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 1if4_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD 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 0.000 175.420 175.328 0.154 0.000 0.993 3 H CA 0.000 56.082 56.048 0.057 0.000 1.023 3 H CB 0.000 29.777 29.762 0.024 0.000 1.292 4 H N -1.097 117.996 119.070 0.039 0.000 2.951 4 H HA 0.327 4.838 4.556 -0.076 0.000 0.292 4 H C -0.861 174.471 175.328 0.007 0.000 1.412 4 H CA -0.357 55.679 56.048 -0.020 0.000 1.206 4 H CB 0.383 30.024 29.762 -0.202 0.000 1.862 4 H HN 0.184 nan 8.280 nan 0.000 0.502 5 W N 2.727 123.783 121.300 -0.406 0.000 2.079 5 W HA 0.577 5.208 4.660 -0.048 0.000 0.354 5 W C -0.387 176.053 176.519 -0.132 0.000 1.302 5 W CA 0.335 57.518 57.345 -0.270 0.000 1.281 5 W CB -0.281 28.807 29.460 -0.620 0.000 1.165 5 W HN 0.809 nan 8.180 nan 0.000 0.603 6 G N 0.578 109.483 108.800 0.175 0.000 2.588 6 G HA2 0.392 4.301 3.960 -0.085 0.000 0.281 6 G HA3 0.392 4.301 3.960 -0.085 0.000 0.281 6 G C -1.859 173.075 174.900 0.056 0.000 1.223 6 G CA -0.713 44.349 45.100 -0.063 0.000 0.871 6 G HN 0.471 nan 8.290 nan 0.000 0.492 7 Y N 0.587 120.905 120.300 0.031 0.000 2.675 7 Y HA 0.448 4.941 4.550 -0.096 0.000 0.248 7 Y C 1.546 177.395 175.900 -0.085 0.000 1.161 7 Y CA -0.135 57.981 58.100 0.027 0.000 1.203 7 Y CB 1.090 39.554 38.460 0.007 0.000 1.262 7 Y HN 0.682 nan 8.280 nan 0.000 0.544 8 G N 0.031 108.839 108.800 0.013 0.000 2.588 8 G HA2 0.079 3.989 3.960 -0.085 0.000 0.281 8 G HA3 0.079 3.989 3.960 -0.085 0.000 0.281 8 G C 1.006 175.888 174.900 -0.030 0.000 1.236 8 G CA -0.286 44.810 45.100 -0.007 0.000 0.969 8 G HN -0.053 nan 8.290 nan 0.000 0.504 9 K N -0.568 119.801 120.400 -0.052 0.000 2.063 9 K HA -0.138 4.131 4.320 -0.085 0.000 0.208 9 K C 2.038 178.464 176.600 -0.289 0.000 1.048 9 K CA 1.643 57.828 56.287 -0.169 0.000 0.928 9 K CB -0.378 31.979 32.500 -0.238 0.000 0.713 9 K HN 0.655 nan 8.250 nan 0.000 0.442 10 H N -0.614 118.415 119.070 -0.068 0.000 2.548 10 H HA 0.054 4.558 4.556 -0.087 0.000 0.265 10 H C 0.546 175.540 175.328 -0.557 0.000 0.969 10 H CA 0.955 56.863 56.048 -0.233 0.000 1.155 10 H CB 0.247 29.937 29.762 -0.119 0.000 1.394 10 H HN 0.350 nan 8.280 nan 0.000 0.570 11 N N -0.694 117.857 118.700 -0.249 0.000 2.217 11 N HA 0.093 4.782 4.740 -0.085 0.000 0.239 11 N C 0.604 176.188 175.510 0.124 0.000 1.330 11 N CA 0.198 53.174 53.050 -0.124 0.000 0.838 11 N CB -0.158 38.335 38.487 0.010 0.000 1.287 11 N HN 0.148 nan 8.380 nan 0.000 0.498 12 G N 1.496 110.312 108.800 0.026 0.000 2.611 12 G HA2 0.269 4.178 3.960 -0.085 0.000 0.273 12 G HA3 0.269 4.178 3.960 -0.085 0.000 0.273 12 G C -1.470 173.122 174.900 -0.514 0.000 1.305 12 G CA -0.978 44.090 45.100 -0.053 0.000 1.010 12 G HN -0.069 nan 8.290 nan 0.000 0.509 13 P HA -0.143 nan 4.420 nan 0.000 0.217 13 P C 1.751 178.552 177.300 -0.831 0.000 1.151 13 P CA 1.618 63.673 63.100 -1.740 0.000 0.849 13 P CB 0.132 31.158 31.700 -1.123 0.000 0.787 14 E N -1.420 118.540 120.200 -0.400 0.000 2.515 14 E HA -0.198 4.101 4.350 -0.085 0.000 0.201 14 E C 1.033 177.562 176.600 -0.118 0.000 1.071 14 E CA 1.224 57.500 56.400 -0.208 0.000 0.880 14 E CB -0.957 28.622 29.700 -0.201 0.000 0.828 14 E HN 0.516 nan 8.360 nan 0.000 0.540 15 H N -1.770 117.236 119.070 -0.107 0.000 3.046 15 H HA 0.069 4.576 4.556 -0.082 0.000 0.262 15 H C 0.922 176.292 175.328 0.070 0.000 1.044 15 H CA -0.180 55.859 56.048 -0.015 0.000 1.209 15 H CB 0.097 29.880 29.762 0.036 0.000 1.507 15 H HN 0.166 nan 8.280 nan 0.000 0.507 16 W N 2.075 123.437 121.300 0.102 0.000 2.364 16 W HA -0.160 4.452 4.660 -0.080 0.000 0.281 16 W C 2.352 178.936 176.519 0.108 0.000 1.219 16 W CA 1.457 58.861 57.345 0.099 0.000 1.220 16 W CB -1.233 28.221 29.460 -0.010 0.000 1.127 16 W HN 0.569 nan 8.180 nan 0.000 0.556 17 H N -0.687 118.543 119.070 0.267 0.000 2.456 17 H HA -0.026 4.480 4.556 -0.084 0.000 0.296 17 H C 1.842 177.233 175.328 0.105 0.000 1.079 17 H CA 1.831 57.976 56.048 0.160 0.000 1.322 17 H CB -0.670 29.138 29.762 0.076 0.000 1.388 17 H HN 0.026 nan 8.280 nan 0.000 0.538 18 K N -0.046 120.051 120.400 -0.505 0.000 2.097 18 K HA -0.111 4.158 4.320 -0.085 0.000 0.206 18 K C 1.049 177.543 176.600 -0.176 0.000 1.049 18 K CA 1.619 57.712 56.287 -0.324 0.000 0.933 18 K CB 0.163 32.497 32.500 -0.277 0.000 0.717 18 K HN 0.523 nan 8.250 nan 0.000 0.442 19 D N -1.286 118.988 120.400 -0.211 0.000 2.454 19 D HA 0.051 4.640 4.640 -0.085 0.000 0.214 19 D C -0.498 175.346 176.300 -0.760 0.000 1.088 19 D CA 0.356 54.065 54.000 -0.484 0.000 0.855 19 D CB 0.631 41.050 40.800 -0.635 0.000 1.025 19 D HN 0.014 nan 8.370 nan 0.000 0.502 20 F N 0.630 120.565 119.950 -0.026 0.000 2.564 20 F HA 0.316 4.791 4.527 -0.087 0.000 0.361 20 F C -1.907 173.912 175.800 0.031 0.000 1.161 20 F CA -2.034 55.950 58.000 -0.027 0.000 1.198 20 F CB 1.707 40.652 39.000 -0.092 0.000 1.424 20 F HN -0.252 nan 8.300 nan 0.000 0.517 21 P HA -0.220 nan 4.420 nan 0.000 0.218 21 P C 2.003 179.376 177.300 0.121 0.000 1.146 21 P CA 1.115 64.282 63.100 0.112 0.000 0.813 21 P CB 0.307 32.041 31.700 0.058 0.000 0.778 22 I N -0.401 120.245 120.570 0.126 0.000 2.567 22 I HA -0.201 3.918 4.170 -0.085 0.000 0.257 22 I C 1.936 178.116 176.117 0.106 0.000 1.184 22 I CA 0.734 62.094 61.300 0.100 0.000 1.451 22 I CB -0.890 37.162 38.000 0.087 0.000 1.089 22 I HN -0.140 nan 8.210 nan 0.000 0.441 23 A N -0.240 122.670 122.820 0.150 0.000 2.032 23 A HA -0.244 4.025 4.320 -0.085 0.000 0.221 23 A C 2.126 179.766 177.584 0.094 0.000 1.165 23 A CA 1.684 53.811 52.037 0.151 0.000 0.645 23 A CB -0.528 18.615 19.000 0.239 0.000 0.807 23 A HN 0.491 nan 8.150 nan 0.000 0.453 24 K N -0.135 120.310 120.400 0.074 0.000 2.493 24 K HA 0.227 4.496 4.320 -0.085 0.000 0.207 24 K C 0.963 177.580 176.600 0.028 0.000 1.033 24 K CA 0.063 56.365 56.287 0.025 0.000 1.161 24 K CB 0.363 32.858 32.500 -0.009 0.000 0.873 24 K HN 0.429 nan 8.250 nan 0.000 0.491 25 G N 0.745 109.572 108.800 0.046 0.000 2.570 25 G HA2 -0.082 3.828 3.960 -0.085 0.000 0.276 25 G HA3 -0.082 3.828 3.960 -0.085 0.000 0.276 25 G C 0.422 175.347 174.900 0.041 0.000 1.346 25 G CA -0.163 44.964 45.100 0.044 0.000 1.034 25 G HN 0.124 nan 8.290 nan 0.000 0.512 26 E N -1.098 119.129 120.200 0.045 0.000 2.340 26 E HA 0.046 4.345 4.350 -0.085 0.000 0.194 26 E C 1.533 178.175 176.600 0.069 0.000 0.996 26 E CA 0.307 56.735 56.400 0.047 0.000 0.869 26 E CB 0.178 29.903 29.700 0.041 0.000 0.835 26 E HN 0.517 nan 8.360 nan 0.000 0.493 27 R N 0.213 120.765 120.500 0.087 0.000 2.835 27 R HA 0.330 4.619 4.340 -0.085 0.000 0.290 27 R C -0.447 175.946 176.300 0.155 0.000 1.410 27 R CA -0.558 55.620 56.100 0.130 0.000 1.590 27 R CB 0.452 30.829 30.300 0.128 0.000 1.288 27 R HN -0.153 nan 8.270 nan 0.000 0.637 28 Q N 0.838 120.720 119.800 0.135 0.000 2.221 28 Q HA 0.446 4.736 4.340 -0.085 0.000 0.242 28 Q C -0.467 175.625 176.000 0.154 0.000 0.940 28 Q CA -0.380 55.502 55.803 0.132 0.000 0.896 28 Q CB 2.256 31.045 28.738 0.084 0.000 1.226 28 Q HN 0.411 nan 8.270 nan 0.000 0.463 29 S N 1.684 117.465 115.700 0.135 0.000 2.599 29 S HA 0.687 5.106 4.470 -0.085 0.000 0.294 29 S C -2.411 172.155 174.600 -0.057 0.000 1.094 29 S CA -1.111 57.103 58.200 0.024 0.000 0.931 29 S CB 2.194 65.404 63.200 0.016 0.000 1.093 29 S HN 0.448 nan 8.310 nan 0.000 0.488 30 P HA 0.569 nan 4.420 nan 0.000 0.284 30 P C -1.018 176.074 177.300 -0.348 0.000 1.292 30 P CA -0.520 62.230 63.100 -0.585 0.000 0.800 30 P CB 0.826 31.967 31.700 -0.931 0.000 1.188 31 V N -3.703 115.974 119.914 -0.394 0.000 3.102 31 V HA 0.587 4.656 4.120 -0.085 0.000 0.312 31 V C -0.855 175.113 176.094 -0.210 0.000 1.135 31 V CA -1.084 61.048 62.300 -0.278 0.000 1.022 31 V CB 1.536 33.122 31.823 -0.395 0.000 1.056 31 V HN 0.447 nan 8.190 nan 0.000 0.436 32 D N 1.655 121.950 120.400 -0.175 0.000 2.277 32 D HA 0.352 4.942 4.640 -0.085 0.000 0.249 32 D C -0.155 176.024 176.300 -0.201 0.000 1.134 32 D CA -0.447 53.468 54.000 -0.142 0.000 0.863 32 D CB 0.911 41.643 40.800 -0.113 0.000 1.143 32 D HN 0.574 nan 8.370 nan 0.000 0.458 33 I N 4.059 124.488 120.570 -0.235 0.000 2.294 33 I HA 0.084 4.204 4.170 -0.085 0.000 0.295 33 I C 0.400 176.314 176.117 -0.338 0.000 1.098 33 I CA -0.168 60.898 61.300 -0.388 0.000 1.277 33 I CB 0.267 37.847 38.000 -0.699 0.000 1.434 33 I HN 0.498 nan 8.210 nan 0.000 0.498 34 D N 6.027 126.280 120.400 -0.246 0.000 2.402 34 D HA 0.008 4.597 4.640 -0.085 0.000 0.235 34 D C 1.498 177.688 176.300 -0.183 0.000 1.226 34 D CA -0.022 53.880 54.000 -0.163 0.000 0.918 34 D CB 1.142 41.891 40.800 -0.086 0.000 1.043 34 D HN 0.649 nan 8.370 nan 0.000 0.506 35 T N 1.466 115.881 114.554 -0.231 0.000 2.822 35 T HA -0.224 4.076 4.350 -0.085 0.000 0.270 35 T C 1.414 175.995 174.700 -0.198 0.000 1.064 35 T CA 1.080 63.066 62.100 -0.189 0.000 1.131 35 T