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 3doy_1_E DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.011 176.000 0.019 0.000 1.003 9 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 9 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 10 S N -0.869 114.727 115.700 -0.173 0.000 2.593 10 S HA 0.343 4.813 4.470 -0.000 0.000 0.235 10 S C -0.258 174.295 174.600 -0.077 0.000 1.059 10 S CA 0.192 58.379 58.200 -0.021 0.000 0.953 10 S CB 0.443 63.630 63.200 -0.022 0.000 0.897 10 S HN 0.330 nan 8.310 nan 0.000 0.507 11 Q N 0.075 119.659 119.800 -0.360 0.000 2.323 11 Q HA 0.585 4.925 4.340 -0.000 0.000 0.271 11 Q C -2.026 173.625 176.000 -0.582 0.000 1.048 11 Q CA -0.628 54.993 55.803 -0.302 0.000 0.792 11 Q CB 1.074 29.698 28.738 -0.189 0.000 1.280 11 Q HN 0.259 nan 8.270 nan 0.000 0.441 12 F N 2.327 122.167 119.950 -0.184 0.000 2.576 12 F HA 0.588 5.115 4.527 0.000 0.000 0.313 12 F C -0.727 175.034 175.800 -0.064 0.000 1.078 12 F CA -0.676 57.350 58.000 0.044 0.000 0.921 12 F CB 1.289 40.287 39.000 -0.003 0.000 1.232 12 F HN 0.462 nan 8.300 nan 0.000 0.459 13 F N 1.364 121.596 119.950 0.470 0.000 2.461 13 F HA 0.386 4.913 4.527 -0.001 0.000 0.337 13 F C 1.479 177.279 175.800 0.000 0.000 1.079 13 F CA -0.730 57.321 58.000 0.085 0.000 1.032 13 F CB 0.296 39.283 39.000 -0.022 0.000 1.327 13 F HN 0.388 nan 8.300 nan 0.000 0.491 14 I N 1.121 121.762 120.570 0.119 0.000 2.300 14 I HA -0.286 3.884 4.170 -0.000 0.000 0.252 14 I C 1.815 177.960 176.117 0.047 0.000 1.119 14 I CA 1.806 63.133 61.300 0.046 0.000 1.384 14 I CB -0.563 37.455 38.000 0.029 0.000 1.062 14 I HN 0.625 nan 8.210 nan 0.000 0.426 15 E N -0.737 119.450 120.200 -0.021 0.000 2.106 15 E HA -0.211 4.138 4.350 -0.000 0.000 0.192 15 E C 2.060 178.709 176.600 0.081 0.000 0.984 15 E CA 1.860 58.233 56.400 -0.046 0.000 0.806 15 E CB -0.582 29.019 29.700 -0.165 0.000 0.750 15 E HN 0.689 nan 8.360 nan 0.000 0.458 16 H N -0.055 119.213 119.070 0.330 0.000 2.389 16 H HA 0.043 4.598 4.556 -0.000 0.000 0.299 16 H C 1.915 177.546 175.328 0.506 0.000 1.081 16 H CA 1.026 57.401 56.048 0.544 0.000 1.345 16 H CB -0.045 30.080 29.762 0.605 0.000 1.393 16 H HN 0.073 nan 8.280 nan 0.000 0.520 17 I N 0.564 121.384 120.570 0.417 0.000 2.315 17 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 17 I C 1.870 178.097 176.117 0.184 0.000 1.117 17 I CA 1.012 62.495 61.300 0.306 0.000 1.404 17 I CB -0.161 37.891 38.000 0.087 0.000 1.071 17 I HN 0.244 nan 8.210 nan 0.000 0.419 18 L N 0.032 121.332 121.223 0.128 0.000 2.191 18 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 18 L C 2.332 179.209 176.870 0.011 0.000 1.103 18 L CA 1.299 56.174 54.840 0.058 0.000 0.769 18 L CB -0.385 41.702 42.059 0.047 0.000 0.908 18 L HN 0.339 nan 8.230 nan 0.000 0.438 19 Q N -0.971 118.852 119.800 0.039 0.000 2.424 19 Q HA -0.013 4.327 4.340 -0.000 0.000 0.204 19 Q C 1.559 177.376 176.000 -0.306 0.000 0.933 19 Q CA 0.464 56.213 55.803 -0.090 0.000 0.929 19 Q CB 0.587 29.318 28.738 -0.012 0.000 1.037 19 Q HN 0.435 nan 8.270 nan 0.000 0.511 20 I N -0.377 120.030 120.570 -0.271 0.000 3.196 20 I HA 0.057 4.227 4.170 -0.000 0.000 0.248 20 I C 0.907 176.742 176.117 -0.469 0.000 1.105 20 I CA 0.423 61.377 61.300 -0.577 0.000 1.482 20 I CB -0.549 37.080 38.000 -0.618 0.000 1.400 20 I HN 0.082 nan 8.210 nan 0.000 0.464 21 L N 3.496 124.616 121.223 -0.172 0.000 2.426 21 L HA 0.105 4.445 4.340 -0.000 0.000 0.271 21 L C -1.120 175.718 176.870 -0.054 0.000 1.169 21 L CA -0.878 53.932 54.840 -0.050 0.000 0.836 21 L CB 0.393 42.513 42.059 0.102 0.000 1.112 21 L HN 0.052 nan 8.230 nan 0.000 0.465 22 P HA -0.027 nan 4.420 nan 0.000 0.235 22 P C 0.090 177.308 177.300 -0.137 0.000 1.177 22 P CA 0.384 63.392 63.100 -0.154 0.000 0.785 22 P CB 0.170 31.727 31.700 -0.238 0.000 0.885 23 H N 0.657 119.676 119.070 -0.084 0.000 2.948 23 H HA 0.252 4.808 4.556 -0.001 0.000 0.351 23 H C 1.087 176.394 175.328 -0.035 0.000 1.079 23 H CA 0.808 56.820 56.048 -0.060 0.000 1.407 23 H CB 0.307 30.036 29.762 -0.055 0.000 1.373 23 H HN -0.066 nan 8.280 nan 0.000 0.605 24 R N 0.643 121.196 120.500 0.089 0.000 2.846 24 R HA 0.179 4.519 4.340 -0.000 0.000 0.263 24 R C -1.067 175.293 176.300 0.099 0.000 1.080 24 R CA -1.259 54.891 56.100 0.084 0.000 0.961 24 R CB 0.774 31.106 30.300 0.054 0.000 1.231 24 R HN 0.634 nan 8.270 nan 0.000 0.465 25 Y N 3.893 124.199 120.300 0.011 0.000 2.712 25 Y HA 0.082 4.631 4.550 -0.002 0.000 0.333 25 Y C -1.110 174.789 175.900 -0.002 0.000 1.225 25 Y CA -0.542 57.562 58.100 0.006 0.000 1.499 25 Y CB 0.607 39.068 38.460 0.001 0.000 1.288 25 Y HN 0.292 nan 8.280 nan 0.000 0.575 26 P HA 0.144 nan 4.420 nan 0.000 0.241 26 P C -0.446 176.635 177.300 -0.366 0.000 1.783 26 P CA 0.193 62.737 63.100 -0.926 0.000 1.052 26 P CB 0.322 31.378 31.700 -1.074 0.000 1.594 27 M N -0.207 119.301 119.600 -0.154 0.000 2.502 27 M HA 0.207 4.687 4.480 -0.000 0.000 0.351 27 M C -0.074 176.244 176.300 0.029 0.000 1.118 27 M CA -0.597 54.679 55.300 -0.041 0.000 0.952 27 M CB 0.468 33.081 32.600 0.021 0.000 1.424 27 M HN -0.007 nan 8.290 nan 0.000 0.529 28 L N 2.045 123.279 121.223 0.019 0.000 2.270 28 L HA 0.368 4.708 4.340 -0.000 0.000 0.286 28 L C -0.001 176.868 176.870 -0.003 0.000 1.059 