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 2ekm_1_B DATA FIRST_RESID 3 DATA SEQUENCE VKIDVIRVEI PEGTNVIIGQ SHFIKTVEDL YETLASSSPH LKFGIAFCEA DATA SEQUENCE SGKRLIRWDG NDEELIKLAQ QTALKIGAGH TFVIYIKNGF PINVLNRIKN DATA SEQUENCE VEEVVRIFAA TANPLQVLVA ETDQGRGVIG VVDGYTPLGI ETEADIKERK DATA SEQUENCE ELLRKFGYKR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.089 176.094 -0.009 0.000 1.182 3 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 3 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 4 K N 5.951 126.345 120.400 -0.010 0.000 2.205 4 K HA 0.704 5.024 4.320 -0.000 0.000 0.279 4 K C -0.955 175.635 176.600 -0.016 0.000 1.027 4 K CA -0.594 55.686 56.287 -0.011 0.000 0.932 4 K CB 1.133 33.626 32.500 -0.011 0.000 1.032 4 K HN 0.703 nan 8.250 nan 0.000 0.466 5 I N 3.959 124.519 120.570 -0.016 0.000 2.389 5 I HA 0.184 4.354 4.170 -0.000 0.000 0.288 5 I C -0.680 175.424 176.117 -0.022 0.000 0.999 5 I CA -0.928 60.358 61.300 -0.022 0.000 1.129 5 I CB 1.689 39.677 38.000 -0.021 0.000 1.288 5 I HN 0.540 nan 8.210 nan 0.000 0.444 6 D N 5.983 126.366 120.400 -0.028 0.000 2.175 6 D HA 0.307 4.947 4.640 -0.000 0.000 0.248 6 D C -0.366 175.917 176.300 -0.029 0.000 1.047 6 D CA -0.243 53.742 54.000 -0.025 0.000 0.883 6 D CB 2.803 43.587 40.800 -0.026 0.000 1.180 6 D HN 0.062 nan 8.370 nan 0.000 0.438 7 V N 3.637 123.539 119.914 -0.021 0.000 2.304 7 V HA 0.197 4.317 4.120 -0.000 0.000 0.269 7 V C 0.143 176.227 176.094 -0.016 0.000 1.036 7 V CA -0.712 61.576 62.300 -0.019 0.000 0.840 7 V CB 0.699 32.517 31.823 -0.009 0.000 1.036 7 V HN 0.346 nan 8.190 nan 0.000 0.466 8 I N 4.926 125.481 120.570 -0.025 0.000 2.304 8 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 8 I C 0.447 176.559 176.117 -0.008 0.000 1.018 8 I CA -0.532 60.758 61.300 -0.017 0.000 1.260 8 I CB 1.222 39.206 38.000 -0.027 0.000 1.390 8 I HN 0.588 nan 8.210 nan 0.000 0.475 9 R N 6.193 126.696 120.500 0.005 0.000 2.347 9 R HA 0.362 4.702 4.340 -0.000 0.000 0.304 9 R C -1.279 175.037 176.300 0.026 0.000 1.072 9 R CA -0.095 56.014 56.100 0.015 0.000 0.980 9 R CB 0.545 30.858 30.300 0.021 0.000 0.986 9 R HN 0.390 nan 8.270 nan 0.000 0.448 10 V N 5.344 125.278 119.914 0.033 0.000 2.383 10 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 10 V C 0.308 176.458 176.094 0.093 0.000 1.036 10 V CA -0.665 61.675 62.300 0.066 0.000 0.889 10 V CB 1.144 32.996 31.823 0.048 0.000 0.985 10 V HN 0.835 nan 8.190 nan 0.000 0.459 11 E N 5.329 125.602 120.200 0.121 0.000 2.316 11 E HA 0.387 4.737 4.350 -0.000 0.000 0.275 11 E C -0.986 175.726 176.600 0.188 0.000 1.029 11 E CA -0.302 56.161 56.400 0.105 0.000 0.871 11 E CB 0.703 30.433 29.700 0.049 0.000 1.022 11 E HN 0.649 nan 8.360 nan 0.000 0.418 12 I N 6.786 127.443 120.570 0.145 0.000 2.521 12 I HA 0.261 4.431 4.170 -0.000 0.000 0.277 12 I C -2.193 173.987 176.117 0.106 0.000 1.054 12 I CA -2.185 59.233 61.300 0.197 0.000 1.117 12 I CB 1.495 39.588 38.000 0.155 0.000 1.217 12 I HN 0.447 nan 8.210 nan 0.000 0.469 13 P HA 0.019 nan 4.420 nan 0.000 0.268 13 P C -0.102 177.226 177.300 0.047 0.000 1.208 13 P CA -0.235 62.879 63.100 0.023 0.000 0.777 13 P CB 0.594 32.276 31.700 -0.029 0.000 0.875 14 E N 1.038 121.259 120.200 0.034 0.000 2.452 14 E HA 0.179 4.529 4.350 -0.000 0.000 0.261 14 E C 0.970 177.594 176.600 0.039 0.000 0.987 14 E CA 0.767 57.191 56.400 0.041 0.000 0.926 14 E CB -0.395 29.325 29.700 0.033 0.000 0.934 14 E HN 0.737 nan 8.360 nan 0.000 0.452 15 G N 2.987 111.818 108.800 0.051 0.000 2.179 15 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 15 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 15 G C 0.241 175.159 174.900 0.031 0.000 0.977 15 G CA 0.643 45.765 45.100 0.037 0.000 0.641 15 G HN 0.842 nan 8.290 nan 0.000 0.533 16 T N -2.273 112.322 114.554 0.069 0.000 2.926 16 T HA 0.717 5.067 4.350 -0.000 0.000 0.289 16 T C -0.619 174.158 174.700 0.129 0.000 1.054 16 T CA -0.684 61.478 62.100 0.104 0.000 1.015 16 T CB 2.592 71.560 68.868 0.167 0.000 1.167 16 T HN 0.167 nan 8.240 nan 0.000 0.526 17 N N -0.140 118.641 118.700 0.135 0.000 2.229 17 N HA 0.555 5.295 4.740 -0.000 0.000 0.298 17 N C -1.763 173.765 175.510 0.029 0.000 1.114 17 N CA -0.481 52.624 53.050 0.091 0.000 0.776 17 N CB 2.751 41.289 38.487 0.085 0.000 1.501 17 N HN 0.566 nan 8.380 nan 0.000 0.474 18 V N 2.934 122.797 119.914 -0.084 0.000 2.581 18 V HA 0.628 4.748 4.120 -0.000 0.000 0.303 18 V C -0.833 175.157 176.094 -0.174 0.000 1.041 18 V CA -0.502 61.598 62.300 -0.333 0.000 0.907 18 V CB 1.424 32.937 31.823 -0.517 0.000 0.994 18 V HN 0.508 nan 8.190 nan 0.000 0.442 19 I N 7.243 127.719 120.570 -0.157 0.000 2.447 19 I HA 0.506 4.676 4.170 -0.000 0.000 0.287 19 I C -0.821 175.262 176.117 -0.057 0.000 1.023 19 I CA -0.346 60.928 61.300 -0.043 0.000 1.083 19 I CB 1.868 39.898 38.000 0.051 0.000 1.245 19 I HN 0.426 nan 8.210 nan 0.000 0.434 20 I N 4.976 125.482 120.570 -0.107 0.000 2.465 20 I HA 0.769 4.939 4.170 -0.000 0.000 0.291 20 I C 0.360 176.259 176.117 -0.364 0.000 1.014 20 I CA -0.302 60.877 61.300 -0.201 0.000 1.093 20 I CB 2.118 40.084 38.000 -0.058 0.000 1.267 20 I HN 0.704 nan 8.210 nan 0.000 0.431 21 G N 4.095 112.285 108.800 -1.018 0.000 2.782 21 G HA2 0.499 4.458 3.960 -0.000 0.000 0.304 21 G HA3 0.499 4.458 3.960 -0.000 0.000 0.304 21 G C -2.027 172.423 174.900 -0.750 0.000 1.315 21 G CA -0.379 44.048 45.100 -1.122 0.000 0.791 21 G HN 0.495 nan 8.290 nan 0.000 0.519 22 Q N -0.544 119.037 119.800 -0.366 0.000 2.356 22 Q HA 0.655 4.994 4.340 -0.000 0.000 0.270 22 Q C -0.904 175.316 176.000 0.367 0.000 1.058 22 Q CA -0.599 55.288 55.803 0.139 0.000 0.802 22 Q CB 2.162 30.957 28.738 0.095 0.000 