 78 I CB -0.254 37.523 38.000 -0.372 0.000 1.040 78 I HN 0.120 nan 8.210 nan 0.000 0.405 79 L N -0.221 120.873 121.223 -0.216 0.000 2.191 79 L HA -0.161 4.179 4.340 -0.001 0.000 0.212 79 L C 2.563 179.385 176.870 -0.080 0.000 1.103 79 L CA 1.164 55.914 54.840 -0.149 0.000 0.769 79 L CB -0.606 41.376 42.059 -0.129 0.000 0.908 79 L HN 0.156 nan 8.230 nan 0.000 0.438 80 R N -0.269 120.187 120.500 -0.074 0.000 2.200 80 R HA 0.016 4.356 4.340 -0.001 0.000 0.208 80 R C 0.788 177.065 176.300 -0.039 0.000 1.033 80 R CA 0.020 56.091 56.100 -0.048 0.000 1.000 80 R CB -0.027 30.244 30.300 -0.047 0.000 0.906 80 R HN 0.281 nan 8.270 nan 0.000 0.462 81 N N 0.467 119.139 118.700 -0.047 0.000 2.444 81 N HA 0.055 4.794 4.740 -0.001 0.000 0.271 81 N C 0.403 175.901 175.510 -0.019 0.000 1.069 81 N CA 0.131 53.161 53.050 -0.033 0.000 0.965 81 N CB 1.745 40.207 38.487 -0.041 0.000 1.092 81 N HN 0.024 nan 8.380 nan 0.000 0.476 82 A N 4.859 127.673 122.820 -0.011 0.000 1.978 82 A HA -0.138 4.182 4.320 -0.001 0.000 0.220 82 A C 1.828 179.415 177.584 0.005 0.000 1.170 82 A CA 1.349 53.385 52.037 -0.001 0.000 0.636 82 A CB -0.069 18.930 19.000 -0.001 0.000 0.810 82 A HN 0.795 nan 8.150 nan 0.000 0.448 83 K N -0.775 119.627 120.400 0.003 0.000 2.262 83 K HA 0.211 4.531 4.320 -0.001 0.000 0.200 83 K C 1.645 178.254 176.600 0.016 0.000 1.049 83 K CA 0.672 56.965 56.287 0.009 0.000 0.979 83 K CB -0.115 32.390 32.500 0.009 0.000 0.773 83 K HN 0.438 nan 8.250 nan 0.000 0.474 84 L N 1.041 122.269 121.223 0.007 0.000 2.168 84 L HA -0.003 4.336 4.340 -0.001 0.000 0.203 84 L C 2.586 179.491 176.870 0.058 0.000 1.078 84 L CA 0.702 55.554 54.840 0.019 0.000 0.780 84 L CB -0.292 41.756 42.059 -0.019 0.000 0.939 84 L HN 0.081 nan 8.230 nan 0.000 0.451 85 K N 0.679 121.098 120.400 0.031 0.000 2.020 85 K HA -0.191 4.128 4.320 -0.001 0.000 0.212 85 K C -0.550 176.129 176.600 0.132 0.000 1.050 85 K CA 1.864 58.191 56.287 0.066 0.000 0.929 85 K CB -0.848 31.667 32.500 0.024 0.000 0.714 85 K HN 0.167 nan 8.250 nan 0.000 0.443 86 P HA -0.113 nan 4.420 nan 0.000 0.218 86 P C 1.456 178.810 177.300 0.089 0.000 1.149 86 P CA 0.967 64.112 63.100 0.075 0.000 0.817 86 P CB 0.021 31.748 31.700 0.044 0.000 0.785 87 V N -1.208 118.767 119.914 0.101 0.000 2.323 87 V HA -0.240 3.879 4.120 -0.001 0.000 0.244 87 V C 2.447 178.630 176.094 0.150 0.000 1.041 87 V CA 1.564 63.927 62.300 0.105 0.000 1.025 87 V CB -1.526 30.352 31.823 0.091 0.000 0.656 87 V HN -0.013 nan 8.190 nan 0.000 0.451 88 Y N 1.721 122.050 120.300 0.047 0.000 2.128 88 Y HA -0.282 4.267 4.550 -0.002 0.000 0.284 88 Y C 2.286 178.217 175.900 0.051 0.000 1.154 88 Y CA 2.153 60.285 58.100 0.054 0.000 1.149 88 Y CB -0.366 38.114 38.460 0.034 0.000 0.976 88 Y HN 0.302 nan 8.280 nan 0.000 0.505 89 D N -0.825 119.680 120.400 0.175 0.000 2.264 89 D HA -0.133 4.507 4.640 -0.001 0.000 0.208 89 D C 2.309 178.613 176.300 0.006 0.000 0.966 89 D CA 1.403 55.446 54.000 0.071 0.000 0.864 89 D CB -0.311 40.560 40.800 0.118 0.000 0.933 89 D HN 