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 1ugc_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHHFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.440 175.328 0.187 0.000 0.993 3 H CA 0.000 56.072 56.048 0.040 0.000 1.023 3 H CB 0.000 29.736 29.762 -0.044 0.000 1.292 4 H N 1.346 120.505 119.070 0.148 0.000 2.815 4 H HA -0.026 4.500 4.556 -0.050 0.000 0.350 4 H C -0.009 175.364 175.328 0.075 0.000 1.080 4 H CA -0.294 55.796 56.048 0.071 0.000 1.433 4 H CB 0.209 29.935 29.762 -0.061 0.000 1.432 4 H HN 0.394 nan 8.280 nan 0.000 0.592 5 W N 1.876 123.283 121.300 0.178 0.000 2.112 5 W HA 0.484 5.146 4.660 0.003 0.000 0.349 5 W C -0.088 176.470 176.519 0.063 0.000 1.289 5 W CA -0.209 57.191 57.345 0.092 0.000 1.256 5 W CB 0.038 29.377 29.460 -0.202 0.000 1.148 5 W HN 0.662 nan 8.180 nan 0.000 0.590 6 G N 1.009 109.994 108.800 0.307 0.000 2.604 6 G HA2 0.369 4.308 3.960 -0.035 0.000 0.242 6 G HA3 0.369 4.308 3.960 -0.035 0.000 0.242 6 G C -1.899 172.972 174.900 -0.048 0.000 1.208 6 G CA -0.736 44.317 45.100 -0.079 0.000 0.912 6 G HN 0.465 nan 8.290 nan 0.000 0.502 7 Y N 0.798 121.109 120.300 0.019 0.000 2.719 7 Y HA 0.496 5.017 4.550 -0.047 0.000 0.251 7 Y C 1.324 177.190 175.900 -0.056 0.000 1.159 7 Y CA -0.201 57.913 58.100 0.024 0.000 1.166 7 Y CB 1.124 39.593 38.460 0.016 0.000 1.219 7 Y HN 0.659 nan 8.280 nan 0.000 0.551 8 G N 0.142 108.963 108.800 0.034 0.000 2.502 8 G HA2 0.235 4.174 3.960 -0.035 0.000 0.305 8 G HA3 0.235 4.174 3.960 -0.035 0.000 0.305 8 G C 0.810 175.701 174.900 -0.016 0.000 1.190 8 G CA -0.488 44.621 45.100 0.016 0.000 0.933 8 G HN 0.168 nan 8.290 nan 0.000 0.503 9 K N -0.749 119.614 120.400 -0.062 0.000 2.160 9 K HA -0.166 4.133 4.320 -0.035 0.000 0.206 9 K C 1.652 178.087 176.600 -0.276 0.000 1.047 9 K CA 2.053 58.237 56.287 -0.170 0.000 0.930 9 K CB -0.386 31.949 32.500 -0.275 0.000 0.720 9 K HN 0.664 nan 8.250 nan 0.000 0.450 10 H N -1.211 117.818 119.070 -0.069 0.000 2.595 10 H HA 0.160 4.694 4.556 -0.037 0.000 0.265 10 H C 0.257 175.241 175.328 -0.573 0.000 0.953 10 H CA 0.819 56.709 56.048 -0.263 0.000 1.197 10 H CB 0.263 29.963 29.762 -0.103 0.000 1.438 10 H HN 0.477 nan 8.280 nan 0.000 0.531 11 N N -0.368 118.220 118.700 -0.186 0.000 2.240 11 N HA 0.106 4.825 4.740 -0.035 0.000 0.240 11 N C 0.558 176.186 175.510 0.197 0.000 1.277 11 N CA 0.149 53.183 53.050 -0.027 0.000 0.873 11 N CB -0.018 38.529 38.487 0.100 0.000 1.222 11 N HN 0.141 nan 8.380 nan 0.000 0.507 12 G N 1.263 110.124 108.800 0.101 0.000 2.588 12 G HA2 0.297 4.236 3.960 -0.035 0.000 0.278 12 G HA3 0.297 4.236 3.960 -0.035 0.000 0.278 12 G C -1.461 173.122 174.900 -0.528 0.000 1.307 12 G CA -1.165 43.916 45.100 -0.031 0.000 1.016 12 G HN -0.080 nan 8.290 nan 0.000 0.503 13 P HA -0.159 nan 4.420 nan 0.000 0.218 13 P C 1.507 178.323 177.300 -0.807 0.000 1.152 13 P CA 1.211 63.268 63.100 -1.737 0.000 0.857 13 P CB 0.249 31.325 31.700 -1.040 0.000 0.787 14 E N -2.088 117.871 120.200 -0.402 0.000 2.418 14 E HA -0.125 4.204 4.350 -0.035 0.000 0.197 14 E C 1.552 178.074 176.600 -0.130 0.000 1.026 14 E CA 0.894 57.156 56.400 -0.230 0.000 0.862 14 E CB -0.628 28.924 29.700 -0.246 0.000 0.799 14 E HN 0.565 nan 8.360 nan 0.000 0.518 15 H N -2.171 116.884 119.070 -0.026 0.000 2.654 15 H HA 0.021 4.558 4.556 -0.033 0.000 0.264 15 H C 1.205 176.654 175.328 0.200 0.000 0.954 15 H CA -0.107 55.998 56.048 0.095 0.000 1.199 15 H CB 0.190 30.017 29.762 0.108 0.000 1.446 15 H HN 0.184 nan 8.280 nan 0.000 0.516 16 W N 2.072 123.496 121.300 0.207 0.000 2.325 16 W HA -0.192 4.448 4.660 -0.034 0.000 0.299 16 W C 2.457 179.085 176.519 0.182 0.000 1.215 16 W CA 1.570 59.035 57.345 0.199 0.000 1.244 16 W CB -1.321 28.198 29.460 0.098 0.000 1.140 16 W HN 0.586 nan 8.180 nan 0.000 0.523 17 H N -0.778 118.480 119.070 0.313 0.000 2.457 17 H HA -0.059 4.476 4.556 -0.035 0.000 0.297 17 H C 1.859 177.254 175.328 0.112 0.000 1.092 17 H CA 1.944 58.104 56.048 0.186 0.000 1.309 17 H CB -0.695 29.128 29.762 0.102 0.000 1.382 17 H HN 0.048 nan 8.280 nan 0.000 0.535 18 K N 0.111 120.187 120.400 -0.541 0.000 2.097 18 K HA -0.108 4.191 4.320 -0.035 0.000 0.206 18 K C 1.245 177.713 176.600 -0.219 0.000 1.049 18 K CA 1.557 57.621 56.287 -0.372 0.000 0.933 18 K CB 0.154 32.462 32.500 -0.319 0.000 0.717 18 K HN 0.500 nan 8.250 nan 0.000 0.442 19 D N -0.864 119.390 120.400 -0.244 0.000 2.355 19 D HA 0.032 4.651 4.640 -0.035 0.000 0.206 19 D C -0.322 175.400 176.300 -0.963 0.000 1.010 19 D CA 0.666 54.315 54.000 -0.585 0.000 0.875 19 D CB 0.512 40.890 40.800 -0.703 0.000 0.966 19 D HN 0.050 nan 8.370 nan 0.000 0.512 20 F N 0.142 120.084 119.950 -0.014 0.000 2.691 20 F HA 0.308 4.813 4.527 -0.037 0.000 0.371 20 F C -1.962 173.863 175.800 0.042 0.000 1.159 20 F CA -1.986 56.002 58.000 -0.020 0.000 1.174 20 F CB 1.844 40.791 39.000 -0.089 0.000 1.419 20 F HN -0.271 nan 8.300 nan 0.000 0.514 21 P HA -0.201 nan 4.420 nan 0.000 0.218 21 P C 1.979 179.364 177.300 0.141 0.000 1.146 21 P CA 1.297 64.474 63.100 0.128 0.000 0.813 21 P CB 0.372 32.113 31.700 0.068 0.000 0.778 22 I N -1.177 119.476 120.570 0.139 0.000 3.010 22 I HA -0.205 3.944 4.170 -0.035 0.000 0.271 22 I C 1.746 177.940 176.117 0.127 0.000 1.293 22 I CA 0.513 61.881 61.300 0.113 0.000 1.452 22 I CB -0.161 37.894 38.000 0.092 0.000 1.082 22 I HN -0.085 nan 8.210 nan 0.000 0.484 23 A N 0.365 123.293 122.820 0.181 0.000 2.076 23 A HA -0.190 4.109 4.320 -0.035 0.000 0.220 23 A C 1.969 179.631 177.584 0.129 0.000 1.160 23 A CA 1.324 53.477 52.037 0.193 0.000 0.653 23 A CB -0.286 18.895 19.000 0.303 0.000 0.801 23 A HN 0.449 nan 8.150 nan 0.000 0.455 24 K N -0.070 120.392 120.400 0.104 0.000 2.498 24 K HA 0.222 4.521 4.320 -0.035 0.000 0.207 24 K C 0.948 177.576 176.600 0.048 0.000 1.033 24 K CA 0.089 56.405 56.287 0.049 0.000 1.138 24 K CB 0.526 33.036 32.500 0.017 0.000 0.860 24 K HN 0.393 nan 8.250 nan 0.000 0.490 25 G N 1.027 109.866 108.800 0.064 0.000 2.583 25 G HA2 -0.057 3.882 3.960 -0.035 0.000 0.275 25 G HA3 -0.057 3.882 3.960 -0.035 0.000 0.275 25 G C 0.597 175.528 174.900 0.053 0.000 1.342 25 G CA -0.285 44.850 45.100 0.058 0.000 1.030 25 G HN 0.092 nan 8.290 nan 0.000 0.520 26 E N -0.536 119.696 120.200 0.054 0.000 2.385 26 E HA -0.016 4.313 4.350 -0.035 0.000 0.194 26 E C 1.368 178.014 176.600 0.076 0.000 1.013 26 E CA 0.387 56.820 56.400 0.055 0.000 0.866 26 E CB 0.272 30.000 29.700 0.048 0.000 0.832 26 E HN 0.648 nan 8.360 nan 0.000 0.500 27 R N 0.747 121.305 120.500 0.096 0.000 2.782 27 R HA 0.284 4.602 4.340 -0.035 0.000 0.293 27 R C -0.130 176.270 176.300 0.167 0.000 1.333 27 R CA -0.402 55.782 56.100 0.141 0.000 1.479 27 R CB 0.399 30.786 30.300 0.145 0.000 1.306 27 R HN -0.227 nan 8.270 nan 0.000 0.654 28 Q N 0.935 120.819 119.800 0.140 0.000 2.260 28 Q HA 0.394 4.713 4.340 -0.035 0.000 0.242 28 Q C -0.427 175.667 176.000 0.157 0.000 0.932 28 Q CA -0.144 55.743 55.803 0.141 0.000 0.891 28 Q CB 2.131 30.929 28.738 0.099 0.000 1.222 28 Q HN 0.374 nan 8.270 nan 0.000 0.453 29 S N 2.021 117.812 115.700 0.151 0.000 2.638 29 S HA 0.668 5.116 4.470 -0.035 0.000 0.302 29 S C -2.357 172.224 174.600 -0.032 0.000 1.096 29 S CA -1.139 57.091 58.200 0.050 0.000 0.953 29 S CB 2.084 65.315 63.200 0.051 0.000 1.107 29 S HN 0.459 nan 8.310 nan 0.000 0.503 30 P HA 0.500 nan 4.420 nan 0.000 0.282 30 P C -0.990 176.117 177.300 -0.320 0.000 1.287 30 P CA -0.437 62.303 63.100 -0.600 0.000 0.792 30 P CB 0.660 31.826 31.700 -0.890 0.000 1.163 31 V N -4.043 115.675 119.914 -0.327 0.000 3.130 31 V HA 0.564 4.663 4.120 -0.035 0.000 0.310 31 V C -0.773 175.231 176.094 -0.150 0.000 1.158 31 V CA -1.098 61.067 62.300 -0.225 0.000 1.029 31 V CB 1.492 33.085 31.823 -0.384 0.000 1.057 31 V HN 0.456 nan 8.190 nan 0.000 0.436 32 D N 0.952 121.267 120.400 -0.142 0.000 2.256 32 D HA 0.437 5.056 4.640 -0.035 0.000 0.250 32 D C -0.411 175.778 176.300 -0.185 0.000 1.093 32 D CA -0.189 53.739 54.000 -0.120 0.000 0.882 32 D CB 1.050 41.790 40.800 -0.100 0.000 1.185 32 D HN 0.656 nan 8.370 nan 0.000 0.437 33 I N 3.519 123.955 120.570 -0.224 0.000 2.291 33 I HA 0.115 4.264 4.170 -0.035 0.000 0.290 33 I C 0.159 176.074 176.117 -0.336 0.000 1.050 33 I CA -0.507 60.565 61.300 -0.380 0.000 1.245 33 I CB 0.941 38.542 38.000 -0.665 0.000 1.405 33 I HN 0.376 nan 8.210 nan 0.000 0.478 34 D N 5.804 126.061 120.400 -0.239 0.000 2.393 34 D HA 0.014 4.633 4.640 -0.035 0.000 0.232 34 D C 1.427 177.633 176.300 -0.157 0.000 1.192 34 D CA -0.088 53.828 54.000 -0.141 0.000 0.882 34 D CB 1.290 42.048 40.800 -0.070 0.000 1.038 34 D HN 0.664 nan 8.370 nan 0.000 0.499 35 T N 1.328 115.773 114.554 -0.181 0.000 2.929 35 T HA -0.182 4.147 4.350 -0.035 0.000 0.271 35 T C 1.397 175.959 174.700 -0.230 0.000 1.085 35 T CA 1.011 63.011 62.100 -0.166 0.000 1.125 35 T CB -0.182 68.611 