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 2quf_1_B DATA FIRST_RESID 2 DATA SEQUENCE EPDLFYILGN KVRRDLLSHL TAMEAYFSLL SSKVSVSSTA VAKHLKIMER DATA SEQUENCE EGVLQSXXXX XXXXXXXXXY YKISIAKSYV FTLTPEMFWY KGLDLGDAEL DATA SEQUENCE RDFEISLSGL DTEPSTLKEM ITDFIKANKE LEKVLEAFKT IESYRSSLMR DATA SEQUENCE KIKEAYLKEI GDMTQLAILH YLLLNGRATV EELSDRLNLK EREVREKISE DATA SEQUENCE MARFVPVKII NDNTVVLDED QIL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.643 176.600 0.072 0.000 1.382 2 E CA 0.000 56.446 56.400 0.077 0.000 0.976 2 E CB 0.000 29.737 29.700 0.062 0.000 0.812 3 P HA 0.268 nan 4.420 nan 0.000 0.282 3 P C -1.129 176.191 177.300 0.034 0.000 1.262 3 P CA -0.116 63.014 63.100 0.051 0.000 0.773 3 P CB 0.852 32.575 31.700 0.038 0.000 0.879 4 D N 3.079 123.507 120.400 0.046 0.000 2.545 4 D HA 0.030 4.537 4.640 -0.223 0.000 0.227 4 D C 1.086 177.375 176.300 -0.019 0.000 1.150 4 D CA 0.101 54.125 54.000 0.041 0.000 1.046 4 D CB -0.068 40.788 40.800 0.093 0.000 1.098 4 D HN 0.288 nan 8.370 nan 0.000 0.502 5 L N 1.873 122.958 121.223 -0.230 0.000 2.079 5 L HA -0.198 4.008 4.340 -0.223 0.000 0.210 5 L C 1.805 178.472 176.870 -0.338 0.000 1.081 5 L CA 0.717 55.333 54.840 -0.374 0.000 0.752 5 L CB -0.323 41.314 42.059 -0.704 0.000 0.896 5 L HN 0.331 nan 8.230 nan 0.000 0.433 6 F N -0.760 119.025 119.950 -0.275 0.000 2.095 6 F HA -0.294 4.100 4.527 -0.221 0.000 0.298 6 F C 2.557 178.299 175.800 -0.097 0.000 1.104 6 F CA 1.502 59.364 58.000 -0.231 0.000 1.232 6 F CB -1.078 37.747 39.000 -0.293 0.000 0.987 6 F HN 0.033 nan 8.300 nan 0.000 0.475 7 Y N 0.681 121.004 120.300 0.038 0.000 2.128 7 Y HA -0.238 4.178 4.550 -0.223 0.000 0.284 7 Y C 2.270 178.160 175.900 -0.017 0.000 1.154 7 Y CA 1.297 59.399 58.100 0.003 0.000 1.149 7 Y CB -0.555 37.904 38.460 -0.000 0.000 0.976 7 Y HN -0.075 nan 8.280 nan 0.000 0.505 8 I N 0.417 120.890 120.570 -0.162 0.000 2.127 8 I HA -0.305 3.731 4.170 -0.223 0.000 0.241 8 I C 2.292 178.276 176.117 -0.221 0.000 1.075 8 I CA 1.535 62.684 61.300 -0.252 0.000 1.334 8 I CB -1.548 36.370 38.000 -0.136 0.000 1.040 8 I HN 0.315 nan 8.210 nan 0.000 0.405 9 L N 0.410 121.545 121.223 -0.148 0.000 2.552 9 L HA 0.029 4.235 4.340 -0.223 0.000 0.227 9 L C 2.408 179.229 176.870 -0.082 0.000 1.146 9 L CA 0.521 55.299 54.840 -0.104 0.000 0.858 9 L CB -0.944 41.075 42.059 -0.066 0.000 0.969 9 L HN 0.257 nan 8.230 nan 0.000 0.451 10 G N 0.054 108.794 108.800 -0.101 0.000 2.498 10 G HA2 -0.230 3.596 3.960 -0.223 0.000 0.219 10 G HA3 -0.230 3.596 3.960 -0.223 0.000 0.219 10 G C 0.732 175.575 174.900 -0.095 0.000 1.119 10 G CA 0.209 45.264 45.100 -0.075 0.000 0.766 10 G HN 0.357 nan 8.290 nan 0.000 0.552 11 N N -0.194 118.416 118.700 -0.150 0.000 2.417 11 N HA 0.186 4.793 4.740 -0.223 0.000 0.274 11 N C 0.974 176.381 175.510 -0.172 0.000 0.987 11 N CA -0.442 52.512 53.050 -0.160 0.000 0.912 11 N CB 1.284 39.643 38.487 -0.213 0.000 1.177 11 N HN -0.036 nan 8.380 nan 0.000 0.490 12 K N 1.553 121.880 120.400 -0.121 0.000 2.077 12 K HA -0.158 4.028 4.320 -0.223 