28 L CA 0.347 55.201 54.840 0.023 0.000 0.839 28 L CB 0.130 42.227 42.059 0.064 0.000 1.221 28 L HN 0.235 nan 8.230 nan 0.000 0.431 29 L N 5.804 127.005 121.223 -0.038 0.000 2.928 29 L HA 0.368 4.708 4.340 -0.000 0.000 0.246 29 L C -0.577 176.329 176.870 0.060 0.000 1.239 29 L CA -0.238 54.624 54.840 0.037 0.000 1.035 29 L CB 0.175 42.293 42.059 0.099 0.000 1.360 29 L HN 0.300 nan 8.230 nan 0.000 0.529 30 V N -0.891 119.017 119.914 -0.009 0.000 2.525 30 V HA 0.255 4.375 4.120 -0.000 0.000 0.299 30 V C -0.049 175.989 176.094 -0.093 0.000 1.034 30 V CA -0.484 61.808 62.300 -0.013 0.000 0.863 30 V CB 2.237 34.000 31.823 -0.100 0.000 0.999 30 V HN 0.103 nan 8.190 nan 0.000 0.423 31 D N 2.749 123.041 120.400 -0.180 0.000 2.324 31 D HA 0.148 4.788 4.640 -0.000 0.000 0.212 31 D C 0.836 176.918 176.300 -0.363 0.000 0.984 31 D CA 0.628 54.483 54.000 -0.242 0.000 0.885 31 D CB 0.965 41.614 40.800 -0.251 0.000 0.996 31 D HN 0.453 nan 8.370 nan 0.000 0.505 32 R N -0.112 120.035 120.500 -0.589 0.000 2.629 32 R HA 0.474 4.814 4.340 -0.000 0.000 0.266 32 R C -1.774 174.241 176.300 -0.474 0.000 1.051 32 R CA -0.532 55.217 56.100 -0.585 0.000 0.895 32 R CB 1.582 31.426 30.300 -0.759 0.000 1.246 32 R HN -0.194 nan 8.270 nan 0.000 0.459 33 I N 2.857 123.212 120.570 -0.360 0.000 2.355 33 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 33 I C 1.262 177.283 176.117 -0.161 0.000 0.999 33 I CA -0.397 60.758 61.300 -0.241 0.000 1.163 33 I CB 2.179 40.002 38.000 -0.295 0.000 1.316 33 I HN 0.833 nan 8.210 nan 0.000 0.454 34 T N 1.211 115.716 114.554 -0.081 0.000 3.035 34 T HA 0.108 4.458 4.350 -0.000 0.000 0.259 34 T C 0.388 175.064 174.700 -0.040 0.000 1.078 34 T CA 0.256 62.322 62.100 -0.058 0.000 1.132 34 T CB -0.006 68.859 68.868 -0.005 0.000 0.900 34 T HN 0.707 nan 8.240 nan 0.000 0.480 35 E N -0.174 120.015 120.200 -0.019 0.000 2.363 35 E HA 0.587 4.937 4.350 -0.000 0.000 0.281 35 E C -2.137 174.495 176.600 0.053 0.000 0.953 35 E CA -1.233 55.175 56.400 0.014 0.000 0.778 35 E CB 1.662 31.364 29.700 0.003 0.000 1.220 35 E HN 0.122 nan 8.360 nan 0.000 0.431 36 L N 1.597 122.881 121.223 0.101 0.000 2.470 36 L HA 0.377 4.717 4.340 -0.000 0.000 0.268 36 L C -1.570 175.374 176.870 0.124 0.000 0.964 36 L CA -0.074 54.850 54.840 0.140 0.000 0.839 36 L CB 2.110 44.328 42.059 0.265 0.000 1.276 36 L HN 0.696 nan 8.230 nan 0.000 0.403 37 Q N 4.049 123.911 119.800 0.103 0.000 2.381 37 Q HA 0.680 5.020 4.340 -0.000 0.000 0.263 37 Q C -0.281 175.777 176.000 0.096 0.000 1.030 37 Q CA -0.791 55.067 55.803 0.092 0.000 0.772 37 Q CB 1.880 30.665 28.738 0.078 0.000 1.232 37 Q HN 0.872 nan 8.270 nan 0.000 0.476 38 A N 3.403 126.278 122.820 0.093 0.000 2.580 38 A HA -0.081 4.239 4.320 -0.000 0.000 0.244 38 A C 0.635 178.277 177.584 0.097 0.000 1.045 38 A CA 0.344 52.429 52.037 0.081 0.000 0.761 38 A CB -0.072 18.969 19.000 0.068 0.000 0.962 38 A HN 1.020 nan 8.150 nan 0.000 0.512 39 N N 0.852 119.632 118.700 0.133 0.000 2.863 39 N HA -0.230 4.510 4.740 -0.000 0.000 0.245 39 N C 0.702 176.323 175.510 0.185 0.000 1.001 39 N CA 2.134 55.293 53.050 0.182 0.000 0.901 39 N CB -0.914 37.633 38.487 0.101 0.000 1.124 39 N HN 0.910 nan 8.380 nan 0.000 0.582 40 Q N -0.196 119.698 119.800 0.157 0.000 2.474 40 Q HA 0.235 4.574 4.340 -0.000 0.000 0.191 40 Q C 0.353 176.431 176.000 0.130 0.000 0.700 40 Q CA 0.266 56.149 55.803 0.135 0.000 0.849 40 Q CB 0.695 29.493 28.738 0.100 0.000 1.232 40 Q HN 0.450 nan 8.270 nan 0.000 0.563 41 K N -0.122 120.343 120.400 0.109 0.000 2.522 41 K HA 0.735 5.055 4.320 -0.000 0.000 0.275 41 K C -1.606 175.043 176.600 0.083 0.000 1.006 41 K CA -0.852 55.494 56.287 0.098 0.000 0.890 41 K CB 2.474 35.029 32.500 0.092 0.000 1.475 41 K HN 0.164 nan 8.250 nan 0.000 0.441 42 I N 0.883 121.492 120.570 0.065 0.000 2.775 42 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 42 I C -1.943 174.168 176.117 -0.009 0.000 1.287 42 I CA -0.955 60.368 61.300 0.039 0.000 1.029 42 I CB 2.366 40.392 38.000 0.043 0.000 1.282 42 I HN 0.497 nan 8.210 nan 0.000 0.426 43 V N 6.769 126.648 119.914 -0.058 0.000 2.487 43 V HA 0.957 5.077 4.120 -0.000 0.000 0.298 43 V C -0.079 175.961 176.094 -0.090 0.000 1.028 43 V CA -0.102 62.095 62.300 -0.172 0.000 0.860 43 V CB 1.167 32.832 31.823 -0.264 0.000 0.991 43 V HN 0.898 nan 8.190 nan 0.000 0.427 44 A N 4.517 127.322 122.820 -0.025 0.000 2.567 44 A HA 1.065 5.385 4.320 -0.000 0.000 0.289 44 A C -1.600 176.075 177.584 0.152 0.000 1.177 44 A CA -0.600 51.457 52.037 0.034 0.000 0.694 44 A CB 2.213 21.210 19.000 -0.005 0.000 1.292 44 A HN 1.523 nan 8.150 nan 0.000 0.425 45 Y N -1.289 118.989 120.300 -0.038 0.000 2.656 45 Y HA 0.790 5.340 4.550 -0.000 0.000 0.334 45 Y C -1.078 174.764 175.900 -0.096 0.000 1.179 45 Y CA -0.963 57.032 58.100 -0.175 0.000 1.050 45 Y CB 1.421 39.768 38.460 -0.187 0.000 1.308 45 Y HN 0.740 nan 8.280 nan 0.000 0.456 46 K N 2.686 123.054 120.400 -0.053 0.000 2.471 46 K HA 0.411 4.731 4.320 -0.000 0.000 0.252 46 K C -1.554 175.046 176.600 0.000 0.000 0.938 46 K CA -0.745 55.511 56.287 -0.051 0.000 0.796 46 K CB 1.272 33.777 32.500 0.008 0.000 1.161 46 K HN 0.883 nan 8.250 nan 0.000 0.425 47 N N 3.406 122.137 118.700 0.052 0.000 2.518 47 N HA 0.195 4.935 4.740 -0.000 0.000 