68.868 -0.125 0.000 0.874 35 T HN 0.493 nan 8.240 nan 0.000 0.494 36 H N 0.062 119.146 119.070 0.024 0.000 2.551 36 H HA 0.212 4.747 4.556 -0.035 0.000 0.266 36 H C 1.619 176.955 175.328 0.012 0.000 0.964 36 H CA 1.030 57.092 56.048 0.023 0.000 1.180 36 H CB 0.227 29.996 29.762 0.013 0.000 1.408 36 H HN 0.408 nan 8.280 nan 0.000 0.563 37 T N 0.163 114.759 114.554 0.070 0.000 3.001 37 T HA 0.273 4.602 4.350 -0.035 0.000 0.251 37 T C 0.946 175.658 174.700 0.019 0.000 1.040 37 T CA 0.006 62.129 62.100 0.039 0.000 0.985 37 T CB 0.155 69.033 68.868 0.017 0.000 1.011 37 T HN 0.294 nan 8.240 nan 0.000 0.509 38 A N 2.040 124.867 122.820 0.012 0.000 2.477 38 A HA 0.410 4.709 4.320 -0.035 0.000 0.246 38 A C 0.434 178.048 177.584 0.050 0.000 1.078 38 A CA -0.052 52.009 52.037 0.039 0.000 0.770 38 A CB 0.248 19.307 19.000 0.097 0.000 1.011 38 A HN 0.003 nan 8.150 nan 0.000 0.494 39 K N 2.434 122.864 120.400 0.049 0.000 2.262 39 K HA 0.144 4.443 4.320 -0.035 0.000 0.282 39 K C -1.056 175.560 176.600 0.025 0.000 1.066 39 K CA -0.350 55.958 56.287 0.035 0.000 0.901 39 K CB 0.414 32.923 32.500 0.015 0.000 1.089 39 K HN 0.651 nan 8.250 nan 0.000 0.476 40 Y N 3.572 123.814 120.300 -0.096 0.000 2.569 40 Y HA 0.006 4.535 4.550 -0.035 0.000 0.332 40 Y C -0.272 175.571 175.900 -0.094 0.000 1.120 40 Y CA -0.266 57.744 58.100 -0.150 0.000 1.416 40 Y CB 0.340 38.712 38.460 -0.146 0.000 1.210 40 Y HN 0.449 nan 8.280 nan 0.000 0.528 41 D N 9.413 129.443 120.400 -0.617 0.000 2.461 41 D HA 0.249 4.868 4.640 -0.035 0.000 0.240 41 D C -2.046 173.803 176.300 -0.751 0.000 1.094 41 D CA -2.280 51.387 54.000 -0.554 0.000 0.868 41 D CB 1.664 42.326 40.800 -0.230 0.000 1.062 41 D HN 0.393 nan 8.370 nan 0.000 0.530 42 P HA -0.100 nan 4.420 nan 0.000 0.230 42 P C 0.889 178.068 177.300 -0.202 0.000 1.158 42 P CA 0.520 63.316 63.100 -0.506 0.000 0.769 42 P CB 0.259 31.766 31.700 -0.322 0.000 0.807 43 S N -1.369 114.221 115.700 -0.183 0.000 2.575 43 S HA 0.090 4.539 4.470 -0.035 0.000 0.215 43 S C 0.884 175.453 174.600 -0.052 0.000 0.966 43 S CA -0.377 57.770 58.200 -0.088 0.000 0.911 43 S CB -0.944 62.213 63.200 -0.072 0.000 0.780 43 S HN 0.040 nan 8.310 nan 0.000 0.514 44 L N 2.642 123.827 121.223 -0.065 0.000 2.410 44 L HA 0.239 4.558 4.340 -0.035 0.000 0.273 44 L C 0.381 177.280 176.870 0.048 0.000 1.144 44 L CA -0.132 54.715 54.840 0.011 0.000 0.863 44 L CB 0.555 42.613 42.059 -0.002 0.000 1.140 44 L HN 0.192 nan 8.230 nan 0.000 0.463 45 K N 4.376 124.821 120.400 0.074 0.000 2.126 45 K HA 0.357 4.656 4.320 -0.035 0.000 0.257 45 K C -2.282 174.388 176.600 0.115 0.000 1.007 45 K CA -1.668 54.658 56.287 0.065 0.000 0.928 45 K CB 0.243 32.762 32.500 0.032 0.000 1.013 45 K HN 0.279 nan 8.250 nan 0.000 0.473 46 P HA 0.041 nan 4.420 nan 0.000 0.272 46 P C -0.515 176.812 177.300 0.044 0.000 1.223 46 P CA -0.146 63.012 63.100 0.096 0.000 0.784 46 P CB 0.494 32.218 31.700 0.039 0.000 0.923 47 L N 1.159 122.395 121.223 0.021 0.000 2.417 47 L HA 0.250 4.569 4.340 -0.035 0.000 0.268 47 L C 0.715 177.507 176.870 -0.130 0.000 1.158 47 L CA 0.282 55.043 54.840 -0.132 0.000 0.819 47 L CB 0.728 42.651 42.059 -0.227 0.000 1.112 47 L HN 0.353 nan 8.230 nan 0.000 0.458 48 S N 2.214 117.813 115.700 -0.169 0.000 2.669 48 S HA 0.472 4.921 4.470 -0.035 0.000 0.315 48 S C -0.780 173.681 174.600 -0.230 0.000 1.106 48 S CA -0.604 57.500 58.200 -0.160 0.000 1.107 48 S CB 0.877 64.007 63.200 -0.116 0.000 0.990 48 S HN 0.266 nan 8.310 nan 0.000 0.471 49 V N 5.040 124.781 119.914 -0.287 0.000 2.328 49 V HA 0.448 4.547 4.120 -0.035 0.000 0.278 49 V C -0.101 175.747 176.094 -0.410 0.000 1.021 49 V CA -0.563 61.446 62.300 -0.486 0.000 0.838 49 V CB 1.337 32.784 31.823 -0.627 0.000 0.999 49 V HN 0.853 nan 8.190 nan 0.000 0.447 50 S N 5.147 120.671 115.700 -0.294 0.000 2.475 50 S HA 0.439 4.888 4.470 -0.035 0.000 0.249 50 S C -0.210 174.452 174.600 0.105 0.000 1.298 50 S CA -0.383 57.759 58.200 -0.096 0.000 1.125 50 S CB 0.093 63.271 63.200 -0.037 0.000 1.054 50 S HN 0.654 nan 8.310 nan 0.000 0.484 51 Y N 1.636 121.914 120.300 -0.037 0.000 2.507 51 Y HA 0.115 4.646 4.550 -0.033 0.000 0.254 51 Y C 1.793 177.682 175.900 -0.019 0.000 1.171 51 Y CA -1.530 56.548 58.100 -0.037 0.000 1.238 51 Y CB -0.330 38.100 38.460 -0.049 0.000 1.148 51 Y HN 0.579 nan 8.280 nan 0.000 0.525 52 D N -0.583 119.892 120.400 0.125 0.000 2.218 52 D HA -0.172 4.447 4.640 -0.035 0.000 0.204 52 D C 0.663 177.002 176.300 0.064 0.000 0.976 52 D CA 1.023 55.066 54.000 0.071 0.000 0.853 52 D CB 0.072 40.893 40.800 0.036 0.000 0.939 52 D HN 0.251 nan 8.370 nan 0.000 0.481 53 Q N 0.456 120.299 119.800 0.072 0.000 2.201 53 Q HA 0.396 4.715 4.340 -0.035 0.000 0.236 53 Q C -0.024 176.025 176.000 0.082 0.000 0.857 53 Q CA -0.313 55.528 55.803 0.064 0.000 1.025 53 Q CB 0.945 29.713 28.738 0.051 0.000 1.124 53 Q HN 0.301 nan 8.270 nan 0.000 0.473 54 A N 0.865 123.742 122.820 0.095 0.000 2.462 54 A HA 0.355 4.654 4.320 -0.035 0.000 0.243 54 A C 0.061 177.776 177.584 0.219 0.000 1.076 54 A CA 0.411 52.530 52.037 0.136 0.000 0.773 54 A CB 0.354 19.396 19.000 0.070 0.000 1.010 54 A HN 0.121 nan 8.150 nan 0.000 0.493 55 T N 2.284 117.026 114.554 0.313 0.000 2.963 55 T HA 0.430 4.759 4.350 -0.035 0.000 0.328 55 T C 0.059 174.856 174.700 0.160 0.000 1.048 55 T CA -0.176 62.046 62.100 0.203 0.000 1.033 55 T CB 0.519 69.462 68.868 0.125 0.000 1.010 55 T HN 0.918 nan 8.240 nan 0.000 0.469 56 S N 3.050 118.720 115.700 -0.050 0.000 2.580 56 S HA 0.574 5.023 4.470 -0.035 0.000 0.274 56 S C 0.794 175.265 174.600 -0.214 0.000 1.329 56 S CA -0.794 57.105 58.200 -0.502 0.000 1.036 56 S CB 1.004 63.923 63.200 -0.468 0.000 0.919 56 S HN 0.564 nan 8.310 nan 0.000 0.515 57 L N 0.633 121.732 121.223 -0.206 0.000 2.588 57 L HA 0.464 4.783 4.340 -0.035 0.000 0.194 57 L C 1.186 178.037 176.870 -0.031 0.000 1.070 57 L CA -0.034 54.758 54.840 -0.081 0.000 0.852 57 L CB 0.078 42.104 42.059 -0.056 0.000 1.199 57 L HN 0.552 nan 8.230 nan 0.000 0.486 58 R N -0.329 120.142 120.500 -0.049 0.000 2.817 58 R HA 0.618 4.937 4.340 -0.035 0.000 0.268 58 R C -1.608 174.642 176.300 -0.084 0.000 1.027 58 R CA -0.717 55.371 56.100 -0.019 0.000 0.928 58 R CB 3.198 33.472 30.300 -0.042 0.000 1.228 58 R HN -0.062 nan 8.270 nan 0.000 0.469 59 I N 1.967 122.458 120.570 -0.132 0.000 2.545 59 I HA 0.497 4.646 4.170 -0.035 0.000 0.292 59 I C -1.771 174.258 176.117 -0.146 0.000 1.040 59 I CA -1.007 60.140 61.300 -0.254 0.000 1.068 59 I CB 1.820 39.468 38.000 -0.586 0.000 1.251 59 I HN 0.521 nan 8.210 nan 0.000 0.424 60 L N 7.611 128.789 121.223 -0.075 0.000 2.445 60 L HA 0.569 4.888 4.340 -0.035 0.000 0.262 60 L C -1.659 175.238 176.870 0.044 0.000 0.974 60 L CA -0.338 54.485 54.840 -0.028 0.000 0.822 60 L CB 1.907 43.953 42.059 -0.022 0.000 1.339 60 L HN 0.634 nan 8.230 nan 0.000 0.409 61 N N 2.395 121.113 118.700 0.031 0.000 2.426 61 N HA 0.232 4.951 4.740 -0.035 0.000 0.257 61 N C -0.369 175.171 175.510 0.050 0.000 1.002 61 N CA -0.299 52.798 53.050 0.078 0.000 0.942 61 N CB 0.946 39.455 38.487 0.036 0.000 1.112 61 N HN 0.818 nan 8.380 nan 0.000 0.499 62 N N 2.882 121.629 118.700 0.078 0.000 2.235 62 N HA 0.178 4.897 4.740 -0.035 0.000 0.209 62 N C 1.007 176.460 175.510 -0.095 0.000 1.122 62 N CA 0.252 53.328 53.050 0.042 0.000 0.845 62 N CB 0.163 38.725 38.487 0.126 0.000 1.004 62 N HN 0.669 nan 8.380 nan 0.000 0.499 63 G N -0.489 108.242 108.800 -0.115 0.000 2.175 63 G HA2 -0.304 3.634 3.960 -0.035 0.000 0.244 63 G HA3 -0.304 3.634 3.960 -0.035 0.000 0.244 63 G C 0.590 175.244 174.900 -0.409 0.000 0.982 63 G CA 0.612 45.541 45.100 -0.284 0.000 0.641 63 G HN 0.549 nan 8.290 nan 0.000 0.527 64 H N -1.276 117.839 119.070 0.074 0.000 2.348 64 H HA 0.265 4.832 4.556 0.018 0.000 0.233 64 H C 1.072 176.195 175.328 -0.343 0.000 0.889 64 H CA 1.115 57.158 56.048 -0.010 0.000 1.034 64 H CB 0.821 30.596 29.762 0.021 0.000 1.393 64 H HN 0.608 nan 8.280 nan 0.000 0.422 65 H N -0.490 118.748 119.070 0.279 0.000 2.947 65 H HA 0.253 4.790 4.556 -0.032 0.000 0.290 65 H C -1.041 174.428 175.328 0.235 0.000 1.430 65 H CA -0.790 55.364 56.048 0.176 0.000 1.189 65 H CB 1.645 31.410 29.762 0.006 0.000 1.875 65 H HN 0.049 nan 8.280 nan 0.000 0.568 66 F N 0.122 120.276 119.950 0.339 0.000 2.469 66 F HA 0.573 5.067 4.527 -0.056 0.000 0.332 66 F C -0.747 175.111 175.800 0.097 0.000 1.103 66 F CA -0.910 57.164 58.000 0.124 0.000 0.979 66 F CB 0.890 39.878 39.000 -0.020 0.000 1.137 66 F HN 0.157 nan 8.300 nan 0.000 0.463 67 N N 1.870 120.647 118.700 0.129 0.000 2.362 67 N HA 0.555 5.274 4.740 -0.035 0.000 0.298 67 N C -1.421 174.003 175.510 -0.142 0.000 1.048 67 N CA -0.708 52.327 53.050 -0.026 0.000 0.858 67 N CB 2.359 40.834 38.487 -0.020 0.000 1.218 67 N HN 0.551 nan 8.380 nan 0.000 0.488 68 V N 2.002 121.671 119.914 -0.408 0.000 