1.303 22 Q HN 0.643 nan 8.270 nan 0.000 0.444 23 S N 1.341 117.326 115.700 0.476 0.000 2.998 23 S HA 0.650 5.120 4.470 -0.000 0.000 0.321 23 S C -1.893 172.807 174.600 0.166 0.000 1.171 23 S CA -0.426 57.954 58.200 0.301 0.000 0.882 23 S CB 1.390 64.658 63.200 0.114 0.000 1.301 23 S HN 0.825 nan 8.310 nan 0.000 0.629 24 H N -0.072 118.894 119.070 -0.173 0.000 3.068 24 H HA 0.561 5.117 4.556 -0.000 0.000 0.342 24 H C -1.203 174.109 175.328 -0.028 0.000 1.284 24 H CA -0.310 55.531 56.048 -0.345 0.000 1.181 24 H CB 0.133 29.794 29.762 -0.168 0.000 1.898 24 H HN 0.828 nan 8.280 nan 0.000 0.540 25 F N 1.674 121.467 119.950 -0.261 0.000 2.133 25 F HA -0.214 4.313 4.527 -0.000 0.000 0.502 25 F C 0.439 176.128 175.800 -0.186 0.000 1.268 25 F CA 0.080 57.952 58.000 -0.213 0.000 1.610 25 F CB -0.749 37.963 39.000 -0.480 0.000 2.584 25 F HN 0.759 nan 8.300 nan 0.000 0.723 26 I N 4.051 124.423 120.570 -0.329 0.000 2.399 26 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 26 I C 2.344 178.105 176.117 -0.594 0.000 1.146 26 I CA 2.192 63.302 61.300 -0.316 0.000 1.412 26 I CB -0.320 37.529 38.000 -0.251 0.000 1.076 26 I HN 0.612 nan 8.210 nan 0.000 0.432 27 K N -0.268 119.539 120.400 -0.989 0.000 2.442 27 K HA -0.168 4.152 4.320 -0.000 0.000 0.198 27 K C 1.781 178.105 176.600 -0.459 0.000 1.044 27 K CA 1.406 57.307 56.287 -0.644 0.000 0.948 27 K CB -0.063 32.105 32.500 -0.554 0.000 0.762 27 K HN 0.327 nan 8.250 nan 0.000 0.472 28 T N 0.182 114.379 114.554 -0.595 0.000 2.665 28 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 28 T C 1.705 176.122 174.700 -0.472 0.000 1.035 28 T CA 1.682 63.391 62.100 -0.653 0.000 1.151 28 T CB -0.152 67.974 68.868 -1.236 0.000 0.862 28 T HN 0.025 nan 8.240 nan 0.000 0.438 29 V N 1.164 120.851 119.914 -0.378 0.000 2.261 29 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 29 V C 2.526 178.563 176.094 -0.095 0.000 1.047 29 V CA 2.165 64.369 62.300 -0.160 0.000 1.015 29 V CB -0.661 31.117 31.823 -0.075 0.000 0.642 29 V HN 0.458 nan 8.190 nan 0.000 0.446 30 E N 0.604 120.724 120.200 -0.135 0.000 2.058 30 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 30 E C 1.774 178.359 176.600 -0.025 0.000 0.997 30 E CA 1.926 58.286 56.400 -0.066 0.000 0.801 30 E CB -0.325 29.305 29.700 -0.116 0.000 0.746 30 E HN 0.602 nan 8.360 nan 0.000 0.450 31 D N -0.195 120.135 120.400 -0.117 0.000 2.117 31 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 31 D C 1.992 178.204 176.300 -0.147 0.000 0.987 31 D CA 0.946 54.870 54.000 -0.127 0.000 0.829 31 D CB -0.187 40.509 40.800 -0.173 0.000 0.961 31 D HN 0.245 nan 8.370 nan 0.000 0.460 32 L N -0.413 120.699 121.223 -0.186 0.000 2.056 32 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 32 L C 2.382 179.143 176.870 -0.181 0.000 1.078 32 L CA 0.974 55.679 54.840 -0.224 0.000 0.749 32 L CB -0.494 41.406 42.059 -0.266 0.000 0.901 32 L HN 0.099 nan 8.230 nan 0.000 0.433 33 Y N 1.202 121.434 120.300 -0.115 0.000 2.128 33 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 33 Y C 2.468 178.338 175.900 -0.050 0.000 1.154 33 Y CA 1.900 60.005 58.100 0.008 0.000 1.149 33 Y CB -0.165 38.352 38.460 0.095 0.000 0.976 33 Y HN 0.177 nan 8.280 nan 0.000 0.505 34 E N -1.018 119.140 120.200 -0.071 0.000 2.031 34 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 34 E C 2.245 178.706 176.600 -0.231 0.000 0.994 34 E CA 1.767 58.093 56.400 -0.125 0.000 0.800 34 E CB -0.429 29.269 29.700 -0.005 0.000 0.752 34 E HN 0.394 nan 8.360 nan 0.000 0.447 35 T N 0.536 114.954 114.554 -0.227 0.000 2.867 35 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 35 T C 1.773 176.283 174.700 -0.316 0.000 1.057 35 T CA 0.684 62.648 62.100 -0.225 0.000 1.136 35 T CB -0.050 68.702 68.868 -0.193 0.000 0.874 35 T HN 0.037 nan 8.240 nan 0.000 0.466 36 L N 0.287 121.201 121.223 -0.514 0.000 2.131 36 L HA 0.118 4.458 4.340 -0.000 0.000 0.206 36 L C 3.066 179.578 176.870 -0.597 0.000 1.087 36 L CA 1.076 55.463 54.840 -0.754 0.000 0.767 36 L CB -0.612 40.528 42.059 -1.533 0.000 0.917 36 L HN 0.238 nan 8.230 nan 0.000 0.441 37 A N 0.181 122.689 122.820 -0.520 0.000 1.933 37 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 37 A C 2.317 179.822 177.584 -0.131 0.000 1.175 37 A CA 1.868 53.786 52.037 -0.198 0.000 0.628 37 A CB -0.516 18.271 19.000 -0.356 0.000 0.814 37 A HN 0.494 nan 8.150 nan 0.000 0.444 38 S N -0.237 115.368 115.700 -0.159 0.000 2.634 38 S HA 0.068 4.538 4.470 -0.000 0.000 0.221 38 S C 1.481 176.023 174.600 -0.096 0.000 0.952 38 S CA 0.725 58.864 58.200 -0.102 0.000 0.930 38 S CB -0.285 62.863 63.200 -0.087 0.000 0.780 38 S HN 0.749 nan 8.310 nan 0.000 0.498 39 S N 0.443 116.072 115.700 -0.118 0.000 2.458 39 S HA 0.295 4.765 4.470 -0.000 0.000 0.223 39 S C 0.594 175.160 174.600 -0.057 0.000 1.019 39 S CA 0.285 58.430 58.200 -0.092 0.000 0.937 39 S CB -0.092 63.035 63.200 -0.122 0.000 0.788 39 S HN 0.563 nan 8.310 nan 0.000 0.511 40 S N 0.749 116.415 115.700 -0.056 0.000 2.556 40 S HA 0.453 4.923 4.470 -0.000 0.000 0.280 40 S C -2.749 171.800 174.600 -0.085 0.000 1.141 40 S CA -0.832 57.339 58.200 -0.049 0.000 0.883 40 S CB 1.704 64.903 63.200 -0.002 0.000 1.103 40 S HN 0.049 nan 8.310 nan 0.000 0.453 41 P HA 0.114 nan 4.420 nan 0.000 0.236 41 P C 0.413 177.496 177.300 -0.362 0.000 1.177 41 P CA 0.726 63.639 63.100 -0.312 0.000 0.773 41 P CB -0.077 31.360 31.700 -0.438 0.000 0.878 42 H N -1.201 117.883 119.070 0.024 0.000 2.740 42 H HA 0.197 4.752 4.556 -0.000 0.000 0.265 42 H C 0.897 176.241 175.328 0.026 0.000 0.978 42 H CA -0.726 55.332 56.048 0.016 0.000 1.198 42 H CB 0.024 29.788 29.762 0.003 0.000 1.467 42 H HN 0.103 nan 8.280 nan 0.000 0.511 43 L N 