0.522 nan 8.370 nan 0.000 0.499 90 S N -0.773 114.943 115.700 0.027 0.000 2.501 90 S HA 0.052 4.522 4.470 -0.001 0.000 0.220 90 S C 1.024 175.648 174.600 0.041 0.000 0.997 90 S CA -0.176 58.044 58.200 0.033 0.000 0.919 90 S CB -0.015 63.214 63.200 0.048 0.000 0.778 90 S HN 0.076 nan 8.310 nan 0.000 0.523 91 L N 3.087 124.313 121.223 0.004 0.000 2.421 91 L HA 0.352 4.692 4.340 -0.001 0.000 0.263 91 L C 0.598 177.429 176.870 -0.065 0.000 1.122 91 L CA -0.909 53.943 54.840 0.019 0.000 0.804 91 L CB 0.423 42.477 42.059 -0.007 0.000 1.150 91 L HN 0.377 nan 8.230 nan 0.000 0.457 92 D N 1.040 121.411 120.400 -0.048 0.000 2.384 92 D HA 0.061 4.700 4.640 -0.001 0.000 0.244 92 D C 0.797 177.011 176.300 -0.143 0.000 1.251 92 D CA -0.059 53.888 54.000 -0.087 0.000 0.961 92 D CB 1.261 42.009 40.800 -0.087 0.000 1.116 92 D HN 0.576 nan 8.370 nan 0.000 0.484 93 A N 0.780 123.529 122.820 -0.117 0.000 1.908 93 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 93 A C 2.399 179.897 177.584 -0.142 0.000 1.181 93 A CA 1.775 53.753 52.037 -0.098 0.000 0.627 93 A CB -0.954 18.033 19.000 -0.022 0.000 0.818 93 A HN 0.447 nan 8.150 nan 0.000 0.445 94 V N -0.088 119.673 119.914 -0.256 0.000 2.307 94 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 94 V C 2.620 178.413 176.094 -0.501 0.000 1.045 94 V CA 2.226 64.204 62.300 -0.537 0.000 1.024 94 V CB -0.817 30.547 31.823 -0.765 0.000 0.651 94 V HN 0.534 nan 8.190 nan 0.000 0.449 95 R N -0.347 119.935 120.500 -0.364 0.000 2.115 95 R HA -0.088 4.251 4.340 -0.001 0.000 0.230 95 R C 2.508 178.712 176.300 -0.159 0.000 1.111 95 R CA 1.097 57.033 56.100 -0.273 0.000 0.976 95 R CB -0.340 29.873 30.300 -0.145 0.000 0.870 95 R HN 0.448 nan 8.270 nan 0.000 0.445 96 R N 0.477 120.878 120.500 -0.164 0.000 2.105 96 R HA -0.130 4.210 4.340 -0.001 0.000 0.239 96 R C 2.322 178.618 176.300 -0.007 0.000 1.135 96 R CA 1.535 57.554 56.100 -0.135 0.000 0.967 96 R CB -0.345 29.761 30.300 -0.324 0.000 0.861 96 R HN 0.221 nan 8.270 nan 0.000 0.442 97 A N 0.845 123.615 122.820 -0.083 0.000 1.933 97 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 97 A C 2.313 179.819 177.584 -0.129 0.000 1.175 97 A CA 1.683 53.693 52.037 -0.046 0.000 0.628 97 A CB -0.592 18.461 19.000 0.087 0.000 0.814 97 A HN 0.419 nan 8.150 nan 0.000 0.444 98 A N -0.782 121.842 122.820 -0.326 0.000 1.969 98 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 98 A C 2.087 179.509 177.584 -0.270 0.000 1.169 98 A CA 1.601 53.326 52.037 -0.520 0.000 0.635 98 A CB -0.499 17.734 19.000 -1.278 0.000 0.810 98 A HN 0.575 nan 8.150 nan 0.000 0.445 99 L N -0.020 121.200 121.223 -0.005 0.000 2.056 99 L HA -0.065 4.274 4.340 -0.001 0.000 0.207 99 L C 2.200 179.136 176.870 0.110 0.000 1.078 99 L CA 1.598 56.578 54.840 0.232 0.000 0.749 99 L CB -0.420 41.841 42.059 0.336 0.000 0.901 99 L HN 0.431 nan 8.230 nan 0.000 0.433 100 I N -0.349 120.275 120.570 0.090 0.000 2.226 100 I HA -0.320 3.850 4.170 -0.001 0.000 0.245 100 I C 2.398 178.542 176.117 0.045 0.000 1.100 100 I