2.347 68 V HA 0.287 4.386 4.120 -0.035 0.000 0.280 68 V C 0.017 175.880 176.094 -0.385 0.000 1.021 68 V CA -0.637 61.333 62.300 -0.550 0.000 0.847 68 V CB 0.828 32.006 31.823 -1.076 0.000 0.990 68 V HN 0.552 nan 8.190 nan 0.000 0.444 69 E N 4.249 124.282 120.200 -0.279 0.000 2.231 69 E HA 0.613 4.942 4.350 -0.035 0.000 0.277 69 E C -1.377 175.067 176.600 -0.260 0.000 0.999 69 E CA -0.410 55.906 56.400 -0.139 0.000 0.827 69 E CB 1.867 31.518 29.700 -0.083 0.000 1.101 69 E HN 0.474 nan 8.360 nan 0.000 0.393 70 F N 0.557 120.503 119.950 -0.008 0.000 2.556 70 F HA 0.158 4.665 4.527 -0.034 0.000 0.327 70 F C 0.257 176.079 175.800 0.038 0.000 1.059 70 F CA -1.136 56.878 58.000 0.024 0.000 0.953 70 F CB 1.296 40.304 39.000 0.013 0.000 1.227 70 F HN 0.331 nan 8.300 nan 0.000 0.478 71 D N 1.451 121.986 120.400 0.225 0.000 2.344 71 D HA 0.071 4.690 4.640 -0.035 0.000 0.253 71 D C -0.114 176.300 176.300 0.189 0.000 1.255 71 D CA -0.145 53.951 54.000 0.161 0.000 0.894 71 D CB 0.273 41.143 40.800 0.117 0.000 1.067 71 D HN 0.486 nan 8.370 nan 0.000 0.492 72 D N 1.339 121.865 120.400 0.210 0.000 2.615 72 D HA -0.028 4.591 4.640 -0.035 0.000 0.236 72 D C 0.726 177.186 176.300 0.266 0.000 1.233 72 D CA -0.270 53.881 54.000 0.251 0.000 0.829 72 D CB -0.288 40.761 40.800 0.415 0.000 1.024 72 D HN 0.202 nan 8.370 nan 0.000 0.490 73 S N -1.201 114.607 115.700 0.181 0.000 2.527 73 S HA 0.052 4.501 4.470 -0.035 0.000 0.222 73 S C 0.723 175.399 174.600 0.128 0.000 0.985 73 S CA 0.022 58.318 58.200 0.160 0.000 0.921 73 S CB 0.008 63.274 63.200 0.111 0.000 0.772 73 S HN 0.306 nan 8.310 nan 0.000 0.529 74 Q N -0.027 119.833 119.800 0.100 0.000 2.565 74 Q HA 0.344 4.663 4.340 -0.035 0.000 0.294 74 Q C -1.917 174.102 176.000 0.032 0.000 1.005 74 Q CA -0.947 54.892 55.803 0.060 0.000 0.771 74 Q CB 1.058 29.826 28.738 0.051 0.000 1.486 74 Q HN 0.018 nan 8.270 nan 0.000 0.422 75 D N 1.632 122.035 120.400 0.004 0.000 2.541 75 D HA 0.051 4.670 4.640 -0.035 0.000 0.231 75 D C 0.263 176.570 176.300 0.013 0.000 1.163 75 D CA 0.555 54.546 54.000 -0.015 0.000 1.077 75 D CB 0.328 41.111 40.800 -0.029 0.000 1.110 75 D HN 0.273 nan 8.370 nan 0.000 0.499 76 K N 0.321 120.739 120.400 0.029 0.000 2.168 76 K HA 0.224 4.523 4.320 -0.035 0.000 0.201 76 K C 0.565 177.201 176.600 0.060 0.000 1.049 76 K CA 0.361 56.677 56.287 0.049 0.000 0.974 76 K CB 0.632 33.173 32.500 0.069 0.000 0.792 76 K HN 0.164 nan 8.250 nan 0.000 0.463 77 A N 1.866 124.714 122.820 0.047 0.000 2.410 77 A HA 0.476 4.775 4.320 -0.035 0.000 0.289 77 A C -0.531 177.152 177.584 0.165 0.000 1.200 77 A CA -0.701 51.401 52.037 0.108 0.000 0.751 77 A CB 0.731 19.623 19.000 -0.181 0.000 1.161 77 A HN 0.022 nan 8.150 nan 0.000 0.459 78 V N 0.332 120.374 119.914 0.213 0.000 3.074 78 V HA 0.936 5.035 4.120 -0.035 0.000 0.314 78 V C -0.955 175.195 176.094 0.093 0.000 1.117 78 V CA -1.049 61.340 62.300 0.149 0.000 1.014 78 V CB 1.752 33.588 31.823 0.022 0.000 1.057 78 V HN 1.013 nan 8.190 nan 0.000 0.438 79 L N 2.435 123.658 121.223 0.001 0.000 2.386 79 L HA 0.921 5.240 4.340 -0.035 0.000 0.271 79 L C -0.455 176.328 176.870 -0.144 0.000 0.993 79 L CA -0.063 54.653 54.840 -0.207 0.000 0.819 79 L CB 1.608 43.333 42.059 -0.557 0.000 1.294 79 L HN 1.136 nan 8.230 nan 0.000 0.414 80 K N 2.876 123.174 120.400 -0.169 0.000 2.556 80 K HA 0.893 5.192 4.320 -0.035 0.000 0.289 80 K C -0.213 176.304 176.600 -0.139 0.000 1.040 80 K CA -0.556 55.665 56.287 -0.109 0.000 0.894 80 K CB 0.857 33.325 32.500 -0.054 0.000 1.547 80 K HN 1.139 nan 8.250 nan 0.000 0.417 81 G N -0.411 108.331 108.800 -0.096 0.000 2.584 81 G HA2 0.186 4.125 3.960 -0.035 0.000 0.229 81 G HA3 0.186 4.125 3.960 -0.035 0.000 0.229 81 G C 0.611 175.446 174.900 -0.108 0.000 1.320 81 G CA 0.500 45.551 45.100 -0.083 0.000 0.891 81 G HN 1.861 nan 8.290 nan 0.000 0.573 82 G N -0.406 108.354 108.800 -0.067 0.000 2.634 82 G HA2 -0.075 3.864 3.960 -0.035 0.000 0.309 82 G HA3 -0.075 3.864 3.960 -0.035 0.000 0.309 82 G C -0.286 174.620 174.900 0.011 0.000 1.265 82 G CA 1.862 46.939 45.100 -0.038 0.000 0.998 82 G HN 1.575 nan 8.290 nan 0.000 0.551 83 P HA 0.246 nan 4.420 nan 0.000 0.255 83 P C 0.686 177.959 177.300 -0.046 0.000 1.248 83 P CA 0.246 63.350 63.100 0.007 0.000 0.807 83 P CB 0.010 31.733 31.700 0.039 0.000 1.150 84 L N 0.413 121.574 121.223 -0.102 0.000 2.399 84 L HA 0.379 4.698 4.340 -0.035 0.000 0.266 84 L C 0.469 177.346 176.870 0.013 0.000 1.114 84 L CA -0.184 54.610 54.840 -0.076 0.000 0.804 84 L CB 0.489 42.432 42.059 -0.193 0.000 1.146 84 L HN -0.193 nan 8.230 nan 0.000 0.451 85 D N 1.579 122.030 120.400 0.085 0.000 2.505 85 D HA 0.541 5.160 4.640 -0.035 0.000 0.249 85 D C 0.094 176.447 176.300 0.087 0.000 1.082 85 D CA 0.150 54.184 54.000 0.057 0.000 0.839 85 D CB 2.282 43.105 40.800 0.038 0.000 1.317 85 D HN 0.763 nan 8.370 nan 0.000 0.497 86 G N 1.474 110.285 108.800 0.018 0.000 2.746 86 G HA2 -0.157 3.782 3.960 -0.035 0.000 0.685 86 G HA3 -0.157 3.782 3.960 -0.035 0.000 0.685 86 G C -0.478 174.419 174.900 -0.006 0.000 1.350 86 G CA -0.906 44.163 45.100 -0.051 0.000 0.837 86 G HN 0.420 nan 8.290 nan 0.000 0.564 87 T N 0.921 115.407 114.554 -0.113 0.000 2.837 87 T HA 0.609 4.938 4.350 -0.035 0.000 0.285 87 T C -0.814 173.771 174.700 -0.191 0.000 0.984 87 T CA 0.077 62.130 62.100 -0.077 0.000 1.049 87 T CB 1.172 69.973 68.868 -0.113 0.000 0.947 87 T HN 0.486 nan 8.240 nan 0.000 0.472 88 Y N 1.348 121.536 120.300 -0.187 0.000 2.341 88 Y HA 0.479 5.007 4.550 -0.036 0.000 0.338 88 Y C 0.650 176.443 175.900 -0.179 0.000 0.965 88 Y CA -1.059 56.919 58.100 -0.204 0.000 1.108 88 Y CB 1.357 39.731 38.460 -0.143 0.000 1.180 88 Y HN 0.406 nan 8.280 nan 0.000 0.458 89 R N 2.719 123.025 120.500 -0.325 0.000 2.297 89 R HA 0.376 4.695 4.340 -0.035 0.000 0.308 89 R C -0.967 175.230 176.300 -0.171 0.000 1.029 89 R CA -0.998 54.902 56.100 -0.332 0.000 0.929 89 R CB 0.704 30.549 30.300 -0.759 0.000 1.046 89 R HN 0.634 nan 8.270 nan 0.000 0.461 90 L N 5.530 126.678 121.223 -0.125 0.000 2.477 90 L HA 0.095 4.413 4.340 -0.035 0.000 0.272 90 L C 0.441 177.227 176.870 -0.141 0.000 1.157 90 L CA 0.869 55.453 54.840 -0.427 0.000 0.889 90 L CB 0.605 42.276 42.059 -0.647 0.000 1.158 90 L HN 0.824 nan 8.230 nan 0.000 0.473 91 I N 2.719 123.280 120.570 -0.015 0.000 3.718 91 I HA 0.174 4.323 4.170 -0.035 0.000 0.297 91 I C -0.222 175.994 176.117 0.165 0.000 1.220 91 I CA 0.092 61.493 61.300 0.168 0.000 1.381 91 I CB 0.278 38.439 38.000 0.268 0.000 1.238 91 I HN 0.908 nan 8.210 nan 0.000 0.448 92 Q N 0.434 120.301 119.800 0.112 0.000 2.702 92 Q HA 0.382 4.701 4.340 -0.035 0.000 0.289 92 Q C -1.333 174.779 176.000 0.187 0.000 0.923 92 Q CA -0.821 55.086 55.803 0.173 0.000 0.787 92 Q CB 1.365 30.140 28.738 0.063 0.000 1.476 92 Q HN 0.146 nan 8.270 nan 0.000 0.402 93 F N -1.053 118.977 119.950 0.135 0.000 2.601 93 F HA 0.905 5.416 4.527 -0.027 0.000 0.309 93 F C -1.050 174.701 175.800 -0.082 0.000 1.089 93 F CA -0.571 57.401 58.000 -0.047 0.000 0.940 93 F CB 1.881 40.825 39.000 -0.094 0.000 1.273 93 F HN 0.879 nan 8.300 nan 0.000 0.450 94 H N -0.172 118.931 119.070 0.055 0.000 2.942 94 H HA 0.670 5.209 4.556 -0.029 0.000 0.316 94 H C -2.193 172.947 175.328 -0.313 0.000 1.323 94 H CA -1.168 54.771 56.048 -0.182 0.000 1.144 94 H CB 1.922 31.592 29.762 -0.153 0.000 1.866 94 H HN 0.664 nan 8.280 nan 0.000 0.545 95 F N -0.368 119.565 119.950 -0.028 0.000 2.611 95 F HA 0.481 4.982 4.527 -0.043 0.000 0.324 95 F C 0.056 175.984 175.800 0.213 0.000 1.061 95 F CA -0.684 57.410 58.000 0.156 0.000 0.954 95 F CB 2.047 41.225 39.000 0.297 0.000 1.301 95 F HN 0.410 nan 8.300 nan 0.000 0.482 96 H N 0.293 119.761 119.070 0.663 0.000 2.667 96 H HA 0.327 4.866 4.556 -0.028 0.000 0.353 96 H C -1.553 174.154 175.328 0.631 0.000 1.072 96 H CA -0.911 55.433 56.048 0.492 0.000 1.214 96 H CB 2.047 32.023 29.762 0.356 0.000 1.600 96 H HN 0.819 nan 8.280 nan 0.000 0.527 97 W N 1.844 123.434 121.300 0.483 0.000 3.047 97 W HA 0.711 5.339 4.660 -0.054 0.000 0.341 97 W C -0.752 175.996 176.519 0.381 0.000 1.225 97 W CA -1.340 56.230 57.345 0.376 0.000 1.150 97 W CB 0.593 30.283 29.460 0.383 0.000 1.470 97 W HN 0.666 nan 8.180 nan 0.000 0.578 98 G N -0.252 108.825 108.800 0.462 0.000 2.601 98 G HA2 0.422 4.361 3.960 -0.035 0.000 0.317 98 G HA3 0.422 4.361 3.960 -0.035 0.000 0.317 98 G C 0.229 175.342 174.900 0.357 0.000 1.246 98 G CA -0.442 44.890 45.100 0.386 0.000 1.012 98 G HN 0.892 nan 8.290 nan 0.000 0.494 99 S N -1.399 114.470 115.700 0.282 0.000 2.527 99 S HA 0.273 4.722 4.470 -0.035 0.000 0.222 99 S C 0.668 175.372 174.600 0.173 0.000 0.985 99 S CA 0.130 58.461 58.200 0.217 0.000 0.921 99 S CB -0.290 63.014 63.200 0.173 0.000 0.772 99 S HN 0.309 nan 8.310 nan 0.000 0.529 100 L N 0.441 121.763 121.223 0.164 0.000 2.376 100 L HA 0.478 