2.865 124.166 121.223 0.130 0.000 2.499 43 L HA 0.078 4.418 4.340 -0.000 0.000 0.273 43 L C -0.054 176.938 176.870 0.205 0.000 1.195 43 L CA 0.194 55.123 54.840 0.149 0.000 0.882 43 L CB 0.402 42.547 42.059 0.143 0.000 1.133 43 L HN -0.193 nan 8.230 nan 0.000 0.483 44 K N 6.273 126.764 120.400 0.152 0.000 2.182 44 K HA 0.597 4.917 4.320 -0.000 0.000 0.262 44 K C -0.944 175.766 176.600 0.183 0.000 0.957 44 K CA -0.227 56.092 56.287 0.054 0.000 0.842 44 K CB 1.655 34.159 32.500 0.006 0.000 1.099 44 K HN 0.581 nan 8.250 nan 0.000 0.438 45 F N -2.260 117.723 119.950 0.055 0.000 2.693 45 F HA 0.706 5.233 4.527 0.000 0.000 0.309 45 F C -0.485 175.395 175.800 0.133 0.000 1.129 45 F CA -1.299 56.753 58.000 0.087 0.000 0.948 45 F CB 1.497 40.530 39.000 0.055 0.000 1.315 45 F HN 0.426 nan 8.300 nan 0.000 0.447 46 G N 1.541 110.576 108.800 0.392 0.000 2.617 46 G HA2 0.724 4.684 3.960 -0.000 0.000 0.306 46 G HA3 0.724 4.684 3.960 -0.000 0.000 0.306 46 G C -1.926 173.222 174.900 0.412 0.000 1.360 46 G CA -1.002 44.296 45.100 0.331 0.000 0.983 46 G HN 0.794 nan 8.290 nan 0.000 0.496 47 I N 0.884 121.700 120.570 0.411 0.000 2.582 47 I HA 0.692 4.862 4.170 -0.000 0.000 0.292 47 I C 0.004 176.357 176.117 0.392 0.000 1.066 47 I CA -0.985 60.541 61.300 0.377 0.000 1.053 47 I CB 2.472 40.674 38.000 0.336 0.000 1.241 47 I HN 0.633 nan 8.210 nan 0.000 0.421 48 A N 5.405 128.454 122.820 0.382 0.000 2.422 48 A HA 0.832 5.152 4.320 -0.000 0.000 0.302 48 A C -1.670 176.185 177.584 0.452 0.000 1.041 48 A CA -0.381 51.890 52.037 0.391 0.000 0.708 48 A CB 1.535 20.720 19.000 0.308 0.000 1.257 48 A HN 0.559 nan 8.150 nan 0.000 0.414 49 F N 2.104 122.197 119.950 0.240 0.000 2.547 49 F HA 0.530 5.057 4.527 -0.000 0.000 0.316 49 F C -0.735 175.185 175.800 0.200 0.000 1.121 49 F CA -1.285 56.850 58.000 0.226 0.000 0.911 49 F CB 1.530 40.625 39.000 0.157 0.000 1.179 49 F HN 0.543 nan 8.300 nan 0.000 0.443 50 C N 5.724 124.753 119.300 -0.451 0.000 2.252 50 C HA 0.233 4.693 4.460 -0.000 0.000 0.342 50 C C 0.470 175.027 174.990 -0.721 0.000 1.110 50 C CA -0.625 58.142 59.018 -0.418 0.000 1.581 50 C CB -1.429 26.217 27.740 -0.156 0.000 2.087 50 C HN 0.815 nan 8.230 nan 0.000 0.500 51 E N 1.999 121.879 120.200 -0.534 0.000 2.417 51 E HA 0.209 4.559 4.350 -0.000 0.000 0.261 51 E C 0.782 177.285 176.600 -0.161 0.000 1.000 51 E CA -0.010 56.223 56.400 -0.279 0.000 0.919 51 E CB 0.574 30.241 29.700 -0.056 0.000 0.955 51 E HN 0.799 nan 8.360 nan 0.000 0.455 52 A N 3.938 126.677 122.820 -0.136 0.000 2.345 52 A HA 0.152 4.472 4.320 -0.000 0.000 0.225 52 A C 0.191 177.706 177.584 -0.115 0.000 1.243 52 A CA 0.436 52.347 52.037 -0.210 0.000 0.875 52 A CB -0.000 18.687 19.000 -0.522 0.000 0.929 52 A HN 0.592 nan 8.150 nan 0.000 0.502 53 S N -3.589 112.092 115.700 -0.032 0.000 2.819 53 S HA 0.747 5.217 4.470 -0.000 0.000 0.299 53 S C 0.832 175.445 174.600 0.023 0.000 1.192 53 S CA 0.149 58.350 58.200 0.002 0.000 0.847 53 S CB 0.565 63.785 63.200 0.035 0.000 1.224 53 S HN 1.879 nan 8.310 nan 0.000 0.537 54 G N 1.759 110.576 108.800 0.029 0.000 2.651 54 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.315 54 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.315 54 G C 0.466 175.378 174.900 0.019 0.000 1.258 54 G CA 0.751 45.869 45.100 0.030 0.000 1.002 54 G HN 0.918 nan 8.290 nan 0.000 0.551 55 K N 1.287 121.700 120.400 0.021 0.000 2.504 55 K HA 0.132 4.452 4.320 -0.000 0.000 0.195 55 K C 1.073 177.679 176.600 0.011 0.000 1.036 55 K CA 0.634 56.931 56.287 0.017 0.000 0.984 55 K CB -0.032 32.480 32.500 0.020 0.000 0.788 55 K HN 0.517 nan 8.250 nan 0.000 0.488 56 R N 0.845 121.347 120.500 0.004 0.000 3.322 56 R HA -0.178 4.162 4.340 -0.000 0.000 0.253 56 R C -0.744 175.552 176.300 -0.007 0.000 0.987 56 R CA 0.244 56.335 56.100 -0.014 0.000 0.666 56 R CB -2.235 28.054 30.300 -0.018 0.000 1.072 56 R HN 0.190 nan 8.270 nan 0.000 0.447 57 L N 0.617 121.844 121.223 0.007 0.000 2.360 57 L HA 0.417 4.757 4.340 -0.000 0.000 0.271 57 L C 1.008 177.902 176.870 0.041 0.000 1.057 57 L CA -1.140 53.721 54.840 0.035 0.000 0.803 57 L CB 0.800 42.892 42.059 0.054 0.000 1.207 57 L HN 0.008 nan 8.230 nan 0.000 0.445 58 I N 3.310 123.936 120.570 0.095 0.000 2.436 58 I HA 0.133 4.303 4.170 -0.000 0.000 0.289 58 I C 0.256 176.527 176.117 0.257 0.000 1.083 58 I CA -0.073 61.314 61.300 0.145 0.000 1.372 58 I CB 0.320 38.422 38.000 0.169 0.000 1.408 58 I HN 0.476 nan 8.210 nan 0.000 0.516 59 R N 7.844 128.483 120.500 0.231 0.000 2.349 59 R HA 0.473 4.813 4.340 -0.000 0.000 0.299 59 R C -0.374 176.111 176.300 0.307 0.000 1.027 59 R CA -0.282 55.936 56.100 0.197 0.000 0.958 59 R CB 1.853 32.284 30.300 0.218 0.000 1.047 59 R HN 0.692 nan 8.270 nan 0.000 0.468 60 W N 0.778 122.142 121.300 0.106 0.000 3.042 60 W HA 0.669 5.329 4.660 -0.000 0.000 0.342 60 W C -1.117 175.446 176.519 0.072 0.000 1.240 60 W CA -0.684 56.727 57.345 0.110 0.000 1.166 60 W CB 1.372 30.892 29.460 0.099 0.000 1.469 60 W HN 0.402 nan 8.180 nan 0.000 0.579 61 D N -1.324 119.349 120.400 0.455 0.000 2.764 61 D HA 0.520 5.160 4.640 -0.000 0.000 0.293 61 D C -0.486 176.076 176.300 0.436 0.000 1.287 61 D CA 0.862 55.038 54.000 0.292 0.000 0.768 61 D CB 1.397 42.213 40.800 0.026 0.000 1.288 61 D HN 0.984 nan 8.370 nan 0.000 0.426 62 G N 0.172 109.197 108.800 0.375 0.000 2.356 62 G HA2 0.283 4.243 3.960 -0.000 0.000 0.288 62 G HA3 0.283 4.243 3.960 -0.000 0.000 0.288 62 G C -1.028 173.861 174.900 -0.019 0.000 1.302 62 G CA 0.188 45.433 45.100 0.242 0.000 0.887 62 G HN 0.688 nan 8.290 nan 0.000 0.521 63 N N -0.273 118.171 118.700 -0.427 0.000 2.241 63 N HA 0.251 4.991 4.740 -0.000 0.000 0.238 63 N C -0.754 