CB -0.234 68.534 68.868 -0.168 0.000 0.858 35 T HN 0.488 nan 8.240 nan 0.000 0.483 36 H N 0.683 119.765 119.070 0.020 0.000 2.551 36 H HA 0.196 4.702 4.556 -0.084 0.000 0.266 36 H C 1.468 176.800 175.328 0.008 0.000 0.977 36 H CA 1.224 57.284 56.048 0.020 0.000 1.163 36 H CB 0.082 29.850 29.762 0.010 0.000 1.381 36 H HN 0.496 nan 8.280 nan 0.000 0.581 37 T N -0.581 114.013 114.554 0.067 0.000 3.010 37 T HA 0.313 4.612 4.350 -0.085 0.000 0.257 37 T C 1.028 175.738 174.700 0.018 0.000 1.020 37 T CA -0.001 62.122 62.100 0.038 0.000 0.938 37 T CB 0.458 69.336 68.868 0.016 0.000 1.049 37 T HN 0.280 nan 8.240 nan 0.000 0.522 38 A N 2.048 124.875 122.820 0.012 0.000 2.450 38 A HA 0.467 4.737 4.320 -0.085 0.000 0.255 38 A C 0.249 177.859 177.584 0.044 0.000 1.096 38 A CA -0.278 51.777 52.037 0.030 0.000 0.778 38 A CB 0.171 19.213 19.000 0.070 0.000 1.031 38 A HN 0.304 nan 8.150 nan 0.000 0.494 39 K N 2.588 123.011 120.400 0.039 0.000 2.276 39 K HA 0.225 4.494 4.320 -0.085 0.000 0.285 39 K C -0.835 175.774 176.600 0.014 0.000 1.062 39 K CA -0.407 55.902 56.287 0.036 0.000 0.918 39 K CB 0.288 32.802 32.500 0.023 0.000 1.055 39 K HN 0.662 nan 8.250 nan 0.000 0.477 40 Y N 3.998 124.252 120.300 -0.076 0.000 2.650 40 Y HA -0.001 4.498 4.550 -0.085 0.000 0.331 40 Y C -0.502 175.351 175.900 -0.078 0.000 1.165 40 Y CA 0.200 58.227 58.100 -0.122 0.000 1.473 40 Y CB 0.483 38.876 38.460 -0.111 0.000 1.224 40 Y HN 0.565 nan 8.280 nan 0.000 0.533 41 D N 9.511 129.453 120.400 -0.764 0.000 2.462 41 D HA 0.239 4.828 4.640 -0.085 0.000 0.249 41 D C -1.969 173.866 176.300 -0.774 0.000 1.117 41 D CA -2.398 51.264 54.000 -0.564 0.000 0.900 41 D CB 1.414 42.051 40.800 -0.271 0.000 1.039 41 D HN 0.390 nan 8.370 nan 0.000 0.516 42 P HA -0.133 nan 4.420 nan 0.000 0.223 42 P C 0.884 178.069 177.300 -0.193 0.000 1.144 42 P CA 0.673 63.512 63.100 -0.434 0.000 0.783 42 P CB 0.226 31.891 31.700 -0.059 0.000 0.771 43 S N -1.510 114.088 115.700 -0.169 0.000 2.558 43 S HA 0.087 4.506 4.470 -0.085 0.000 0.217 43 S C 0.938 175.496 174.600 -0.070 0.000 0.975 43 S CA -0.330 57.819 58.200 -0.086 0.000 0.912 43 S CB -0.970 62.194 63.200 -0.060 0.000 0.776 43 S HN 0.051 nan 8.310 nan 0.000 0.526 44 L N 2.047 123.205 121.223 -0.107 0.000 2.416 44 L HA 0.324 4.613 4.340 -0.085 0.000 0.272 44 L C 0.227 177.098 176.870 0.002 0.000 1.161 44 L CA -0.348 54.471 54.840 -0.034 0.000 0.845 44 L CB 0.596 42.616 42.059 -0.065 0.000 1.119 44 L HN 0.053 nan 8.230 nan 0.000 0.464 45 K N 4.298 124.728 120.400 0.051 0.000 2.109 45 K HA 0.435 4.704 4.320 -0.085 0.000 0.243 45 K C -2.303 174.361 176.600 0.108 0.000 1.006 45 K CA -1.339 54.977 56.287 0.049 0.000 0.917 45 K CB 0.261 32.774 32.500 0.021 0.000 1.081 45 K HN 0.291 nan 8.250 nan 0.000 0.468 46 P HA 0.090 nan 4.420 nan 0.000 0.274 46 P C -0.494 176.830 177.300 0.041 0.000 1.231 46 P CA -0.222 62.938 63.100 0.099 0.000 0.790 46 P CB 0.549 32.275 31.700 0.043 0.000 0.951 47 L N 1.122 122.356 121.223 0.018 0.000 2.467 47 L HA 0.164 4.453 4.340 -0.085 0.000 0.270 47 L C 1.106 177.904 176.870 -0.120 0.000 1.205 47 L CA 0.365 55.126 54.840 -0.132 0.000 0.828 47 L CB 0.370 42.298 42.059 -0.219 0.000 1.101 47 L HN 0.420 nan 8.230 nan 0.000 0.479 48 S N 1.786 117.393 115.700 -0.156 0.000 2.653 48 S HA 0.421 4.840 4.470 -0.085 0.000 0.272 48 S C -0.718 173.762 174.600 -0.201 0.000 1.221 48 S CA -0.618 57.497 58.200 -0.142 0.000 1.149 48 S CB 0.633 63.772 63.200 -0.103 0.000 1.029 48 S HN 0.268 nan 8.310 nan 0.000 0.481 49 V N 4.703 124.465 119.914 -0.254 0.000 2.318 49 V HA 0.429 4.498 4.120 -0.085 0.000 0.271 49 V C 0.075 175.949 176.094 -0.367 0.000 1.030 49 V CA -0.444 61.601 62.300 -0.425 0.000 0.844 49 V CB 1.116 32.620 31.823 -0.531 0.000 1.015 49 V HN 0.797 nan 8.190 nan 0.000 0.460 50 S N 5.053 120.593 115.700 -0.266 0.000 2.516 50 S HA 0.461 4.881 4.470 -0.085 0.000 0.268 50 S C -0.312 174.347 174.600 0.097 0.000 1.251 50 S CA -0.352 57.796 58.200 -0.088 0.000 1.153 50 S CB 0.160 63.340 63.200 -0.033 0.000 1.009 50 S HN 0.641 nan 8.310 nan 0.000 0.479 51 Y N 1.754 122.041 120.300 -0.022 0.000 2.636 51 Y HA 0.144 4.644 4.550 -0.082 0.000 0.260 51 Y C 1.741 177.638 175.900 -0.005 0.000 1.177 51 Y CA -1.610 56.478 58.100 -0.020 0.000 1.209 51 Y CB -0.278 38.163 38.460 -0.032 0.000 1.166 51 Y HN 0.613 nan 8.280 nan 0.000 0.531 52 D N -0.933 119.546 120.400 0.132 0.000 2.224 52 D HA -0.135 4.454 4.640 -0.085 0.000 0.205 52 D C 0.659 177.001 176.300 0.069 0.000 0.965 52 D CA 0.940 54.987 54.000 0.079 0.000 0.852 52 D CB 0.210 41.036 40.800 0.043 0.000 0.947 52 D HN 0.222 nan 8.370 nan 0.000 0.494 53 Q N 0.519 120.364 119.800 0.076 0.000 2.201 53 Q HA 0.361 4.651 4.340 -0.085 0.000 0.236 53 Q C -0.022 176.030 176.000 0.087 0.000 0.857 53 Q CA -0.310 55.533 55.803 0.066 0.000 1.025 53 Q CB 0.967 29.736 28.738 0.053 0.000 1.124 53 Q HN 0.307 nan 8.270 nan 0.000 0.473 54 A N 1.069 123.952 122.820 0.104 0.000 2.520 54 A HA 0.290 4.559 4.320 -0.085 0.000 0.245 54 A C 0.064 177.785 177.584 0.228 0.000 1.072 54 A CA 0.436 52.563 52.037 0.149 0.000 0.761 54 A CB 0.216 19.272 19.000 0.094 0.000 1.004 54 A HN 0.107 nan 8.150 nan 0.000 0.499 55 T N 2.706 117.442 114.554 0.303 0.000 2.864 55 T HA 0.457 4.756 4.350 -0.085 0.000 0.310 55 T C 0.186 174.986 174.700 0.167 0.000 1.040 55 T CA -0.235 61.990 62.100 0.207 0.000 0.977 55 T CB 0.625 69.569 68.868 0.127 0.000 0.976 55 T HN 0.856 nan 8.240 nan 0.000 0.459 56 S N 3.250 118.927 115.700 -0.038 0.000 2.584 56 S HA 0.574 4.993 4.470 -0.085 0.000 0.273 56 S C 0.833 175.306 174.600 -0.211 0.000 1.311 56 S CA -0.919 56.991 58.200 -0.483 0.000 1.034 56 S CB 1.046 64.003 63.200 -0.404 0.000 0.939 56 S HN 0.582 nan 8.310 nan 0.000 0.513 57 L N 0.672 121.763 121.223 -0.220 0.000 2.588 57 L HA 0.419 4.708 4.340 -0.085 0.000 0.194 57 L C 1.004 177.844 176.870 -0.050 0.000 1.070 57 L CA -0.160 54.624 54.840 -0.093 0.000 0.852 57 L CB -0.073 41.946 42.059 -0.067 0.000 1.199 57 L HN 0.859 nan 8.230 nan 0.000 0.486 58 R N -0.255 120.201 120.500 -0.072 0.000 2.747 58 R HA 0.614 4.903 4.340 -0.085 0.000 0.272 58 R C -1.621 174.618 176.300 -0.102 0.000 1.032 58 R CA -0.743 55.341 56.100 -0.027 0.000 0.896 58 R CB 2.068 32.345 30.300 -0.037 0.000 1.253 58 R HN -0.028 nan 8.270 nan 0.000 0.461 59 I N 2.109 122.601 120.570 -0.130 0.000 2.545 59 I HA 0.593 4.713 4.170 -0.085 0.000 0.292 59 I C -1.452 174.574 176.117 -0.152 0.000 1.040 59 I CA -1.294 59.865 61.300 -0.236 0.000 1.068 59 I CB 1.931 39.622 38.000 -0.515 0.000 1.251 59 I HN 0.741 nan 8.210 nan 0.000 0.424 60 L N 5.198 126.360 121.223 -0.101 0.000 2.415 60 L HA 0.669 4.958 4.340 -0.085 0.000 0.256 60 L C -1.797 175.072 176.870 -0.001 0.000 1.010 60 L CA -0.811 53.992 54.840 -0.061 0.000 0.826 60 L CB 2.045 44.072 42.059 -0.053 0.000 1.405 60 L HN 0.542 nan 8.230 nan 0.000 0.410 61 N N 1.678 120.372 118.700 -0.009 0.000 2.424 61 N HA 0.269 4.959 4.740 -0.085 0.000 0.271 61 N C -0.693 174.810 175.510 -0.011 0.000 0.985 61 N CA -0.429 52.639 53.050 0.029 0.000 0.921 61 N CB 1.178 39.667 38.487 0.003 0.000 1.149 61 N HN 0.875 nan 8.380 nan 0.000 0.492 62 N N 2.902 121.597 118.700 -0.009 0.000 2.238 62 N HA 0.186 4.875 4.740 -0.085 0.000 0.222 62 N C 0.958 176.320 175.510 -0.247 0.000 1.133 62 N CA 0.182 53.185 53.050 -0.077 0.000 0.854 62 N CB 0.020 38.500 38.487 -0.011 0.000 1.041 62 N HN 0.704 nan 8.380 nan 0.000 0.510 63 G N -0.150 108.541 108.800 -0.181 0.000 2.205 63 G HA2 -0.368 3.541 3.960 -0.085 0.000 0.261 63 G HA3 -0.368 3.541 3.960 -0.085 0.000 0.261 63 G C 0.650 175.407 174.900 -0.238 0.000 0.980 63 G CA 0.832 45.778 45.100 -0.256 0.000 0.632 63 G HN 0.631 nan 8.290 nan 0.000 0.533 64 H N -0.419 118.729 119.070 0.130 0.000 2.800 64 H HA 0.674 5.212 4.556 -0.030 0.000 0.257 64 H C 1.215 176.653 175.328 0.183 0.000 0.967 64 H CA 0.896 57.077 56.048 0.223 0.000 1.192 64 H CB 0.815 30.668 29.762 0.151 0.000 1.441 64 H HN 1.023 nan 8.280 nan 0.000 0.461 65 A N 0.494 123.419 122.820 0.175 0.000 2.552 65 A HA 0.464 4.733 4.320 -0.085 0.000 0.308 65 A C -1.871 175.813 177.584 0.166 0.000 1.114 65 A CA -0.782 51.306 52.037 0.086 0.000 0.610 65 A CB 0.186 19.148 19.000 -0.064 0.000 1.402 65 A HN 0.195 nan 8.150 nan 0.000 0.563 66 F N 0.241 120.280 119.950 0.149 0.000 2.482 66 F HA 0.771 5.236 4.527 -0.103 0.000 0.331 66 F C -0.538 175.282 175.800 0.033 0.000 1.115 66 F CA -0.783 57.232 58.000 0.024 0.000 0.955 66 F CB 1.289 40.240 39.000 -0.081 0.000 1.136 66 F HN 0.496 nan 8.300 nan 0.000 0.452 67 N N 2.264 121.021 118.700 0.094 0.000 2.321 67 N HA 0.588 5.277 4.740 -0.085 0.000 0.299 67 N C -1.650 173.771 175.510 -0.149 0.000 1.048 67 N CA -1.088 51.948 53.050 -0.023 0.000 0.836 67 N CB 2.802 41.273 38.487 -0.028 0.000 1.269 67 N HN 0.424 nan 8.380 nan 0.000 0.486 68 V N 2.028 121.702 