4.797 4.340 -0.035 0.000 0.258 100 L C -0.103 176.824 176.870 0.094 0.000 1.013 100 L CA -0.908 53.998 54.840 0.110 0.000 0.822 100 L CB 1.578 43.692 42.059 0.090 0.000 1.388 100 L HN -0.192 nan 8.230 nan 0.000 0.413 101 D N 1.042 121.477 120.400 0.058 0.000 2.263 101 D HA -0.077 4.542 4.640 -0.035 0.000 0.208 101 D C 1.681 177.988 176.300 0.012 0.000 0.971 101 D CA 1.240 55.263 54.000 0.039 0.000 0.867 101 D CB 0.094 40.906 40.800 0.019 0.000 0.929 101 D HN 0.783 nan 8.370 nan 0.000 0.492 102 G N -0.169 108.631 108.800 0.000 0.000 3.026 102 G HA2 0.014 3.953 3.960 -0.035 0.000 0.208 102 G HA3 0.014 3.953 3.960 -0.035 0.000 0.208 102 G C 0.364 175.218 174.900 -0.077 0.000 1.169 102 G CA -0.066 45.008 45.100 -0.043 0.000 0.788 102 G HN 0.355 nan 8.290 nan 0.000 0.533 103 Q N -3.296 116.465 119.800 -0.065 0.000 2.575 103 Q HA 0.597 4.916 4.340 -0.035 0.000 0.290 103 Q C 0.049 175.929 176.000 -0.200 0.000 0.963 103 Q CA -0.499 55.179 55.803 -0.208 0.000 0.783 103 Q CB 1.479 30.139 28.738 -0.129 0.000 1.467 103 Q HN 0.361 nan 8.270 nan 0.000 0.402 104 G N 0.598 109.062 108.800 -0.560 0.000 3.382 104 G HA2 -0.143 3.796 3.960 -0.035 0.000 0.214 104 G HA3 -0.143 3.796 3.960 -0.035 0.000 0.214 104 G C 0.047 174.843 174.900 -0.174 0.000 1.025 104 G CA 0.116 45.055 45.100 -0.269 0.000 0.869 104 G HN 1.129 nan 8.290 nan 0.000 0.458 105 S N 0.444 116.075 115.700 -0.116 0.000 2.614 105 S HA 0.621 5.070 4.470 -0.035 0.000 0.265 105 S C 0.820 175.419 174.600 -0.003 0.000 1.303 105 S CA 0.540 58.817 58.200 0.129 0.000 1.000 105 S CB 2.065 65.511 63.200 0.411 0.000 0.935 105 S HN 0.360 nan 8.310 nan 0.000 0.551 106 E N 0.497 120.780 120.200 0.139 0.000 2.110 106 E HA 0.047 4.375 4.350 -0.035 0.000 0.193 106 E C -0.127 176.460 176.600 -0.021 0.000 0.950 106 E CA 0.437 56.873 56.400 0.060 0.000 0.840 106 E CB -0.196 29.489 29.700 -0.025 0.000 0.809 106 E HN 0.763 nan 8.360 nan 0.000 0.465 107 H N 0.827 119.992 119.070 0.158 0.000 2.615 107 H HA 0.152 4.687 4.556 -0.035 0.000 0.363 107 H C 0.015 175.488 175.328 0.243 0.000 1.148 107 H CA 0.428 56.571 56.048 0.158 0.000 1.401 107 H CB 0.973 30.855 29.762 0.199 0.000 1.461 107 H HN 0.022 nan 8.280 nan 0.000 0.588 108 T N -0.852 113.807 114.554 0.176 0.000 2.916 108 T HA 0.593 4.922 4.350 -0.035 0.000 0.292 108 T C -0.806 173.860 174.700 -0.056 0.000 1.055 108 T CA -1.027 61.083 62.100 0.017 0.000 1.009 108 T CB 1.289 70.122 68.868 -0.058 0.000 1.118 108 T HN 0.267 nan 8.240 nan 0.000 0.497 109 V N 2.405 122.236 119.914 -0.138 0.000 2.350 109 V HA 0.352 4.451 4.120 -0.035 0.000 0.285 109 V C -0.408 175.605 176.094 -0.135 0.000 1.014 109 V CA -0.542 61.650 62.300 -0.180 0.000 0.831 109 V CB 0.707 32.458 31.823 -0.121 0.000 1.000 109 V HN 1.111 nan 8.190 nan 0.000 0.433 110 D N 4.702 125.023 120.400 -0.132 0.000 2.751 110 D HA -0.179 4.440 4.640 -0.035 0.000 0.233 110 D C 1.059 177.314 176.300 -0.075 0.000 1.149 110 D CA 1.008 54.963 54.000 -0.075 0.000 0.682 110 D CB -0.465 40.317 40.800 -0.029 0.000 1.068 110 D HN 0.836 nan 8.370 nan 0.000 0.429 111 K N -2.775 117.571 120.400 -0.090 0.000 3.553 111 K HA -0.251 4.048 4.320 -0.035 0.000 0.303 111 K C 0.565 177.094 176.600 -0.119 0.000 1.327 111 K CA 1.265 57.500 56.287 -0.087 0.000 0.983 111 K CB -1.293 31.169 32.500 -0.064 0.000 1.275 111 K HN 0.558 nan 8.250 nan 0.000 0.453 112 K N 2.472 122.777 120.400 -0.157 0.000 2.339 112 K HA 0.145 4.444 4.320 -0.035 0.000 0.286 112 K C -0.443 175.976 176.600 -0.303 0.000 1.050 112 K CA 0.085 56.224 56.287 -0.247 0.000 0.956 112 K CB 0.526 32.838 32.500 -0.313 0.000 0.990 112 K HN -0.017 nan 8.250 nan 0.000 0.475 113 K N 3.359 123.574 120.400 -0.308 0.000 2.156 113 K HA 0.205 4.504 4.320 -0.035 0.000 0.271 113 K C -0.947 175.449 176.600 -0.340 0.000 0.995 113 K CA -0.601 55.526 56.287 -0.266 0.000 0.890 113 K CB 0.922 33.262 32.500 -0.266 0.000 1.073 113 K HN 0.383 nan 8.250 nan 0.000 0.454 114 Y N -0.082 120.131 120.300 -0.146 0.000 2.458 114 Y HA 0.225 4.753 4.550 -0.036 0.000 0.322 114 Y C 1.366 177.265 175.900 -0.002 0.000 1.259 114 Y CA -0.244 57.824 58.100 -0.054 0.000 1.302 114 Y CB 1.179 39.658 38.460 0.032 0.000 1.314 114 Y HN 0.730 nan 8.280 nan 0.000 0.509 115 A N 0.812 123.761 122.820 0.214 0.000 1.972 115 A HA 0.320 4.619 4.320 -0.035 0.000 0.219 115 A C 0.819 178.546 177.584 0.237 0.000 1.169 115 A CA 1.764 53.896 52.037 0.159 0.000 0.635 115 A CB -0.567 18.504 19.000 0.119 0.000 0.810 115 A HN 0.755 nan 8.150 nan 0.000 0.446 116 A N -1.858 121.152 122.820 0.317 0.000 2.557 116 A HA 0.680 4.979 4.320 -0.035 0.000 0.292 116 A C -1.021 176.819 177.584 0.427 0.000 1.139 116 A CA -0.126 52.160 52.037 0.415 0.000 0.665 116 A CB 0.765 20.036 19.000 0.452 0.000 1.285 116 A HN 0.241 nan 8.150 nan 0.000 0.433 117 E N -0.044 120.421 120.200 0.443 0.000 2.307 117 E HA 0.472 4.801 4.350 -0.035 0.000 0.280 117 E C -2.079 174.612 176.600 0.152 0.000 0.900 117 E CA -0.613 55.944 56.400 0.262 0.000 0.790 117 E CB 1.629 31.441 29.700 0.187 0.000 1.261 117 E HN 0.755 nan 8.360 nan 0.000 0.405 118 L N 4.821 126.078 121.223 0.056 0.000 2.292 118 L HA 0.411 4.730 4.340 -0.035 0.000 0.284 118 L C -1.394 175.400 176.870 -0.126 0.000 1.065 118 L CA 0.030 54.730 54.840 -0.233 0.000 0.806 118 L CB 0.793 42.706 42.059 -0.244 0.000 1.175 118 L HN 0.628 nan 8.230 nan 0.000 0.431 119 H N 5.663 124.558 119.070 -0.292 0.000 2.708 119 H HA 0.439 4.974 4.556 -0.036 0.000 0.320 119 H C -1.017 174.166 175.328 -0.242 0.000 0.991 119 H CA -0.841 55.071 56.048 -0.228 0.000 1.243 119 H CB 1.323 30.911 29.762 -0.290 0.000 1.446 119 H HN 0.497 nan 8.280 nan 0.000 0.502 120 L N 4.812 126.057 121.223 0.036 0.000 2.264 120 L HA 0.244 4.563 4.340 -0.035 0.000 0.287 120 L C -0.412 176.480 176.870 0.036 0.000 1.039 120 L CA -0.652 54.216 54.840 0.047 0.000 0.829 120 L CB 0.982 43.115 42.059 0.124 0.000 1.211 120 L HN 0.363 nan 8.230 nan 0.000 0.427 121 V N 2.703 122.601 119.914 -0.028 0.000 2.432 121 V HA 0.328 4.427 4.120 -0.035 0.000 0.275 121 V C -0.377 175.667 176.094 -0.083 0.000 1.043 121 V CA -0.571 61.755 62.300 0.043 0.000 0.925 121 V CB 0.802 32.720 31.823 0.158 0.000 0.985 121 V HN 0.608 nan 8.190 nan 0.000 0.466 122 H N 3.276 122.429 119.070 0.137 0.000 2.690 122 H HA 0.644 5.180 4.556 -0.033 0.000 0.368 122 H C -0.736 174.810 175.328 0.363 0.000 1.150 122 H CA -0.693 55.460 56.048 0.176 0.000 1.174 122 H CB 1.606 31.422 29.762 0.092 0.000 1.684 122 H HN 0.790 nan 8.280 nan 0.000 0.538 123 W N 1.110 122.644 121.300 0.389 0.000 2.736 123 W HA 0.426 5.065 4.660 -0.036 0.000 0.335 123 W C -0.687 175.842 176.519 0.017 0.000 1.059 123 W CA -0.931 56.573 57.345 0.264 0.000 1.226 123 W CB 0.927 30.531 29.460 0.240 0.000 1.416 123 W HN 0.455 nan 8.180 nan 0.000 0.505 124 N N 3.289 121.925 118.700 -0.107 0.000 2.427 124 N HA -0.014 4.705 4.740 -0.035 0.000 0.269 124 N C 0.712 176.060 175.510 -0.270 0.000 1.235 124 N CA 0.599 53.223 53.050 -0.710 0.000 0.934 124 N CB 0.770 38.933 38.487 -0.539 0.000 1.121 124 N HN 0.536 nan 8.380 nan 0.000 0.480 128 Y N 1.089 121.444 120.300 0.091 0.000 2.466 128 Y HA 0.356 4.885 4.550 -0.035 0.000 0.272 128 Y C 1.682 177.643 175.900 0.102 0.000 1.169 128 Y CA 0.643 58.794 58.100 0.084 0.000 1.285 128 Y CB 0.922 39.410 38.460 0.046 0.000 1.078 128 Y HN 0.448 nan 8.280 nan 0.000 0.523 129 G N 0.693 109.679 108.800 0.310 0.000 2.990 129 G HA2 -0.361 3.578 3.960 -0.035 0.000 0.225 129 G HA3 -0.361 3.578 3.960 -0.035 0.000 0.225 129 G C -0.028 174.911 174.900 0.065 0.000 1.304 129 G CA 0.708 45.940 45.100 0.220 0.000 0.816 129 G HN 0.518 nan 8.290 nan 0.000 0.528 130 D N -1.870 118.361 120.400 -0.282 0.000 2.596 130 D HA 0.590 5.209 4.640 -0.035 0.000 0.262 130 D C 0.602 176.294 176.300 -1.014 0.000 1.210 130 D CA -0.312 53.190 54.000 -0.831 0.000 0.873 130 D CB 0.076 40.660 40.800 -0.360 0.000 1.408 130 D HN 0.264 nan 8.370 nan 0.000 0.441 131 F N 0.812 119.966 119.950 -1.326 0.000 2.134 131 F HA 0.072 4.581 4.527 -0.030 0.000 0.299 131 F C 2.175 177.757 175.800 -0.363 0.000 1.097 131 F CA 2.363 59.853 58.000 -0.851 0.000 1.264 131 F CB -0.381 38.224 39.000 -0.658 0.000 1.001 131 F HN 0.517 nan 8.300 nan 0.000 0.479 132 G N 0.342 109.027 108.800 -0.191 0.000 2.450 132 G HA2 -0.234 3.705 3.960 -0.035 0.000 0.220 132 G HA3 -0.234 3.705 3.960 -0.035 0.000 0.220 132 G C 1.735 176.501 174.900 -0.225 0.000 1.130 132 G CA 0.728 45.733 45.100 -0.159 0.000 0.760 132 G HN 0.201 nan 8.290 nan 0.000 0.557 133 K N 0.778 121.047 120.400 -0.218 0.000 2.116 133 K HA 0.211 4.510 4.320 -0.035 0.000 0.203 133 K C 2.875 179.306 176.600 -0.282 0.000 1.052 133 K CA 0.928 57.105 56.287 -0.184 0.000 0.952 133 K CB -0.736 31.718 32.500 -0.076 0.000 0.729 133 K HN 0.232 nan 8.250 nan 0.000 0.446 134 A N 1.718 124.386 122.820 -0.253 0.000 1.917 134 A HA -0.145 