0.000 0.213 12 K C 1.605 178.120 176.600 -0.141 0.000 1.051 12 K CA 1.638 57.865 56.287 -0.101 0.000 0.929 12 K CB 0.094 32.555 32.500 -0.064 0.000 0.715 12 K HN 0.373 nan 8.250 nan 0.000 0.451 13 V N 1.159 120.940 119.914 -0.222 0.000 2.261 13 V HA -0.255 3.731 4.120 -0.223 0.000 0.246 13 V C 2.238 178.142 176.094 -0.317 0.000 1.047 13 V CA 1.693 63.827 62.300 -0.277 0.000 1.015 13 V CB -0.515 31.081 31.823 -0.380 0.000 0.642 13 V HN 0.311 nan 8.190 nan 0.000 0.446 14 R N -0.293 119.932 120.500 -0.459 0.000 2.117 14 R HA -0.203 4.003 4.340 -0.223 0.000 0.243 14 R C 2.518 178.711 176.300 -0.177 0.000 1.143 14 R CA 1.718 57.627 56.100 -0.317 0.000 0.968 14 R CB -0.441 29.673 30.300 -0.310 0.000 0.863 14 R HN 0.424 nan 8.270 nan 0.000 0.444 15 R N 0.474 120.884 120.500 -0.150 0.000 2.092 15 R HA -0.150 4.056 4.340 -0.223 0.000 0.231 15 R C 1.627 177.898 176.300 -0.049 0.000 1.119 15 R CA 1.778 57.828 56.100 -0.084 0.000 0.970 15 R CB -0.118 30.143 30.300 -0.064 0.000 0.864 15 R HN 0.138 nan 8.270 nan 0.000 0.440 16 D N -0.235 120.135 120.400 -0.050 0.000 2.194 16 D HA -0.062 4.444 4.640 -0.223 0.000 0.204 16 D C 1.868 178.221 176.300 0.087 0.000 0.964 16 D CA 0.631 54.641 54.000 0.016 0.000 0.846 16 D CB 0.176 40.979 40.800 0.004 0.000 0.962 16 D HN 0.129 nan 8.370 nan 0.000 0.490 17 L N -0.066 121.147 121.223 -0.016 0.000 1.994 17 L HA -0.150 4.056 4.340 -0.223 0.000 0.208 17 L C 2.487 179.365 176.870 0.013 0.000 1.071 17 L CA 0.874 55.701 54.840 -0.022 0.000 0.745 17 L CB -0.411 41.592 42.059 -0.094 0.000 0.892 17 L HN 0.148 nan 8.230 nan 0.000 0.431 18 L N -0.544 120.669 121.223 -0.017 0.000 2.131 18 L HA -0.175 4.031 4.340 -0.223 0.000 0.210 18 L C 2.760 179.639 176.870 0.015 0.000 1.092 18 L CA 1.346 56.183 54.840 -0.004 0.000 0.759 18 L CB -0.592 41.452 42.059 -0.024 0.000 0.903 18 L HN 0.411 nan 8.230 nan 0.000 0.435 19 S N -1.901 113.794 115.700 -0.009 0.000 2.453 19 S HA -0.154 4.182 4.470 -0.223 0.000 0.231 19 S C 1.612 176.092 174.600 -0.200 0.000 1.005 19 S CA 0.738 58.907 58.200 -0.053 0.000 0.949 19 S CB -0.386 62.765 63.200 -0.081 0.000 0.774 19 S HN 0.495 nan 8.310 nan 0.000 0.510 20 H N 1.003 119.955 119.070 -0.197 0.000 2.370 20 H HA 0.373 4.795 4.556 -0.222 0.000 0.304 20 H C 1.882 177.193 175.328 -0.028 0.000 1.055 20 H CA 1.007 56.853 56.048 -0.336 0.000 1.373 20 H CB -0.258 29.277 29.762 -0.378 0.000 1.423 20 H HN 0.190 nan 8.280 nan 0.000 0.533 21 L N 0.841 122.131 121.223 0.111 0.000 2.349 21 L HA -0.144 4.062 4.340 -0.223 0.000 0.220 21 L C 1.861 178.792 176.870 0.101 0.000 1.130 21 L CA 1.569 56.471 54.840 0.104 0.000 0.791 21 L CB -0.369 41.733 42.059 0.071 0.000 0.918 21 L HN 0.513 nan 8.230 nan 0.000 0.444 22 T N -4.148 110.467 114.554 0.102 0.000 3.100 22 T HA 0.247 4.464 4.350 -0.223 0.000 0.253 22 T C 0.803 175.522 174.700 0.032 0.000 1.118 22 T CA 0.443 62.600 62.100 0.095 0.000 1.058 22 T CB 0.253 69.204 68.868 0.139 0.000 0.953 22 T HN 0.217 nan 8.240 nan 0.000 0.515 23 A N 1.038 123.890 122.820 0.054 0.000 3.355 23 