0.266 47 N C -0.433 175.052 175.510 -0.042 0.000 1.196 47 N CA -0.045 53.035 53.050 0.049 0.000 0.947 47 N CB 0.563 39.107 38.487 0.095 0.000 1.098 47 N HN 0.453 nan 8.380 nan 0.000 0.450 48 I N 1.074 121.611 120.570 -0.055 0.000 2.355 48 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 48 I C 0.800 176.964 176.117 0.078 0.000 0.999 48 I CA -0.310 60.964 61.300 -0.044 0.000 1.163 48 I CB 0.723 38.658 38.000 -0.108 0.000 1.316 48 I HN 0.293 nan 8.210 nan 0.000 0.454 49 T N 4.249 118.907 114.554 0.174 0.000 2.916 49 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 49 T C 0.596 175.440 174.700 0.239 0.000 1.055 49 T CA -0.395 61.808 62.100 0.170 0.000 1.009 49 T CB 1.168 70.125 68.868 0.147 0.000 1.118 49 T HN 0.359 nan 8.240 nan 0.000 0.497 50 F N 2.956 122.907 119.950 0.002 0.000 2.293 50 F HA 0.177 4.706 4.527 0.002 0.000 0.300 50 F C 1.633 177.540 175.800 0.178 0.000 1.086 50 F CA 0.941 58.901 58.000 -0.066 0.000 1.375 50 F CB -0.103 38.833 39.000 -0.105 0.000 1.045 50 F HN 0.578 nan 8.300 nan 0.000 0.516 51 N N 1.945 120.745 118.700 0.167 0.000 2.747 51 N HA -0.050 4.690 4.740 -0.000 0.000 0.252 51 N C -1.162 174.411 175.510 0.105 0.000 1.352 51 N CA 0.290 53.404 53.050 0.107 0.000 0.960 51 N CB -0.666 37.906 38.487 0.141 0.000 1.303 51 N HN 0.424 nan 8.380 nan 0.000 0.518 52 E N -0.975 119.300 120.200 0.126 0.000 2.210 52 E HA 0.052 4.402 4.350 -0.000 0.000 0.266 52 E C -0.167 176.426 176.600 -0.011 0.000 0.883 52 E CA -0.627 55.834 56.400 0.101 0.000 0.761 52 E CB 1.512 31.282 29.700 0.117 0.000 1.156 52 E HN 0.100 nan 8.360 nan 0.000 0.412 53 D N 1.907 122.295 120.400 -0.019 0.000 2.190 53 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 53 D C 1.612 177.828 176.300 -0.141 0.000 0.992 53 D CA 0.818 54.787 54.000 -0.051 0.000 0.854 53 D CB 0.201 41.001 40.800 -0.000 0.000 0.936 53 D HN 0.287 nan 8.370 nan 0.000 0.462 54 V N -0.502 119.251 119.914 -0.267 0.000 2.568 54 V HA -0.224 3.896 4.120 -0.000 0.000 0.253 54 V C 1.819 177.685 176.094 -0.380 0.000 1.072 54 V CA 1.516 63.579 62.300 -0.394 0.000 1.084 54 V CB -0.626 30.837 31.823 -0.600 0.000 0.676 54 V HN 0.246 nan 8.190 nan 0.000 0.469 55 F N 0.039 119.906 119.950 -0.138 0.000 2.502 55 F HA -0.031 4.498 4.527 0.002 0.000 0.298 55 F C 2.269 177.998 175.800 -0.118 0.000 1.111 55 F CA 0.926 58.840 58.000 -0.144 0.000 1.445 55 F CB -0.324 38.512 39.000 -0.274 0.000 1.081 55 F HN 0.236 nan 8.300 nan 0.000 0.558 56 N N 0.249 118.960 118.700 0.018 0.000 2.289 56 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 56 N C 1.916 177.455 175.510 0.048 0.000 1.016 56 N CA 1.403 54.472 53.050 0.033 0.000 0.872 56 N CB -0.330 38.161 38.487 0.007 0.000 0.973 56 N HN 0.344 nan 8.380 nan 0.000 0.433 57 G N -2.143 106.663 108.800 0.009 0.000 3.441 57 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.263 57 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.263 57 G C -0.010 174.850 174.900 -0.066 0.000 1.014 57 G CA -0.084 45.017 45.100 0.002 0.000 0.833 57 G HN 0.279 nan 8.290 nan 0.000 0.514 58 H N -0.189 118.737 119.070 -0.239 0.000 2.490 58 H HA 0.445 5.000 4.556 -0.002 0.000 0.230 58 H C -1.486 173.640 175.328 -0.337 0.000 1.417 58 H CA -0.431 55.205 56.048 -0.687 0.000 1.449 58 H CB -0.059 29.292 29.762 -0.686 0.000 1.649 58 H HN 0.045 nan 8.280 nan 0.000 0.519 59 F N 1.159 121.182 119.950 0.121 0.000 2.611 59 F HA 0.422 4.949 4.527 -0.001 0.000 0.324 59 F C -2.040 173.814 175.800 0.090 0.000 1.061 59 F CA -2.626 55.385 58.000 0.018 0.000 0.954 59 F CB 1.015 39.961 39.000 -0.089 0.000 1.301 59 F HN 0.224 nan 8.300 nan 0.000 0.482 60 P HA 0.063 nan 4.420 nan 0.000 0.261 60 P C -0.119 177.287 177.300 0.177 0.000 1.183 60 P CA 0.913 64.128 63.100 0.191 0.000 0.761 60 P CB 0.210 31.994 31.700 0.141 0.000 0.785 61 N N 0.735 119.540 118.700 0.175 0.000 2.972 61 N HA -0.203 4.537 4.740 -0.000 0.000 0.225 61 N C 0.039 175.625 175.510 0.127 0.000 0.883 61 N CA 1.319 54.444 53.050 0.125 0.000 1.010 61 N CB -0.847 37.687 38.487 0.078 0.000 1.052 61 N HN 0.518 nan 8.380 nan 0.000 0.598 62 K N 0.675 121.189 120.400 0.190 0.000 2.752 62 K HA 0.288 4.608 4.320 -0.000 0.000 0.199 62 K C -2.932 173.832 176.600 0.273 0.000 1.069 62 K CA -1.399 55.004 56.287 0.194 0.000 1.033 62 K CB 1.525 34.129 32.500 0.172 0.000 1.229 62 K HN -0.190 nan 8.250 nan 0.000 0.572 63 P HA 0.014 nan 4.420 nan 0.000 0.260 63 P C -0.823 176.635 177.300 0.263 0.000 1.207 63 P CA 0.185 63.382 63.100 0.162 0.000 0.780 63 P CB 0.263 31.863 31.700 -0.167 0.000 0.789 64 I N 4.802 125.698 120.570 0.543 0.000 2.468 64 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 64 I C -0.071 176.403 176.117 0.595 0.000 1.039 64 I CA -1.045 60.570 61.300 0.525 0.000 1.074 64 I CB 0.871 39.146 38.000 0.458 0.000 1.228 64 I HN 0.201 nan 8.210 nan 0.000 0.436 65 F N 8.857 129.048 119.950 0.402 0.000 2.571 65 F HA 0.255 4.784 4.527 0.002 0.000 0.384 65 F C -1.760 173.951 175.800 -0.148 0.000 1.058 65 F CA -1.465 56.584 58.000 0.080 0.000 1.200 65 F CB 0.396 39.480 39.000 0.140 0.000 1.077 65 F HN 0.274 nan 8.300 nan 0.000 0.558 66 P HA 0.054 nan 4.420 nan 0.000 0.263 66 P C 0.683 177.639 177.300 -0.574 0.000 1.195 66 P CA 0.499 63.025 63.100 -0.957 0.000 0.762 66 P CB 0.740 31.760 