119.914 -0.401 0.000 2.370 68 V HA 0.196 4.265 4.120 -0.085 0.000 0.279 68 V C -0.041 175.810 176.094 -0.406 0.000 1.029 68 V CA -0.424 61.538 62.300 -0.564 0.000 0.870 68 V CB 1.010 32.195 31.823 -1.062 0.000 0.984 68 V HN 0.665 nan 8.190 nan 0.000 0.451 69 E N 3.917 123.932 120.200 -0.308 0.000 2.214 69 E HA 0.626 4.925 4.350 -0.085 0.000 0.274 69 E C -1.415 175.003 176.600 -0.303 0.000 0.977 69 E CA -0.390 55.920 56.400 -0.150 0.000 0.827 69 E CB 1.875 31.518 29.700 -0.096 0.000 1.130 69 E HN 0.481 nan 8.360 nan 0.000 0.394 70 F N 0.365 120.309 119.950 -0.010 0.000 2.579 70 F HA 0.171 4.648 4.527 -0.084 0.000 0.324 70 F C 0.134 175.958 175.800 0.040 0.000 1.058 70 F CA -1.132 56.884 58.000 0.026 0.000 0.944 70 F CB 1.261 40.274 39.000 0.021 0.000 1.245 70 F HN 0.292 nan 8.300 nan 0.000 0.477 71 D N 1.513 122.045 120.400 0.220 0.000 2.344 71 D HA 0.075 4.664 4.640 -0.085 0.000 0.253 71 D C -0.091 176.322 176.300 0.187 0.000 1.255 71 D CA -0.135 53.959 54.000 0.157 0.000 0.894 71 D CB 0.289 41.157 40.800 0.114 0.000 1.067 71 D HN 0.520 nan 8.370 nan 0.000 0.492 72 D N 1.364 121.890 120.400 0.210 0.000 2.615 72 D HA -0.041 4.549 4.640 -0.085 0.000 0.236 72 D C 0.566 177.028 176.300 0.270 0.000 1.233 72 D CA -0.254 53.899 54.000 0.255 0.000 0.829 72 D CB -0.328 40.722 40.800 0.415 0.000 1.024 72 D HN 0.198 nan 8.370 nan 0.000 0.490 73 S N -1.277 114.533 115.700 0.185 0.000 2.562 73 S HA 0.071 4.490 4.470 -0.085 0.000 0.221 73 S C 0.717 175.396 174.600 0.131 0.000 0.975 73 S CA -0.083 58.215 58.200 0.165 0.000 0.918 73 S CB 0.084 63.352 63.200 0.113 0.000 0.772 73 S HN 0.283 nan 8.310 nan 0.000 0.531 74 Q N 0.018 119.882 119.800 0.106 0.000 2.462 74 Q HA 0.294 4.583 4.340 -0.085 0.000 0.285 74 Q C -1.749 174.270 176.000 0.031 0.000 1.035 74 Q CA -0.823 55.018 55.803 0.062 0.000 0.799 74 Q CB 1.408 30.178 28.738 0.054 0.000 1.452 74 Q HN 0.013 nan 8.270 nan 0.000 0.404 75 D N 1.906 122.307 120.400 0.002 0.000 2.941 75 D HA -0.032 4.557 4.640 -0.085 0.000 0.236 75 D C 0.931 177.236 176.300 0.009 0.000 1.147 75 D CA 0.505 54.492 54.000 -0.021 0.000 0.975 75 D CB 0.116 40.894 40.800 -0.036 0.000 1.162 75 D HN 0.397 nan 8.370 nan 0.000 0.444 76 K N -0.677 119.740 120.400 0.029 0.000 2.137 76 K HA 0.162 4.431 4.320 -0.085 0.000 0.202 76 K C 0.604 177.243 176.600 0.065 0.000 1.052 76 K CA 0.199 56.515 56.287 0.049 0.000 0.961 76 K CB 0.613 33.151 32.500 0.065 0.000 0.741 76 K HN 0.023 nan 8.250 nan 0.000 0.452 77 A N 2.068 124.922 122.820 0.058 0.000 2.410 77 A HA 0.532 4.801 4.320 -0.085 0.000 0.289 77 A C -0.670 177.015 177.584 0.169 0.000 1.200 77 A CA -0.744 51.364 52.037 0.118 0.000 0.751 77 A CB 1.204 20.141 19.000 -0.104 0.000 1.161 77 A HN 0.214 nan 8.150 nan 0.000 0.459 78 V N 0.343 120.390 119.914 0.222 0.000 3.074 78 V HA 0.922 4.992 4.120 -0.085 0.000 0.314 78 V C -1.042 175.117 176.094 0.108 0.000 1.117 78 V CA -1.063 61.335 62.300 0.163 0.000 1.014 78 V CB 1.775 33.619 31.823 0.036 0.000 1.057 78 V HN 0.931 nan 8.190 nan 0.000 0.438 79 L N 3.055 124.298 121.223 0.034 0.000 2.362 79 L HA 0.864 5.153 4.340 -0.085 0.000 0.275 79 L C -0.355 176.432 176.870 -0.139 0.000 0.998 79 L CA -0.112 54.616 54.840 -0.187 0.000 0.820 79 L CB 1.401 43.127 42.059 -0.554 0.000 1.270 79 L HN 1.103 nan 8.230 nan 0.000 0.415 80 K N 3.111 123.416 120.400 -0.158 0.000 2.533 80 K HA 0.925 5.195 4.320 -0.085 0.000 0.284 80 K C -0.101 176.417 176.600 -0.137 0.000 1.025 80 K CA -0.548 55.676 56.287 -0.105 0.000 0.900 80 K CB 1.100 33.567 32.500 -0.054 0.000 1.519 80 K HN 0.964 nan 8.250 nan 0.000 0.432 81 G N -0.415 108.327 108.800 -0.096 0.000 2.593 81 G HA2 0.135 4.044 3.960 -0.085 0.000 0.237 81 G HA3 0.135 4.044 3.960 -0.085 0.000 0.237 81 G C 0.604 175.432 174.900 -0.119 0.000 1.312 81 G CA 0.569 45.617 45.100 -0.086 0.000 0.896 81 G HN 1.792 nan 8.290 nan 0.000 0.574 82 G N -0.657 108.097 108.800 -0.077 0.000 2.622 82 G HA2 -0.075 3.834 3.960 -0.085 0.000 0.307 82 G HA3 -0.075 3.834 3.960 -0.085 0.000 0.307 82 G C -0.369 174.525 174.900 -0.010 0.000 1.226 82 G CA 1.781 46.844 45.100 -0.061 0.000 0.997 82 G HN 1.634 nan 8.290 nan 0.000 0.551 83 P HA 0.302 nan 4.420 nan 0.000 0.262 83 P C 0.482 177.745 177.300 -0.061 0.000 1.304 83 P CA 0.158 63.248 63.100 -0.017 0.000 0.859 83 P CB -0.031 31.673 31.700 0.007 0.000 1.310 84 L N 0.194 121.353 121.223 -0.107 0.000 2.360 84 L HA 0.485 4.774 4.340 -0.085 0.000 0.271 84 L C 0.223 177.103 176.870 0.016 0.000 1.057 84 L CA -0.528 54.266 54.840 -0.076 0.000 0.803 84 L CB 0.793 42.727 42.059 -0.207 0.000 1.207 84 L HN -0.242 nan 8.230 nan 0.000 0.445 85 D N 1.994 122.449 120.400 0.091 0.000 2.549 85 D HA 0.563 5.152 4.640 -0.085 0.000 0.251 85 D C 0.211 176.559 176.300 0.079 0.000 1.153 85 D CA 0.215 54.250 54.000 0.059 0.000 0.861 85 D CB 2.068 42.891 40.800 0.037 0.000 1.207 85 D HN 0.797 nan 8.370 nan 0.000 0.543 86 G N 1.748 110.566 108.800 0.030 0.000 2.483 86 G HA2 -0.101 3.808 3.960 -0.085 0.000 0.521 86 G HA3 -0.101 3.808 3.960 -0.085 0.000 0.521 86 G C -0.771 174.130 174.900 0.001 0.000 1.278 86 G CA -0.925 44.151 45.100 -0.040 0.000 0.965 86 G HN 0.388 nan 8.290 nan 0.000 0.504 87 T N 0.602 115.082 114.554 -0.124 0.000 2.829 87 T HA 0.645 4.945 4.350 -0.085 0.000 0.280 87 T C -1.251 173.317 174.700 -0.221 0.000 0.999 87 T CA -0.089 61.963 62.100 -0.080 0.000 0.983 87 T CB 1.296 70.095 68.868 -0.115 0.000 0.968 87 T HN 0.503 nan 8.240 nan 0.000 0.446 88 Y N 1.595 121.784 120.300 -0.186 0.000 2.328 88 Y HA 0.502 5.000 4.550 -0.086 0.000 0.336 88 Y C 0.570 176.371 175.900 -0.165 0.000 0.960 88 Y CA -1.087 56.897 58.100 -0.195 0.000 1.134 88 Y CB 1.263 39.642 38.460 -0.136 0.000 1.166 88 Y HN 0.399 nan 8.280 nan 0.000 0.464 89 R N 3.180 123.485 120.500 -0.326 0.000 2.297 89 R HA 0.413 4.702 4.340 -0.085 0.000 0.308 89 R C -0.964 175.227 176.300 -0.182 0.000 1.029 89 R CA -1.003 54.895 56.100 -0.335 0.000 0.929 89 R CB 0.649 30.514 30.300 -0.725 0.000 1.046 89 R HN 0.703 nan 8.270 nan 0.000 0.461 90 L N 5.939 127.092 121.223 -0.117 0.000 2.477 90 L HA 0.099 4.389 4.340 -0.085 0.000 0.272 90 L C 0.446 177.255 176.870 -0.102 0.000 1.157 90 L CA 0.823 55.448 54.840 -0.357 0.000 0.889 90 L CB 0.629 42.335 42.059 -0.589 0.000 1.158 90 L HN 0.867 nan 8.230 nan 0.000 0.473 91 I N 2.886 123.476 120.570 0.034 0.000 3.172 91 I HA 0.169 4.288 4.170 -0.085 0.000 0.278 91 I C -0.105 176.123 176.117 0.186 0.000 1.174 91 I CA 0.231 61.652 61.300 0.200 0.000 1.445 91 I CB 0.226 38.410 38.000 0.307 0.000 1.175 91 I HN 0.919 nan 8.210 nan 0.000 0.447 92 Q N 0.051 119.934 119.800 0.139 0.000 2.829 92 Q HA 0.355 4.644 4.340 -0.085 0.000 0.296 92 Q C -1.315 174.822 176.000 0.229 0.000 0.893 92 Q CA -0.846 55.082 55.803 0.208 0.000 0.772 92 Q CB 1.008 29.803 28.738 0.095 0.000 1.489 92 Q HN 0.141 nan 8.270 nan 0.000 0.420 93 F N -1.218 118.844 119.950 0.187 0.000 2.599 93 F HA 0.942 5.423 4.527 -0.076 0.000 0.311 93 F C -0.874 174.953 175.800 0.044 0.000 1.076 93 F CA -0.597 57.427 58.000 0.040 0.000 0.937 93 F CB 1.985 40.961 39.000 -0.040 0.000 1.282 93 F HN 0.889 nan 8.300 nan 0.000 0.460 94 H N -0.527 118.626 119.070 0.140 0.000 2.960 94 H HA 0.628 5.137 4.556 -0.079 0.000 0.323 94 H C -2.293 172.887 175.328 -0.246 0.000 1.326 94 H CA -1.150 54.853 56.048 -0.075 0.000 1.124 94 H CB 1.731 31.441 29.762 -0.087 0.000 1.853 94 H HN 0.645 nan 8.280 nan 0.000 0.536 95 F N -0.135 119.732 119.950 -0.139 0.000 2.598 95 F HA 0.492 4.965 4.527 -0.091 0.000 0.327 95 F C 0.201 176.015 175.800 0.024 0.000 1.057 95 F CA -0.634 57.379 58.000 0.021 0.000 0.957 95 F CB 1.784 40.883 39.000 0.166 0.000 1.278 95 F HN 0.414 nan 8.300 nan 0.000 0.484 96 H N 0.239 119.607 119.070 0.497 0.000 2.667 96 H HA 0.348 4.856 4.556 -0.079 0.000 0.353 96 H C -1.451 174.185 175.328 0.513 0.000 1.072 96 H CA -0.868 55.364 56.048 0.306 0.000 1.214 96 H CB 2.072 31.985 29.762 0.253 0.000 1.600 96 H HN 0.824 nan 8.280 nan 0.000 0.527 97 W N 1.817 123.362 121.300 0.408 0.000 3.018 97 W HA 0.701 5.302 4.660 -0.099 0.000 0.352 97 W C -0.874 175.868 176.519 0.371 0.000 1.230 97 W CA -1.304 56.251 57.345 0.350 0.000 1.162 97 W CB 0.543 30.230 29.460 0.378 0.000 1.483 97 W HN 0.683 nan 8.180 nan 0.000 0.584 98 G N -0.346 108.772 108.800 0.530 0.000 2.735 98 G HA2 0.436 4.346 3.960 -0.085 0.000 0.301 98 G HA3 0.436 4.346 3.960 -0.085 0.000 0.301 98 G C 0.098 175.250 174.900 0.420 0.000 1.279 98 G CA -0.449 44.915 45.100 0.441 0.000 1.019 98 G HN 0.939 nan 8.290 nan 0.000 0.497 99 S N -1.420 114.477 115.700 0.329 0.000 2.528 99 S HA 0.303 4.722 4.470 -0.085 0.000 0.219 99 S C 0.617 175.331 174.600 0.190 0.000 0.985 99 S CA 0.040 58.391 58.200 0.253 0.000 0.914 99 S CB -0.285 63.041 63.200 0.211 0.000 0.776 99 S HN 0.309 nan 8.310 nan 0.000 0.526 100 L N 0.773 122.104 121.223 0.179 0.000 