4.154 4.320 -0.035 0.000 0.219 134 A C 2.095 179.466 177.584 -0.355 0.000 1.182 134 A CA 2.056 53.960 52.037 -0.222 0.000 0.633 134 A CB -0.893 18.100 19.000 -0.012 0.000 0.819 134 A HN 0.167 nan 8.150 nan 0.000 0.448 135 V N -2.776 116.870 119.914 -0.447 0.000 3.590 135 V HA -0.005 4.094 4.120 -0.035 0.000 0.272 135 V C 1.144 177.089 176.094 -0.249 0.000 1.233 135 V CA 1.516 63.599 62.300 -0.361 0.000 1.182 135 V CB -0.988 30.591 31.823 -0.406 0.000 0.901 135 V HN 0.614 nan 8.190 nan 0.000 0.485 136 Q N -0.424 119.210 119.800 -0.278 0.000 2.217 136 Q HA 0.272 4.591 4.340 -0.035 0.000 0.217 136 Q C 0.002 175.852 176.000 -0.251 0.000 0.844 136 Q CA -0.034 55.635 55.803 -0.224 0.000 0.957 136 Q CB 0.657 29.268 28.738 -0.211 0.000 1.127 136 Q HN 0.647 nan 8.270 nan 0.000 0.503 137 Q N -0.204 119.398 119.800 -0.331 0.000 2.345 137 Q HA 0.248 4.567 4.340 -0.035 0.000 0.268 137 Q C -2.111 173.808 176.000 -0.134 0.000 1.054 137 Q CA -2.162 53.458 55.803 -0.305 0.000 0.835 137 Q CB 1.376 29.712 28.738 -0.669 0.000 1.339 137 Q HN -0.124 nan 8.270 nan 0.000 0.447 138 P HA -0.127 nan 4.420 nan 0.000 0.222 138 P C 0.140 177.464 177.300 0.040 0.000 1.147 138 P CA 1.314 64.415 63.100 0.001 0.000 0.790 138 P CB 0.340 32.053 31.700 0.020 0.000 0.780 139 D N -2.400 118.052 120.400 0.087 0.000 2.696 139 D HA 0.144 4.763 4.640 -0.035 0.000 0.269 139 D C 1.457 177.927 176.300 0.285 0.000 1.319 139 D CA -0.355 53.749 54.000 0.174 0.000 0.826 139 D CB -0.878 40.042 40.800 0.199 0.000 1.086 139 D HN 0.014 nan 8.370 nan 0.000 0.481 140 G N 0.230 109.129 108.800 0.166 0.000 2.464 140 G HA2 0.152 4.091 3.960 -0.035 0.000 0.217 140 G HA3 0.152 4.091 3.960 -0.035 0.000 0.217 140 G C 0.633 175.705 174.900 0.287 0.000 1.138 140 G CA 0.301 45.518 45.100 0.195 0.000 0.793 140 G HN 0.282 nan 8.290 nan 0.000 0.539 141 L N -0.376 120.986 121.223 0.233 0.000 2.323 141 L HA 0.768 5.087 4.340 -0.035 0.000 0.265 141 L C -0.613 176.294 176.870 0.060 0.000 1.012 141 L CA -1.180 53.801 54.840 0.235 0.000 0.820 141 L CB 2.494 44.591 42.059 0.062 0.000 1.334 141 L HN -0.002 nan 8.230 nan 0.000 0.427 142 A N 1.747 124.531 122.820 -0.060 0.000 2.375 142 A HA 0.748 5.047 4.320 -0.035 0.000 0.295 142 A C -1.186 176.210 177.584 -0.313 0.000 1.066 142 A CA -0.434 51.347 52.037 -0.426 0.000 0.722 142 A CB 1.542 19.988 19.000 -0.924 0.000 1.206 142 A HN 0.334 nan 8.150 nan 0.000 0.435 143 V N 3.175 122.750 119.914 -0.566 0.000 2.448 143 V HA 0.430 4.529 4.120 -0.035 0.000 0.295 143 V C -0.571 175.287 176.094 -0.392 0.000 1.025 143 V CA -0.599 61.365 62.300 -0.560 0.000 0.859 143 V CB 1.487 32.589 31.823 -1.201 0.000 0.988 143 V HN 0.810 nan 8.190 nan 0.000 0.431 144 L N 4.903 126.049 121.223 -0.129 0.000 2.257 144 L HA 0.792 5.111 4.340 -0.035 0.000 0.290 144 L C 0.543 177.456 176.870 0.073 0.000 1.044 144 L CA 0.298 55.109 54.840 -0.048 0.000 0.810 144 L CB 0.804 42.857 42.059 -0.010 0.000 1.193 144 L HN 0.727 nan 8.230 nan 0.000 0.425 145 G N 6.332 115.209 108.800 0.128 0.000 2.372 145 G HA2 0.636 4.575 3.960 -0.035 0.000 0.323 145 G HA3 0.636 4.575 3.960 -0.035 0.000 0.323 145 G C -0.940 173.909 174.900 -0.085 0.000 1.152 145 G CA -0.398 44.802 45.100 0.167 0.000 0.906 145 G HN 0.584 nan 8.290 nan 0.000 0.460 146 I N 1.966 122.469 120.570 -0.113 0.000 2.478 146 I HA 0.287 4.436 4.170 -0.035 0.000 0.287 146 I C -0.742 175.278 176.117 -0.161 0.000 1.042 146 I CA -0.641 60.569 61.300 -0.150 0.000 1.067 146 I CB 1.872 39.852 38.000 -0.033 0.000 1.233 146 I HN 0.257 nan 8.210 nan 0.000 0.431 147 F N 6.154 126.078 119.950 -0.043 0.000 2.459 147 F HA 0.351 4.857 4.527 -0.035 0.000 0.346 147 F C -0.011 175.740 175.800 -0.081 0.000 1.128 147 F CA -0.196 57.696 58.000 -0.180 0.000 1.268 147 F CB 0.498 39.026 39.000 -0.787 0.000 1.161 147 F HN 0.166 nan 8.300 nan 0.000 0.583 148 L N 2.980 124.354 121.223 0.250 0.000 2.356 148 L HA 0.440 4.758 4.340 -0.035 0.000 0.277 148 L C -0.450 176.577 176.870 0.262 0.000 0.996 148 L CA -0.697 54.274 54.840 0.218 0.000 0.822 148 L CB 1.861 44.053 42.059 0.223 0.000 1.256 148 L HN 0.593 nan 8.230 nan 0.000 0.413 149 K N 1.801 122.334 120.400 0.221 0.000 2.281 149 K HA 0.825 5.124 4.320 -0.035 0.000 0.242 149 K C -1.104 175.562 176.600 0.109 0.000 0.971 149 K CA -0.955 55.469 56.287 0.228 0.000 0.834 149 K CB 2.010 34.668 32.500 0.263 0.000 1.181 149 K HN 0.148 nan 8.250 nan 0.000 0.435 150 V N 1.650 121.606 119.914 0.070 0.000 2.432 150 V HA 0.477 4.576 4.120 -0.035 0.000 0.271 150 V C 0.469 176.577 176.094 0.023 0.000 1.046 150 V CA 0.625 62.939 62.300 0.024 0.000 0.945 150 V CB 0.364 32.191 31.823 0.006 0.000 0.992 150 V HN 1.094 nan 8.190 nan 0.000 0.471 151 G N 3.727 112.535 108.800 0.014 0.000 3.218 151 G HA2 0.253 4.192 3.960 -0.035 0.000 0.143 151 G HA3 0.253 4.192 3.960 -0.035 0.000 0.143 151 G C -0.276 174.628 174.900 0.007 0.000 1.220 151 G CA -0.056 45.052 45.100 0.014 0.000 1.382 151 G HN 0.558 nan 8.290 nan 0.000 0.682 152 S N 0.609 116.316 115.700 0.012 0.000 2.617 152 S HA 0.644 5.093 4.470 -0.035 0.000 0.269 152 S C 0.560 175.165 174.600 0.008 0.000 1.292 152 S CA 0.181 58.387 58.200 0.009 0.000 1.010 152 S CB 1.407 64.615 63.200 0.014 0.000 0.944 152 S HN 1.187 nan 8.310 nan 0.000 0.536 153 A N 1.395 124.219 122.820 0.006 0.000 2.407 153 A HA 0.432 4.731 4.320 -0.035 0.000 0.248 153 A C 0.141 177.740 177.584 0.025 0.000 1.082 153 A CA -0.202 51.840 52.037 0.008 0.000 0.785 153 A CB -0.006 18.999 19.000 0.008 0.000 1.020 153 A HN 0.547 nan 8.150 nan 0.000 0.489 154 K N 2.906 123.328 120.400 0.037 0.000 2.292 154 K HA 0.443 4.742 4.320 -0.035 0.000 0.270 154 K C -2.290 174.358 176.600 0.080 0.000 1.062 154 K CA -2.266 54.059 56.287 0.063 0.000 0.916 154 K CB 0.999 33.551 32.500 0.086 0.000 1.166 154 K HN 0.282 nan 8.250 nan 0.000 0.458 155 P HA -0.120 nan 4.420 nan 0.000 0.216 155 P C 0.787 178.155 177.300 0.114 0.000 1.150 155 P CA 1.176 64.321 63.100 0.076 0.000 0.843 155 P CB 0.287 32.019 31.700 0.053 0.000 0.787 156 G N -1.172 107.702 108.800 0.123 0.000 2.776 156 G HA2 -0.131 3.808 3.960 -0.035 0.000 0.209 156 G HA3 -0.131 3.808 3.960 -0.035 0.000 0.209 156 G C 1.195 176.300 174.900 0.342 0.000 1.145 156 G CA 0.094 45.296 45.100 0.170 0.000 0.791 156 G HN 0.228 nan 8.290 nan 0.000 0.530 157 L N -0.661 120.739 121.223 0.295 0.000 2.515 157 L HA 0.342 4.661 4.340 -0.035 0.000 0.223 157 L C 2.446 179.487 176.870 0.285 0.000 1.079 157 L CA 0.804 55.854 54.840 0.349 0.000 0.857 157 L CB 0.148 42.355 42.059 0.248 0.000 1.050 157 L HN 0.142 nan 8.230 nan 0.000 0.476 158 Q N 0.535 120.463 119.800 0.212 0.000 2.152 158 Q HA -0.288 4.031 4.340 -0.035 0.000 0.206 158 Q C 2.220 178.331 176.000 0.185 0.000 0.985 158 Q CA 2.100 57.997 55.803 0.156 0.000 0.863 158 Q CB -0.221 28.584 28.738 0.112 0.000 0.904 158 Q HN 0.505 nan 8.270 nan 0.000 0.422 159 K N -1.138 119.432 120.400 0.283 0.000 2.097 159 K HA -0.113 4.186 4.320 -0.035 0.000 0.206 159 K C 1.730 178.535 176.600 0.341 0.000 1.049 159 K CA 1.356 57.840 56.287 0.328 0.000 0.933 159 K CB 0.035 32.804 32.500 0.449 0.000 0.717 159 K HN 0.135 nan 8.250 nan 0.000 0.442 160 V N 0.289 120.370 119.914 0.279 0.000 2.379 160 V HA -0.191 3.908 4.120 -0.035 0.000 0.245 160 V C 2.231 178.255 176.094 -0.115 0.000 1.044 160 V CA 1.286 63.587 62.300 0.001 0.000 1.036 160 V CB -0.043 31.824 31.823 0.073 0.000 0.664 160 V HN 0.140 nan 8.190 nan 0.000 0.453 161 V N 0.386 120.312 119.914 0.020 0.000 2.332 161 V HA -0.281 3.818 4.120 -0.035 0.000 0.248 161 V C 2.298 178.357 176.094 -0.058 0.000 1.055 161 V CA 2.280 64.573 62.300 -0.011 0.000 1.038 161 V CB -0.657 31.195 31.823 0.048 0.000 0.651 161 V HN 0.581 nan 8.190 nan 0.000 0.450 162 D N -0.604 119.794 120.400 -0.004 0.000 2.144 162 D HA -0.124 4.495 4.640 -0.035 0.000 0.199 162 D C 2.007 178.280 176.300 -0.045 0.000 0.984 162 D CA 1.244 55.241 54.000 -0.005 0.000 0.834 162 D CB -0.179 40.648 40.800 0.045 0.000 0.955 162 D HN 0.366 nan 8.370 nan 0.000 0.465 163 V N 0.868 120.735 119.914 -0.077 0.000 3.041 163 V HA -0.063 4.036 4.120 -0.035 0.000 0.260 163 V C 2.213 178.163 176.094 -0.241 0.000 1.105 163 V CA 0.447 62.668 62.300 -0.132 0.000 1.125 163 V CB -0.264 31.470 31.823 -0.148 0.000 0.730 163 V HN 0.163 nan 8.190 nan 0.000 0.479 164 L N -0.378 120.656 121.223 -0.315 0.000 2.129 164 L HA -0.215 4.104 4.340 -0.035 0.000 0.212 164 L C 2.347 179.080 176.870 -0.229 0.000 1.087 164 L CA 1.831 56.447 54.840 -0.373 0.000 0.757 164 L CB -0.812 40.994 42.059 -0.422 0.000 0.896 164 L HN 0.383 nan 8.230 nan 0.000 0.434 165 D N 0.101 120.409 120.400 -0.154 0.000 2.116 165 D HA -0.177 4.442 4.640 -0.035 0.000 0.193 165 D C 2.258 178.501 176.300 -0.096 0.000 0.998 165 D CA 2.053 55.991 54.000 -0.102 0.000 0.836 165 D CB -0.016 40.742 40.800 -0.070 0.000 0.951 165 D HN 0.415 nan 8.370 