CA 1.399 62.730 61.300 0.052 0.000 1.374 100 I CB -0.625 37.389 38.000 0.024 0.000 1.057 100 I HN 0.438 nan 8.210 nan 0.000 0.413 101 N N 1.383 120.089 118.700 0.009 0.000 2.061 101 N HA -0.222 4.518 4.740 -0.001 0.000 0.193 101 N C 1.956 177.529 175.510 0.105 0.000 1.030 101 N CA 1.926 54.999 53.050 0.037 0.000 0.856 101 N CB -0.134 38.369 38.487 0.026 0.000 1.023 101 N HN 0.291 nan 8.380 nan 0.000 0.424 102 M N -0.047 119.574 119.600 0.034 0.000 2.117 102 M HA -0.130 4.350 4.480 -0.001 0.000 0.262 102 M C 2.228 178.479 176.300 -0.082 0.000 1.065 102 M CA 1.067 56.313 55.300 -0.089 0.000 1.114 102 M CB -0.156 32.288 32.600 -0.261 0.000 1.361 102 M HN -0.046 nan 8.290 nan 0.000 0.408 103 V N -0.145 119.752 119.914 -0.029 0.000 2.343 103 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 103 V C 2.111 178.228 176.094 0.038 0.000 1.051 103 V CA 1.793 64.073 62.300 -0.033 0.000 1.036 103 V CB -0.815 30.987 31.823 -0.035 0.000 0.654 103 V HN 0.374 nan 8.190 nan 0.000 0.451 104 F N 0.661 120.584 119.950 -0.045 0.000 2.126 104 F HA -0.242 4.284 4.527 -0.001 0.000 0.299 104 F C 2.578 178.384 175.800 0.011 0.000 1.096 104 F CA 2.385 60.382 58.000 -0.006 0.000 1.255 104 F CB -0.204 38.812 39.000 0.027 0.000 0.997 104 F HN 0.112 nan 8.300 nan 0.000 0.479 105 Q N 0.044 120.012 119.800 0.281 0.000 2.016 105 Q HA -0.199 4.140 4.340 -0.001 0.000 0.200 105 Q C 2.042 178.067 176.000 0.042 0.000 0.978 105 Q CA 2.169 58.084 55.803 0.188 0.000 0.833 105 Q CB -0.124 28.744 28.738 0.217 0.000 0.895 105 Q HN 0.634 nan 8.270 nan 0.000 0.427 106 M N -2.468 117.115 119.600 -0.028 0.000 2.333 106 M HA 0.388 4.868 4.480 -0.001 0.000 0.257 106 M C 0.373 176.623 176.300 -0.082 0.000 1.078 106 M CA 0.578 55.844 55.300 -0.057 0.000 1.005 106 M CB 1.351 33.897 32.600 -0.090 0.000 1.444 106 M HN 0.114 nan 8.290 nan 0.000 0.496 107 G N 2.446 111.187 108.800 -0.097 0.000 2.692 107 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.686 107 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.686 107 G C -0.015 174.822 174.900 -0.105 0.000 1.243 107 G CA 0.049 45.090 45.100 -0.097 0.000 0.782 107 G HN 0.661 nan 8.290 nan 0.000 0.625 108 E N -0.178 119.969 120.200 -0.089 0.000 2.077 108 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 108 E C 2.219 178.771 176.600 -0.079 0.000 0.989 108 E CA 2.073 58.422 56.400 -0.085 0.000 0.800 108 E CB -0.360 29.297 29.700 -0.071 0.000 0.746 108 E HN 0.565 nan 8.360 nan 0.000 0.452 109 T N 0.416 114.933 114.554 -0.062 0.000 2.684 109 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 109 T C 1.745 176.422 174.700 -0.038 0.000 1.036 109 T CA 1.497 63.573 62.100 -0.040 0.000 1.148 109 T CB -0.744 68.108 68.868 -0.026 0.000 0.863 109 T HN 0.492 nan 8.240 nan 0.000 0.436 110 G N 0.950 109.714 108.800 -0.059 0.000 2.446 110 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 110 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 110 G C 1.696 176.480 174.900 -0.193 0.000 1.168 110 G CA 1.096 46.158 45.100 -0.065 0.000 