2.393 100 L HA 0.476 4.765 4.340 -0.085 0.000 0.260 100 L C -0.068 176.860 176.870 0.097 0.000 1.002 100 L CA -0.911 54.000 54.840 0.117 0.000 0.818 100 L CB 1.702 43.820 42.059 0.099 0.000 1.369 100 L HN -0.175 nan 8.230 nan 0.000 0.412 101 D N 1.582 122.019 120.400 0.061 0.000 2.221 101 D HA -0.108 4.482 4.640 -0.085 0.000 0.204 101 D C 1.620 177.930 176.300 0.016 0.000 0.982 101 D CA 1.427 55.452 54.000 0.041 0.000 0.857 101 D CB 0.116 40.927 40.800 0.019 0.000 0.934 101 D HN 0.793 nan 8.370 nan 0.000 0.475 102 G N -0.096 108.705 108.800 0.002 0.000 3.327 102 G HA2 0.098 4.007 3.960 -0.085 0.000 0.240 102 G HA3 0.098 4.007 3.960 -0.085 0.000 0.240 102 G C 0.155 175.010 174.900 -0.076 0.000 1.222 102 G CA -0.193 44.882 45.100 -0.042 0.000 0.871 102 G HN 0.322 nan 8.290 nan 0.000 0.525 103 Q N -2.921 116.834 119.800 -0.075 0.000 2.594 103 Q HA 0.547 4.836 4.340 -0.085 0.000 0.278 103 Q C -0.072 175.793 176.000 -0.224 0.000 0.961 103 Q CA -0.427 55.234 55.803 -0.236 0.000 0.844 103 Q CB 1.225 29.863 28.738 -0.167 0.000 1.475 103 Q HN 0.415 nan 8.270 nan 0.000 0.389 104 G N 0.843 109.297 108.800 -0.576 0.000 3.511 104 G HA2 -0.108 3.801 3.960 -0.085 0.000 0.218 104 G HA3 -0.108 3.801 3.960 -0.085 0.000 0.218 104 G C -0.001 174.776 174.900 -0.206 0.000 1.001 104 G CA 0.164 45.083 45.100 -0.301 0.000 0.877 104 G HN 1.141 nan 8.290 nan 0.000 0.450 105 S N 0.469 116.083 115.700 -0.143 0.000 2.603 105 S HA 0.592 5.011 4.470 -0.085 0.000 0.268 105 S C 0.795 175.389 174.600 -0.010 0.000 1.317 105 S CA 0.501 58.760 58.200 0.099 0.000 1.012 105 S CB 2.097 65.489 63.200 0.320 0.000 0.926 105 S HN 0.348 nan 8.310 nan 0.000 0.539 106 E N 0.625 120.912 120.200 0.145 0.000 2.079 106 E HA 0.043 4.342 4.350 -0.085 0.000 0.191 106 E C -0.110 176.486 176.600 -0.008 0.000 0.961 106 E CA 0.471 56.920 56.400 0.082 0.000 0.823 106 E CB -0.169 29.535 29.700 0.007 0.000 0.789 106 E HN 0.764 nan 8.360 nan 0.000 0.459 107 H N 0.713 119.863 119.070 0.134 0.000 2.615 107 H HA 0.169 4.673 4.556 -0.085 0.000 0.363 107 H C -0.033 175.418 175.328 0.204 0.000 1.148 107 H CA 0.403 56.530 56.048 0.131 0.000 1.401 107 H CB 1.006 30.867 29.762 0.165 0.000 1.461 107 H HN 0.003 nan 8.280 nan 0.000 0.588 108 T N -0.951 113.707 114.554 0.173 0.000 2.907 108 T HA 0.595 4.894 4.350 -0.085 0.000 0.292 108 T C -0.857 173.813 174.700 -0.050 0.000 1.043 108 T CA -1.025 61.086 62.100 0.018 0.000 1.003 108 T CB 1.285 70.122 68.868 -0.051 0.000 1.084 108 T HN 0.269 nan 8.240 nan 0.000 0.483 109 V N 2.251 122.093 119.914 -0.121 0.000 2.378 109 V HA 0.357 4.426 4.120 -0.085 0.000 0.288 109 V C -0.390 175.628 176.094 -0.127 0.000 1.016 109 V CA -0.620 61.587 62.300 -0.155 0.000 0.840 109 V CB 0.781 32.556 31.823 -0.080 0.000 0.994 109 V HN 1.107 nan 8.190 nan 0.000 0.431 110 D N 3.970 124.287 120.400 -0.137 0.000 2.708 110 D HA -0.198 4.391 4.640 -0.085 0.000 0.236 110 D C 0.983 177.236 176.300 -0.078 0.000 1.146 110 D CA 1.131 55.076 54.000 -0.092 0.000 0.662 110 D CB -0.561 40.200 40.800 -0.065 0.000 1.059 110 D HN 0.828 nan 8.370 nan 0.000 0.428 111 K N -2.108 118.239 120.400 -0.088 0.000 3.553 111 K HA -0.234 4.035 4.320 -0.085 0.000 0.303 111 K C 0.316 176.855 176.600 -0.102 0.000 1.327 111 K CA 1.544 57.783 56.287 -0.080 0.000 0.983 111 K CB -0.932 31.532 32.500 -0.059 0.000 1.275 111 K HN 0.498 nan 8.250 nan 0.000 0.453 112 K N 1.912 122.234 120.400 -0.131 0.000 2.349 112 K HA 0.142 4.411 4.320 -0.085 0.000 0.288 112 K C -0.744 175.725 176.600 -0.218 0.000 1.058 112 K CA -0.048 56.121 56.287 -0.197 0.000 0.953 112 K CB 0.463 32.811 32.500 -0.253 0.000 0.997 112 K HN 0.008 nan 8.250 nan 0.000 0.477 113 K N 3.409 123.673 120.400 -0.227 0.000 2.159 113 K HA 0.200 4.469 4.320 -0.085 0.000 0.266 113 K C -0.862 175.606 176.600 -0.221 0.000 0.975 113 K CA -0.599 55.572 56.287 -0.192 0.000 0.865 113 K CB 1.003 33.363 32.500 -0.233 0.000 1.087 113 K HN 0.415 nan 8.250 nan 0.000 0.446 114 Y N -0.196 119.997 120.300 -0.177 0.000 2.480 114 Y HA 0.195 4.693 4.550 -0.085 0.000 0.323 114 Y C 1.400 177.285 175.900 -0.025 0.000 1.267 114 Y CA -0.238 57.808 58.100 -0.089 0.000 1.336 114 Y CB 1.112 39.546 38.460 -0.043 0.000 1.361 114 Y HN 0.726 nan 8.280 nan 0.000 0.518 115 A N 0.596 123.541 122.820 0.208 0.000 2.015 115 A HA 0.373 4.642 4.320 -0.085 0.000 0.219 115 A C 0.736 178.465 177.584 0.241 0.000 1.163 115 A CA 1.576 53.709 52.037 0.160 0.000 0.646 115 A CB -0.547 18.527 19.000 0.125 0.000 0.806 115 A HN 0.720 nan 8.150 nan 0.000 0.448 116 A N -1.693 121.316 122.820 0.316 0.000 2.536 116 A HA 0.671 4.941 4.320 -0.085 0.000 0.293 116 A C -1.078 176.755 177.584 0.416 0.000 1.119 116 A CA -0.183 52.107 52.037 0.420 0.000 0.654 116 A CB 0.684 19.996 19.000 0.520 0.000 1.291 116 A HN 0.218 nan 8.150 nan 0.000 0.439 117 E N -0.044 120.413 120.200 0.429 0.000 2.291 117 E HA 0.483 4.782 4.350 -0.085 0.000 0.276 117 E C -2.042 174.609 176.600 0.085 0.000 0.896 117 E CA -0.637 55.916 56.400 0.256 0.000 0.774 117 E CB 1.690 31.520 29.700 0.217 0.000 1.227 117 E HN 0.760 nan 8.360 nan 0.000 0.413 118 L N 4.612 125.808 121.223 -0.045 0.000 2.312 118 L HA 0.408 4.698 4.340 -0.085 0.000 0.281 118 L C -1.378 175.382 176.870 -0.183 0.000 1.070 118 L CA 0.041 54.665 54.840 -0.360 0.000 0.805 118 L CB 0.832 42.660 42.059 -0.385 0.000 1.174 118 L HN 0.629 nan 8.230 nan 0.000 0.434 119 H N 5.414 124.301 119.070 -0.304 0.000 2.646 119 H HA 0.463 4.968 4.556 -0.086 0.000 0.328 119 H C -1.107 174.115 175.328 -0.178 0.000 0.998 119 H CA -0.874 55.053 56.048 -0.201 0.000 1.225 119 H CB 1.365 30.958 29.762 -0.281 0.000 1.457 119 H HN 0.457 nan 8.280 nan 0.000 0.505 120 L N 4.685 125.962 121.223 0.090 0.000 2.264 120 L HA 0.226 4.515 4.340 -0.085 0.000 0.287 120 L C -0.379 176.559 176.870 0.112 0.000 1.039 120 L CA -0.525 54.373 54.840 0.097 0.000 0.829 120 L CB 1.106 43.245 42.059 0.132 0.000 1.211 120 L HN 0.379 nan 8.230 nan 0.000 0.427 121 V N 2.936 122.889 119.914 0.065 0.000 2.461 121 V HA 0.330 4.399 4.120 -0.085 0.000 0.275 121 V C -0.306 175.801 176.094 0.022 0.000 1.047 121 V CA -0.522 61.856 62.300 0.130 0.000 0.955 121 V CB 0.636 32.598 31.823 0.231 0.000 0.988 121 V HN 0.635 nan 8.190 nan 0.000 0.471 122 H N 3.247 122.421 119.070 0.175 0.000 2.747 122 H HA 0.662 5.168 4.556 -0.083 0.000 0.371 122 H C -0.712 174.840 175.328 0.374 0.000 1.161 122 H CA -0.712 55.461 56.048 0.209 0.000 1.167 122 H CB 1.633 31.467 29.762 0.120 0.000 1.732 122 H HN 0.788 nan 8.280 nan 0.000 0.544 123 W N 0.939 122.464 121.300 0.374 0.000 2.761 123 W HA 0.428 5.038 4.660 -0.085 0.000 0.340 123 W C -0.757 175.771 176.519 0.016 0.000 1.072 123 W CA -0.909 56.578 57.345 0.236 0.000 1.215 123 W CB 0.995 30.572 29.460 0.194 0.000 1.420 123 W HN 0.447 nan 8.180 nan 0.000 0.519 124 N N 3.303 121.971 118.700 -0.053 0.000 2.427 124 N HA -0.011 4.678 4.740 -0.085 0.000 0.269 124 N C 0.699 176.033 175.510 -0.293 0.000 1.235 124 N CA 0.623 53.275 53.050 -0.665 0.000 0.934 124 N CB 0.818 38.964 38.487 -0.567 0.000 1.121 124 N HN 0.531 nan 8.380 nan 0.000 0.480 128 Y N 1.980 122.333 120.300 0.089 0.000 2.490 128 Y HA 0.310 4.809 4.550 -0.085 0.000 0.281 128 Y C 1.905 177.867 175.900 0.104 0.000 1.174 128 Y CA 0.797 58.947 58.100 0.083 0.000 1.295 128 Y CB 0.681 39.168 38.460 0.046 0.000 1.062 128 Y HN 0.510 nan 8.280 nan 0.000 0.522 129 G N 0.497 109.484 108.800 0.312 0.000 2.900 129 G HA2 -0.336 3.573 3.960 -0.085 0.000 0.223 129 G HA3 -0.336 3.573 3.960 -0.085 0.000 0.223 129 G C -0.084 174.877 174.900 0.101 0.000 1.293 129 G CA 0.561 45.801 45.100 0.232 0.000 0.792 129 G HN 0.501 nan 8.290 nan 0.000 0.527 130 D N -1.704 118.551 120.400 -0.242 0.000 2.596 130 D HA 0.588 5.177 4.640 -0.085 0.000 0.262 130 D C 0.586 176.331 176.300 -0.925 0.000 1.210 130 D CA -0.380 53.160 54.000 -0.768 0.000 0.873 130 D CB 0.062 40.666 40.800 -0.326 0.000 1.408 130 D HN 0.248 nan 8.370 nan 0.000 0.441 131 F N 0.783 120.005 119.950 -1.213 0.000 2.161 131 F HA 0.054 4.534 4.527 -0.078 0.000 0.300 131 F C 2.143 177.741 175.800 -0.338 0.000 1.089 131 F CA 2.401 59.925 58.000 -0.793 0.000 1.282 131 F CB -0.286 38.346 39.000 -0.613 0.000 1.010 131 F HN 0.526 nan 8.300 nan 0.000 0.485 132 G N 0.082 108.776 108.800 -0.176 0.000 2.422 132 G HA2 -0.204 3.706 3.960 -0.085 0.000 0.218 132 G HA3 -0.204 3.706 3.960 -0.085 0.000 0.218 132 G C 1.726 176.507 174.900 -0.198 0.000 1.140 132 G CA 0.565 45.583 45.100 -0.137 0.000 0.775 132 G HN 0.176 nan 8.290 nan 0.000 0.545 133 K N 0.936 121.220 120.400 -0.193 0.000 2.076 133 K HA 0.199 4.468 4.320 -0.085 0.000 0.204 133 K C 2.851 179.292 176.600 -0.265 0.000 1.051 133 K CA 0.978 57.167 56.287 -0.164 0.000 0.949 133 K CB -0.853 31.613 32.500 -0.057 0.000 0.726 133 K HN 0.221 nan 8.250 nan 0.000 0.443 134 A N 1.706 124.387 122.820 -0.233 0.000 