nan 0.000 0.449 166 S N 0.384 116.024 115.700 -0.100 0.000 2.555 166 S HA -0.077 4.372 4.470 -0.035 0.000 0.230 166 S C 1.655 176.199 174.600 -0.093 0.000 0.978 166 S CA 0.192 58.343 58.200 -0.083 0.000 0.934 166 S CB -0.513 62.646 63.200 -0.068 0.000 0.766 166 S HN 0.476 nan 8.310 nan 0.000 0.533 167 I N -2.514 117.979 120.570 -0.128 0.000 3.326 167 I HA 0.489 4.638 4.170 -0.035 0.000 0.336 167 I C 1.095 177.151 176.117 -0.103 0.000 1.543 167 I CA -0.754 60.475 61.300 -0.118 0.000 1.013 167 I CB 0.404 38.309 38.000 -0.158 0.000 1.468 167 I HN -0.058 nan 8.210 nan 0.000 0.515 168 K N 1.756 122.105 120.400 -0.086 0.000 2.103 168 K HA -0.082 4.217 4.320 -0.035 0.000 0.207 168 K C 0.787 177.364 176.600 -0.038 0.000 1.048 168 K CA 1.919 58.167 56.287 -0.065 0.000 0.930 168 K CB 0.051 32.519 32.500 -0.053 0.000 0.716 168 K HN 0.711 nan 8.250 nan 0.000 0.444 169 T N -1.772 112.763 114.554 -0.032 0.000 2.949 169 T HA 0.225 4.554 4.350 -0.035 0.000 0.287 169 T C -0.597 174.094 174.700 -0.015 0.000 1.034 169 T CA -1.106 60.984 62.100 -0.018 0.000 1.018 169 T CB 1.742 70.599 68.868 -0.018 0.000 1.135 169 T HN 0.073 nan 8.240 nan 0.000 0.532 170 K N 0.145 120.537 120.400 -0.013 0.000 2.453 170 K HA 0.338 4.637 4.320 -0.035 0.000 0.280 170 K C 1.295 177.879 176.600 -0.027 0.000 1.045 170 K CA 1.065 57.337 56.287 -0.025 0.000 1.059 170 K CB -0.713 31.759 32.500 -0.047 0.000 0.901 170 K HN 1.095 nan 8.250 nan 0.000 0.475 171 G N 3.411 112.198 108.800 -0.022 0.000 2.232 171 G HA2 -0.233 3.706 3.960 -0.035 0.000 0.226 171 G HA3 -0.233 3.706 3.960 -0.035 0.000 0.226 171 G C -0.294 174.594 174.900 -0.020 0.000 0.996 171 G CA -0.151 44.938 45.100 -0.019 0.000 0.626 171 G HN 0.596 nan 8.290 nan 0.000 0.509 172 K N 1.249 121.634 120.400 -0.025 0.000 2.237 172 K HA 0.572 4.871 4.320 -0.035 0.000 0.270 172 K C 0.288 176.864 176.600 -0.041 0.000 1.015 172 K CA 0.580 56.847 56.287 -0.033 0.000 0.949 172 K CB 1.247 33.722 32.500 -0.041 0.000 0.976 172 K HN 0.558 nan 8.250 nan 0.000 0.472 173 S N -0.366 115.308 115.700 -0.044 0.000 2.618 173 S HA 0.820 5.269 4.470 -0.035 0.000 0.277 173 S C -1.373 173.195 174.600 -0.053 0.000 1.138 173 S CA -1.108 57.060 58.200 -0.053 0.000 0.844 173 S CB 2.104 65.281 63.200 -0.039 0.000 1.127 173 S HN 0.679 nan 8.310 nan 0.000 0.474 174 A N 0.907 123.691 122.820 -0.059 0.000 2.549 174 A HA 0.705 5.004 4.320 -0.035 0.000 0.297 174 A C -1.353 176.236 177.584 0.009 0.000 1.061 174 A CA -0.816 51.203 52.037 -0.031 0.000 0.690 174 A CB 0.933 19.905 19.000 -0.046 0.000 1.287 174 A HN 0.773 nan 8.150 nan 0.000 0.402 175 D N 0.339 120.758 120.400 0.032 0.000 2.443 175 D HA 0.335 4.954 4.640 -0.035 0.000 0.239 175 D C -1.106 175.288 176.300 0.156 0.000 1.136 175 D CA 1.262 55.295 54.000 0.055 0.000 0.879 175 D CB 0.654 41.471 40.800 0.029 0.000 1.195 175 D HN 0.336 nan 8.370 nan 0.000 0.443 176 F N 1.612 121.512 119.950 -0.083 0.000 3.065 176 F HA 0.091 4.605 4.527 -0.023 0.000 0.383 176 F C -0.324 175.434 175.800 -0.069 0.000 1.259 176 F CA -0.555 57.394 58.000 -0.085 0.000 1.217 176 F CB 0.396 39.307 39.000 -0.147 0.000 2.042 176 F HN 0.095 nan 8.300 nan 0.000 0.641 177 T N -0.980 113.470 114.554 -0.174 0.000 2.934 177 T HA 0.374 4.703 4.350 -0.035 0.000 0.283 177 T C 0.404 174.988 174.700 -0.194 0.000 1.005 177 T CA -0.301 61.708 62.100 -0.152 0.000 1.041 177 T CB 1.348 70.173 68.868 -0.072 0.000 1.042 177 T HN 0.507 nan 8.240 nan 0.000 0.505 178 N N -1.256 117.383 118.700 -0.102 0.000 2.741 178 N HA -0.182 4.537 4.740 -0.035 0.000 0.250 178 N C -1.014 174.459 175.510 -0.062 0.000 1.115 178 N CA 0.413 53.425 53.050 -0.064 0.000 0.724 178 N CB -1.682 36.768 38.487 -0.062 0.000 1.090 178 N HN 0.653 nan 8.380 nan 0.000 0.558 179 F N 1.542 121.367 119.950 -0.209 0.000 2.404 179 F HA 0.349 4.860 4.527 -0.027 0.000 0.345 179 F C 0.182 176.054 175.800 0.119 0.000 1.110 179 F CA -0.952 56.977 58.000 -0.118 0.000 1.130 179 F CB 0.805 39.692 39.000 -0.188 0.000 1.129 179 F HN -0.057 nan 8.300 nan 0.000 0.500 180 D N 8.546 128.550 120.400 -0.659 0.000 2.412 180 D HA 0.254 4.873 4.640 -0.035 0.000 0.224 180 D C -1.728 174.251 176.300 -0.535 0.000 1.093 180 D CA -2.343 51.430 54.000 -0.378 0.000 0.850 180 D CB 1.684 42.332 40.800 -0.253 0.000 1.046 180 D HN 0.317 nan 8.370 nan 0.000 0.507 181 P HA -0.067 nan 4.420 nan 0.000 0.230 181 P C 0.993 178.333 177.300 0.066 0.000 1.158 181 P CA 0.360 63.494 63.100 0.056 0.000 0.769 181 P CB 0.453 32.148 31.700 -0.008 0.000 0.807 182 R N -0.168 120.373 120.500 0.068 0.000 2.189 182 R HA 0.008 4.327 4.340 -0.035 0.000 0.223 182 R C 2.427 178.739 176.300 0.020 0.000 1.092 182 R CA 1.174 57.323 56.100 0.082 0.000 0.989 182 R CB -0.909 29.424 30.300 0.056 0.000 0.876 182 R HN 0.232 nan 8.270 nan 0.000 0.457 183 G N 0.235 109.017 108.800 -0.031 0.000 2.776 183 G HA2 -0.085 3.854 3.960 -0.035 0.000 0.209 183 G HA3 -0.085 3.854 3.960 -0.035 0.000 0.209 183 G C 1.107 176.046 174.900 0.065 0.000 1.145 183 G CA 0.124 45.223 45.100 -0.002 0.000 0.791 183 G HN 0.179 nan 8.290 nan 0.000 0.530 184 L N -0.223 121.046 121.223 0.076 0.000 2.693 184 L HA 0.386 4.705 4.340 -0.035 0.000 0.235 184 L C 0.538 177.443 176.870 0.058 0.000 1.127 184 L CA -0.202 54.696 54.840 0.097 0.000 0.914 184 L CB 0.150 42.249 42.059 0.065 0.000 1.193 184 L HN 0.047 nan 8.230 nan 0.000 0.502 185 L N 2.156 123.403 121.223 0.041 0.000 2.371 185 L HA 0.306 4.625 4.340 -0.035 0.000 0.272 185 L C -1.746 175.130 176.870 0.009 0.000 1.124 185 L CA -1.700 53.150 54.840 0.016 0.000 0.816 185 L CB 0.565 42.622 42.059 -0.004 0.000 1.129 185 L HN -0.131 nan 8.230 nan 0.000 0.448 186 P HA 0.128 nan 4.420 nan 0.000 0.277 186 P C -0.073 177.214 177.300 -0.022 0.000 1.271 186 P CA -0.432 62.665 63.100 -0.005 0.000 0.795 186 P CB 0.966 32.660 31.700 -0.010 0.000 1.101 187 E N -0.651 119.533 120.200 -0.026 0.000 2.072 187 E HA -0.055 4.274 4.350 -0.035 0.000 0.191 187 E C 0.887 177.457 176.600 -0.050 0.000 0.985 187 E CA 0.960 57.340 56.400 -0.034 0.000 0.801 187 E CB -0.118 29.562 29.700 -0.033 0.000 0.750 187 E HN 0.328 nan 8.360 nan 0.000 0.452 188 S N -0.102 115.558 115.700 -0.065 0.000 2.578 188 S HA 0.270 4.719 4.470 -0.035 0.000 0.283 188 S C 0.322 174.873 174.600 -0.081 0.000 1.195 188 S CA -0.607 57.541 58.200 -0.088 0.000 1.050 188 S CB 0.696 63.815 63.200 -0.136 0.000 1.012 188 S HN 0.145 nan 8.310 nan 0.000 0.511 189 L N 2.802 123.987 121.223 -0.063 0.000 2.872 189 L HA 0.327 4.646 4.340 -0.035 0.000 0.245 189 L C -0.281 176.627 176.870 0.064 0.000 1.211 189 L CA -0.281 54.550 54.840 -0.016 0.000 1.013 189 L CB -0.008 42.040 42.059 -0.018 0.000 1.326 189 L HN 0.537 nan 8.230 nan 0.000 0.525 190 D N 1.117 121.470 120.400 -0.078 0.000 2.414 190 D HA 0.282 4.901 4.640 -0.035 0.000 0.242 190 D C -0.394 175.854 176.300 -0.086 0.000 1.129 190 D CA 0.624 54.530 54.000 -0.156 0.000 0.885 190 D CB 0.871 41.323 40.800 -0.581 0.000 1.198 190 D HN 0.110 nan 8.370 nan 0.000 0.437 191 Y N -1.582 118.692 120.300 -0.044 0.000 2.689 191 Y HA 0.654 5.183 4.550 -0.035 0.000 0.333 191 Y C -1.375 174.542 175.900 0.027 0.000 1.190 191 Y CA -1.446 56.630 58.100 -0.040 0.000 1.063 191 Y CB 1.178 39.651 38.460 0.022 0.000 1.294 191 Y HN 0.238 nan 8.280 nan 0.000 0.466 192 W N 0.464 122.010 121.300 0.410 0.000 2.761 192 W HA 0.629 5.267 4.660 -0.036 0.000 0.340 192 W C -0.902 175.855 176.519 0.397 0.000 1.072 192 W CA -0.761 56.754 57.345 0.283 0.000 1.215 192 W CB 2.368 31.973 29.460 0.241 0.000 1.420 192 W HN 0.702 nan 8.180 nan 0.000 0.519 193 T N 2.377 117.278 114.554 0.578 0.000 2.933 193 T HA 0.661 4.990 4.350 -0.035 0.000 0.305 193 T C -1.723 173.229 174.700 0.421 0.000 1.092 193 T CA -0.212 62.154 62.100 0.442 0.000 1.008 193 T CB 1.369 70.461 68.868 0.374 0.000 1.102 193 T HN 0.339 nan 8.240 nan 0.000 0.469 194 Y N 1.907 122.340 120.300 0.222 0.000 2.641 194 Y HA 0.769 5.297 4.550 -0.036 0.000 0.333 194 Y C -3.281 172.744 175.900 0.209 0.000 1.174 194 Y CA -2.426 55.780 58.100 0.177 0.000 1.057 194 Y CB 0.650 39.197 38.460 0.144 0.000 1.322 194 Y HN 0.404 nan 8.280 nan 0.000 0.457 195 P HA 0.527 nan 4.420 nan 0.000 0.286 195 P C -0.502 176.882 177.300 0.141 0.000 1.269 195 P CA 0.346 63.481 63.100 0.058 0.000 0.787 195 P CB 2.024 33.791 31.700 0.112 0.000 0.920 196 G N 1.603 110.480 108.800 0.128 0.000 3.003 196 G HA2 0.655 4.593 3.960 -0.035 0.000 0.243 196 G HA3 0.655 4.593 3.960 -0.035 0.000 0.243 196 G C -0.952 174.123 174.900 0.292 0.000 1.176 196 G CA -0.324 44.968 45.100 0.321 0.000 0.812 196 G HN 0.669 nan 8.290 nan 0.000 0.584 197 S N -1.579 114.370 115.700 0.416 0.000 2.720 197 S HA 0.718 5.167 4.470 -0.035 0.000 0.287 197 S C -0.687 174.139 174.600 0.377 0.000 1.168 197 S CA -0.765 57.604 58.200 0.282 0.000 0.832 197 S CB 0.973 64.284 63.200 0.185 0.000 1.166 197 S