31.700 -1.133 0.000 0.799 67 G N 2.989 111.495 108.800 -0.489 0.000 2.469 67 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 67 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 67 G C 1.341 176.174 174.900 -0.111 0.000 1.150 67 G CA 1.152 45.907 45.100 -0.576 0.000 0.763 67 G HN 0.486 nan 8.290 nan 0.000 0.561 68 V N -0.929 118.879 119.914 -0.177 0.000 2.594 68 V HA 0.003 4.123 4.120 -0.000 0.000 0.253 68 V C 2.595 178.659 176.094 -0.050 0.000 1.069 68 V CA 1.415 63.690 62.300 -0.041 0.000 1.082 68 V CB -0.503 31.252 31.823 -0.114 0.000 0.680 68 V HN 0.337 nan 8.190 nan 0.000 0.469 69 L N -0.741 120.361 121.223 -0.201 0.000 2.395 69 L HA 0.111 4.451 4.340 -0.000 0.000 0.218 69 L C 2.503 179.460 176.870 0.145 0.000 1.130 69 L CA 1.008 55.744 54.840 -0.174 0.000 0.826 69 L CB -0.292 41.399 42.059 -0.612 0.000 0.941 69 L HN 0.290 nan 8.230 nan 0.000 0.451 70 I N -0.975 119.748 120.570 0.256 0.000 2.286 70 I HA -0.206 3.963 4.170 -0.000 0.000 0.245 70 I C 2.394 178.733 176.117 0.369 0.000 1.104 70 I CA 0.795 62.385 61.300 0.483 0.000 1.397 70 I CB -0.071 38.233 38.000 0.508 0.000 1.072 70 I HN 0.003 nan 8.210 nan 0.000 0.417 71 V N 0.827 120.916 119.914 0.293 0.000 2.358 71 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 71 V C 2.507 178.731 176.094 0.217 0.000 1.047 71 V CA 2.012 64.455 62.300 0.239 0.000 1.035 71 V CB -0.534 31.421 31.823 0.220 0.000 0.658 71 V HN 0.408 nan 8.190 nan 0.000 0.452 72 E N 1.077 121.390 120.200 0.188 0.000 2.085 72 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 72 E C 2.187 178.767 176.600 -0.034 0.000 0.994 72 E CA 1.738 58.239 56.400 0.168 0.000 0.801 72 E CB -0.821 28.940 29.700 0.103 0.000 0.743 72 E HN 0.469 nan 8.360 nan 0.000 0.453 73 G N 0.070 108.829 108.800 -0.067 0.000 2.422 73 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 73 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 73 G C 1.602 175.896 174.900 -1.009 0.000 1.146 73 G CA 1.052 45.883 45.100 -0.448 0.000 0.769 73 G HN 0.274 nan 8.290 nan 0.000 0.547 74 M N 0.677 119.932 119.600 -0.574 0.000 2.200 74 M HA 0.099 4.579 4.480 -0.000 0.000 0.265 74 M C 3.027 179.180 176.300 -0.245 0.000 1.066 74 M CA 1.177 56.254 55.300 -0.373 0.000 1.127 74 M CB -0.132 32.469 32.600 0.001 0.000 1.379 74 M HN 0.293 nan 8.290 nan 0.000 0.420 75 A N 0.174 122.888 122.820 -0.178 0.000 1.877 75 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 75 A C 2.008 179.423 177.584 -0.281 0.000 1.186 75 A CA 1.566 53.454 52.037 -0.248 0.000 0.620 75 A CB -0.722 18.038 19.000 -0.401 0.000 0.822 75 A HN 0.528 nan 8.150 nan 0.000 0.443 76 Q N -0.436 119.168 119.800 -0.327 0.000 2.170 76 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 76 Q C 2.432 178.293 176.000 -0.231 0.000 0.976 76 Q CA 1.618 57.212 55.803 -0.348 0.000 0.858 76 Q CB -0.170 28.281 28.738 -0.478 0.000 0.907 76 Q HN 0.646 nan 8.270 nan 0.000 0.433 77 S N -0.039 115.496 115.700 -0.275 0.000 2.368 77 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 77 S C 1.881 176.434 174.600 -0.077 0.000 1.029 77 S CA 1.102 59.200 58.200 -0.169 0.000 0.988 77 S CB -0.461 62.624 63.200 -0.190 0.000 0.838 77 S HN 0.641 nan 8.310 nan 0.000 0.462 78 G N 1.074 109.811 108.800 -0.106 0.000 2.418 78 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.217 78 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.217 78 G C 1.448 176.259 174.900 -0.148 0.000 1.158 78 G CA 0.943 45.994 45.100 -0.082 0.000 0.771 78 G HN 0.557 nan 8.290 nan 0.000 0.545 79 G N 0.455 109.167 108.800 -0.147 0.000 2.446 79 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 79 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 79 G C 1.625 176.452 174.900 -0.122 0.000 1.168 79 G CA 0.943 45.953 45.100 -0.149 0.000 0.771 79 G HN 0.352 nan 8.290 nan 0.000 0.551 80 F N 0.853 120.691 119.950 -0.186 0.000 2.134 80 F HA -0.017 4.509 4.527 -0.001 0.000 0.299 80 F C 2.302 177.992 175.800 -0.184 0.000 1.097 80 F CA 1.393 59.293 58.000 -0.166 0.000 1.264 80 F CB -0.229 38.663 39.000 -0.179 0.000 1.001 80 F HN 0.127 nan 8.300 nan 0.000 0.479 81 L N 0.674 121.915 121.223 0.029 0.000 2.046 81 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 81 L C 2.408 178.991 176.870 -0.478 0.000 1.077 81 L CA 2.105 56.884 54.840 -0.102 0.000 0.747 81 L CB -1.428 40.595 42.059 -0.059 0.000 0.896 81 L HN 0.127 nan 8.230 nan 0.000 0.432 82 A N -0.853 121.505 122.820 -0.770 0.000 1.877 82 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 82 A C 2.315 179.343 177.584 -0.926 0.000 1.186 82 A CA 1.938 53.021 52.037 -1.591 0.000 0.620 82 A CB -1.267 16.769 19.000 -1.607 0.000 0.822 82 A HN 0.559 nan 8.150 nan 0.000 0.443 83 F N 1.741 121.348 119.950 -0.572 0.000 2.102 83 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 83 F C 2.750 178.410 175.800 -0.234 0.000 1.105 83 F CA 2.462 60.293 58.000 -0.282 0.000 1.239 83 F CB -0.346 38.508 39.000 -0.244 0.000 0.991 83 F HN 0.342 nan 8.300 nan 0.000 0.474 84 T N -3.234 111.238 114.554 -0.138 0.000 2.995 84 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 84 T C 2.018 176.635 174.700 -0.138 0.000 1.091 84 T CA 1.213 63.256 62.100 -0.095 0.000 1.128 84 T CB -0.541 68.227 68.868 -0.167 0.000 0.891 84 T HN 0.202 nan 8.240 nan 0.000 0.492 