174.637 175.510 -0.199 0.000 1.244 63 N CA 0.103 52.985 53.050 -0.281 0.000 0.880 63 N CB 1.350 39.598 38.487 -0.398 0.000 1.179 63 N HN 0.538 nan 8.380 nan 0.000 0.513 64 D N 0.558 120.868 120.400 -0.149 0.000 2.478 64 D HA 0.030 4.670 4.640 -0.000 0.000 0.240 64 D C 0.055 176.321 176.300 -0.057 0.000 1.364 64 D CA -0.131 53.816 54.000 -0.088 0.000 0.987 64 D CB 1.751 42.501 40.800 -0.083 0.000 1.328 64 D HN 0.177 nan 8.370 nan 0.000 0.584 65 E N 2.543 122.710 120.200 -0.055 0.000 2.097 65 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 65 E C 0.992 177.531 176.600 -0.102 0.000 1.000 65 E CA 1.486 57.839 56.400 -0.078 0.000 0.804 65 E CB 0.398 30.056 29.700 -0.071 0.000 0.740 65 E HN 0.564 nan 8.360 nan 0.000 0.454 66 E N 0.162 120.310 120.200 -0.087 0.000 2.051 66 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 66 E C 2.302 178.826 176.600 -0.128 0.000 0.991 66 E CA 1.258 57.595 56.400 -0.105 0.000 0.799 66 E CB -0.086 29.561 29.700 -0.088 0.000 0.748 66 E HN 0.354 nan 8.360 nan 0.000 0.449 67 L N 0.659 121.829 121.223 -0.088 0.000 2.141 67 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 67 L C 2.437 179.299 176.870 -0.014 0.000 1.094 67 L CA 0.738 55.541 54.840 -0.062 0.000 0.763 67 L CB -0.380 41.712 42.059 0.055 0.000 0.908 67 L HN 0.181 nan 8.230 nan 0.000 0.437 68 I N -0.028 120.531 120.570 -0.017 0.000 2.179 68 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 68 I C 2.566 178.614 176.117 -0.116 0.000 1.088 68 I CA 1.441 62.733 61.300 -0.013 0.000 1.357 68 I CB -0.233 37.723 38.000 -0.073 0.000 1.051 68 I HN 0.210 nan 8.210 nan 0.000 0.409 69 K N 0.603 120.894 120.400 -0.182 0.000 2.057 69 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 69 K C 2.143 178.656 176.600 -0.145 0.000 1.049 69 K CA 1.251 57.421 56.287 -0.196 0.000 0.931 69 K CB -0.204 32.186 32.500 -0.184 0.000 0.714 69 K HN 0.242 nan 8.250 nan 0.000 0.440 70 L N 0.528 121.633 121.223 -0.196 0.000 2.046 70 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 70 L C 2.494 179.340 176.870 -0.041 0.000 1.077 70 L CA 1.256 55.917 54.840 -0.299 0.000 0.747 70 L CB -0.411 41.165 42.059 -0.805 0.000 0.896 70 L HN 0.222 nan 8.230 nan 0.000 0.432 71 A N -0.749 122.152 122.820 0.135 0.000 1.877 71 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 71 A C 2.161 179.872 177.584 0.212 0.000 1.186 71 A CA 1.709 53.969 52.037 0.371 0.000 0.620 71 A CB -0.492 18.729 19.000 0.367 0.000 0.822 71 A HN 0.512 nan 8.150 nan 0.000 0.443 72 Q N -0.598 119.256 119.800 0.089 0.000 2.050 72 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 72 Q C 2.358 178.385 176.000 0.044 0.000 0.980 72 Q CA 1.756 57.586 55.803 0.045 0.000 0.840 72 Q CB -0.261 28.425 28.738 -0.087 0.000 0.898 72 Q HN 0.776 nan 8.270 nan 0.000 0.424 73 Q N -0.161 119.650 119.800 0.018 0.000 2.050 73 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 73 Q C 2.182 178.217 176.000 0.057 0.000 0.980 73 Q CA 1.754 57.568 55.803 0.017 0.000 0.840 73 Q CB -0.186 28.544 28.738 -0.013 0.000 0.898 73 Q HN 0.346 nan 8.270 nan 0.000 0.424 74 T N 1.056 115.679 114.554 0.115 0.000 2.746 74 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 74 T C 1.937 176.695 174.700 0.096 0.000 1.039 74 T CA 1.221 63.402 62.100 0.135 0.000 1.142 74 T CB -0.313 68.704 68.868 0.250 0.000 0.866 74 T HN 0.410 nan 8.240 nan 0.000 0.444 75 A N 1.170 124.058 122.820 0.113 0.000 1.902 75 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 75 A C 2.306 179.923 177.584 0.054 0.000 1.181 75 A CA 1.215 53.307 52.037 0.093 0.000 0.623 75 A CB -0.829 18.248 19.000 0.128 0.000 0.818 75 A HN 0.474 nan 8.150 nan 0.000 0.443 76 L N -0.831 120.420 121.223 0.048 0.000 2.056 76 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 76 L C 2.612 179.491 176.870 0.016 0.000 1.078 76 L CA 1.703 56.559 54.840 0.026 0.000 0.749 76 L CB -0.436 41.635 42.059 0.020 0.000 0.901 76 L HN 0.371 nan 8.230 nan 0.000 0.433 77 K N 0.219 120.631 120.400 0.020 0.000 2.032 77 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 77 K C 2.043 178.642 176.600 -0.001 0.000 1.048 77 K CA 1.393 57.686 56.287 0.011 0.000 0.927 77 K CB -0.213 32.298 32.500 0.018 0.000 0.712 77 K HN 0.248 nan 8.250 nan 0.000 0.441 78 I N 0.189 120.758 120.570 -0.001 0.000 2.202 78 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 78 I C 1.485 177.587 176.117 -0.025 0.000 1.091 78 I CA 1.182 62.467 61.300 -0.025 0.000 1.368 78 I CB -0.575 37.405 38.000 -0.033 0.000 1.058 78 I HN 0.461 nan 8.210 nan 0.000 0.410 79 G N 1.241 110.035 108.800 -0.010 0.000 2.203 79 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 79 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 79 G C 0.257 175.144 174.900 -0.021 0.000 1.012 79 G CA 0.281 45.373 45.100 -0.013 0.000 0.749 79 G HN 0.657 nan 8.290 nan 0.000 0.512 80 A N 0.154 122.962 122.820 -0.020 0.000 2.274 80 A HA 0.796 5.116 4.320 -0.000 0.000 0.309 80 A C 1.069 178.654 177.584 0.002 0.000 1.226 80 A CA 0.516 52.543 52.037 -0.016 0.000 0.853 80 A CB 0.781 19.765 19.000 -0.028 0.000 1.146 80 A HN 1.763 nan 8.150 nan 0.000 0.518 81 G N 0.658 109.444 108.800 -0.023 0.000 2.321 81 G HA2 0.319 4.279 3.960 -0.000 0.000 0.237 81 G HA3 0.319 4.279 3.960 -0.000 0.000 0.237 81 G C 0.402 175.339 174.900 0.062 0.000 1.282 81 G CA 0.838 45.901 45.100 -0.062 0.000 0.886 81 G HN 1.204 nan 8.290 nan 0.000 0.528 82 H N -0.739 118.304 119.070 -0.045 0.000 3.211 82 H HA -0.176 4.380 4.556 -0.000 0.000 0.240 82 H C 0.493 176.002 175.328 0.301 0.000 1.148 82 H CA 0.520 56.641 56.048 0.121 0.000 1.160 82 H CB -1.421 28.501 29.762 0.267 0.000 1.232 82 H HN 0.580 nan 8.280 nan 0.000 0.321 83 T N 1.650 116.373 114.554 