1.940 134 A HA -0.147 4.122 4.320 -0.085 0.000 0.219 134 A C 2.201 179.587 177.584 -0.330 0.000 1.176 134 A CA 2.074 53.978 52.037 -0.222 0.000 0.631 134 A CB -0.911 18.101 19.000 0.021 0.000 0.814 134 A HN 0.167 nan 8.150 nan 0.000 0.446 135 V N -2.826 116.850 119.914 -0.397 0.000 3.383 135 V HA -0.096 3.974 4.120 -0.085 0.000 0.272 135 V C 1.315 177.278 176.094 -0.219 0.000 1.181 135 V CA 1.788 63.900 62.300 -0.314 0.000 1.171 135 V CB -1.009 30.620 31.823 -0.323 0.000 0.800 135 V HN 0.636 nan 8.190 nan 0.000 0.515 136 Q N -0.140 119.512 119.800 -0.247 0.000 2.219 136 Q HA 0.286 4.575 4.340 -0.085 0.000 0.209 136 Q C -0.102 175.759 176.000 -0.232 0.000 0.854 136 Q CA -0.042 55.642 55.803 -0.199 0.000 0.960 136 Q CB 0.543 29.174 28.738 -0.179 0.000 1.116 136 Q HN 0.634 nan 8.270 nan 0.000 0.500 137 Q N 0.321 119.940 119.800 -0.302 0.000 2.377 137 Q HA 0.226 4.515 4.340 -0.085 0.000 0.271 137 Q C -1.975 173.938 176.000 -0.144 0.000 1.077 137 Q CA -2.136 53.487 55.803 -0.300 0.000 0.820 137 Q CB 1.538 29.874 28.738 -0.670 0.000 1.347 137 Q HN -0.093 nan 8.270 nan 0.000 0.444 138 P HA -0.147 nan 4.420 nan 0.000 0.219 138 P C 0.065 177.381 177.300 0.027 0.000 1.146 138 P CA 1.406 64.499 63.100 -0.011 0.000 0.808 138 P CB 0.400 32.105 31.700 0.009 0.000 0.779 139 D N -1.510 118.935 120.400 0.075 0.000 2.788 139 D HA 0.165 4.755 4.640 -0.085 0.000 0.289 139 D C 1.451 177.924 176.300 0.287 0.000 1.340 139 D CA -0.555 53.544 54.000 0.166 0.000 0.831 139 D CB -0.813 40.102 40.800 0.191 0.000 1.103 139 D HN 0.017 nan 8.370 nan 0.000 0.476 140 G N 0.140 109.039 108.800 0.166 0.000 2.464 140 G HA2 0.144 4.054 3.960 -0.085 0.000 0.217 140 G HA3 0.144 4.054 3.960 -0.085 0.000 0.217 140 G C 0.618 175.678 174.900 0.266 0.000 1.138 140 G CA 0.239 45.462 45.100 0.204 0.000 0.793 140 G HN 0.285 nan 8.290 nan 0.000 0.539 141 L N -0.083 121.258 121.223 0.198 0.000 2.341 141 L HA 0.749 5.039 4.340 -0.085 0.000 0.267 141 L C -0.675 176.225 176.870 0.051 0.000 1.009 141 L CA -1.111 53.844 54.840 0.191 0.000 0.819 141 L CB 2.438 44.509 42.059 0.020 0.000 1.323 141 L HN 0.031 nan 8.230 nan 0.000 0.425 142 A N 2.149 124.958 122.820 -0.018 0.000 2.375 142 A HA 0.732 5.001 4.320 -0.085 0.000 0.295 142 A C -1.163 176.281 177.584 -0.233 0.000 1.066 142 A CA -0.424 51.401 52.037 -0.353 0.000 0.722 142 A CB 1.544 20.064 19.000 -0.800 0.000 1.206 142 A HN 0.334 nan 8.150 nan 0.000 0.435 143 V N 3.193 122.842 119.914 -0.442 0.000 2.448 143 V HA 0.421 4.490 4.120 -0.085 0.000 0.295 143 V C -0.502 175.450 176.094 -0.237 0.000 1.025 143 V CA -0.537 61.539 62.300 -0.374 0.000 0.859 143 V CB 1.402 32.687 31.823 -0.897 0.000 0.988 143 V HN 0.807 nan 8.190 nan 0.000 0.431 144 L N 4.623 125.825 121.223 -0.035 0.000 2.265 144 L HA 0.789 5.079 4.340 -0.085 0.000 0.288 144 L C 0.621 177.544 176.870 0.088 0.000 1.058 144 L CA 0.527 55.361 54.840 -0.009 0.000 0.809 144 L CB 0.982 43.049 42.059 0.013 0.000 1.179 144 L HN 0.764 nan 8.230 nan 0.000 0.429 145 G N 6.179 115.045 108.800 0.109 0.000 2.416 145 G HA2 0.660 4.570 3.960 -0.085 0.000 0.324 145 G HA3 0.660 4.570 3.960 -0.085 0.000 0.324 145 G C -0.999 173.836 174.900 -0.108 0.000 1.194 145 G CA -0.424 44.758 45.100 0.137 0.000 0.922 145 G HN 0.551 nan 8.290 nan 0.000 0.467 146 I N 1.341 121.832 120.570 -0.132 0.000 2.498 146 I HA 0.346 4.465 4.170 -0.085 0.000 0.290 146 I C -0.852 175.156 176.117 -0.182 0.000 1.032 146 I CA -0.709 60.482 61.300 -0.182 0.000 1.073 146 I CB 2.210 40.173 38.000 -0.061 0.000 1.251 146 I HN 0.240 nan 8.210 nan 0.000 0.426 147 F N 5.646 125.544 119.950 -0.086 0.000 2.389 147 F HA 0.434 4.910 4.527 -0.085 0.000 0.337 147 F C -0.080 175.651 175.800 -0.116 0.000 1.112 147 F CA -0.437 57.426 58.000 -0.228 0.000 1.192 147 F CB 0.702 39.199 39.000 -0.839 0.000 1.185 147 F HN 0.134 nan 8.300 nan 0.000 0.552 148 L N 3.090 124.452 121.223 0.233 0.000 2.341 148 L HA 0.469 4.758 4.340 -0.085 0.000 0.278 148 L C -0.291 176.748 176.870 0.282 0.000 1.005 148 L CA -0.607 54.372 54.840 0.231 0.000 0.818 148 L CB 1.700 43.918 42.059 0.265 0.000 1.259 148 L HN 0.521 nan 8.230 nan 0.000 0.418 149 K N 1.965 122.514 120.400 0.249 0.000 2.318 149 K HA 0.672 4.942 4.320 -0.085 0.000 0.249 149 K C -1.277 175.395 176.600 0.121 0.000 0.942 149 K CA -0.733 55.705 56.287 0.251 0.000 0.808 149 K CB 2.049 34.729 32.500 0.300 0.000 1.189 149 K HN 0.312 nan 8.250 nan 0.000 0.428 150 V N 3.577 123.537 119.914 0.076 0.000 2.427 150 V HA 0.376 4.445 4.120 -0.085 0.000 0.268 150 V C 0.778 176.887 176.094 0.025 0.000 1.046 150 V CA 0.699 63.016 62.300 0.029 0.000 0.970 150 V CB 0.346 32.173 31.823 0.008 0.000 1.001 150 V HN 1.070 nan 8.190 nan 0.000 0.476 151 G N 3.853 112.664 108.800 0.018 0.000 3.349 151 G HA2 0.253 4.162 3.960 -0.085 0.000 0.155 151 G HA3 0.253 4.162 3.960 -0.085 0.000 0.155 151 G C -0.273 174.633 174.900 0.009 0.000 1.219 151 G CA -0.139 44.971 45.100 0.017 0.000 1.356 151 G HN 0.523 nan 8.290 nan 0.000 0.687 152 S N 0.666 116.376 115.700 0.016 0.000 2.601 152 S HA 0.626 5.045 4.470 -0.085 0.000 0.271 152 S C 0.579 175.185 174.600 0.011 0.000 1.305 152 S CA 0.187 58.394 58.200 0.012 0.000 1.022 152 S CB 1.347 64.557 63.200 0.016 0.000 0.940 152 S HN 1.130 nan 8.310 nan 0.000 0.525 153 A N 1.818 124.642 122.820 0.007 0.000 2.462 153 A HA 0.378 4.647 4.320 -0.085 0.000 0.243 153 A C 0.138 177.738 177.584 0.025 0.000 1.076 153 A CA -0.105 51.936 52.037 0.007 0.000 0.773 153 A CB -0.041 18.962 19.000 0.004 0.000 1.010 153 A HN 0.580 nan 8.150 nan 0.000 0.493 154 K N 3.539 123.961 120.400 0.036 0.000 2.281 154 K HA 0.455 4.724 4.320 -0.085 0.000 0.272 154 K C -2.259 174.388 176.600 0.078 0.000 1.048 154 K CA -2.079 54.246 56.287 0.063 0.000 0.898 154 K CB 1.113 33.665 32.500 0.087 0.000 1.128 154 K HN 0.296 nan 8.250 nan 0.000 0.460 155 P HA -0.177 nan 4.420 nan 0.000 0.215 155 P C 0.860 178.229 177.300 0.114 0.000 1.163 155 P CA 1.552 64.697 63.100 0.074 0.000 0.894 155 P CB 0.187 31.919 31.700 0.053 0.000 0.791 156 G N -1.215 107.661 108.800 0.128 0.000 2.625 156 G HA2 -0.180 3.729 3.960 -0.085 0.000 0.214 156 G HA3 -0.180 3.729 3.960 -0.085 0.000 0.214 156 G C 1.306 176.418 174.900 0.355 0.000 1.132 156 G CA 0.167 45.381 45.100 0.189 0.000 0.782 156 G HN 0.223 nan 8.290 nan 0.000 0.538 157 L N -0.505 120.889 121.223 0.284 0.000 2.416 157 L HA 0.290 4.579 4.340 -0.085 0.000 0.216 157 L C 2.560 179.584 176.870 0.256 0.000 1.098 157 L CA 0.964 55.993 54.840 0.316 0.000 0.840 157 L CB 0.022 42.215 42.059 0.224 0.000 0.981 157 L HN 0.165 nan 8.230 nan 0.000 0.462 158 Q N -0.052 119.864 119.800 0.194 0.000 2.152 158 Q HA -0.223 4.066 4.340 -0.085 0.000 0.206 158 Q C 1.973 178.083 176.000 0.183 0.000 0.985 158 Q CA 1.638 57.527 55.803 0.144 0.000 0.863 158 Q CB -0.028 28.771 28.738 0.102 0.000 0.904 158 Q HN 0.235 nan 8.270 nan 0.000 0.422 159 K N -0.672 119.905 120.400 0.294 0.000 2.057 159 K HA -0.074 4.195 4.320 -0.085 0.000 0.207 159 K C 2.062 178.882 176.600 0.366 0.000 1.049 159 K CA 1.241 57.744 56.287 0.359 0.000 0.931 159 K CB -0.771 32.040 32.500 0.517 0.000 0.714 159 K HN 0.169 nan 8.250 nan 0.000 0.440 160 V N 1.116 121.209 119.914 0.297 0.000 2.295 160 V HA -0.194 3.875 4.120 -0.085 0.000 0.246 160 V C 2.519 178.546 176.094 -0.112 0.000 1.049 160 V CA 1.405 63.696 62.300 -0.015 0.000 1.024 160 V CB -0.479 31.377 31.823 0.055 0.000 0.648 160 V HN -0.036 nan 8.190 nan 0.000 0.447 161 V N 0.206 120.123 119.914 0.005 0.000 2.407 161 V HA -0.249 3.820 4.120 -0.085 0.000 0.248 161 V C 2.259 178.317 176.094 -0.059 0.000 1.055 161 V CA 2.105 64.384 62.300 -0.035 0.000 1.049 161 V CB -0.696 31.127 31.823 0.001 0.000 0.662 161 V HN 0.565 nan 8.190 nan 0.000 0.455 162 D N -0.492 119.907 120.400 -0.002 0.000 2.178 162 D HA -0.118 4.471 4.640 -0.085 0.000 0.202 162 D C 2.005 178.289 176.300 -0.027 0.000 0.974 162 D CA 1.228 55.230 54.000 0.003 0.000 0.841 162 D CB -0.064 40.768 40.800 0.054 0.000 0.953 162 D HN 0.371 nan 8.370 nan 0.000 0.478 163 V N 0.695 120.579 119.914 -0.050 0.000 3.235 163 V HA -0.028 4.041 4.120 -0.085 0.000 0.259 163 V C 2.206 178.179 176.094 -0.202 0.000 1.133 163 V CA 0.355 62.599 62.300 -0.094 0.000 1.128 163 V CB -0.185 31.601 31.823 -0.061 0.000 0.757 163 V HN 0.147 nan 8.190 nan 0.000 0.469 164 L N -0.175 120.877 121.223 -0.286 0.000 2.089 164 L HA -0.247 4.042 4.340 -0.085 0.000 0.213 164 L C 2.290 179.024 176.870 -0.226 0.000 1.079 164 L CA 2.093 56.718 54.840 -0.357 0.000 0.758 164 L CB -0.870 40.948 42.059 -0.402 0.000 0.891 164 L HN 0.356 nan 8.230 nan 0.000 0.433 165 D N -0.352 119.956 120.400 -0.152 0.000 2.265 165 D HA -0.124 4.465 4.640 -0.085 0.000 0.208 165 D C 2.197 178.443 176.300 -0.091 0.000 0.977 165 D CA 1.512 55.450 54.000 -0.103 0.000 0.871 165 D CB 0.121 40.878 40.800 -0.072 0.000 0.925 165 