85 S N 0.960 116.518 115.700 -0.237 0.000 2.406 85 S HA 0.157 4.627 4.470 -0.000 0.000 0.228 85 S C 1.680 176.159 174.600 -0.201 0.000 1.020 85 S CA 0.324 58.433 58.200 -0.151 0.000 0.965 85 S CB -0.311 62.828 63.200 -0.101 0.000 0.798 85 S HN 0.213 nan 8.310 nan 0.000 0.488 86 L N 0.052 121.029 121.223 -0.409 0.000 2.022 86 L HA 0.142 4.482 4.340 -0.000 0.000 0.204 86 L C 1.612 178.054 176.870 -0.714 0.000 1.076 86 L CA 1.521 55.942 54.840 -0.699 0.000 0.749 86 L CB -0.782 40.513 42.059 -1.274 0.000 0.903 86 L HN 0.468 nan 8.230 nan 0.000 0.439 87 W N -0.749 120.282 121.300 -0.447 0.000 3.127 87 W HA 0.495 5.154 4.660 -0.001 0.000 0.344 87 W C 1.050 177.472 176.519 -0.161 0.000 1.151 87 W CA 0.613 57.764 57.345 -0.324 0.000 1.765 87 W CB -0.645 28.534 29.460 -0.468 0.000 1.085 87 W HN 0.298 nan 8.180 nan 0.000 0.596 88 G N 1.843 110.671 108.800 0.047 0.000 2.584 88 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.229 88 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.229 88 G C -0.966 174.082 174.900 0.247 0.000 1.320 88 G CA -0.476 44.709 45.100 0.140 0.000 0.891 88 G HN 0.064 nan 8.290 nan 0.000 0.573 89 F N 2.842 122.875 119.950 0.139 0.000 2.515 89 F HA 0.542 5.069 4.527 -0.000 0.000 0.353 89 F C 0.089 175.982 175.800 0.154 0.000 1.213 89 F CA -0.486 57.595 58.000 0.134 0.000 1.194 89 F CB 0.470 39.576 39.000 0.177 0.000 1.488 89 F HN 0.346 nan 8.300 nan 0.000 0.619 90 D N 7.375 127.735 120.400 -0.066 0.000 2.420 90 D HA 0.285 4.925 4.640 -0.000 0.000 0.255 90 D C -2.121 174.032 176.300 -0.244 0.000 1.185 90 D CA -2.110 51.847 54.000 -0.071 0.000 0.904 90 D CB 1.984 42.835 40.800 0.085 0.000 1.102 90 D HN 0.182 nan 8.370 nan 0.000 0.534 91 P HA -0.103 nan 4.420 nan 0.000 0.215 91 P C 1.161 178.310 177.300 -0.251 0.000 1.153 91 P CA 0.786 63.658 63.100 -0.380 0.000 0.853 91 P CB 0.579 32.113 31.700 -0.277 0.000 0.788 92 E N -0.656 119.445 120.200 -0.165 0.000 2.153 92 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 92 E C 2.062 178.563 176.600 -0.165 0.000 0.988 92 E CA 0.987 57.306 56.400 -0.135 0.000 0.811 92 E CB -0.650 28.995 29.700 -0.091 0.000 0.746 92 E HN 0.354 nan 8.360 nan 0.000 0.466 93 I N 0.435 120.897 120.570 -0.181 0.000 2.333 93 I HA -0.145 4.025 4.170 -0.000 0.000 0.246 93 I C 2.418 178.396 176.117 -0.231 0.000 1.106 93 I CA 0.741 61.883 61.300 -0.263 0.000 1.411 93 I CB -0.338 37.404 38.000 -0.430 0.000 1.082 93 I HN -0.027 nan 8.210 nan 0.000 0.420 94 A N 0.940 123.614 122.820 -0.243 0.000 1.908 94 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 94 A C 2.316 179.681 177.584 -0.366 0.000 1.181 94 A CA 1.930 53.611 52.037 -0.593 0.000 0.627 94 A CB -0.628 17.683 19.000 -1.148 0.000 0.818 94 A HN 0.317 nan 8.150 nan 0.000 0.445 95 K N -0.720 119.508 120.400 -0.286 0.000 2.163 95 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 95 K C 1.303 177.804 176.600 -0.164 0.000 1.048 95 K CA 2.033 58.200 56.287 -0.202 0.000 0.928 95 K CB -0.265 32.139 32.500 -0.159 0.000 0.716 95 K HN 0.691 nan 8.250 nan 0.000 0.459 96 T N -1.525 112.935 114.554 -0.157 0.000 3.215 96 T HA 0.239 4.588 4.350 -0.000 0.000 0.271 96 T C -0.224 174.413 174.700 -0.104 0.000 1.012 96 T CA -0.710 61.319 62.100 -0.119 0.000 0.899 96 T CB 0.318 69.127 68.868 -0.098 0.000 1.089 96 T HN -0.106 nan 8.240 nan 0.000 0.552 97 K N 2.034 122.363 120.400 -0.118 0.000 2.156 97 K HA 0.712 5.032 4.320 -0.000 0.000 0.250 97 K C 0.046 176.583 176.600 -0.104 0.000 0.955 97 K CA -0.826 55.422 56.287 -0.066 0.000 0.855 97 K CB 2.334 34.838 32.500 0.006 0.000 1.101 97 K HN 0.497 nan 8.250 nan 0.000 0.434 98 I N -2.484 118.026 120.570 -0.100 0.000 3.108 98 I HA 0.615 4.785 4.170 -0.000 0.000 0.312 98 I C -0.650 175.352 176.117 -0.191 0.000 1.095 98 I CA -1.432 59.734 61.300 -0.222 0.000 1.000 98 I CB 2.069 39.867 38.000 -0.337 0.000 1.229 98 I HN 0.028 nan 8.210 nan 0.000 0.454 99 V N 2.259 122.005 119.914 -0.281 0.000 2.531 99 V HA 0.443 4.563 4.120 -0.000 0.000 0.301 99 V C -1.232 174.737 176.094 -0.207 0.000 1.034 99 V CA -0.432 61.785 62.300 -0.138 0.000 0.865 99 V CB 1.467 33.272 31.823 -0.030 0.000 0.995 99 V HN 0.546 nan 8.190 nan 0.000 0.424 100 Y N 3.104 123.422 120.300 0.030 0.000 2.377 100 Y HA 0.576 5.125 4.550 -0.003 0.000 0.339 100 Y C -0.149 175.805 175.900 0.091 0.000 1.011 100 Y CA -0.639 57.505 58.100 0.074 0.000 1.093 100 Y CB 1.693 40.198 38.460 0.075 0.000 1.201 100 Y HN 0.546 nan 8.280 nan 0.000 0.455 101 F N 3.321 123.398 119.950 0.211 0.000 2.412 101 F HA 0.215 4.742 4.527 -0.000 0.000 0.348 101 F C 0.779 176.659 175.800 0.133 0.000 1.102 101 F CA 0.112 58.197 58.000 0.142 0.000 1.196 101 F CB 0.941 40.003 39.000 0.104 0.000 1.144 101 F HN 0.606 nan 8.300 nan 0.000 0.541 102 M N 1.181 121.010 119.600 0.381 0.000 2.858 102 M HA 0.127 4.606 4.480 -0.000 0.000 0.255 102 M C 0.063 176.492 176.300 0.214 0.000 1.336 102 M CA 0.557 55.998 55.300 0.235 0.000 1.220 102 M CB 0.485 33.181 32.600 0.160 0.000 1.252 102 M HN 0.629 nan 8.290 nan 0.000 0.538 103 T N -1.122 113.591 114.554 0.265 0.000 2.843 103 T HA 0.728 5.078 4.350 -0.000 0.000 0.302 103 T C -0.913 173.925 174.700 0.229 0.000 1.232 103 T CA -0.828 61.381 62.100 0.181 0.000 1.009 103 T CB 2.245 71.183 68.868 0.117 0.000 1.254 103 