0.282 0.000 2.897 83 T HA 0.398 4.748 4.350 -0.000 0.000 0.294 83 T C -0.005 174.920 174.700 0.375 0.000 1.004 83 T CA -0.204 62.060 62.100 0.273 0.000 1.106 83 T CB 0.549 69.500 68.868 0.138 0.000 0.949 83 T HN 0.310 nan 8.240 nan 0.000 0.520 84 F N 1.173 121.322 119.950 0.333 0.000 2.546 84 F HA 0.868 5.395 4.527 -0.000 0.000 0.320 84 F C -1.206 174.714 175.800 0.199 0.000 1.076 84 F CA -1.435 56.754 58.000 0.316 0.000 0.928 84 F CB 0.929 40.107 39.000 0.296 0.000 1.189 84 F HN 0.231 nan 8.300 nan 0.000 0.465 85 V N 4.389 124.545 119.914 0.403 0.000 2.638 85 V HA 0.554 4.674 4.120 -0.000 0.000 0.306 85 V C -0.404 175.855 176.094 0.274 0.000 1.052 85 V CA -0.764 61.665 62.300 0.216 0.000 0.885 85 V CB 1.849 33.764 31.823 0.153 0.000 0.999 85 V HN 0.797 nan 8.190 nan 0.000 0.424 86 I N 4.185 124.839 120.570 0.141 0.000 2.533 86 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 86 I C -1.518 174.584 176.117 -0.025 0.000 1.056 86 I CA -0.649 60.745 61.300 0.156 0.000 1.057 86 I CB 2.279 40.386 38.000 0.177 0.000 1.240 86 I HN 0.482 nan 8.210 nan 0.000 0.423 87 Y N 6.030 126.427 120.300 0.163 0.000 2.393 87 Y HA 0.667 5.217 4.550 0.000 0.000 0.341 87 Y C 0.028 176.012 175.900 0.140 0.000 0.988 87 Y CA -0.787 57.386 58.100 0.122 0.000 1.078 87 Y CB 2.002 40.518 38.460 0.094 0.000 1.203 87 Y HN 0.359 nan 8.280 nan 0.000 0.453 88 I N 0.424 121.138 120.570 0.240 0.000 2.785 88 I HA 0.773 4.943 4.170 -0.000 0.000 0.302 88 I C -1.277 174.905 176.117 0.108 0.000 1.069 88 I CA -1.119 60.288 61.300 0.179 0.000 1.045 88 I CB 2.527 40.590 38.000 0.105 0.000 1.236 88 I HN 0.516 nan 8.210 nan 0.000 0.429 89 K N 3.419 123.859 120.400 0.066 0.000 2.508 89 K HA 0.361 4.681 4.320 -0.000 0.000 0.260 89 K C -0.309 176.260 176.600 -0.052 0.000 0.949 89 K CA -0.666 55.618 56.287 -0.006 0.000 0.834 89 K CB 1.564 34.072 32.500 0.013 0.000 1.365 89 K HN 0.834 nan 8.250 nan 0.000 0.437 90 N N 0.045 118.667 118.700 -0.129 0.000 2.754 90 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 90 N C -1.163 174.227 175.510 -0.199 0.000 1.093 90 N CA 1.530 54.493 53.050 -0.145 0.000 0.699 90 N CB -1.018 37.442 38.487 -0.045 0.000 1.016 90 N HN 0.934 nan 8.380 nan 0.000 0.552 91 G N -1.853 106.708 108.800 -0.398 0.000 2.451 91 G HA2 0.529 4.489 3.960 -0.000 0.000 0.292 91 G HA3 0.529 4.489 3.960 -0.000 0.000 0.292 91 G C -1.614 172.905 174.900 -0.634 0.000 1.427 91 G CA -0.822 44.036 45.100 -0.403 0.000 0.792 91 G HN 0.104 nan 8.290 nan 0.000 0.498 92 F N -0.656 119.312 119.950 0.030 0.000 2.593 92 F HA 0.581 5.108 4.527 0.001 0.000 0.320 92 F C -1.596 174.198 175.800 -0.009 0.000 1.060 92 F CA -2.161 55.843 58.000 0.007 0.000 0.940 92 F CB 2.367 41.362 39.000 -0.007 0.000 1.268 92 F HN 0.231 nan 8.300 nan 0.000 0.475 93 P HA -0.183 nan 4.420 nan 0.000 0.216 93 P C 1.761 179.090 177.300 0.049 0.000 1.150 93 P CA 1.717 64.864 63.100 0.079 0.000 0.843 93 P CB -0.011 31.723 31.700 0.057 0.000 0.787 94 I N -3.611 116.986 120.570 0.044 0.000 2.567 94 I HA -0.196 3.974 4.170 -0.000 0.000 0.257 94 I C 1.478 177.607 176.117 0.021 0.000 1.184 94 I CA 1.633 62.929 61.300 -0.007 0.000 1.451 94 I CB -1.038 36.909 38.000 -0.090 0.000 1.089 94 I HN -0.062 nan 8.210 nan 0.000 0.441 95 N N 1.328 120.070 118.700 0.069 0.000 2.244 95 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 95 N C 1.574 177.089 175.510 0.009 0.000 1.016 95 N CA 1.574 54.660 53.050 0.059 0.000 0.866 95 N CB 0.191 38.727 38.487 0.082 0.000 0.980 95 N HN 0.522 nan 8.380 nan 0.000 0.430 96 V N -2.809 117.101 119.914 -0.006 0.000 3.398 96 V HA 0.240 4.360 4.120 -0.000 0.000 0.298 96 V C 1.392 177.462 176.094 -0.040 0.000 1.496 96 V CA -0.126 62.148 62.300 -0.044 0.000 1.044 96 V CB -0.049 31.725 31.823 -0.082 0.000 0.880 96 V HN 0.001 nan 8.190 nan 0.000 0.443 97 L N 2.017 123.229 121.223 -0.018 0.000 2.042 97 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 97 L C 2.302 179.159 176.870 -0.022 0.000 1.076 97 L CA 2.152 56.984 54.840 -0.013 0.000 0.749 97 L CB -0.907 41.148 42.059 -0.008 0.000 0.893 97 L HN 0.388 nan 8.230 nan 0.000 0.432 98 N N -0.538 118.145 118.700 -0.027 0.000 2.188 98 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 98 N C 1.938 177.423 175.510 -0.042 0.000 1.018 98 N CA 1.029 54.061 53.050 -0.030 0.000 0.858 98 N CB -0.163 38.308 38.487 -0.027 0.000 0.989 98 N HN 0.314 nan 8.380 nan 0.000 0.426 99 R N 0.427 120.894 120.500 -0.055 0.000 2.083 99 R HA 0.011 4.351 4.340 -0.000 0.000 0.237 99 R C 2.199 178.444 176.300 -0.091 0.000 1.137 99 R CA 1.018 57.071 56.100 -0.078 0.000 0.951 99 R CB -0.338 29.901 30.300 -0.100 0.000 0.851 99 R HN 0.245 nan 8.270 nan 0.000 0.434 100 I N 0.914 121.431 120.570 -0.087 0.000 2.226 100 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 100 I C 2.112 178.191 176.117 -0.062 0.000 1.100 100 I CA 1.451 62.693 61.300 -0.096 0.000 1.374 100 I CB -0.254 37.722 38.000 -0.040 0.000 1.057 100 I HN 0.135 nan 8.210 nan 0.000 0.413 101 K N 0.607 120.989 120.400 -0.030 0.000 2.147 101 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 101 K C 1.453 178.033 176.600 -0.033 0.000 1.049 101 K CA 1.189 57.465 56.287 -0.019 0.000 0.936 101 K CB -0.229 32.260 32.500 -0.018 0.000 0.722 101 K HN 0.306 nan 8.250 nan 0.000 0.446 102 N N 0.531 119.203 118.700 -0.046 0.000 2.461 102 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 102 N C -0.237 175.237 175.510 -0.059 0.000 1.134 102 N CA 0.216 53.238 53.050 -0.046 0.000 0.878 102 N CB 0.203 38.663 38.487 -0.046 0.000 0.972 102 N HN -0.113 nan 8.380 nan 0.000 0.456 103 V N 2.790 122.653 119.914 -0.084 0.000 2.521 103 V HA -0.051 4.069 4.120 -0.000 0.000 0.286 103 V C 1.644 