0.771 110 G HN 0.454 nan 8.290 nan 0.000 0.551 111 V N 1.505 121.229 119.914 -0.317 0.000 2.379 111 V HA -0.035 4.084 4.120 -0.001 0.000 0.245 111 V C 3.290 179.233 176.094 -0.252 0.000 1.044 111 V CA 1.709 63.702 62.300 -0.513 0.000 1.036 111 V CB -0.807 30.780 31.823 -0.392 0.000 0.664 111 V HN 0.466 nan 8.190 nan 0.000 0.453 112 A N 0.763 123.518 122.820 -0.109 0.000 2.076 112 A HA -0.103 4.216 4.320 -0.001 0.000 0.220 112 A C 2.247 179.859 177.584 0.048 0.000 1.160 112 A CA 1.705 53.727 52.037 -0.025 0.000 0.653 112 A CB -0.915 18.072 19.000 -0.021 0.000 0.801 112 A HN 0.564 nan 8.150 nan 0.000 0.455 113 G N -1.977 106.883 108.800 0.101 0.000 2.744 113 G HA2 0.134 4.094 3.960 -0.001 0.000 0.211 113 G HA3 0.134 4.094 3.960 -0.001 0.000 0.211 113 G C 0.282 175.377 174.900 0.325 0.000 1.143 113 G CA -0.024 45.191 45.100 0.191 0.000 0.788 113 G HN 0.345 nan 8.290 nan 0.000 0.534 114 F N 2.208 122.145 119.950 -0.022 0.000 2.752 114 F HA 0.275 4.801 4.527 -0.002 0.000 0.332 114 F C 1.873 177.657 175.800 -0.027 0.000 1.188 114 F CA -1.093 56.894 58.000 -0.023 0.000 1.296 114 F CB -0.695 38.278 39.000 -0.045 0.000 1.526 114 F HN -0.089 nan 8.300 nan 0.000 0.576 115 T N -0.148 114.484 114.554 0.130 0.000 2.597 115 T HA -0.266 4.084 4.350 -0.001 0.000 0.267 115 T C 2.051 176.773 174.700 0.037 0.000 1.053 115 T CA 1.950 64.088 62.100 0.063 0.000 1.165 115 T CB -0.045 68.843 68.868 0.035 0.000 0.863 115 T HN 0.336 nan 8.240 nan 0.000 0.427 116 N N 0.997 119.706 118.700 0.016 0.000 2.069 116 N HA -0.053 4.687 4.740 -0.001 0.000 0.191 116 N C 2.238 177.746 175.510 -0.004 0.000 1.031 116 N CA 1.211 54.257 53.050 -0.007 0.000 0.852 116 N CB -0.658 37.812 38.487 -0.027 0.000 1.018 116 N HN 0.272 nan 8.380 nan 0.000 0.423 117 S N 1.347 117.060 115.700 0.021 0.000 2.368 117 S HA 0.030 4.499 4.470 -0.001 0.000 0.225 117 S C 2.185 176.775 174.600 -0.016 0.000 1.030 117 S CA 0.570 58.779 58.200 0.015 0.000 0.999 117 S CB -0.265 62.990 63.200 0.092 0.000 0.844 117 S HN 0.230 nan 8.310 nan 0.000 0.459 118 L N 1.120 122.353 121.223 0.017 0.000 2.012 118 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 118 L C 2.739 179.599 176.870 -0.016 0.000 1.073 118 L CA 1.689 56.528 54.840 -0.002 0.000 0.748 118 L CB -0.550 41.523 42.059 0.024 0.000 0.891 118 L HN 0.296 nan 8.230 nan 0.000 0.431 119 R N 0.341 120.832 120.500 -0.015 0.000 2.081 119 R HA -0.184 4.156 4.340 -0.001 0.000 0.235 119 R C 2.318 178.582 176.300 -0.060 0.000 1.131 119 R CA 1.613 57.695 56.100 -0.031 0.000 0.960 119 R CB -0.196 30.089 30.300 -0.025 0.000 0.856 119 R HN 0.261 nan 8.270 nan 0.000 0.436 120 M N 0.539 120.099 119.600 -0.066 0.000 2.117 120 M HA -0.170 4.309 4.480 -0.001 0.000 0.262 120 M C 2.275 178.488 176.300 -0.145 0.000 1.065 120 M CA 1.619 56.857 55.300 -0.103 0.000 1.114 120 M CB -0.222 32.331 32.600 -0.077 0.000 1.361 120 M HN 0.194 nan 8.290 nan 0.000 0.408 121 L N -0.377 120.794 121.223 -0.087 0.000 2.046 121 L HA -0.259 4.080 4.340 -0.001 0.000 0.208 121 L C 2.649 