T HN 0.086 nan 8.240 nan 0.000 0.504 104 I N 1.019 121.660 120.570 0.117 0.000 2.607 104 I HA 0.526 4.696 4.170 -0.000 0.000 0.290 104 I C -1.244 174.908 176.117 0.058 0.000 1.129 104 I CA -0.723 60.640 61.300 0.105 0.000 1.042 104 I CB 2.212 40.211 38.000 -0.002 0.000 1.242 104 I HN 0.714 nan 8.210 nan 0.000 0.421 105 D N 4.898 125.332 120.400 0.057 0.000 2.579 105 D HA 0.270 4.909 4.640 -0.000 0.000 0.257 105 D C -0.766 175.541 176.300 0.012 0.000 1.176 105 D CA -0.690 53.329 54.000 0.031 0.000 0.914 105 D CB 2.290 43.111 40.800 0.035 0.000 1.431 105 D HN 0.418 nan 8.370 nan 0.000 0.454 106 K N -0.014 120.386 120.400 0.000 0.000 3.213 106 K HA -0.179 4.141 4.320 -0.000 0.000 0.266 106 K C 0.182 176.750 176.600 -0.053 0.000 0.911 106 K CA 0.208 56.485 56.287 -0.017 0.000 0.684 106 K CB -1.692 30.805 32.500 -0.005 0.000 1.402 106 K HN 0.320 nan 8.250 nan 0.000 0.465 107 V N -1.659 118.201 119.914 -0.091 0.000 2.539 107 V HA 0.595 4.715 4.120 -0.000 0.000 0.292 107 V C -0.017 175.903 176.094 -0.291 0.000 1.045 107 V CA -0.520 61.650 62.300 -0.217 0.000 0.945 107 V CB 1.849 33.507 31.823 -0.275 0.000 0.993 107 V HN 0.360 nan 8.190 nan 0.000 0.464 108 K N 4.366 124.532 120.400 -0.390 0.000 2.535 108 K HA 0.555 4.875 4.320 -0.000 0.000 0.250 108 K C -1.901 174.477 176.600 -0.370 0.000 0.948 108 K CA -0.613 55.507 56.287 -0.278 0.000 0.796 108 K CB 1.766 34.206 32.500 -0.100 0.000 1.216 108 K HN 0.703 nan 8.250 nan 0.000 0.432 109 F N 3.739 123.725 119.950 0.060 0.000 2.404 109 F HA 0.438 4.965 4.527 0.000 0.000 0.354 109 F C 1.329 177.167 175.800 0.063 0.000 1.122 109 F CA -0.588 57.454 58.000 0.071 0.000 1.080 109 F CB 1.536 40.585 39.000 0.081 0.000 1.131 109 F HN 0.500 nan 8.300 nan 0.000 0.471 110 R N 2.270 122.890 120.500 0.200 0.000 2.167 110 R HA 0.399 4.739 4.340 -0.000 0.000 0.201 110 R C -0.235 176.144 176.300 0.131 0.000 1.024 110 R CA 0.494 56.674 56.100 0.133 0.000 1.053 110 R CB 0.537 30.885 30.300 0.080 0.000 0.987 110 R HN 0.477 nan 8.270 nan 0.000 0.493 111 I N 2.414 123.073 120.570 0.149 0.000 2.569 111 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 111 I C -2.419 173.788 176.117 0.151 0.000 1.088 111 I CA -2.681 58.694 61.300 0.125 0.000 1.047 111 I CB 2.535 40.590 38.000 0.091 0.000 1.237 111 I HN -0.135 nan 8.210 nan 0.000 0.421 112 P HA 0.108 nan 4.420 nan 0.000 0.271 112 P C -0.655 176.740 177.300 0.160 0.000 1.216 112 P CA -0.094 63.099 63.100 0.155 0.000 0.771 112 P CB 1.117 32.903 31.700 0.144 0.000 0.864 113 V N 3.904 123.941 119.914 0.205 0.000 2.407 113 V HA 0.405 4.525 4.120 -0.000 0.000 0.278 113 V C 1.022 177.262 176.094 0.243 0.000 1.037 113 V CA -0.004 62.417 62.300 0.201 0.000 0.900 113 V CB 1.073 33.039 31.823 0.238 0.000 0.983 113 V HN 0.837 nan 8.190 nan 0.000 0.459 114 T N 3.353 118.001 114.554 0.156 0.000 2.888 114 T HA 0.642 4.991 4.350 -0.000 0.000 0.288 114 T C -3.070 171.658 174.700 0.047 0.000 1.063 114 T CA -2.659 59.512 62.100 0.118 0.000 1.010 114 T CB 2.088 70.992 68.868 0.060 0.000 1.214 114 T HN 0.328 nan 8.240 nan 0.000 0.533 115 P HA 0.330 nan 4.420 nan 0.000 0.265 115 P C 1.050 178.342 177.300 -0.013 0.000 1.193 115 P CA 1.492 64.556 63.100 -0.061 0.000 0.765 115 P CB 0.280 31.899 31.700 -0.133 0.000 0.823 116 G N 1.891 110.695 108.800 0.007 0.000 2.232 116 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.226 116 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.226 116 G C -0.068 174.826 174.900 -0.010 0.000 0.996 116 G CA -0.379 44.721 45.100 -0.000 0.000 0.626 116 G HN 0.490 nan 8.290 nan 0.000 0.509 117 D N 0.113 120.506 120.400 -0.012 0.000 2.313 117 D HA 0.516 5.156 4.640 -0.000 0.000 0.247 117 D C 0.671 176.939 176.300 -0.053 0.000 1.094 117 D CA -0.149 53.834 54.000 -0.029 0.000 0.925 117 D CB 0.924 41.713 40.800 -0.018 0.000 1.188 117 D HN 0.385 nan 8.370 nan 0.000 0.430 118 R N 2.161 122.617 120.500 -0.074 0.000 2.287 118 R HA 0.268 4.608 4.340 -0.000 0.000 0.316 118 R C -1.019 175.209 176.300 -0.120 0.000 1.050 118 R CA -0.797 55.244 56.100 -0.098 0.000 0.983 118 R CB 0.032 30.223 30.300 -0.183 0.000 1.140 118 R HN 0.202 nan 8.270 nan 0.000 0.528 119 L N 3.808 124.942 121.223 -0.149 0.000 2.407 119 L HA 0.179 4.518 4.340 -0.000 0.000 0.282 119 L C -0.275 176.377 176.870 -0.364 0.000 1.110 119 L CA 0.648 55.339 54.840 -0.249 0.000 0.863 119 L CB 0.762 42.617 42.059 -0.338 0.000 1.207 119 L HN 0.599 nan 8.230 nan 0.000 0.454 120 E N 4.535 124.598 120.200 -0.228 0.000 2.146 120 E HA 0.210 4.560 4.350 -0.000 0.000 0.282 120 E C -1.405 175.160 176.600 -0.057 0.000 0.989 120 E CA -0.610 55.710 56.400 -0.132 0.000 0.799 120 E CB 0.541 30.262 29.700 0.036 0.000 1.088 120 E HN 0.559 nan 8.360 nan 0.000 0.397 121 Y N 2.914 123.288 120.300 0.123 0.000 2.313 121 Y HA 0.247 4.797 4.550 -0.000 0.000 0.332 121 Y C 0.239 176.170 175.900 0.052 0.000 1.071 121 Y CA -0.615 57.558 58.100 0.121 0.000 1.169 121 Y CB 1.030 39.521 38.460 0.051 0.000 1.192 121 Y HN 0.416 nan 8.280 nan 0.000 0.487 122 H N 4.871 124.055 119.070 0.191 0.000 2.860 122 H HA 0.322 4.878 4.556 -0.001 0.000 0.312 122 H C -1.147 174.247 175.328 0.111 0.000 0.995 122 H CA -0.639 55.481 56.048 0.121 0.000 1.311 122 H CB 1.216 31.027 29.762 0.082 0.000 1.478 122 H HN 