HN 0.609 nan 8.310 nan 0.000 0.493 198 L N 1.413 122.756 121.223 0.200 0.000 2.452 198 L HA 0.308 4.627 4.340 -0.035 0.000 0.267 198 L C 1.653 178.651 176.870 0.213 0.000 1.188 198 L CA 0.065 55.026 54.840 0.202 0.000 0.821 198 L CB 0.862 42.963 42.059 0.070 0.000 1.102 198 L HN 1.096 nan 8.230 nan 0.000 0.470 199 T N -3.636 111.084 114.554 0.275 0.000 3.122 199 T HA 0.092 4.421 4.350 -0.035 0.000 0.250 199 T C 0.447 175.255 174.700 0.181 0.000 1.067 199 T CA 0.008 62.257 62.100 0.249 0.000 0.966 199 T CB -0.327 68.704 68.868 0.272 0.000 1.002 199 T HN 0.707 nan 8.240 nan 0.000 0.542 200 T N -0.883 113.625 114.554 -0.078 0.000 2.907 200 T HA 0.633 4.962 4.350 -0.035 0.000 0.292 200 T C -3.368 170.751 174.700 -0.969 0.000 1.043 200 T CA -2.453 59.286 62.100 -0.602 0.000 1.003 200 T CB 1.769 70.448 68.868 -0.314 0.000 1.084 200 T HN -0.244 nan 8.240 nan 0.000 0.483 201 P HA 0.103 nan 4.420 nan 0.000 0.266 201 P C -1.558 175.135 177.300 -1.012 0.000 1.186 201 P CA -0.965 61.066 63.100 -1.782 0.000 0.767 201 P CB 0.094 30.042 31.700 -2.920 0.000 0.820 202 P HA 0.030 nan 4.420 nan 0.000 0.252 202 P C 0.142 177.216 177.300 -0.377 0.000 1.265 202 P CA 0.325 63.071 63.100 -0.590 0.000 0.775 202 P CB -0.186 31.402 31.700 -0.186 0.000 1.128 203 L N -2.541 118.460 121.223 -0.371 0.000 3.781 203 L HA -0.211 4.108 4.340 -0.035 0.000 0.426 203 L C 0.330 177.176 176.870 -0.040 0.000 1.197 203 L CA 0.097 54.843 54.840 -0.155 0.000 0.907 203 L CB -2.303 39.687 42.059 -0.115 0.000 1.812 203 L HN 0.094 nan 8.230 nan 0.000 0.956 204 L N 0.634 121.830 121.223 -0.046 0.000 2.490 204 L HA 0.045 4.364 4.340 -0.035 0.000 0.274 204 L C 1.222 178.101 176.870 0.015 0.000 1.201 204 L CA 0.347 55.176 54.840 -0.018 0.000 0.869 204 L CB 0.180 42.211 42.059 -0.048 0.000 1.123 204 L HN 0.161 nan 8.230 nan 0.000 0.484 205 E N 2.575 122.789 120.200 0.023 0.000 1.892 205 E HA 0.074 4.403 4.350 -0.035 0.000 0.271 205 E C 0.012 176.623 176.600 0.018 0.000 1.146 205 E CA -0.147 56.280 56.400 0.045 0.000 1.096 205 E CB 0.376 30.109 29.700 0.056 0.000 1.155 205 E HN 0.632 nan 8.360 nan 0.000 0.458 206 C N 2.126 121.428 119.300 0.002 0.000 3.626 206 C HA 0.245 4.684 4.460 -0.035 0.000 0.276 206 C C -0.050 174.924 174.990 -0.028 0.000 1.694 206 C CA -0.186 58.819 59.018 -0.023 0.000 1.785 206 C CB -0.392 27.307 27.740 -0.069 0.000 3.152 206 C HN 0.268 nan 8.230 nan 0.000 0.571 207 V N 2.028 121.915 119.914 -0.045 0.000 2.483 207 V HA 0.438 4.537 4.120 -0.035 0.000 0.295 207 V C 0.307 176.278 176.094 -0.206 0.000 1.035 207 V CA 0.122 62.314 62.300 -0.181 0.000 0.896 207 V CB 1.676 33.283 31.823 -0.360 0.000 0.986 207 V HN 0.387 nan 8.190 nan 0.000 0.447 208 T N 4.381 118.763 114.554 -0.286 0.000 2.781 208 T HA 0.321 4.650 4.350 -0.035 0.000 0.305 208 T C -0.576 173.893 174.700 -0.386 0.000 1.001 208 T CA -0.088 61.861 62.100 -0.252 0.000 0.950 208 T CB 0.092 68.821 68.868 -0.231 0.000 0.955 208 T HN 0.570 nan 8.240 nan 0.000 0.471 209 W N 3.601 124.673 121.300 -0.379 0.000 2.272 209 W HA 0.557 5.193 4.660 -0.039 0.000 0.318 209 W C 0.058 176.439 176.519 -0.231 0.000 1.255 209 W CA -0.698 56.429 57.345 -0.362 0.000 1.200 209 W CB 0.549 29.654 29.460 -0.592 0.000 1.170 209 W HN 0.451 nan 8.180 nan 0.000 0.549 210 I N 4.555 125.162 120.570 0.061 0.000 2.466 210 I HA 0.172 4.321 4.170 -0.035 0.000 0.279 210 I C -0.848 175.346 176.117 0.129 0.000 1.033 210 I CA -0.797 60.514 61.300 0.019 0.000 1.123 210 I CB 0.841 38.672 38.000 -0.282 0.000 1.237 210 I HN -0.082 nan 8.210 nan 0.000 0.460 211 V N 6.897 126.972 119.914 0.267 0.000 2.350 211 V HA 0.355 4.454 4.120 -0.035 0.000 0.276 211 V C 0.409 176.689 176.094 0.309 0.000 1.028 211 V CA -0.606 61.824 62.300 0.216 0.000 0.860 211 V CB 1.451 33.383 31.823 0.181 0.000 0.990 211 V HN 0.484 nan 8.190 nan 0.000 0.453 212 L N 4.527 125.827 121.223 0.127 0.000 2.416 212 L HA 0.244 4.563 4.340 -0.035 0.000 0.272 212 L C 1.695 178.637 176.870 0.121 0.000 1.161 212 L CA -0.015 54.875 54.840 0.085 0.000 0.845 212 L CB 0.480 42.544 42.059 0.008 0.000 1.119 212 L HN 0.725 nan 8.230 nan 0.000 0.464 213 K N 2.691 123.006 120.400 -0.142 0.000 2.057 213 K HA -0.096 4.203 4.320 -0.035 0.000 0.206 213 K C 0.726 177.318 176.600 -0.014 0.000 1.050 213 K CA 0.962 57.091 56.287 -0.264 0.000 0.935 213 K CB 0.222 32.192 32.500 -0.883 0.000 0.715 213 K HN 0.643 nan 8.250 nan 0.000 0.439 214 E N 2.566 122.721 120.200 -0.076 0.000 2.152 214 E HA 0.154 4.483 4.350 -0.035 0.000 0.285 214 E C -2.356 174.264 176.600 0.033 0.000 1.043 214 E CA -2.542 53.843 56.400 -0.026 0.000 0.839 214 E CB 0.985 30.642 29.700 -0.073 0.000 1.069 214 E HN 0.171 nan 8.360 nan 0.000 0.399 215 P HA 0.206 nan 4.420 nan 0.000 0.278 215 P C -0.228 177.108 177.300 0.059 0.000 1.258 215 P CA -0.425 62.705 63.100 0.049 0.000 0.811 215 P CB 0.980 32.660 31.700 -0.032 0.000 1.063 216 I N -2.099 118.516 120.570 0.074 0.000 2.577 216 I HA 0.525 4.674 4.170 -0.035 0.000 0.305 216 I C -0.271 175.900 176.117 0.089 0.000 0.986 216 I CA -0.707 60.639 61.300 0.076 0.000 1.189 216 I CB 1.548 39.599 38.000 0.084 0.000 1.355 216 I HN 0.080 nan 8.210 nan 0.000 0.476 217 S N 3.835 119.578 115.700 0.071 0.000 2.525 217 S HA 0.708 5.157 4.470 -0.035 0.000 0.290 217 S C -0.194 174.432 174.600 0.043 0.000 1.152 217 S CA -0.696 57.541 58.200 0.061 0.000 1.072 217 S CB 1.744 64.973 63.200 0.048 0.000 1.027 217 S HN 0.672 nan 8.310 nan 0.000 0.500 218 V N -0.124 119.801 119.914 0.018 0.000 3.040 218 V HA 0.861 4.960 4.120 -0.035 0.000 0.312 218 V C 0.103 176.171 176.094 -0.043 0.000 1.115 218 V CA -1.167 61.118 62.300 -0.025 0.000 0.998 218 V CB 1.496 33.264 31.823 -0.091 0.000 1.042 218 V HN 0.888 nan 8.190 nan 0.000 0.433 219 S N 1.004 116.671 115.700 -0.055 0.000 2.624 219 S HA 0.290 4.739 4.470 -0.035 0.000 0.263 219 S C 1.348 175.900 174.600 -0.081 0.000 1.287 219 S CA 0.428 58.598 58.200 -0.050 0.000 0.990 219 S CB 1.245 64.423 63.200 -0.037 0.000 0.950 219 S HN 1.331 nan 8.310 nan 0.000 0.561 220 S N 0.470 116.135 115.700 -0.058 0.000 2.382 220 S HA -0.139 4.310 4.470 -0.035 0.000 0.228 220 S C 1.598 176.149 174.600 -0.082 0.000 1.027 220 S CA 1.661 59.823 58.200 -0.062 0.000 0.991 220 S CB -0.829 62.350 63.200 -0.034 0.000 0.823 220 S HN 0.785 nan 8.310 nan 0.000 0.469 221 E N 1.068 121.227 120.200 -0.069 0.000 2.110 221 E HA -0.108 4.221 4.350 -0.035 0.000 0.193 221 E C 2.353 178.889 176.600 -0.107 0.000 0.988 221 E CA 1.210 57.569 56.400 -0.068 0.000 0.804 221 E CB -0.199 29.474 29.700 -0.044 0.000 0.745 221 E HN 0.619 nan 8.360 nan 0.000 0.458 222 Q N -0.085 119.630 119.800 -0.141 0.000 2.046 222 Q HA -0.108 4.211 4.340 -0.035 0.000 0.200 222 Q C 2.253 177.993 176.000 -0.432 0.000 0.975 222 Q CA 1.489 57.162 55.803 -0.217 0.000 0.836 222 Q CB -0.037 28.583 28.738 -0.198 0.000 0.896 222 Q HN 0.187 nan 8.270 nan 0.000 0.428 223 V N 1.189 120.826 119.914 -0.462 0.000 2.515 223 V HA -0.229 3.870 4.120 -0.035 0.000 0.250 223 V C 2.184 178.073 176.094 -0.342 0.000 1.058 223 V CA 1.281 63.215 62.300 -0.611 0.000 1.064 223 V CB -0.492 31.118 31.823 -0.355 0.000 0.675 223 V HN 0.349 nan 8.190 nan 0.000 0.461 224 L N -0.344 120.770 121.223 -0.180 0.000 2.079 224 L HA -0.210 4.109 4.340 -0.035 0.000 0.210 224 L C 2.618 179.453 176.870 -0.058 0.000 1.081 224 L CA 1.655 56.447 54.840 -0.079 0.000 0.752 224 L CB -0.512 41.516 42.059 -0.051 0.000 0.896 224 L HN 0.325 nan 8.230 nan 0.000 0.433 225 K N -0.848 119.505 120.400 -0.079 0.000 2.148 225 K HA -0.139 4.160 4.320 -0.035 0.000 0.204 225 K C 2.038 178.645 176.600 0.011 0.000 1.050 225 K CA 1.053 57.321 56.287 -0.031 0.000 0.942 225 K CB -0.132 32.349 32.500 -0.031 0.000 0.724 225 K HN 0.117 nan 8.250 nan 0.000 0.446 226 F N 1.608 121.327 119.950 -0.386 0.000 2.134 226 F HA -0.086 4.428 4.527 -0.022 0.000 0.299 226 F C 2.053 177.670 175.800 -0.304 0.000 1.097 226 F CA 1.081 58.681 58.000 -0.668 0.000 1.264 226 F CB -0.539 37.622 39.000 -1.399 0.000 1.001 226 F HN -0.065 nan 8.300 nan 0.000 0.479 227 R N 0.232 120.790 120.500 0.096 0.000 2.328 227 R HA -0.083 4.236 4.340 -0.035 0.000 0.207 227 R C 1.513 177.898 176.300 0.141 0.000 1.056 227 R CA 0.629 56.885 56.100 0.259 0.000 1.016 227 R CB -0.255 30.167 30.300 0.202 0.000 0.872 227 R HN 0.292 nan 8.270 nan 0.000 0.471 228 K N 0.287 120.727 120.400 0.066 0.000 2.404 228 K HA 0.126 4.425 4.320 -0.035 0.000 0.194 228 K C 0.365 176.971 176.600 0.010 0.000 1.023 228 K CA 0.048 56.350 56.287 0.025 0.000 1.094 228 K CB 0.308 32.806 32.500 -0.004 0.000 0.841 228 K HN 0.072 nan 8.250 nan 0.000 0.523 229 L N 1.262 122.506 121.223 0.035 0.000 2.472 229 L HA 0.063 4.382 4.340 -0.035 0.000 0.260 229 L C 0.092 176.947 176.870 -0.026 0.000 1.209 229 L CA -0.056 54.794 54.840 0.015 0.000 0.817 229 L CB 0.433 42.551 42.059 0.097 0.000 1.106 229 L