179.481 176.870 -0.062 0.000 1.077 121 L CA 1.519 56.345 54.840 -0.022 0.000 0.747 121 L CB -0.663 41.385 42.059 -0.018 0.000 0.896 121 L HN 0.389 nan 8.230 nan 0.000 0.432 122 Q N 0.044 119.814 119.800 -0.052 0.000 2.124 122 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 122 Q C 1.976 177.906 176.000 -0.117 0.000 0.977 122 Q CA 1.500 57.277 55.803 -0.043 0.000 0.850 122 Q CB 0.081 28.804 28.738 -0.026 0.000 0.901 122 Q HN 0.538 nan 8.270 nan 0.000 0.429 123 Q N -0.084 119.611 119.800 -0.175 0.000 2.444 123 Q HA 0.011 4.350 4.340 -0.001 0.000 0.206 123 Q C -0.332 175.431 176.000 -0.395 0.000 0.948 123 Q CA 0.389 56.060 55.803 -0.219 0.000 0.946 123 Q CB 0.350 28.983 28.738 -0.175 0.000 1.027 123 Q HN 0.240 nan 8.270 nan 0.000 0.513 124 K N 0.439 120.444 120.400 -0.658 0.000 3.192 124 K HA -0.182 4.137 4.320 -0.001 0.000 0.278 124 K C -0.555 175.177 176.600 -1.448 0.000 1.164 124 K CA 0.496 55.914 56.287 -1.449 0.000 0.816 124 K CB -1.297 30.660 32.500 -0.904 0.000 1.256 124 K HN 0.266 nan 8.250 nan 0.000 0.497 125 R N 0.435 120.444 120.500 -0.818 0.000 3.235 125 R HA 0.092 4.431 4.340 -0.001 0.000 0.232 125 R C 0.762 176.907 176.300 -0.259 0.000 1.475 125 R CA -0.269 55.559 56.100 -0.453 0.000 1.405 125 R CB -0.199 29.957 30.300 -0.240 0.000 1.266 125 R HN 0.278 nan 8.270 nan 0.000 0.650 126 W N 0.750 122.047 121.300 -0.005 0.000 2.333 126 W HA -0.186 4.474 4.660 0.000 0.000 0.316 126 W C 1.228 177.755 176.519 0.013 0.000 1.215 126 W CA 0.614 57.964 57.345 0.009 0.000 1.278 126 W CB -0.092 29.386 29.460 0.031 0.000 1.154 126 W HN 0.403 nan 8.180 nan 0.000 0.486 127 D N 0.228 120.766 120.400 0.230 0.000 2.123 127 D HA -0.179 4.460 4.640 -0.001 0.000 0.196 127 D C 1.783 178.131 176.300 0.080 0.000 0.992 127 D CA 1.762 55.844 54.000 0.136 0.000 0.833 127 D CB -0.325 40.532 40.800 0.096 0.000 0.954 127 D HN 0.254 nan 8.370 nan 0.000 0.455 128 E N 0.333 120.556 120.200 0.039 0.000 2.051 128 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 128 E C 2.165 178.775 176.600 0.018 0.000 0.991 128 E CA 0.997 57.401 56.400 0.007 0.000 0.799 128 E CB -0.129 29.553 29.700 -0.029 0.000 0.748 128 E HN 0.253 nan 8.360 nan 0.000 0.449 129 A N 1.476 124.317 122.820 0.034 0.000 1.908 129 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 129 A C 2.400 180.022 177.584 0.063 0.000 1.181 129 A CA 1.901 53.957 52.037 0.031 0.000 0.627 129 A CB -0.783 18.238 19.000 0.034 0.000 0.818 129 A HN 0.310 nan 8.150 nan 0.000 0.445 130 A N -0.963 121.921 122.820 0.107 0.000 1.972 130 A HA 0.056 4.375 4.320 -0.001 0.000 0.219 130 A C 2.215 179.834 177.584 0.058 0.000 1.169 130 A CA 1.695 53.808 52.037 0.126 0.000 0.635 130 A CB -0.689 18.401 19.000 0.149 0.000 0.810 130 A HN 0.372 nan 8.150 nan 0.000 0.446 131 V N 0.721 120.650 119.914 0.025 0.000 2.379 131 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 131 V C 2.469 178.542 176.094 -0.034 0.000 1.044 131 V CA 1.920 64.206 62.300 -0.023 0.000 1.036 131 V CB -0.755 31.055 31.823 -0.020 0.000 0.664 131 