D HN 0.416 nan 8.370 nan 0.000 0.485 166 S N -0.133 115.506 115.700 -0.101 0.000 2.593 166 S HA 0.011 4.431 4.470 -0.085 0.000 0.217 166 S C 1.344 175.889 174.600 -0.092 0.000 0.966 166 S CA -0.313 57.839 58.200 -0.081 0.000 0.914 166 S CB -0.332 62.829 63.200 -0.065 0.000 0.776 166 S HN 0.397 nan 8.310 nan 0.000 0.523 167 I N -2.364 118.131 120.570 -0.125 0.000 3.083 167 I HA 0.504 4.623 4.170 -0.085 0.000 0.336 167 I C 0.933 176.986 176.117 -0.107 0.000 1.497 167 I CA -0.745 60.484 61.300 -0.118 0.000 0.936 167 I CB 0.492 38.399 38.000 -0.155 0.000 1.671 167 I HN -0.060 nan 8.210 nan 0.000 0.535 168 K N 1.712 122.060 120.400 -0.086 0.000 2.097 168 K HA -0.046 4.224 4.320 -0.085 0.000 0.206 168 K C 0.791 177.365 176.600 -0.043 0.000 1.049 168 K CA 1.882 58.128 56.287 -0.068 0.000 0.933 168 K CB 0.135 32.602 32.500 -0.054 0.000 0.717 168 K HN 0.715 nan 8.250 nan 0.000 0.442 169 T N -1.745 112.786 114.554 -0.037 0.000 2.942 169 T HA 0.259 4.559 4.350 -0.085 0.000 0.289 169 T C -0.582 174.101 174.700 -0.028 0.000 1.044 169 T CA -1.105 60.981 62.100 -0.023 0.000 1.023 169 T CB 1.890 70.747 68.868 -0.018 0.000 1.123 169 T HN 0.054 nan 8.240 nan 0.000 0.512 170 K N -0.088 120.296 120.400 -0.025 0.000 2.489 170 K HA 0.328 4.597 4.320 -0.085 0.000 0.278 170 K C 1.441 178.009 176.600 -0.054 0.000 1.000 170 K CA 1.326 57.585 56.287 -0.047 0.000 1.012 170 K CB -0.575 31.884 32.500 -0.069 0.000 0.903 170 K HN 1.117 nan 8.250 nan 0.000 0.485 171 G N 2.710 111.474 108.800 -0.060 0.000 2.241 171 G HA2 -0.214 3.695 3.960 -0.085 0.000 0.244 171 G HA3 -0.214 3.695 3.960 -0.085 0.000 0.244 171 G C -0.298 174.573 174.900 -0.049 0.000 0.998 171 G CA -0.017 45.050 45.100 -0.056 0.000 0.621 171 G HN 0.543 nan 8.290 nan 0.000 0.519 172 K N 1.361 121.732 120.400 -0.048 0.000 2.237 172 K HA 0.601 4.871 4.320 -0.085 0.000 0.270 172 K C 0.548 177.113 176.600 -0.058 0.000 1.015 172 K CA 0.626 56.883 56.287 -0.050 0.000 0.949 172 K CB 1.532 34.000 32.500 -0.054 0.000 0.976 172 K HN 0.837 nan 8.250 nan 0.000 0.472 173 S N -0.500 115.166 115.700 -0.057 0.000 2.651 173 S HA 0.875 5.294 4.470 -0.085 0.000 0.279 173 S C -1.313 173.253 174.600 -0.057 0.000 1.148 173 S CA -0.871 57.291 58.200 -0.063 0.000 0.837 173 S CB 2.214 65.382 63.200 -0.053 0.000 1.138 173 S HN 0.670 nan 8.310 nan 0.000 0.478 174 A N 0.794 123.580 122.820 -0.056 0.000 2.589 174 A HA 0.650 4.920 4.320 -0.085 0.000 0.296 174 A C -1.752 175.837 177.584 0.008 0.000 1.062 174 A CA -0.831 51.190 52.037 -0.027 0.000 0.686 174 A CB 0.958 19.937 19.000 -0.035 0.000 1.282 174 A HN 0.763 nan 8.150 nan 0.000 0.404 175 D N 0.594 121.012 120.400 0.029 0.000 2.424 175 D HA 0.368 4.957 4.640 -0.085 0.000 0.244 175 D C -1.125 175.260 176.300 0.142 0.000 1.134 175 D CA 1.155 55.184 54.000 0.049 0.000 0.881 175 D CB 0.643 41.455 40.800 0.021 0.000 1.191 175 D HN 0.323 nan 8.370 nan 0.000 0.445 176 F N 2.073 121.972 119.950 -0.086 0.000 2.769 176 F HA 0.122 4.604 4.527 -0.076 0.000 0.358 176 F C -0.164 175.599 175.800 -0.062 0.000 1.285 176 F CA -0.606 57.344 58.000 -0.082 0.000 1.199 176 F CB 0.543 39.457 39.000 -0.143 0.000 1.558 176 F HN 0.095 nan 8.300 nan 0.000 0.583 177 T N -0.680 113.760 114.554 -0.190 0.000 2.934 177 T HA 0.383 4.682 4.350 -0.085 0.000 0.283 177 T C 0.263 174.848 174.700 -0.191 0.000 1.005 177 T CA -0.455 61.552 62.100 -0.155 0.000 1.041 177 T CB 1.340 70.162 68.868 -0.076 0.000 1.042 177 T HN 0.491 nan 8.240 nan 0.000 0.505 178 N N -1.218 117.425 118.700 -0.095 0.000 2.747 178 N HA -0.175 4.514 4.740 -0.085 0.000 0.249 178 N C -1.086 174.386 175.510 -0.064 0.000 1.107 178 N CA 0.461 53.473 53.050 -0.063 0.000 0.707 178 N CB -1.839 36.608 38.487 -0.067 0.000 1.054 178 N HN 0.652 nan 8.380 nan 0.000 0.555 179 F N 1.423 121.274 119.950 -0.164 0.000 2.411 179 F HA 0.357 4.838 4.527 -0.077 0.000 0.350 179 F C 0.283 176.167 175.800 0.139 0.000 1.114 179 F CA -1.073 56.889 58.000 -0.064 0.000 1.135 179 F CB 0.782 39.761 39.000 -0.034 0.000 1.120 179 F HN -0.022 nan 8.300 nan 0.000 0.495 180 D N 8.552 128.522 120.400 -0.717 0.000 2.359 180 D HA 0.266 4.856 4.640 -0.085 0.000 0.230 180 D C -1.707 174.288 176.300 -0.508 0.000 1.118 180 D CA -2.491 51.275 54.000 -0.390 0.000 0.844 180 D CB 1.604 42.241 40.800 -0.272 0.000 1.059 180 D HN 0.298 nan 8.370 nan 0.000 0.493 181 P HA -0.081 nan 4.420 nan 0.000 0.226 181 P C 0.960 178.322 177.300 0.103 0.000 1.153 181 P CA 0.404 63.582 63.100 0.129 0.000 0.777 181 P CB 0.433 32.135 31.700 0.003 0.000 0.794 182 R N -0.156 120.403 120.500 0.098 0.000 2.241 182 R HA -0.009 4.280 4.340 -0.085 0.000 0.224 182 R C 2.382 178.701 176.300 0.031 0.000 1.101 182 R CA 1.158 57.314 56.100 0.093 0.000 0.995 182 R CB -0.919 29.419 30.300 0.062 0.000 0.870 182 R HN 0.249 nan 8.270 nan 0.000 0.463 183 G N 0.150 108.944 108.800 -0.010 0.000 2.848 183 G HA2 -0.058 3.851 3.960 -0.085 0.000 0.208 183 G HA3 -0.058 3.851 3.960 -0.085 0.000 0.208 183 G C 1.115 176.061 174.900 0.077 0.000 1.152 183 G CA 0.002 45.110 45.100 0.013 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.531 184 L N 0.055 121.333 121.223 0.091 0.000 2.640 184 L HA 0.398 4.687 4.340 -0.085 0.000 0.230 184 L C 0.382 177.285 176.870 0.056 0.000 1.123 184 L CA -0.190 54.709 54.840 0.100 0.000 0.900 184 L CB 0.150 42.252 42.059 0.071 0.000 1.146 184 L HN 0.052 nan 8.230 nan 0.000 0.484 185 L N 1.309 122.556 121.223 0.041 0.000 2.375 185 L HA 0.371 4.661 4.340 -0.085 0.000 0.271 185 L C -1.804 175.074 176.870 0.012 0.000 1.107 185 L CA -1.750 53.099 54.840 0.015 0.000 0.806 185 L CB 0.512 42.568 42.059 -0.004 0.000 1.146 185 L HN -0.143 nan 8.230 nan 0.000 0.447 186 P HA 0.161 nan 4.420 nan 0.000 0.289 186 P C -0.145 177.146 177.300 -0.014 0.000 1.299 186 P CA -0.439 62.662 63.100 0.001 0.000 0.766 186 P CB 0.943 32.640 31.700 -0.004 0.000 1.226 187 E N -0.682 119.507 120.200 -0.018 0.000 2.046 187 E HA -0.043 4.256 4.350 -0.085 0.000 0.190 187 E C 0.951 177.527 176.600 -0.041 0.000 0.982 187 E CA 0.931 57.316 56.400 -0.026 0.000 0.800 187 E CB -0.198 29.488 29.700 -0.024 0.000 0.756 187 E HN 0.311 nan 8.360 nan 0.000 0.449 188 S N -0.036 115.631 115.700 -0.055 0.000 2.616 188 S HA 0.260 4.680 4.470 -0.085 0.000 0.277 188 S C 0.346 174.905 174.600 -0.068 0.000 1.234 188 S CA -0.562 57.594 58.200 -0.074 0.000 1.028 188 S CB 0.645 63.775 63.200 -0.117 0.000 0.988 188 S HN 0.146 nan 8.310 nan 0.000 0.522 189 L N 2.675 123.867 121.223 -0.052 0.000 3.017 189 L HA 0.327 4.616 4.340 -0.085 0.000 0.255 189 L C -0.344 176.563 176.870 0.062 0.000 1.247 189 L CA -0.264 54.569 54.840 -0.011 0.000 1.038 189 L CB 0.059 42.110 42.059 -0.013 0.000 1.380 189 L HN 0.541 nan 8.230 nan 0.000 0.548 190 D N 1.253 121.616 120.400 -0.062 0.000 2.414 190 D HA 0.273 4.862 4.640 -0.085 0.000 0.242 190 D C -0.411 175.852 176.300 -0.063 0.000 1.129 190 D CA 0.696 54.616 54.000 -0.133 0.000 0.885 190 D CB 0.819 41.331 40.800 -0.480 0.000 1.198 190 D HN 0.141 nan 8.370 nan 0.000 0.437 191 Y N -1.366 118.904 120.300 -0.051 0.000 2.655 191 Y HA 0.645 5.145 4.550 -0.084 0.000 0.336 191 Y C -1.434 174.446 175.900 -0.034 0.000 1.154 191 Y CA -1.413 56.641 58.100 -0.076 0.000 1.055 191 Y CB 1.119 39.569 38.460 -0.016 0.000 1.295 191 Y HN 0.232 nan 8.280 nan 0.000 0.465 192 W N 0.546 122.066 121.300 0.366 0.000 2.706 192 W HA 0.647 5.255 4.660 -0.086 0.000 0.346 192 W C -0.850 175.882 176.519 0.354 0.000 1.071 192 W CA -0.783 56.705 57.345 0.238 0.000 1.206 192 W CB 2.361 31.938 29.460 0.195 0.000 1.413 192 W HN 0.724 nan 8.180 nan 0.000 0.542 193 T N 1.891 116.765 114.554 0.534 0.000 2.916 193 T HA 0.668 4.967 4.350 -0.085 0.000 0.305 193 T C -1.791 173.159 174.700 0.416 0.000 1.119 193 T CA -0.222 62.131 62.100 0.421 0.000 1.008 193 T CB 1.530 70.597 68.868 0.331 0.000 1.129 193 T HN 0.344 nan 8.240 nan 0.000 0.480 194 Y N 1.663 122.085 120.300 0.205 0.000 2.641 194 Y HA 0.732 5.231 4.550 -0.085 0.000 0.333 194 Y C -3.284 172.738 175.900 0.203 0.000 1.174 194 Y CA -2.349 55.851 58.100 0.167 0.000 1.057 194 Y CB 0.670 39.212 38.460 0.137 0.000 1.322 194 Y HN 0.409 nan 8.280 nan 0.000 0.457 195 P HA 0.484 nan 4.420 nan 0.000 0.287 195 P C -0.466 176.876 177.300 0.070 0.000 1.294 195 P CA 0.466 63.586 63.100 0.032 0.000 0.776 195 P CB 1.810 33.569 31.700 0.099 0.000 0.889 196 G N 2.044 110.875 108.800 0.051 0.000 3.137 196 G HA2 0.683 4.592 3.960 -0.085 0.000 0.196 196 G HA3 0.683 4.592 3.960 -0.085 0.000 0.196 196 G C -0.840 174.213 174.900 0.256 0.000 1.135 196 G CA -0.311 44.935 45.100 0.245 0.000 0.803 196 G HN 0.655 nan 8.290 nan 0.000 0.619 197 S N -1.691 114.257 115.700 0.415 0.000 2.776 197 S HA 0.681 5.101 4.470 -0.085 0.000 0.292 197 S C -0.829 173.990 174.600 0.364 0.000 1.187 197 S CA -0.773 57.588 58.200 0.267 0.000 0.834 197 S CB 0.781 64.088 63.200 0.179 