0.369 nan 8.280 nan 0.000 0.508 123 L N 2.882 124.206 121.223 0.168 0.000 2.346 123 L HA 0.404 4.744 4.340 -0.000 0.000 0.276 123 L C 0.236 177.177 176.870 0.119 0.000 1.006 123 L CA -0.434 54.483 54.840 0.129 0.000 0.817 123 L CB 2.099 44.210 42.059 0.086 0.000 1.272 123 L HN 0.619 nan 8.230 nan 0.000 0.421 124 E N 1.423 121.694 120.200 0.119 0.000 2.248 124 E HA 0.403 4.753 4.350 -0.000 0.000 0.267 124 E C -1.026 175.654 176.600 0.133 0.000 0.877 124 E CA -0.804 55.667 56.400 0.118 0.000 0.759 124 E CB 3.099 32.861 29.700 0.103 0.000 1.182 124 E HN 0.206 nan 8.360 nan 0.000 0.418 125 V N 4.850 124.862 119.914 0.162 0.000 2.446 125 V HA -0.012 4.108 4.120 -0.000 0.000 0.276 125 V C 1.096 177.269 176.094 0.131 0.000 1.030 125 V CA 0.487 62.908 62.300 0.201 0.000 1.033 125 V CB 0.114 32.106 31.823 0.282 0.000 0.993 125 V HN 0.714 nan 8.190 nan 0.000 0.477 126 L N 3.660 124.945 121.223 0.104 0.000 2.354 126 L HA 0.313 4.653 4.340 -0.000 0.000 0.212 126 L C 0.904 177.782 176.870 0.012 0.000 1.091 126 L CA 0.610 55.483 54.840 0.055 0.000 0.828 126 L CB 0.003 42.092 42.059 0.050 0.000 0.973 126 L HN 0.647 nan 8.230 nan 0.000 0.461 127 K N -0.060 120.341 120.400 0.003 0.000 2.688 127 K HA 0.245 4.565 4.320 -0.000 0.000 0.270 127 K C -1.756 174.747 176.600 -0.162 0.000 1.013 127 K CA -0.584 55.639 56.287 -0.107 0.000 0.924 127 K CB 1.099 33.540 32.500 -0.100 0.000 1.378 127 K HN 0.173 nan 8.250 nan 0.000 0.402 128 H N 0.981 119.796 119.070 -0.426 0.000 2.996 128 H HA 0.637 5.193 4.556 -0.001 0.000 0.368 128 H C -1.745 173.229 175.328 -0.589 0.000 1.185 128 H CA -0.924 54.663 56.048 -0.768 0.000 1.160 128 H CB 2.115 30.818 29.762 -1.766 0.000 1.820 128 H HN 0.483 nan 8.280 nan 0.000 0.547 129 K N 3.071 123.212 120.400 -0.432 0.000 2.695 129 K HA 0.438 4.758 4.320 -0.000 0.000 0.255 129 K C 0.393 176.905 176.600 -0.146 0.000 1.016 129 K CA 0.295 56.416 56.287 -0.277 0.000 0.928 129 K CB 0.979 33.354 32.500 -0.209 0.000 1.235 129 K HN 1.190 nan 8.250 nan 0.000 0.467 130 G N 3.538 112.285 108.800 -0.089 0.000 2.561 130 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.289 130 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.289 130 G C 0.626 175.583 174.900 0.095 0.000 1.169 130 G CA 0.416 45.508 45.100 -0.013 0.000 0.980 130 G HN 0.511 nan 8.290 nan 0.000 0.550 131 M N 0.730 120.410 119.600 0.134 0.000 2.595 131 M HA 0.312 4.792 4.480 -0.000 0.000 0.248 131 M C 1.352 177.864 176.300 0.352 0.000 1.119 131 M CA 0.682 56.134 55.300 0.254 0.000 1.079 131 M CB -0.497 32.221 32.600 0.195 0.000 1.472 131 M HN 0.345 nan 8.290 nan 0.000 0.501 132 I N 0.394 121.084 120.570 0.200 0.000 2.291 132 I HA 0.091 4.260 4.170 -0.000 0.000 0.292 132 I C -1.079 175.100 176.117 0.103 0.000 1.064 132 I CA -0.351 61.050 61.300 0.170 0.000 1.269 132 I CB 0.149 38.184 38.000 0.059 0.000 1.418 132 I HN 0.098 nan 8.210 nan 0.000 0.485 133 W N 5.243 126.565 121.300 0.037 0.000 2.573 133 W HA 0.437 5.097 4.660 -0.001 0.000 0.326 133 W C 0.032 176.572 176.519 0.034 0.000 1.049 133 W CA -0.477 56.897 57.345 0.047 0.000 1.220 133 W CB 1.112 30.577 29.460 0.008 0.000 1.373 133 W HN 0.327 nan 8.180 nan 0.000 0.507 134 Q N 3.311 123.234 119.800 0.204 0.000 2.381 134 Q HA 0.439 4.779 4.340 -0.000 0.000 0.263 134 Q C -0.580 175.511 176.000 0.151 0.000 1.030 134 Q CA -0.467 55.419 55.803 0.137 0.000 0.772 134 Q CB 1.756 30.535 28.738 0.068 0.000 1.232 134 Q HN 0.553 nan 8.270 nan 0.000 0.476 135 V N -0.297 119.704 119.914 0.145 0.000 2.994 135 V HA 1.068 5.188 4.120 -0.000 0.000 0.318 135 V C -0.095 176.059 176.094 0.101 0.000 1.085 135 V CA -0.691 61.687 62.300 0.131 0.000 0.998 135 V CB 1.985 33.883 31.823 0.125 0.000 1.063 135 V HN 0.668 nan 8.190 nan 0.000 0.447 136 G N -0.743 108.114 108.800 0.095 0.000 2.733 136 G HA2 0.877 4.837 3.960 -0.000 0.000 0.297 136 G HA3 0.877 4.837 3.960 -0.000 0.000 0.297 136 G C -0.494 174.459 174.900 0.088 0.000 1.422 136 G CA 0.024 45.173 45.100 0.082 0.000 0.942 136 G HN 1.704 nan 8.290 nan 0.000 0.510 137 G N -0.784 108.067 108.800 0.085 0.000 2.392 137 G HA2 0.810 4.769 3.960 -0.000 0.000 0.260 137 G HA3 0.810 4.769 3.960 -0.000 0.000 0.260 137 G C -0.448 174.507 174.900 0.092 0.000 1.226 137 G CA 0.911 46.072 45.100 0.101 0.000 0.913 137 G HN 1.729 nan 8.290 nan 0.000 0.483 138 T N -2.519 112.108 114.554 0.122 0.000 2.865 138 T HA 0.865 5.215 4.350 -0.000 0.000 0.294 138 T C -0.532 174.276 174.700 0.181 0.000 1.119 138 T CA 0.094 62.253 62.100 0.098 0.000 1.007 138 T CB 1.782 70.657 68.868 0.012 0.000 1.225 138 T HN 2.121 nan 8.240 nan 0.000 0.515 139 A N 0.967 123.878 122.820 0.152 0.000 2.330 139 A HA 0.744 5.063 4.320 -0.000 0.000 0.313 139 A C -0.577 177.056 177.584 0.080 0.000 1.124 139 A CA -0.767 51.372 52.037 0.170 0.000 0.774 139 A CB 1.159 20.289 19.000 0.218 0.000 1.198 139 A HN 0.792 nan 8.150 nan 0.000 0.465 140 Q N 0.553 120.385 119.800 0.054 0.000 2.377 140 Q HA 0.673 5.013 4.340 -0.000 0.000 0.271 140 Q C -1.384 174.611 176.000 -0.009 0.000 1.077 140 Q CA -0.869 54.938 55.803 0.007 0.000 0.820 140 Q CB 3.020 31.732 28.738 -0.044 0.000 1.347 140 Q HN 0.483 nan 8.270 nan 0.000 0.444 141 V N 2.211 122.119 119.914 -0.011 0.000 2.482 141 V HA 0.160 4.280 4.120 -0.000 0.000 0.295 