V HN 0.737 nan 8.190 nan 0.000 0.453 132 N N 0.316 119.009 118.700 -0.010 0.000 2.120 132 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 132 N C 1.908 177.419 175.510 0.002 0.000 1.024 132 N CA 1.454 54.492 53.050 -0.021 0.000 0.852 132 N CB -0.092 38.382 38.487 -0.021 0.000 1.003 132 N HN 0.407 nan 8.380 nan 0.000 0.424 133 L N 0.833 122.105 121.223 0.082 0.000 2.127 133 L HA -0.127 4.213 4.340 -0.001 0.000 0.211 133 L C 2.447 179.461 176.870 0.240 0.000 1.089 133 L CA 1.117 56.101 54.840 0.240 0.000 0.757 133 L CB -0.341 41.949 42.059 0.385 0.000 0.899 133 L HN 0.192 nan 8.230 nan 0.000 0.434 134 A N -0.547 122.264 122.820 -0.016 0.000 2.119 134 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 134 A C 1.294 178.734 177.584 -0.241 0.000 1.153 134 A CA 0.692 52.497 52.037 -0.387 0.000 0.692 134 A CB -0.221 18.328 19.000 -0.753 0.000 0.799 134 A HN 0.275 nan 8.150 nan 0.000 0.458 135 K N 1.862 122.210 120.400 -0.087 0.000 2.502 135 K HA 0.227 4.547 4.320 -0.001 0.000 0.244 135 K C -0.625 175.977 176.600 0.003 0.000 1.249 135 K CA 0.202 56.461 56.287 -0.046 0.000 1.193 135 K CB -0.212 32.252 32.500 -0.060 0.000 1.674 135 K HN 0.497 nan 8.250 nan 0.000 0.302 136 S N -0.949 114.819 115.700 0.114 0.000 2.579 136 S HA 0.313 4.782 4.470 -0.001 0.000 0.272 136 S C 0.585 175.335 174.600 0.250 0.000 1.141 136 S CA -1.159 57.142 58.200 0.170 0.000 0.843 136 S CB 2.272 65.660 63.200 0.313 0.000 1.122 136 S HN 0.323 nan 8.310 nan 0.000 0.468 137 R N -0.061 120.580 120.500 0.234 0.000 2.096 137 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 137 R C 1.763 178.255 176.300 0.320 0.000 1.127 137 R CA 1.991 58.226 56.100 0.225 0.000 0.968 137 R CB -0.663 29.766 30.300 0.215 0.000 0.861 137 R HN 0.856 nan 8.270 nan 0.000 0.440 138 W N 0.745 122.233 121.300 0.312 0.000 2.318 138 W HA -0.306 4.354 4.660 0.001 0.000 0.313 138 W C 1.983 178.783 176.519 0.469 0.000 1.221 138 W CA 2.010 59.633 57.345 0.463 0.000 1.266 138 W CB -1.024 28.727 29.460 0.485 0.000 1.150 138 W HN 0.195 nan 8.180 nan 0.000 0.496 139 Y N 1.569 121.893 120.300 0.039 0.000 2.133 139 Y HA -0.237 4.312 4.550 -0.001 0.000 0.287 139 Y C 2.265 178.068 175.900 -0.161 0.000 1.134 139 Y CA 2.800 60.750 58.100 -0.251 0.000 1.133 139 Y CB -1.090 37.324 38.460 -0.076 0.000 0.987 139 Y HN 0.001 nan 8.280 nan 0.000 0.502 140 N N -0.361 118.367 118.700 0.048 0.000 2.149 140 N HA -0.213 4.527 4.740 -0.001 0.000 0.188 140 N C 1.616 176.994 175.510 -0.220 0.000 1.019 140 N CA 1.565 54.578 53.050 -0.061 0.000 0.857 140 N CB -0.131 38.390 38.487 0.056 0.000 0.997 140 N HN 0.389 nan 8.380 nan 0.000 0.426 141 Q N -0.132 119.492 119.800 -0.295 0.000 2.269 141 Q HA 0.014 4.353 4.340 -0.001 0.000 0.201 141 Q C 0.045 175.589 176.000 -0.760 0.000 0.946 141 Q CA 1.096 56.589 55.803 -0.517 0.000 0.877 141 Q CB 0.129 28.478 28.738 -0.648 0.000 0.963 141 Q HN 0.673 nan 8.270 nan 0.000 0.472 142 H N -1.090 117.793 119.070 -0.311 0.000 2.439 142 H HA 0.198 4.754 4.556 -0.001 0.000 0.230 142 H C -1.853 173.149 175.328 -0.543 0.000 1.420 142 H CA -1.752 54.059 56.048 -0.394 0.000 1.305 142 H CB 0.424 29.968 29.762 -0.364 0.000 1.667 142 H HN -0.000 nan 8.280 nan 0.000 0.515 143 P HA -0.205 nan 4.420 nan 0.000 0.216 143 P C 0.965 177.992 177.300 -0.455 0.000 1.153 143 P CA 1.286 63.952 63.100 -0.724 0.000 0.858 143 P CB 0.582 31.940 31.700 -0.571 0.000 0.789 144 N N -0.391 118.138 118.700 -0.284 0.000 2.106 144 N HA -0.128 4.612 4.740 -0.001 0.000 0.188 144 N C 2.047 177.451 175.510 -0.176 0.000 1.029 144 N CA 0.907 53.840 53.050 -0.194 0.000 0.848 144 N CB -0.620 37.781 38.487 -0.143 0.000 1.007 144 N HN 0.182 nan 8.380 nan 0.000 0.423 145 R N 1.096 121.499 120.500 -0.162 0.000 2.073 145 R HA -0.021 4.318 4.340 -0.001 0.000 0.234 145 R C 2.096 178.323 176.300 -0.122 0.000 1.134 145 R CA 1.485 57.523 56.100 -0.102 0.000 0.952 145 R CB -0.242 30.027 30.300 -0.051 0.000 0.850 145 R HN 0.144 nan 8.270 nan 0.000 0.433 146 A N 1.150 123.755 122.820 -0.358 0.000 1.940 146 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 146 A C 1.973 179.486 177.584 -0.119 0.000 1.176 146 A CA 1.693 53.378 52.037 -0.587 0.000 0.631 146 A CB -0.336 17.951 19.000 -1.187 0.000 0.814 146 A HN 0.391 nan 8.150 nan 0.000 0.446 147 K N -0.716 119.633 120.400 -0.085 0.000 2.097 147 K HA -0.083 4.237 4.320 -0.001 0.000 0.205 147 K C 2.282 178.901 176.600 0.031 0.000 1.050 147 K CA 1.255 57.576 56.287 0.057 0.000 0.938 147 K CB -0.155 32.364 32.500 0.033 0.000 0.718 147 K HN 0.390 nan 8.250 nan 0.000 0.442 148 R N 0.389 120.861 120.500 -0.048 0.000 2.075 148 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 148 R C 2.252 178.597 176.300 0.076 0.000 1.126 148 R CA 1.154 57.178 56.100 -0.127 0.000 0.963 148 R CB -0.256 29.786 30.300 -0.430 0.000 0.858 148 R HN 0.015 nan 8.270 nan 0.000 0.435 149 V N 1.065 121.096 119.914 0.194 0.000 2.379 149 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 149 V C 2.197 178.430 176.094 0.232 0.000 1.044 149 V CA 1.499 63.944 62.300 0.241 0.000 1.036 149 V CB -0.293 31.794 31.823 0.440 0.000 0.664 149 V HN 0.265 nan 8.190 nan 0.000 0.453 150 I N 0.037 120.834 120.570 0.378 0.000 2.286 150 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 150 I C 2.505 178.785 176.117 0.270 0.000 1.115 150 I CA 1.635 63.198 61.300 0.439 0.000 1.392 150 I CB -0.486 37.743 38.000 0.381 0.000 1.065 150 I HN 0.307 nan 8.210 nan 0.000 0.418 151 T N -0.073 114.573 114.554 0.154 0.000 2.821 151 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 151 T C 1.891 176.607 174.700 0.026 0.000 1.046 151 T CA 1.920 64.069 62.100 0.082 0.000 1.139 151 T CB -0.249 68.645 68.868 0.042 0.000 0.871 151 T HN 0.366 nan 8.240 nan 0.000 0.454 152 T N 1.559 116.111 114.554 -0.002 0.000 2.788 152 T HA -0.026 4.324 4.350 -0.001 0.000 0.268 152 T C 1.511 176.081 174.700 -0.217 0.000 1.044 152 T CA 0.932 62.942 62.100 -0.151 0.000 1.139 152 T CB -0.416 68.336 68.868 -0.193 0.000 0.867 152 T HN 0.265 nan 8.240 nan 0.000 0.454 153 F N 1.225 121.120 119.950 -0.092 