0.000 1.199 197 S HN 0.596 nan 8.310 nan 0.000 0.514 198 L N 1.528 122.860 121.223 0.182 0.000 2.439 198 L HA 0.326 4.616 4.340 -0.085 0.000 0.269 198 L C 1.710 178.704 176.870 0.208 0.000 1.179 198 L CA 0.083 55.031 54.840 0.180 0.000 0.828 198 L CB 0.867 42.949 42.059 0.038 0.000 1.106 198 L HN 1.095 nan 8.230 nan 0.000 0.467 199 T N -3.543 111.179 114.554 0.280 0.000 3.086 199 T HA 0.068 4.367 4.350 -0.085 0.000 0.250 199 T C 0.525 175.324 174.700 0.166 0.000 1.074 199 T CA 0.167 62.413 62.100 0.242 0.000 0.988 199 T CB -0.246 68.783 68.868 0.269 0.000 0.988 199 T HN 0.723 nan 8.240 nan 0.000 0.530 200 T N -1.005 113.495 114.554 -0.090 0.000 2.906 200 T HA 0.650 4.949 4.350 -0.085 0.000 0.295 200 T C -3.382 170.714 174.700 -1.006 0.000 1.075 200 T CA -2.384 59.311 62.100 -0.674 0.000 1.005 200 T CB 1.857 70.437 68.868 -0.480 0.000 1.136 200 T HN -0.228 nan 8.240 nan 0.000 0.498 201 P HA 0.133 nan 4.420 nan 0.000 0.267 201 P C -1.631 175.045 177.300 -1.041 0.000 1.201 201 P CA -1.038 60.993 63.100 -1.782 0.000 0.775 201 P CB 0.084 30.052 31.700 -2.888 0.000 0.854 202 P HA 0.030 nan 4.420 nan 0.000 0.247 202 P C 0.170 177.252 177.300 -0.362 0.000 1.225 202 P CA 0.359 63.104 63.100 -0.591 0.000 0.768 202 P CB -0.144 31.465 31.700 -0.150 0.000 1.020 203 L N -2.522 118.485 121.223 -0.359 0.000 3.839 203 L HA -0.204 4.085 4.340 -0.085 0.000 0.416 203 L C 0.363 177.208 176.870 -0.042 0.000 1.195 203 L CA 0.066 54.813 54.840 -0.154 0.000 0.946 203 L CB -2.254 39.738 42.059 -0.111 0.000 1.891 203 L HN 0.092 nan 8.230 nan 0.000 0.963 204 L N 0.563 121.758 121.223 -0.047 0.000 2.490 204 L HA 0.035 4.324 4.340 -0.085 0.000 0.274 204 L C 1.148 178.022 176.870 0.006 0.000 1.201 204 L CA 0.364 55.192 54.840 -0.020 0.000 0.869 204 L CB 0.178 42.209 42.059 -0.046 0.000 1.123 204 L HN 0.182 nan 8.230 nan 0.000 0.484 205 E N 2.475 122.684 120.200 0.015 0.000 2.028 205 E HA 0.144 4.443 4.350 -0.085 0.000 0.275 205 E C -0.227 176.377 176.600 0.007 0.000 1.171 205 E CA -0.287 56.135 56.400 0.036 0.000 1.186 205 E CB 0.162 29.892 29.700 0.050 0.000 1.256 205 E HN 0.615 nan 8.360 nan 0.000 0.474 206 C N 0.957 120.247 119.300 -0.017 0.000 3.255 206 C HA 0.247 4.656 4.460 -0.085 0.000 0.282 206 C C 0.494 175.453 174.990 -0.051 0.000 1.441 206 C CA -0.572 58.421 59.018 -0.042 0.000 1.785 206 C CB -0.505 27.185 27.740 -0.083 0.000 2.583 206 C HN 0.270 nan 8.230 nan 0.000 0.615 207 V N 1.239 121.106 119.914 -0.077 0.000 2.513 207 V HA 0.447 4.516 4.120 -0.085 0.000 0.299 207 V C 0.054 176.007 176.094 -0.235 0.000 1.035 207 V CA 0.193 62.364 62.300 -0.216 0.000 0.889 207 V CB 1.779 33.334 31.823 -0.446 0.000 0.988 207 V HN 0.314 nan 8.190 nan 0.000 0.440 208 T N 4.285 118.666 114.554 -0.289 0.000 2.781 208 T HA 0.326 4.625 4.350 -0.085 0.000 0.305 208 T C -0.573 173.919 174.700 -0.346 0.000 1.001 208 T CA -0.086 61.868 62.100 -0.242 0.000 0.950 208 T CB 0.081 68.822 68.868 -0.211 0.000 0.955 208 T HN 0.567 nan 8.240 nan 0.000 0.471 209 W N 3.544 124.637 121.300 -0.345 0.000 2.272 209 W HA 0.554 5.162 4.660 -0.088 0.000 0.318 209 W C 0.107 176.513 176.519 -0.187 0.000 1.255 209 W CA -0.736 56.425 57.345 -0.308 0.000 1.200 209 W CB 0.559 29.727 29.460 -0.487 0.000 1.170 209 W HN 0.450 nan 8.180 nan 0.000 0.549 210 I N 4.583 125.216 120.570 0.104 0.000 2.521 210 I HA 0.154 4.273 4.170 -0.085 0.000 0.277 210 I C -0.806 175.379 176.117 0.113 0.000 1.054 210 I CA -0.792 60.530 61.300 0.036 0.000 1.117 210 I CB 0.747 38.601 38.000 -0.242 0.000 1.217 210 I HN -0.074 nan 8.210 nan 0.000 0.469 211 V N 6.634 126.687 119.914 0.231 0.000 2.383 211 V HA 0.284 4.354 4.120 -0.085 0.000 0.275 211 V C 0.216 176.462 176.094 0.254 0.000 1.036 211 V CA -0.625 61.774 62.300 0.166 0.000 0.889 211 V CB 1.354 33.266 31.823 0.149 0.000 0.985 211 V HN 0.368 nan 8.190 nan 0.000 0.459 212 L N 4.904 126.167 121.223 0.067 0.000 2.380 212 L HA 0.252 4.541 4.340 -0.085 0.000 0.273 212 L C 1.542 178.442 176.870 0.050 0.000 1.138 212 L CA 0.563 55.423 54.840 0.035 0.000 0.832 212 L CB 0.273 42.319 42.059 -0.023 0.000 1.124 212 L HN 0.662 nan 8.230 nan 0.000 0.454 213 K N 2.141 122.421 120.400 -0.199 0.000 2.025 213 K HA -0.104 4.165 4.320 -0.085 0.000 0.207 213 K C 0.494 177.089 176.600 -0.010 0.000 1.049 213 K CA 0.991 57.084 56.287 -0.324 0.000 0.933 213 K CB 0.154 32.175 32.500 -0.800 0.000 0.714 213 K HN 0.699 nan 8.250 nan 0.000 0.438 214 E N 2.383 122.541 120.200 -0.069 0.000 2.180 214 E HA 0.133 4.432 4.350 -0.085 0.000 0.283 214 E C -2.350 174.281 176.600 0.051 0.000 1.061 214 E CA -2.378 54.018 56.400 -0.007 0.000 0.861 214 E CB 0.975 30.641 29.700 -0.058 0.000 1.056 214 E HN 0.157 nan 8.360 nan 0.000 0.407 215 P HA 0.202 nan 4.420 nan 0.000 0.278 215 P C -0.257 177.090 177.300 0.078 0.000 1.266 215 P CA -0.403 62.742 63.100 0.074 0.000 0.807 215 P CB 0.900 32.605 31.700 0.009 0.000 1.094 216 I N -1.808 118.814 120.570 0.087 0.000 2.577 216 I HA 0.569 4.688 4.170 -0.085 0.000 0.305 216 I C 0.070 176.251 176.117 0.106 0.000 0.986 216 I CA -0.911 60.442 61.300 0.089 0.000 1.189 216 I CB 1.764 39.820 38.000 0.094 0.000 1.355 216 I HN 0.249 nan 8.210 nan 0.000 0.476 217 S N 4.522 120.275 115.700 0.087 0.000 2.525 217 S HA 0.805 5.224 4.470 -0.085 0.000 0.290 217 S C -0.314 174.322 174.600 0.059 0.000 1.152 217 S CA -0.550 57.697 58.200 0.080 0.000 1.072 217 S CB 1.657 64.895 63.200 0.064 0.000 1.027 217 S HN 0.997 nan 8.310 nan 0.000 0.500 218 V N -0.204 119.732 119.914 0.038 0.000 2.962 218 V HA 0.876 4.945 4.120 -0.085 0.000 0.313 218 V C 0.039 176.112 176.094 -0.034 0.000 1.099 218 V CA -0.742 61.555 62.300 -0.006 0.000 0.971 218 V CB 1.317 33.112 31.823 -0.048 0.000 1.028 218 V HN 1.191 nan 8.190 nan 0.000 0.430 219 S N 1.568 117.237 115.700 -0.052 0.000 2.603 219 S HA 0.248 4.667 4.470 -0.085 0.000 0.268 219 S C 1.415 175.964 174.600 -0.086 0.000 1.317 219 S CA 0.458 58.626 58.200 -0.053 0.000 1.012 219 S CB 1.231 64.406 63.200 -0.042 0.000 0.926 219 S HN 1.574 nan 8.310 nan 0.000 0.539 220 S N 1.110 116.772 115.700 -0.063 0.000 2.374 220 S HA -0.193 4.226 4.470 -0.085 0.000 0.227 220 S C 1.557 176.100 174.600 -0.095 0.000 1.037 220 S CA 1.916 60.075 58.200 -0.069 0.000 1.024 220 S CB -0.825 62.351 63.200 -0.040 0.000 0.861 220 S HN 0.816 nan 8.310 nan 0.000 0.456 221 E N 1.004 121.155 120.200 -0.082 0.000 2.106 221 E HA -0.097 4.202 4.350 -0.085 0.000 0.192 221 E C 2.381 178.900 176.600 -0.136 0.000 0.984 221 E CA 1.224 57.572 56.400 -0.087 0.000 0.806 221 E CB -0.236 29.429 29.700 -0.059 0.000 0.750 221 E HN 0.655 nan 8.360 nan 0.000 0.458 222 Q N -0.072 119.626 119.800 -0.170 0.000 2.079 222 Q HA -0.104 4.185 4.340 -0.085 0.000 0.200 222 Q C 2.202 177.899 176.000 -0.504 0.000 0.974 222 Q CA 1.508 57.154 55.803 -0.261 0.000 0.840 222 Q CB -0.021 28.580 28.738 -0.227 0.000 0.898 222 Q HN 0.201 nan 8.270 nan 0.000 0.430 223 V N 1.097 120.706 119.914 -0.509 0.000 2.626 223 V HA -0.212 3.857 4.120 -0.085 0.000 0.252 223 V C 2.168 178.024 176.094 -0.395 0.000 1.067 223 V CA 1.112 63.012 62.300 -0.666 0.000 1.081 223 V CB -0.494 31.101 31.823 -0.381 0.000 0.686 223 V HN 0.334 nan 8.190 nan 0.000 0.468 224 L N -0.243 120.844 121.223 -0.225 0.000 2.042 224 L HA -0.212 4.077 4.340 -0.085 0.000 0.210 224 L C 2.696 179.508 176.870 -0.096 0.000 1.076 224 L CA 1.723 56.495 54.840 -0.114 0.000 0.749 224 L CB -0.407 41.605 42.059 -0.079 0.000 0.893 224 L HN 0.284 nan 8.230 nan 0.000 0.432 225 K N -0.940 119.386 120.400 -0.123 0.000 2.209 225 K HA -0.152 4.117 4.320 -0.085 0.000 0.204 225 K C 2.013 178.603 176.600 -0.015 0.000 1.048 225 K CA 1.021 57.266 56.287 -0.069 0.000 0.940 225 K CB -0.112 32.344 32.500 -0.073 0.000 0.729 225 K HN 0.176 nan 8.250 nan 0.000 0.451 226 F N 1.543 121.254 119.950 -0.397 0.000 2.146 226 F HA -0.076 4.408 4.527 -0.073 0.000 0.298 226 F C 2.097 177.699 175.800 -0.330 0.000 1.096 226 F CA 1.034 58.645 58.000 -0.649 0.000 1.275 226 F CB -0.667 37.537 39.000 -1.326 0.000 1.008 226 F HN -0.049 nan 8.300 nan 0.000 0.480 227 R N 0.211 120.738 120.500 0.046 0.000 2.285 227 R HA -0.099 4.190 4.340 -0.085 0.000 0.213 227 R C 1.490 177.863 176.300 0.122 0.000 1.068 227 R CA 0.693 56.918 56.100 0.209 0.000 1.004 227 R CB -0.296 30.105 30.300 0.167 0.000 0.873 227 R HN 0.272 nan 8.270 nan 0.000 0.467 228 K N 0.336 120.767 120.400 0.050 0.000 2.404 228 K HA 0.159 4.428 4.320 -0.085 0.000 0.194 228 K C 0.307 176.907 176.600 0.000 0.000 1.023 228 K CA -0.005 56.292 56.287 0.016 0.000 1.094 228 K CB 0.345 32.839 32.500 -0.011 0.000 0.841 228 K HN 0.073 nan 8.250 nan 0.000 0.523 229 L N 0.705 121.939 121.223 0.018 0.000 2.479 229 L HA 0.159 4.449 4.340 -0.085 0.000 0.249 229 L C 0.102 176.953 176.870 -0.032 0.000 1.178 229 L CA -0.386 54.452 54.840 -0.003 0.000 0.811 229 L CB 0.531 42.623 42.059 