HN 0.136 nan 8.230 nan 0.000 0.479 230 N N -0.280 118.399 118.700 -0.035 0.000 2.314 230 N HA 0.254 4.973 4.740 -0.035 0.000 0.304 230 N C -0.037 175.466 175.510 -0.010 0.000 1.073 230 N CA -0.720 52.304 53.050 -0.042 0.000 0.822 230 N CB 1.695 40.180 38.487 -0.003 0.000 1.280 230 N HN 0.370 nan 8.380 nan 0.000 0.489 231 F N 0.833 120.773 119.950 -0.016 0.000 2.234 231 F HA -0.036 4.447 4.527 -0.074 0.000 0.296 231 F C 1.660 177.399 175.800 -0.102 0.000 1.089 231 F CA 0.434 58.389 58.000 -0.075 0.000 1.343 231 F CB -0.287 38.676 39.000 -0.062 0.000 1.040 231 F HN 0.509 nan 8.300 nan 0.000 0.498 232 N N 0.611 119.394 118.700 0.139 0.000 2.424 232 N HA 0.173 4.892 4.740 -0.035 0.000 0.257 232 N C 0.429 175.942 175.510 0.005 0.000 1.250 232 N CA 0.286 53.359 53.050 0.038 0.000 0.946 232 N CB 0.690 39.195 38.487 0.031 0.000 1.175 232 N HN 0.100 nan 8.380 nan 0.000 0.477 233 G N -0.709 108.080 108.800 -0.018 0.000 2.504 233 G HA2 0.258 4.197 3.960 -0.035 0.000 0.288 233 G HA3 0.258 4.197 3.960 -0.035 0.000 0.288 233 G C -0.250 174.639 174.900 -0.018 0.000 1.182 233 G CA -0.660 44.426 45.100 -0.022 0.000 0.894 233 G HN 0.784 nan 8.290 nan 0.000 0.521 234 E N -0.782 119.407 120.200 -0.018 0.000 2.392 234 E HA 0.415 4.744 4.350 -0.035 0.000 0.264 234 E C 0.943 177.533 176.600 -0.017 0.000 1.024 234 E CA 0.004 56.394 56.400 -0.016 0.000 0.903 234 E CB 0.697 30.387 29.700 -0.017 0.000 0.963 234 E HN 1.290 nan 8.360 nan 0.000 0.432 235 G N 2.253 111.044 108.800 -0.015 0.000 2.175 235 G HA2 -0.262 3.677 3.960 -0.035 0.000 0.244 235 G HA3 -0.262 3.677 3.960 -0.035 0.000 0.244 235 G C -0.210 174.679 174.900 -0.018 0.000 0.982 235 G CA 0.251 45.341 45.100 -0.016 0.000 0.641 235 G HN 0.604 nan 8.290 nan 0.000 0.527 236 E N 0.269 120.459 120.200 -0.017 0.000 2.263 236 E HA 0.509 4.838 4.350 -0.035 0.000 0.264 236 E C -2.652 173.942 176.600 -0.010 0.000 0.923 236 E CA -2.291 54.097 56.400 -0.019 0.000 0.802 236 E CB 1.559 31.244 29.700 -0.026 0.000 1.228 236 E HN 0.046 nan 8.360 nan 0.000 0.417 237 P HA -0.070 nan 4.420 nan 0.000 0.265 237 P C -0.781 176.527 177.300 0.014 0.000 1.193 237 P CA 0.289 63.390 63.100 0.002 0.000 0.765 237 P CB 0.369 32.068 31.700 -0.000 0.000 0.823 238 E N 2.729 122.940 120.200 0.018 0.000 2.366 238 E HA 0.002 4.331 4.350 -0.035 0.000 0.266 238 E C -0.685 175.944 176.600 0.048 0.000 1.015 238 E CA 0.113 56.529 56.400 0.027 0.000 0.906 238 E CB 0.232 29.944 29.700 0.019 0.000 0.979 238 E HN 0.343 nan 8.360 nan 0.000 0.443 239 E N 4.521 124.764 120.200 0.072 0.000 2.373 239 E HA 0.224 4.553 4.350 -0.035 0.000 0.251 239 E C -0.854 175.805 176.600 0.098 0.000 0.923 239 E CA -0.364 56.112 56.400 0.128 0.000 0.798 239 E CB 1.178 30.996 29.700 0.196 0.000 1.303 239 E HN 0.490 nan 8.360 nan 0.000 0.412 240 L N 2.946 124.193 121.223 0.039 0.000 2.499 240 L HA 0.150 4.469 4.340 -0.035 0.000 0.273 240 L C 0.629 177.291 176.870 -0.346 0.000 1.195 240 L CA 0.234 55.035 54.840 -0.065 0.000 0.882 240 L CB 0.268 42.329 42.059 0.003 0.000 1.133 240 L HN 0.544 nan 8.230 nan 0.000 0.483 241 M N 6.192 125.456 119.600 -0.560 0.000 2.618 241 M HA 0.301 4.760 4.480 -0.035 0.000 0.322 241 M C -0.748 175.232 176.300 -0.533 0.000 1.471 241 M CA -0.250 54.317 55.300 -1.222 0.000 1.450 241 M CB -0.183 32.013 32.600 -0.672 0.000 1.444 241 M HN 0.475 nan 8.290 nan 0.000 0.471 242 V N 0.837 120.456 119.914 -0.493 0.000 3.159 242 V HA 0.560 4.659 4.120 -0.035 0.000 0.308 242 V C -0.330 175.685 176.094 -0.133 0.000 1.190 242 V CA -0.993 61.199 62.300 -0.180 0.000 1.037 242 V CB 1.909 33.778 31.823 0.076 0.000 1.060 242 V HN 0.718 nan 8.190 nan 0.000 0.437 243 D N 2.110 122.489 120.400 -0.035 0.000 2.689 243 D HA -0.156 4.463 4.640 -0.035 0.000 0.237 243 D C 0.197 176.263 176.300 -0.390 0.000 1.148 243 D CA 1.435 55.446 54.000 0.018 0.000 0.656 243 D CB -0.960 39.859 40.800 0.031 0.000 1.050 243 D HN 1.055 nan 8.370 nan 0.000 0.426 244 N N 0.376 118.792 118.700 -0.473 0.000 2.994 244 N HA 0.107 4.826 4.740 -0.035 0.000 0.306 244 N C -0.106 175.171 175.510 -0.389 0.000 1.348 244 N CA -0.599 51.780 53.050 -1.119 0.000 1.109 244 N CB -0.384 37.573 38.487 -0.883 0.000 1.415 244 N HN 0.432 nan 8.380 nan 0.000 0.529 245 W N -0.658 120.538 121.300 -0.173 0.000 2.864 245 W HA 0.558 5.196 4.660 -0.036 0.000 0.343 245 W C -0.587 176.119 176.519 0.312 0.000 1.109 245 W CA -1.051 56.420 57.345 0.211 0.000 1.192 245 W CB 0.852 30.400 29.460 0.146 0.000 1.426 245 W HN -0.121 nan 8.180 nan 0.000 0.529 246 R N 2.687 123.506 120.500 0.532 0.000 2.407 246 R HA 0.472 4.791 4.340 -0.035 0.000 0.303 246 R C -2.332 174.169 176.300 0.334 0.000 0.981 246 R CA -1.514 54.768 56.100 0.302 0.000 0.905 246 R CB 1.494 31.982 30.300 0.312 0.000 1.099 246 R HN 0.097 nan 8.270 nan 0.000 0.459 247 P HA 0.050 nan 4.420 nan 0.000 0.272 247 P C -1.106 176.256 177.300 0.104 0.000 1.240 247 P CA -0.200 63.044 63.100 0.241 0.000 0.791 247 P CB 0.657 32.416 31.700 0.098 0.000 0.978 248 A N 2.048 124.909 122.820 0.068 0.000 2.498 248 A HA 0.153 4.452 4.320 -0.035 0.000 0.239 248 A C 0.171 177.741 177.584 -0.024 0.000 1.068 248 A CA 0.206 52.233 52.037 -0.018 0.000 0.766 248 A CB -0.368 18.611 19.000 -0.034 0.000 1.003 248 A HN 0.408 nan 8.150 nan 0.000 0.497 249 Q N 0.888 120.661 119.800 -0.044 0.000 2.248 249 Q HA 0.469 4.788 4.340 -0.035 0.000 0.263 249 Q C -2.515 173.461 176.000 -0.039 0.000 1.007 249 Q CA -2.070 53.717 55.803 -0.028 0.000 0.877 249 Q CB 0.439 29.176 28.738 -0.002 0.000 1.315 249 Q HN 0.478 nan 8.270 nan 0.000 0.454 250 P HA -0.019 nan 4.420 nan 0.000 0.265 250 P C 0.487 177.769 177.300 -0.031 0.000 1.193 250 P CA -0.100 62.982 63.100 -0.031 0.000 0.765 250 P CB 0.524 32.212 31.700 -0.020 0.000 0.823 251 L N 3.572 124.766 121.223 -0.049 0.000 2.156 251 L HA -0.069 4.250 4.340 -0.035 0.000 0.208 251 L C 1.105 177.968 176.870 -0.011 0.000 1.095 251 L CA 1.526 56.334 54.840 -0.054 0.000 0.770 251 L CB -0.745 41.263 42.059 -0.086 0.000 0.914 251 L HN 0.426 nan 8.230 nan 0.000 0.439 252 K N -1.073 119.323 120.400 -0.007 0.000 1.844 252 K HA -0.382 3.917 4.320 -0.035 0.000 0.160 252 K C 0.415 177.023 176.600 0.013 0.000 1.448 252 K CA 1.753 58.044 56.287 0.007 0.000 0.446 252 K CB -1.263 31.249 32.500 0.020 0.000 0.635 252 K HN 0.302 nan 8.250 nan 0.000 0.848 253 N N 1.903 120.619 118.700 0.026 0.000 3.250 253 N HA 0.107 4.826 4.740 -0.035 0.000 0.307 253 N C -1.150 174.387 175.510 0.045 0.000 1.355 253 N CA 0.021 53.089 53.050 0.030 0.000 1.192 253 N CB 0.196 38.700 38.487 0.029 0.000 1.478 253 N HN 0.183 nan 8.380 nan 0.000 0.543 254 R N 0.154 120.681 120.500 0.045 0.000 2.795 254 R HA 0.368 4.687 4.340 -0.035 0.000 0.275 254 R C -1.056 175.275 176.300 0.051 0.000 0.981 254 R CA -0.838 55.304 56.100 0.071 0.000 0.917 254 R CB 1.995 32.364 30.300 0.114 0.000 1.202 254 R HN 0.259 nan 8.270 nan 0.000 0.469 255 Q N 2.022 121.869 119.800 0.077 0.000 2.353 255 Q HA 0.458 4.777 4.340 -0.035 0.000 0.268 255 Q C -1.202 174.861 176.000 0.104 0.000 1.045 255 Q CA -0.615 55.225 55.803 0.062 0.000 0.811 255 Q CB 1.717 30.487 28.738 0.054 0.000 1.305 255 Q HN 0.528 nan 8.270 nan 0.000 0.447 256 I N 3.694 124.308 120.570 0.073 0.000 2.331 256 I HA 0.321 4.470 4.170 -0.035 0.000 0.292 256 I C -0.297 175.909 176.117 0.147 0.000 0.998 256 I CA -0.468 60.909 61.300 0.129 0.000 1.267 256 I CB 1.171 39.178 38.000 0.011 0.000 1.386 256 I HN 0.414 nan 8.210 nan 0.000 0.476 257 K N 5.213 125.732 120.400 0.199 0.000 2.164 257 K HA 0.755 5.053 4.320 -0.035 0.000 0.258 257 K C -0.656 176.038 176.600 0.157 0.000 0.951 257 K CA -0.658 55.710 56.287 0.135 0.000 0.844 257 K CB 2.250 34.802 32.500 0.087 0.000 1.099 257 K HN 0.670 nan 8.250 nan 0.000 0.435 258 A N 0.893 123.728 122.820 0.026 0.000 2.324 258 A HA 0.281 4.580 4.320 -0.035 0.000 0.330 258 A C 0.672 178.079 177.584 -0.295 0.000 1.165 258 A CA -0.621 51.277 52.037 -0.232 0.000 0.813 258 A CB 0.865 19.556 19.000 -0.516 0.000 1.197 258 A HN 0.777 nan 8.150 nan 0.000 0.484 259 S N 0.584 116.000 115.700 -0.472 0.000 2.575 259 S HA 0.362 4.811 4.470 -0.035 0.000 0.215 259 S C 0.087 174.708 174.600 0.036 0.000 0.966 259 S CA 0.126 58.123 58.200 -0.339 0.000 0.911 259 S CB -0.823 61.828 63.200 -0.915 0.000 0.780 259 S HN 1.101 nan 8.310 nan 0.000 0.514 260 F N -0.871 119.011 119.950 -0.114 0.000 2.650 260 F HA 0.809 5.314 4.527 -0.035 0.000 0.320 260 F C -0.619 174.923 175.800 -0.429 0.000 1.091 260 F CA -1.511 56.340 58.000 -0.249 0.000 0.962 260 F CB 1.115 39.946 39.000 -0.283 0.000 1.363 260 F HN -0.136 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.112 120.400 -0.480 0.000 2.780 261 K HA 0.000 4.299 4.320 -0.035 0.000 0.191 261 K CA 0.000 55.986 56.287 -0.502 0.000 0.838 261 K CB 0.000 32.091 32.500 -0.681 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543