177.695 176.094 -0.071 0.000 1.034 103 V CA -0.186 62.050 62.300 -0.107 0.000 1.045 103 V CB 0.732 32.446 31.823 -0.182 0.000 0.974 103 V HN 0.385 nan 8.190 nan 0.000 0.480 104 E N 2.956 123.127 120.200 -0.049 0.000 2.267 104 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 104 E C 1.156 177.783 176.600 0.045 0.000 0.998 104 E CA 1.561 57.959 56.400 -0.003 0.000 0.830 104 E CB 0.106 29.809 29.700 0.004 0.000 0.751 104 E HN 0.809 nan 8.360 nan 0.000 0.491 105 E N 0.870 121.055 120.200 -0.024 0.000 2.170 105 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 105 E C 0.176 176.831 176.600 0.092 0.000 0.981 105 E CA 0.225 56.608 56.400 -0.028 0.000 0.830 105 E CB 0.388 29.924 29.700 -0.274 0.000 0.775 105 E HN 0.009 nan 8.360 nan 0.000 0.470 106 V N 1.762 121.668 119.914 -0.013 0.000 2.493 106 V HA -0.084 4.036 4.120 -0.000 0.000 0.292 106 V C 1.261 177.405 176.094 0.084 0.000 1.016 106 V CA 0.183 62.511 62.300 0.047 0.000 1.097 106 V CB 1.138 32.953 31.823 -0.013 0.000 0.947 106 V HN 0.044 nan 8.190 nan 0.000 0.479 107 V N 5.624 125.604 119.914 0.111 0.000 2.426 107 V HA 0.128 4.248 4.120 -0.000 0.000 0.242 107 V C 0.790 176.872 176.094 -0.020 0.000 1.036 107 V CA 1.478 63.801 62.300 0.039 0.000 1.044 107 V CB -0.368 31.483 31.823 0.047 0.000 0.688 107 V HN 1.056 nan 8.190 nan 0.000 0.462 108 R N -0.880 119.578 120.500 -0.070 0.000 2.728 108 R HA 0.605 4.945 4.340 -0.000 0.000 0.274 108 R C -1.875 174.235 176.300 -0.316 0.000 1.030 108 R CA -0.897 55.090 56.100 -0.188 0.000 0.876 108 R CB 1.383 31.519 30.300 -0.273 0.000 1.259 108 R HN 0.065 nan 8.270 nan 0.000 0.468 109 I N 1.396 121.777 120.570 -0.315 0.000 2.433 109 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 109 I C -0.103 175.795 176.117 -0.365 0.000 1.001 109 I CA -0.819 60.290 61.300 -0.318 0.000 1.119 109 I CB 1.663 39.613 38.000 -0.083 0.000 1.289 109 I HN 0.561 nan 8.210 nan 0.000 0.438 110 F N 3.825 123.706 119.950 -0.116 0.000 2.387 110 F HA 0.399 4.926 4.527 -0.000 0.000 0.294 110 F C 1.128 176.883 175.800 -0.075 0.000 1.093 110 F CA 0.092 58.038 58.000 -0.091 0.000 1.420 110 F CB 0.115 39.047 39.000 -0.113 0.000 1.086 110 F HN 0.515 nan 8.300 nan 0.000 0.531 111 A N -0.739 122.129 122.820 0.080 0.000 2.597 111 A HA 0.804 5.124 4.320 -0.000 0.000 0.292 111 A C -1.647 175.934 177.584 -0.004 0.000 1.057 111 A CA -0.188 51.866 52.037 0.029 0.000 0.674 111 A CB 0.493 19.508 19.000 0.025 0.000 1.278 111 A HN 0.281 nan 8.150 nan 0.000 0.416 112 A N 0.731 123.547 122.820 -0.008 0.000 2.599 112 A HA 0.837 5.157 4.320 -0.000 0.000 0.281 112 A C -0.495 177.084 177.584 -0.008 0.000 1.137 112 A CA 0.375 52.407 52.037 -0.008 0.000 0.767 112 A CB 0.947 19.947 19.000 0.000 0.000 1.266 112 A HN 2.157 nan 8.150 nan 0.000 0.420 113 T N 0.019 114.567 114.554 -0.011 0.000 2.718 113 T HA 0.634 4.984 4.350 -0.000 0.000 0.306 113 T C -0.056 174.650 174.700 0.010 0.000 1.485 113 T CA 0.686 62.783 62.100 -0.005 0.000 0.997 113 T CB 1.337 70.192 68.868 -0.022 0.000 1.504 113 T HN 1.626 nan 8.240 nan 0.000 0.497 114 A N 1.319 124.150 122.820 0.017 0.000 2.551 114 A HA 0.456 4.776 4.320 -0.000 0.000 0.252 114 A C 0.478 178.069 177.584 0.013 0.000 1.199 114 A CA -0.238 51.821 52.037 0.038 0.000 0.972 114 A CB -0.315 18.726 19.000 0.067 0.000 1.153 114 A HN 0.741 nan 8.150 nan 0.000 0.559 115 N N 1.101 119.786 118.700 -0.025 0.000 2.424 115 N HA 0.360 5.100 4.740 -0.000 0.000 0.257 115 N C -2.803 172.655 175.510 -0.085 0.000 1.250 115 N CA -1.409 51.595 53.050 -0.078 0.000 0.946 115 N CB 0.329 38.734 38.487 -0.137 0.000 1.175 115 N HN -0.024 nan 8.380 nan 0.000 0.477 116 P HA -0.015 nan 4.420 nan 0.000 0.262 116 P C -1.191 176.056 177.300 -0.089 0.000 1.182 116 P CA 0.264 63.313 63.100 -0.084 0.000 0.761 116 P CB 0.438 32.078 31.700 -0.100 0.000 0.795 117 L N 3.918 125.120 121.223 -0.036 0.000 2.386 117 L HA 0.428 4.768 4.340 -0.000 0.000 0.271 117 L C -0.900 175.960 176.870 -0.017 0.000 0.993 117 L CA -0.214 54.606 54.840 -0.034 0.000 0.819 117 L CB 1.962 44.005 42.059 -0.028 0.000 1.294 117 L HN 0.282 nan 8.230 nan 0.000 0.414 118 Q N 3.355 123.141 119.800 -0.023 0.000 2.340 118 Q HA 0.662 5.002 4.340 -0.000 0.000 0.268 118 Q C -1.472 174.503 176.000 -0.042 0.000 1.031 118 Q CA -0.893 54.897 55.803 -0.021 0.000 0.804 118 Q CB 2.898 31.630 28.738 -0.010 0.000 1.286 118 Q HN 0.513 nan 8.270 nan 0.000 0.448 119 V N 3.918 123.798 119.914 -0.056 0.000 2.398 119 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 119 V C -0.305 175.730 176.094 -0.099 0.000 1.026 119 V CA -0.671 61.568 62.300 -0.101 0.000 0.868 119 V CB 1.233 32.981 31.823 -0.124 0.000 0.982 119 V HN 0.625 nan 8.190 nan 0.000 0.443 120 L N 5.652 126.804 121.223 -0.118 0.000 2.265 120 L HA 0.545 4.885 4.340 -0.000 0.000 0.288 120 L C -0.557 176.239 176.870 -0.124 0.000 1.058 120 L CA -0.453 54.330 54.840 -0.095 0.000 0.809 120 L CB 1.330 43.343 42.059 -0.076 0.000 1.179 120 L HN 0.350 nan 8.230 nan 0.000 0.429 121 V N 2.868 122.727 119.914 -0.093 0.000 2.409 121 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 121 V C 0.378 176.435 176.094 -0.061 0.000 1.020 121 V CA -0.632 61.612 62.300 -0.092 0.000 0.848 121 V CB 1.633 33.408 31.823 -0.081 0.000 0.990 121 V HN 0.857 nan 8.190 nan 0.000 0.430 122 A N 4.162 126.947 122.820 -0.057 0.000 2.331 122 A HA 0.639 4.959 4.320 -0.000 0.000 0.283 122 A C 0.002 177.569 177.584 -0.030 0.000 1.142 122 A CA -0.401 51.614 52.037 -0.037 0.000 0.812 122 A CB 0.357 19.339 19.000 -0.029 0.000 1.074 122 A HN 0.839 nan 8.150 nan 0.000 0.497 123 E N 0.922 121.109 120.200 -0.022 0.000 2.156 123 E HA 0.497 4.847 4.350 -0.000 0.000 0.279 123 E C -0.073 