0.000 2.234 153 F HA 0.138 4.665 4.527 -0.000 0.000 0.299 153 F C 2.525 178.167 175.800 -0.264 0.000 1.087 153 F CA 0.431 58.333 58.000 -0.163 0.000 1.340 153 F CB -0.347 38.670 39.000 0.029 0.000 1.031 153 F HN -0.024 nan 8.300 nan 0.000 0.500 154 R N -0.144 120.413 120.500 0.095 0.000 2.075 154 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 154 R C 2.176 178.389 176.300 -0.145 0.000 1.126 154 R CA 2.042 58.167 56.100 0.042 0.000 0.963 154 R CB -0.375 29.993 30.300 0.114 0.000 0.858 154 R HN 0.407 nan 8.270 nan 0.000 0.435 155 T N -4.553 109.900 114.554 -0.167 0.000 3.040 155 T HA 0.166 4.515 4.350 -0.001 0.000 0.252 155 T C 1.284 175.807 174.700 -0.295 0.000 1.064 155 T CA 0.645 62.634 62.100 -0.185 0.000 1.110 155 T CB 0.596 69.403 68.868 -0.103 0.000 0.921 155 T HN 0.371 nan 8.240 nan 0.000 0.480 156 G N 1.819 110.390 108.800 -0.382 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 0.215 174.888 174.900 -0.379 0.000 1.008 156 G CA 0.736 45.579 45.100 -0.429 0.000 0.724 156 G HN 1.255 nan 8.290 nan 0.000 0.514 157 T N -4.622 109.732 114.554 -0.333 0.000 2.888 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.288 157 T C 0.351 174.875 174.700 -0.293 0.000 1.063 157 T CA -0.563 61.376 62.100 -0.268 0.000 1.010 157 T CB 1.369 70.183 68.868 -0.090 0.000 1.214 157 T HN 0.294 nan 8.240 nan 0.000 0.533 158 W N 0.446 121.750 121.300 0.005 0.000 3.400 158 W HA 0.238 4.898 4.660 -0.000 0.000 0.347 158 W C 0.848 177.432 176.519 0.108 0.000 1.218 158 W CA -0.588 56.792 57.345 0.059 0.000 1.837 158 W CB 0.031 29.504 29.460 0.022 0.000 1.067 158 W HN 0.734 nan 8.180 nan 0.000 0.701 159 D N 0.879 121.412 120.400 0.221 0.000 2.133 159 D HA -0.243 4.397 4.640 -0.001 0.000 0.195 159 D C 2.214 178.587 176.300 0.122 0.000 0.997 159 D CA 1.827 55.914 54.000 0.145 0.000 0.840 159 D CB -0.683 40.159 40.800 0.070 0.000 0.947 159 D HN 0.225 nan 8.370 nan 0.000 0.452 160 A N -0.298 122.586 122.820 0.107 0.000 2.070 160 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 160 A C 1.459 178.927 177.584 -0.193 0.000 1.159 160 A CA 0.925 52.922 52.037 -0.067 0.000 0.656 160 A CB -0.655 18.253 19.000 -0.154 0.000 0.800 160 A HN 0.296 nan 8.150 nan 0.000 0.453 161 Y N -0.064 120.303 120.300 0.111 0.000 2.458 161 Y HA 0.186 4.735 4.550 -0.001 0.000 0.256 161 Y C 0.353 176.286 175.900 0.055 0.000 1.159 161 Y CA -0.011 58.144 58.100 0.093 0.000 1.261 161 Y CB 0.463 39.007 38.460 0.141 0.000 1.119 161 Y HN 0.068 nan 8.280 nan 0.000 0.524 162 K N 2.208 122.711 120.400 0.171 0.000 2.183 162 K HA 0.296 4.616 4.320 -0.001 0.000 0.274 162 K C -0.101 176.528 176.600 0.048 0.000 1.009 162 K CA -0.371 55.975 56.287 0.099 0.000 0.888 162 K CB 1.349 33.905 32.500 0.094 0.000 1.078 162 K HN 0.434 nan 8.250 nan 0.000 0.459 163 N N 0.000 118.716 118.700 0.027 0.000 1.763 163 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 163 N CA 0.000 53.062 53.050 0.020 0.000 0.885 163 N CB 0.000 38.493 38.487 0.010 0.000 1.341 163 N HN 0.000 nan 8.380 nan 0.000 0.667