141 V C -0.580 175.500 176.094 -0.023 0.000 1.026 141 V CA -0.513 61.774 62.300 -0.023 0.000 0.856 141 V CB 1.506 33.326 31.823 -0.005 0.000 1.001 141 V HN 0.930 nan 8.190 nan 0.000 0.424 142 D N 4.506 124.883 120.400 -0.038 0.000 2.705 142 D HA -0.163 4.477 4.640 -0.000 0.000 0.240 142 D C 1.303 177.588 176.300 -0.026 0.000 1.137 142 D CA 1.978 55.957 54.000 -0.035 0.000 0.677 142 D CB -1.026 39.758 40.800 -0.027 0.000 1.049 142 D HN 1.523 nan 8.370 nan 0.000 0.427 143 G N -0.086 108.698 108.800 -0.027 0.000 2.196 143 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.268 143 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.268 143 G C 0.393 175.270 174.900 -0.038 0.000 0.975 143 G CA 0.946 46.028 45.100 -0.031 0.000 0.648 143 G HN 0.622 nan 8.290 nan 0.000 0.538 144 K N -0.009 120.374 120.400 -0.028 0.000 2.164 144 K HA 0.579 4.899 4.320 -0.000 0.000 0.258 144 K C 0.156 176.746 176.600 -0.018 0.000 0.951 144 K CA -0.942 55.333 56.287 -0.020 0.000 0.844 144 K CB 2.676 35.174 32.500 -0.003 0.000 1.099 144 K HN -0.010 nan 8.250 nan 0.000 0.435 145 V N 3.797 123.700 119.914 -0.018 0.000 2.446 145 V HA -0.036 4.084 4.120 -0.000 0.000 0.276 145 V C 1.156 177.267 176.094 0.029 0.000 1.030 145 V CA 0.065 62.360 62.300 -0.008 0.000 1.033 145 V CB 0.714 32.527 31.823 -0.016 0.000 0.993 145 V HN 0.744 nan 8.190 nan 0.000 0.477 146 V N 2.137 122.084 119.914 0.055 0.000 3.644 146 V HA 0.770 4.890 4.120 -0.000 0.000 0.267 146 V C 0.586 176.765 176.094 0.141 0.000 1.277 146 V CA 0.698 63.059 62.300 0.101 0.000 1.096 146 V CB 0.042 31.934 31.823 0.116 0.000 0.828 146 V HN 0.950 nan 8.190 nan 0.000 0.446 147 A N -0.135 122.743 122.820 0.097 0.000 2.594 147 A HA 0.768 5.088 4.320 -0.000 0.000 0.296 147 A C -1.184 176.397 177.584 -0.005 0.000 1.056 147 A CA -0.662 51.403 52.037 0.047 0.000 0.693 147 A CB 1.312 20.398 19.000 0.145 0.000 1.278 147 A HN 0.420 nan 8.150 nan 0.000 0.408 148 E N -0.089 120.056 120.200 -0.092 0.000 2.266 148 E HA 0.762 5.112 4.350 -0.000 0.000 0.268 148 E C -0.504 176.038 176.600 -0.096 0.000 0.879 148 E CA -0.743 55.623 56.400 -0.058 0.000 0.762 148 E CB 2.464 32.132 29.700 -0.054 0.000 1.199 148 E HN 1.363 nan 8.360 nan 0.000 0.422 149 A N 2.151 124.957 122.820 -0.024 0.000 2.605 149 A HA 0.571 4.891 4.320 -0.000 0.000 0.294 149 A C -1.606 176.001 177.584 0.038 0.000 1.062 149 A CA -0.680 51.350 52.037 -0.012 0.000 0.682 149 A CB 1.921 20.928 19.000 0.012 0.000 1.278 149 A HN 0.633 nan 8.150 nan 0.000 0.410 150 E N 0.403 120.633 120.200 0.050 0.000 2.256 150 E HA 0.666 5.015 4.350 -0.000 0.000 0.268 150 E C -1.598 175.069 176.600 0.111 0.000 0.877 150 E CA -0.633 55.810 56.400 0.071 0.000 0.757 150 E CB 1.585 31.315 29.700 0.051 0.000 1.183 150 E HN 1.091 nan 8.360 nan 0.000 0.418 151 L N 1.207 122.509 121.223 0.132 0.000 2.540 151 L HA 0.675 5.014 4.340 -0.000 0.000 0.256 151 L C -1.651 175.306 176.870 0.144 0.000 1.001 151 L CA -0.865 54.090 54.840 0.192 0.000 0.843 151 L CB 1.930 44.173 42.059 0.306 0.000 1.436 151 L HN 0.385 nan 8.230 nan 0.000 0.410 152 K N 1.430 121.931 120.400 0.167 0.000 2.463 152 K HA 0.911 5.231 4.320 -0.000 0.000 0.255 152 K C -1.431 175.234 176.600 0.108 0.000 0.942 152 K CA -0.331 56.034 56.287 0.130 0.000 0.814 152 K CB 1.854 34.428 32.500 0.123 0.000 1.122 152 K HN 1.079 nan 8.250 nan 0.000 0.425 153 A N 4.230 127.084 122.820 0.056 0.000 2.384 153 A HA 0.722 5.042 4.320 -0.000 0.000 0.312 153 A C -1.291 176.365 177.584 0.121 0.000 1.113 153 A CA -0.929 51.110 52.037 0.004 0.000 0.779 153 A CB 1.601 20.481 19.000 -0.200 0.000 1.307 153 A HN 0.784 nan 8.150 nan 0.000 0.436 154 M N 1.937 121.625 119.600 0.147 0.000 2.393 154 M HA 0.569 5.049 4.480 -0.000 0.000 0.316 154 M C -1.736 174.686 176.300 0.203 0.000 1.087 154 M CA -0.563 54.854 55.300 0.195 0.000 0.937 154 M CB 1.051 33.764 32.600 0.189 0.000 1.668 154 M HN 0.648 nan 8.290 nan 0.000 0.438 155 I N 3.741 124.433 120.570 0.203 0.000 2.396 155 I HA 0.632 4.802 4.170 -0.000 0.000 0.292 155 I C -0.221 176.038 176.117 0.236 0.000 0.999 155 I CA -0.375 61.044 61.300 0.199 0.000 1.310 155 I CB 1.615 39.745 38.000 0.217 0.000 1.404 155 I HN 0.828 nan 8.210 nan 0.000 0.496 156 A N 4.944 127.896 122.820 0.220 0.000 2.572 156 A HA 0.556 4.875 4.320 -0.000 0.000 0.295 156 A C -0.959 176.713 177.584 0.147 0.000 1.072 156 A CA -0.635 51.533 52.037 0.219 0.000 0.691 156 A CB 1.649 20.840 19.000 0.319 0.000 1.291 156 A HN 0.625 nan 8.150 nan 0.000 0.404 157 E N 1.098 121.369 120.200 0.118 0.000 2.316 157 E HA 0.311 4.660 4.350 -0.000 0.000 0.275 157 E C -0.061 176.570 176.600 0.053 0.000 1.029 157 E CA 0.031 56.464 56.400 0.054 0.000 0.871 157 E CB 0.314 30.038 29.700 0.041 0.000 1.022 157 E HN 0.447 nan 8.360 nan 0.000 0.418 158 R N 3.636 124.142 120.500 0.011 0.000 2.484 158 R HA 0.095 4.434 4.340 -0.000 0.000 0.293 158 R C 0.220 176.530 176.300 0.017 0.000 1.023 158 R CA 0.509 56.614 56.100 0.010 0.000 1.037 158 R CB 0.222 30.505 30.300 -0.029 0.000 0.951 158 R HN 0.711 nan 8.270 nan 0.000 0.418 159 E N 0.000 120.221 120.200 0.035 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.415 56.400 0.025 0.000 0.976 159 E CB 0.000 29.719 29.700 0.031 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440