0.054 0.000 1.187 229 L HN 0.110 nan 8.230 nan 0.000 0.480 230 N N -0.865 117.809 118.700 -0.044 0.000 2.272 230 N HA 0.282 4.971 4.740 -0.085 0.000 0.305 230 N C -0.095 175.395 175.510 -0.033 0.000 1.103 230 N CA -0.683 52.337 53.050 -0.051 0.000 0.791 230 N CB 1.924 40.412 38.487 0.002 0.000 1.356 230 N HN 0.344 nan 8.380 nan 0.000 0.486 231 F N 0.566 120.532 119.950 0.027 0.000 2.234 231 F HA -0.029 4.430 4.527 -0.114 0.000 0.296 231 F C 1.538 177.305 175.800 -0.054 0.000 1.089 231 F CA 0.346 58.336 58.000 -0.017 0.000 1.343 231 F CB -0.218 38.782 39.000 0.000 0.000 1.040 231 F HN 0.485 nan 8.300 nan 0.000 0.498 232 N N 0.860 119.660 118.700 0.167 0.000 2.503 232 N HA 0.182 4.871 4.740 -0.085 0.000 0.267 232 N C 0.450 175.973 175.510 0.023 0.000 1.214 232 N CA 0.327 53.418 53.050 0.070 0.000 0.959 232 N CB 0.867 39.394 38.487 0.066 0.000 1.142 232 N HN 0.112 nan 8.380 nan 0.000 0.455 233 G N -0.185 108.613 108.800 -0.004 0.000 2.588 233 G HA2 0.095 4.005 3.960 -0.085 0.000 0.281 233 G HA3 0.095 4.005 3.960 -0.085 0.000 0.281 233 G C -0.319 174.575 174.900 -0.009 0.000 1.236 233 G CA -0.562 44.527 45.100 -0.018 0.000 0.969 233 G HN 0.728 nan 8.290 nan 0.000 0.504 234 E N -0.941 119.250 120.200 -0.015 0.000 2.415 234 E HA 0.329 4.628 4.350 -0.085 0.000 0.262 234 E C 1.340 177.937 176.600 -0.006 0.000 1.038 234 E CA 0.943 57.336 56.400 -0.011 0.000 0.921 234 E CB 0.323 30.014 29.700 -0.015 0.000 0.950 234 E HN 0.938 nan 8.360 nan 0.000 0.438 235 G N 2.830 111.628 108.800 -0.003 0.000 2.168 235 G HA2 -0.299 3.610 3.960 -0.085 0.000 0.263 235 G HA3 -0.299 3.610 3.960 -0.085 0.000 0.263 235 G C -0.050 174.853 174.900 0.004 0.000 0.977 235 G CA 0.733 45.833 45.100 -0.000 0.000 0.659 235 G HN 0.570 nan 8.290 nan 0.000 0.533 236 E N 0.183 120.387 120.200 0.008 0.000 2.232 236 E HA 0.501 4.800 4.350 -0.085 0.000 0.264 236 E C -2.495 174.117 176.600 0.021 0.000 0.973 236 E CA -2.209 54.199 56.400 0.014 0.000 0.849 236 E CB 1.126 30.835 29.700 0.015 0.000 1.198 236 E HN 0.091 nan 8.360 nan 0.000 0.407 237 P HA -0.015 nan 4.420 nan 0.000 0.269 237 P C -0.830 176.497 177.300 0.045 0.000 1.209 237 P CA 0.101 63.220 63.100 0.032 0.000 0.776 237 P CB 0.445 32.165 31.700 0.032 0.000 0.876 238 E N 1.690 121.918 120.200 0.046 0.000 2.344 238 E HA 0.079 4.378 4.350 -0.085 0.000 0.270 238 E C -0.538 176.113 176.600 0.086 0.000 1.021 238 E CA -0.078 56.357 56.400 0.058 0.000 0.887 238 E CB 0.353 30.079 29.700 0.044 0.000 0.997 238 E HN 0.209 nan 8.360 nan 0.000 0.429 239 E N 4.647 124.920 120.200 0.121 0.000 2.373 239 E HA 0.218 4.517 4.350 -0.085 0.000 0.251 239 E C -1.197 175.512 176.600 0.181 0.000 0.923 239 E CA -0.439 56.078 56.400 0.194 0.000 0.798 239 E CB 0.599 30.459 29.700 0.266 0.000 1.303 239 E HN 0.509 nan 8.360 nan 0.000 0.412 240 L N 3.750 125.037 121.223 0.107 0.000 2.525 240 L HA 0.111 4.400 4.340 -0.085 0.000 0.278 240 L C 0.963 177.697 176.870 -0.227 0.000 1.218 240 L CA 0.453 55.294 54.840 0.002 0.000 0.878 240 L CB 0.331 42.423 42.059 0.054 0.000 1.127 240 L HN 0.569 nan 8.230 nan 0.000 0.492 241 M N 6.216 125.530 119.600 -0.477 0.000 2.557 241 M HA 0.333 4.763 4.480 -0.085 0.000 0.328 241 M C -0.715 175.393 176.300 -0.320 0.000 1.423 241 M CA -0.305 54.345 55.300 -1.083 0.000 1.418 241 M CB -0.070 32.116 32.600 -0.690 0.000 1.381 241 M HN 0.464 nan 8.290 nan 0.000 0.467 242 V N 0.966 120.731 119.914 -0.248 0.000 3.114 242 V HA 0.564 4.633 4.120 -0.085 0.000 0.308 242 V C -0.400 175.694 176.094 -0.000 0.000 1.168 242 V CA -0.922 61.380 62.300 0.005 0.000 1.015 242 V CB 1.965 33.909 31.823 0.202 0.000 1.050 242 V HN 0.747 nan 8.190 nan 0.000 0.433 243 D N 2.049 122.480 120.400 0.052 0.000 2.708 243 D HA -0.154 4.435 4.640 -0.085 0.000 0.236 243 D C 0.168 176.235 176.300 -0.388 0.000 1.146 243 D CA 1.379 55.426 54.000 0.078 0.000 0.662 243 D CB -0.951 39.892 40.800 0.073 0.000 1.059 243 D HN 1.059 nan 8.370 nan 0.000 0.428 244 N N 0.595 119.013 118.700 -0.471 0.000 3.250 244 N HA 0.097 4.786 4.740 -0.085 0.000 0.307 244 N C -0.095 175.100 175.510 -0.525 0.000 1.355 244 N CA -0.490 51.893 53.050 -1.113 0.000 1.192 244 N CB -0.470 37.571 38.487 -0.743 0.000 1.478 244 N HN 0.436 nan 8.380 nan 0.000 0.543 245 W N -0.640 120.507 121.300 -0.254 0.000 2.936 245 W HA 0.527 5.136 4.660 -0.085 0.000 0.338 245 W C -0.672 176.004 176.519 0.262 0.000 1.121 245 W CA -1.067 56.354 57.345 0.127 0.000 1.209 245 W CB 0.811 30.324 29.460 0.088 0.000 1.420 245 W HN -0.086 nan 8.180 nan 0.000 0.516 246 R N 4.088 124.857 120.500 0.448 0.000 2.312 246 R HA 0.399 4.688 4.340 -0.085 0.000 0.311 246 R C -2.091 174.366 176.300 0.261 0.000 1.004 246 R CA -1.512 54.723 56.100 0.225 0.000 0.902 246 R CB 1.430 31.860 30.300 0.217 0.000 1.073 246 R HN 0.163 nan 8.270 nan 0.000 0.457 247 P HA 0.037 nan 4.420 nan 0.000 0.272 247 P C -0.880 176.461 177.300 0.068 0.000 1.230 247 P CA -0.239 62.984 63.100 0.206 0.000 0.788 247 P CB 0.751 32.511 31.700 0.099 0.000 0.949 248 A N 2.830 125.674 122.820 0.040 0.000 2.540 248 A HA 0.073 4.342 4.320 -0.085 0.000 0.239 248 A C 0.535 178.090 177.584 -0.049 0.000 1.061 248 A CA 0.231 52.241 52.037 -0.045 0.000 0.758 248 A CB -0.407 18.557 19.000 -0.060 0.000 0.991 248 A HN 0.461 nan 8.150 nan 0.000 0.502 249 Q N 1.067 120.825 119.800 -0.069 0.000 2.215 249 Q HA 0.463 4.752 4.340 -0.085 0.000 0.256 249 Q C -2.493 173.473 176.000 -0.057 0.000 0.972 249 Q CA -2.121 53.652 55.803 -0.049 0.000 0.889 249 Q CB 0.336 29.059 28.738 -0.025 0.000 1.281 249 Q HN 0.473 nan 8.270 nan 0.000 0.456 250 P HA -0.021 nan 4.420 nan 0.000 0.264 250 P C 0.557 177.833 177.300 -0.040 0.000 1.193 250 P CA -0.128 62.947 63.100 -0.041 0.000 0.763 250 P CB 0.503 32.186 31.700 -0.028 0.000 0.810 251 L N 3.632 124.820 121.223 -0.057 0.000 2.141 251 L HA -0.139 4.150 4.340 -0.085 0.000 0.209 251 L C 1.066 177.927 176.870 -0.014 0.000 1.094 251 L CA 1.674 56.478 54.840 -0.059 0.000 0.763 251 L CB -0.669 41.339 42.059 -0.085 0.000 0.908 251 L HN 0.362 nan 8.230 nan 0.000 0.437 252 K N -0.648 119.746 120.400 -0.010 0.000 1.939 252 K HA -0.356 3.913 4.320 -0.085 0.000 0.165 252 K C 0.476 177.082 176.600 0.010 0.000 1.508 252 K CA 1.818 58.107 56.287 0.004 0.000 0.525 252 K CB -1.578 30.932 32.500 0.016 0.000 0.615 252 K HN 0.417 nan 8.250 nan 0.000 0.888 253 N N 2.310 121.023 118.700 0.022 0.000 3.259 253 N HA 0.073 4.762 4.740 -0.085 0.000 0.308 253 N C -0.292 175.242 175.510 0.040 0.000 1.334 253 N CA -0.044 53.022 53.050 0.026 0.000 1.202 253 N CB 0.188 38.691 38.487 0.026 0.000 1.485 253 N HN 0.128 nan 8.380 nan 0.000 0.549 254 R N 0.319 120.844 120.500 0.041 0.000 2.867 254 R HA 0.385 4.674 4.340 -0.085 0.000 0.268 254 R C -0.942 175.388 176.300 0.049 0.000 1.014 254 R CA -0.677 55.463 56.100 0.067 0.000 0.946 254 R CB 2.071 32.437 30.300 0.110 0.000 1.208 254 R HN 0.170 nan 8.270 nan 0.000 0.477 255 Q N 1.568 121.411 119.800 0.073 0.000 2.323 255 Q HA 0.429 4.719 4.340 -0.085 0.000 0.271 255 Q C -1.360 174.696 176.000 0.092 0.000 1.048 255 Q CA -0.579 55.257 55.803 0.056 0.000 0.792 255 Q CB 1.820 30.586 28.738 0.048 0.000 1.280 255 Q HN 0.524 nan 8.270 nan 0.000 0.441 256 I N 3.800 124.406 120.570 0.059 0.000 2.325 256 I HA 0.305 4.424 4.170 -0.085 0.000 0.291 256 I C -0.219 175.965 176.117 0.111 0.000 1.019 256 I CA -0.360 61.001 61.300 0.101 0.000 1.302 256 I CB 1.086 39.081 38.000 -0.008 0.000 1.401 256 I HN 0.407 nan 8.210 nan 0.000 0.485 257 K N 4.905 125.395 120.400 0.151 0.000 2.118 257 K HA 0.810 5.079 4.320 -0.085 0.000 0.254 257 K C -0.623 176.041 176.600 0.107 0.000 0.961 257 K CA -0.704 55.635 56.287 0.085 0.000 0.876 257 K CB 2.029 34.555 32.500 0.043 0.000 1.077 257 K HN 0.660 nan 8.250 nan 0.000 0.440 258 A N 0.563 123.353 122.820 -0.051 0.000 2.350 258 A HA 0.297 4.567 4.320 -0.085 0.000 0.324 258 A C 0.471 177.796 177.584 -0.431 0.000 1.118 258 A CA -0.686 51.190 52.037 -0.269 0.000 0.783 258 A CB 1.139 19.849 19.000 -0.484 0.000 1.236 258 A HN 0.754 nan 8.150 nan 0.000 0.457 259 S N 0.676 116.038 115.700 -0.565 0.000 2.593 259 S HA 0.329 4.748 4.470 -0.085 0.000 0.217 259 S C 0.069 174.634 174.600 -0.059 0.000 0.966 259 S CA 0.192 58.086 58.200 -0.509 0.000 0.914 259 S CB -0.878 61.672 63.200 -1.082 0.000 0.776 259 S HN 1.165 nan 8.310 nan 0.000 0.523 260 F N -0.572 119.368 119.950 -0.016 0.000 2.599 260 F HA 0.778 5.253 4.527 -0.085 0.000 0.311 260 F C -0.484 175.409 175.800 0.154 0.000 1.076 260 F CA -1.688 56.376 58.000 0.106 0.000 0.937 260 F CB 1.132 40.068 39.000 -0.106 0.000 1.282 260 F HN -0.113 nan 8.300 nan 0.000 0.460 261 K N 0.000 120.348 120.400 -0.086 0.000 2.780 261 K HA 0.000 4.269 4.320 -0.085 0.000 0.191 261 K CA 0.000 56.034 56.287 -0.421 0.000 0.838 261 K CB 0.000 32.103 32.500 -0.661 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543