176.519 176.600 -0.013 0.000 0.965 123 E CA -0.326 56.063 56.400 -0.018 0.000 0.789 123 E CB 1.667 31.358 29.700 -0.016 0.000 1.098 123 E HN 0.821 nan 8.360 nan 0.000 0.397 124 T N -1.241 113.306 114.554 -0.012 0.000 2.831 124 T HA 0.170 4.520 4.350 -0.000 0.000 0.287 124 T C 0.484 175.179 174.700 -0.008 0.000 1.070 124 T CA -0.789 61.306 62.100 -0.009 0.000 1.010 124 T CB 1.068 69.933 68.868 -0.007 0.000 1.264 124 T HN 0.366 nan 8.240 nan 0.000 0.532 125 D N -0.925 119.471 120.400 -0.006 0.000 2.378 125 D HA -0.061 4.579 4.640 -0.000 0.000 0.227 125 D C 1.472 177.768 176.300 -0.007 0.000 1.012 125 D CA 0.627 54.623 54.000 -0.006 0.000 0.905 125 D CB -0.054 40.744 40.800 -0.004 0.000 0.895 125 D HN 0.674 nan 8.370 nan 0.000 0.532 126 Q N -0.284 119.511 119.800 -0.009 0.000 2.324 126 Q HA 0.273 4.613 4.340 -0.000 0.000 0.207 126 Q C 0.765 176.756 176.000 -0.016 0.000 0.928 126 Q CA 0.899 56.695 55.803 -0.011 0.000 0.890 126 Q CB 0.458 29.190 28.738 -0.010 0.000 1.001 126 Q HN 0.325 nan 8.270 nan 0.000 0.517 127 G N -0.248 108.542 108.800 -0.016 0.000 2.552 127 G HA2 0.275 4.235 3.960 -0.000 0.000 0.137 127 G HA3 0.275 4.235 3.960 -0.000 0.000 0.137 127 G C -1.450 173.438 174.900 -0.020 0.000 1.135 127 G CA -0.936 44.153 45.100 -0.020 0.000 1.047 127 G HN 0.109 nan 8.290 nan 0.000 0.501 128 R N -0.782 119.704 120.500 -0.023 0.000 2.750 128 R HA 0.673 5.013 4.340 -0.000 0.000 0.281 128 R C -0.446 175.838 176.300 -0.026 0.000 0.972 128 R CA -0.188 55.896 56.100 -0.027 0.000 0.912 128 R CB 2.339 32.620 30.300 -0.032 0.000 1.187 128 R HN 0.945 nan 8.270 nan 0.000 0.464 129 G N 0.594 109.372 108.800 -0.036 0.000 2.682 129 G HA2 0.448 4.408 3.960 -0.000 0.000 0.300 129 G HA3 0.448 4.408 3.960 -0.000 0.000 0.300 129 G C -1.237 173.605 174.900 -0.096 0.000 1.391 129 G CA -0.511 44.567 45.100 -0.036 0.000 0.990 129 G HN 0.319 nan 8.290 nan 0.000 0.501 130 V N 2.632 122.439 119.914 -0.178 0.000 2.488 130 V HA 0.192 4.312 4.120 -0.000 0.000 0.277 130 V C 1.382 177.309 176.094 -0.277 0.000 1.046 130 V CA -0.073 61.998 62.300 -0.383 0.000 0.986 130 V CB 0.934 32.177 31.823 -0.967 0.000 0.989 130 V HN 0.750 nan 8.190 nan 0.000 0.475 131 I N 1.603 122.055 120.570 -0.197 0.000 4.057 131 I HA 0.729 4.899 4.170 -0.000 0.000 0.334 131 I C 0.752 176.827 176.117 -0.070 0.000 1.308 131 I CA 0.347 61.595 61.300 -0.087 0.000 1.125 131 I CB 0.444 38.414 38.000 -0.049 0.000 1.034 131 I HN 0.696 nan 8.210 nan 0.000 0.401 132 G N 1.070 109.781 108.800 -0.147 0.000 2.343 132 G HA2 0.414 4.374 3.960 -0.000 0.000 0.289 132 G HA3 0.414 4.374 3.960 -0.000 0.000 0.289 132 G C -1.404 173.434 174.900 -0.104 0.000 1.295 132 G CA -0.042 45.015 45.100 -0.072 0.000 0.869 132 G HN 0.569 nan 8.290 nan 0.000 0.522 133 V N -3.352 116.538 119.914 -0.041 0.000 3.188 133 V HA 0.900 5.020 4.120 -0.000 0.000 0.305 133 V C -0.870 175.211 176.094 -0.021 0.000 1.232 133 V CA -1.080 61.195 62.300 -0.042 0.000 1.043 133 V CB 1.691 33.498 31.823 -0.026 0.000 1.068 133 V HN 1.270 nan 8.190 nan 0.000 0.439 134 V N 2.121 122.021 119.914 -0.024 0.000 2.304 134 V HA 0.479 4.599 4.120 -0.000 0.000 0.278 134 V C -0.856 175.216 176.094 -0.036 0.000 1.018 134 V CA 0.033 62.324 62.300 -0.016 0.000 0.814 134 V CB 0.940 32.762 31.823 -0.003 0.000 1.021 134 V HN 1.008 nan 8.190 nan 0.000 0.440 135 D N 4.248 124.622 120.400 -0.043 0.000 2.443 135 D HA 0.565 5.205 4.640 -0.000 0.000 0.221 135 D C 0.651 176.878 176.300 -0.122 0.000 1.097 135 D CA 1.435 55.393 54.000 -0.070 0.000 0.865 135 D CB 1.186 41.959 40.800 -0.043 0.000 1.034 135 D HN 0.845 nan 8.370 nan 0.000 0.511 136 G N 2.427 111.088 108.800 -0.232 0.000 2.593 136 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.237 136 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.237 136 G C -0.746 173.907 174.900 -0.411 0.000 1.312 136 G CA -0.288 44.536 45.100 -0.460 0.000 0.896 136 G HN 0.397 nan 8.290 nan 0.000 0.574 137 Y N 0.310 120.618 120.300 0.013 0.000 2.545 137 Y HA 0.664 5.214 4.550 -0.000 0.000 0.324 137 Y C 1.431 177.337 175.900 0.010 0.000 1.220 137 Y CA -0.312 57.794 58.100 0.011 0.000 1.290 137 Y CB 0.492 38.959 38.460 0.012 0.000 1.355 137 Y HN 0.949 nan 8.280 nan 0.000 0.516 138 T N 0.207 114.880 114.554 0.199 0.000 2.899 138 T HA 0.376 4.726 4.350 -0.000 0.000 0.295 138 T C -2.286 172.468 174.700 0.090 0.000 1.033 138 T CA -1.474 60.688 62.100 0.103 0.000 1.084 138 T CB 0.439 69.351 68.868 0.073 0.000 0.979 138 T HN 0.413 nan 8.240 nan 0.000 0.532 139 P HA 0.236 nan 4.420 nan 0.000 0.271 139 P C 0.091 177.414 177.300 0.038 0.000 1.216 139 P CA -0.453 62.675 63.100 0.047 0.000 0.776 139 P CB 0.903 32.623 31.700 0.033 0.000 0.881 140 L N 0.745 121.989 121.223 0.035 0.000 2.590 140 L HA 0.370 4.710 4.340 -0.000 0.000 0.227 140 L C 1.243 178.124 176.870 0.018 0.000 1.099 140 L CA 0.465 55.319 54.840 0.024 0.000 0.872 140 L CB 0.076 42.149 42.059 0.023 0.000 1.088 140 L HN 0.708 nan 8.230 nan 0.000 0.479 141 G N -0.212 108.599 108.800 0.019 0.000 2.315 141 G HA2 0.296 4.256 3.960 -0.000 0.000 0.294 141 G HA3 0.296 4.256 3.960 -0.000 0.000 0.294 141 G C -1.615 173.293 174.900 0.014 0.000 1.300 141 G CA -0.795 44.314 45.100 0.014 0.000 0.843 141 G HN -0.143 nan 8.290 nan 0.000 0.527 142 I N 1.335 121.911 120.570 0.011 0.000 2.392 142 I HA 0.304 4.473 4.170 -0.000 0.000 0.295 142 I C 0.860 176.982 176.117 0.009 0.000 0.985 142 I CA -0.698 60.607 61.300 0.010 0.000 1.221 142 I CB 1.696 39.700 38.000 0.008 0.000 1.366 142 I HN 0.784 nan 8.210 nan 0.000 0.467 143 E N 4.412 124.617 120.200 0.009 0.000 2.404 143 E HA 0.203 4.553 4.350 -0.000 0.000 0.261 143 E C -0.318 176.284 176.600 0.005 0.000 1.074 143 E CA -0.630 55.774 56.400 0.007 0.000 0.917 143 E CB 0.888 30.592 29.700 0.007 0.000 0.965 143 E HN 0.663 nan 8.360 nan 0.000 0.433 144 T N 0.099 114.656 114.554 0.004 0.000 2.884 144 T HA 0.164 4.514 4.350 -0.000 0.000 0.277 144 T C 0.954 175.655 174.700 0.001 0.000 0.976 144 T CA -0.771 61.331 62.100 0.002 0.000 0.956 144 T CB 1.252 70.121 68.868 0.002 0.000 1.113 144 T HN 0.515 nan 8.240 nan 0.000 0.554 145 E N 0.323 120.523 120.200 0.000 0.000 2.110 145 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 145 E C 2.390 178.988 176.600 -0.002 0.000 0.988 145 E CA 1.523 57.922 56.400 -0.001 0.000 0.804 145 E CB -0.916 28.784 29.700 -0.001 0.000 0.745 145 E HN 0.789 nan 8.360 nan 0.000 0.458 146 A N 1.731 124.550 122.820 -0.003 0.000 1.930 146 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 146 A C 1.829 179.409 177.584 -0.005 0.000 1.175 146 A CA 1.617 53.651 52.037 -0.004 0.000 0.627 146 A CB -0.289 18.709 19.000 -0.004 0.000 0.815 146 A HN 0.075 nan 8.150 nan 0.000 0.443 147 D N 0.026 120.424 120.400 -0.003 0.000 2.144 147 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 147 D C 1.879 178.177 176.300 -0.004 0.000 0.978 147 D CA 1.022 55.021 54.000 -0.002 0.000 0.833 147 D CB -0.262 40.539 40.800 0.002 0.000 0.961 147 D HN 0.527 nan 8.370 nan 0.000 0.470 148 I N 1.054 121.622 120.570 -0.003 0.000 2.226 148 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 148 I C 2.298 178.411 176.117 -0.007 0.000 1.100 148 I CA 1.103 62.401 61.300 -0.003 0.000 1.374 148 I CB -0.107 37.892 38.000 -0.002 0.000 1.057 148 I HN -0.072 nan 8.210 nan 0.000 0.413 149 K N 0.455 120.850 120.400 -0.009 0.000 2.063 149 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 149 K C 2.066 178.653 176.600 -0.020 0.000 1.048 149 K CA 1.543 57.822 56.287 -0.013 0.000 0.928 149 K CB -0.208 32.285 32.500 -0.012 0.000 0.713 149 K HN 0.332 nan 8.250 nan 0.000 0.442 150 E N 1.242 121.429 120.200 -0.021 0.000 2.051 150 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 150 E C 2.089 178.664 176.600 -0.040 0.000 0.991 150 E CA 1.242 57.624 56.400 -0.031 0.000 0.799 150 E CB 0.096 29.781 29.700 -0.025 0.000 0.748 150 E HN 0.305 nan 8.360 nan 0.000 0.449 151 R N 0.415 120.900 120.500 -0.025 0.000 2.148 151 R HA -0.068 4.272 4.340 -0.000 0.000 0.227 151 R C 1.983 178.270 176.300 -0.022 0.000 1.103 151 R CA 1.177 57.264 56.100 -0.021 0.000 0.983 151 R CB -0.157 30.142 30.300 -0.002 0.000 0.874 151 R HN -0.010 nan 8.270 nan 0.000 0.451 152 K N 1.094 121.482 120.400 -0.019 0.000 2.062 152 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 152 K C 1.940 178.522 176.600 -0.029 0.000 1.051 152 K CA 1.720 58.000 56.287 -0.013 0.000 0.941 152 K CB 0.011 32.506 32.500 -0.009 0.000 0.719 152 K HN 0.326 nan 8.250 nan 0.000 0.440 153 E N 0.849 121.020 120.200 -0.048 0.000 2.110 153 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 153 E C 1.936 178.460 176.600 -0.128 0.000 0.988 153 E CA 0.665 57.023 56.400 -0.070 0.000 0.804 153 E CB -0.034 29.627 29.700 -0.066 0.000 0.745 153 E HN 0.084 nan 8.360 nan 0.000 0.458 154 L N 0.960 122.086 121.223 -0.162 0.000 2.042 154 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 154 L C 1.971 178.616 176.870 -0.376 0.000 1.076 154 L CA 1.639 56.278 54.840 -0.335 0.000 0.749 154 L CB -0.259 41.639 42.059 -0.268 0.000 0.893 154 L HN 0.135 nan 8.230 nan 0.000 0.432 155 L N -1.326 119.843 121.223 -0.089 0.000 2.201 155 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 155 L C 2.615 179.531 176.870 0.076 0.000 1.105 155 L CA 0.617 55.526 54.840 0.114 0.000 0.775 155 L CB -0.507 41.641 42.059 0.148 0.000 0.913 155 L HN 0.203 nan 8.230 nan 0.000 0.440 156 R N 0.301 120.792 120.500 -0.015 0.000 2.090 156 R HA -0.096 4.244 4.340 -0.000 0.000 0.228 156 R C 2.202 178.472 176.300 -0.050 0.000 1.110 156 R CA 0.991 57.081 56.100 -0.017 0.000 0.973 156 R CB -0.389 29.894 30.300 -0.027 0.000 0.869 156 R HN 0.220 nan 8.270 nan 0.000 0.440 157 K N -0.470 119.854 120.400 -0.127 0.000 2.057 157 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 157 K C 1.290 177.850 176.600 -0.066 0.000 1.049 157 K CA 1.252 57.452 56.287 -0.146 0.000 0.931 157 K CB -0.086 32.255 32.500 -0.265 0.000 0.714 157 K HN 0.032 nan 8.250 nan 0.000 0.440 158 F N 0.129 120.026 119.950 -0.088 0.000 2.325 158 F HA 0.118 4.645 4.527 0.000 0.000 0.299 158 F C 1.797 177.371 175.800 -0.376 0.000 1.090 158 F CA 1.182 59.051 58.000 -0.219 0.000 1.392 158 F CB -0.328 38.555 39.000 -0.195 0.000 1.053 158 F HN 0.403 nan 8.300 nan 0.000 0.521 159 G N -1.839 106.920 108.800 -0.068 0.000 2.144 159 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 159 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 159 G C 0.784 175.611 174.900 -0.122 0.000 0.988 159 G CA 0.217 45.249 45.100 -0.113 0.000 0.659 159 G HN 0.336 nan 8.290 nan 0.000 0.522 160 Y N 0.387 120.744 120.300 0.094 0.000 2.337 160 Y HA 0.299 4.849 4.550 -0.001 0.000 0.293 160 Y C 1.703 177.627 175.900 0.040 0.000 1.123 160 Y CA 1.168 59.303 58.100 0.059 0.000 1.201 160 Y CB 0.287 38.783 38.460 0.060 0.000 1.011 160 Y HN 0.104 nan 8.280 nan 0.000 0.545 161 K N -0.028 120.476 120.400 0.173 0.000 2.443 161 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 161 K C -0.417 176.217 176.600 0.056 0.000 0.972 161 K CA -0.876 55.471 56.287 0.100 0.000 0.833 161 K CB 2.462 35.016 32.500 0.089 0.000 1.317 161 K HN -0.171 nan 8.250 nan 0.000 0.441 162 R N 0.000 120.523 120.500 0.038 0.000 2.786 162 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 162 R CA 0.000 56.113 56.100 0.021 0.000 0.921 162 R CB 0.000 30.311 30.300 0.018 0.000 0.687 162 R HN 0.000 nan 8.270 nan 0.000 0.535