A HA 0.637 4.823 4.320 -0.223 0.000 0.290 23 A C 1.016 178.676 177.584 0.126 0.000 0.973 23 A CA -0.608 51.385 52.037 -0.072 0.000 0.933 23 A CB -0.058 18.684 19.000 -0.429 0.000 1.138 23 A HN 0.179 nan 8.150 nan 0.000 0.490 24 M N -0.084 119.581 119.600 0.108 0.000 2.476 24 M HA -0.004 4.342 4.480 -0.223 0.000 0.262 24 M C 1.372 177.709 176.300 0.062 0.000 1.079 24 M CA 1.102 56.481 55.300 0.132 0.000 1.104 24 M CB -1.079 31.601 32.600 0.133 0.000 1.409 24 M HN 0.659 nan 8.290 nan 0.000 0.467 25 E N 0.553 120.753 120.200 0.001 0.000 2.110 25 E HA -0.083 4.133 4.350 -0.223 0.000 0.193 25 E C 2.048 178.619 176.600 -0.048 0.000 0.988 25 E CA 1.705 58.088 56.400 -0.029 0.000 0.804 25 E CB -0.280 29.388 29.700 -0.053 0.000 0.745 25 E HN 0.513 nan 8.360 nan 0.000 0.458 26 A N -0.558 122.191 122.820 -0.119 0.000 1.973 26 A HA 0.119 4.305 4.320 -0.223 0.000 0.210 26 A C 0.213 177.671 177.584 -0.211 0.000 1.200 26 A CA 0.125 52.017 52.037 -0.241 0.000 0.707 26 A CB -0.054 18.663 19.000 -0.472 0.000 0.862 26 A HN 0.175 nan 8.150 nan 0.000 0.461 27 Y N -1.920 118.420 120.300 0.065 0.000 2.310 27 Y HA 0.390 4.806 4.550 -0.224 0.000 0.326 27 Y C 0.717 176.714 175.900 0.162 0.000 1.151 27 Y CA -0.497 57.691 58.100 0.147 0.000 1.195 27 Y CB 0.814 39.404 38.460 0.218 0.000 1.210 27 Y HN 0.266 nan 8.280 nan 0.000 0.483 28 F N 0.783 120.866 119.950 0.221 0.000 2.335 28 F HA -0.006 4.387 4.527 -0.224 0.000 0.296 28 F C 1.058 176.918 175.800 0.099 0.000 1.091 28 F CA 0.551 58.628 58.000 0.128 0.000 1.399 28 F CB 0.319 39.371 39.000 0.087 0.000 1.067 28 F HN 0.470 nan 8.300 nan 0.000 0.520 29 S N -1.258 114.587 115.700 0.241 0.000 2.745 29 S HA 0.440 4.776 4.470 -0.223 0.000 0.306 29 S C 0.096 174.624 174.600 -0.120 0.000 1.137 29 S CA -0.709 57.518 58.200 0.044 0.000 0.900 29 S CB 1.482 64.706 63.200 0.039 0.000 1.176 29 S HN 0.088 nan 8.310 nan 0.000 0.520 30 L N -0.388 120.683 121.223 -0.253 0.000 2.554 30 L HA 0.463 4.669 4.340 -0.223 0.000 0.225 30 L C -0.286 176.095 176.870 -0.815 0.000 1.104 30 L CA 0.303 54.913 54.840 -0.384 0.000 0.866 30 L CB -0.087 41.869 42.059 -0.171 0.000 1.047 30 L HN 0.433 nan 8.230 nan 0.000 0.468 31 L N -1.338 119.442 121.223 -0.738 0.000 2.354 31 L HA 0.412 4.618 4.340 -0.223 0.000 0.264 31 L C -0.011 176.627 176.870 -0.386 0.000 1.008 31 L CA -0.480 54.038 54.840 -0.537 0.000 0.819 31 L CB 2.400 44.324 42.059 -0.226 0.000 1.339 31 L HN -0.158 nan 8.230 nan 0.000 0.420 32 S N -0.006 115.634 115.700 -0.100 0.000 2.576 32 S HA 0.063 4.400 4.470 -0.223 0.000 0.276 32 S C 1.087 175.673 174.600 -0.024 0.000 1.339 32 S CA -0.529 57.677 58.200 0.011 0.000 1.039 32 S CB 1.505 64.734 63.200 0.047 0.000 0.902 32 S HN 0.692 nan 8.310 nan 0.000 0.516 33 S N 2.345 118.041 115.700 -0.007 0.000 2.400 33 S HA -0.128 4.208 4.470 -0.223 0.000 0.232 33 S C 1.758 176.351 174.600 -0.011 0.000 1.025 33 S CA 1.165 59.359 58.200 -0.010 0.000 0.993 33 S CB -0.118 63.081 63.200 -0.001 0.000 0.808 33 S HN 0.582 nan 8.310 nan 0.000 0.478 34 K N 0.872 121.267 120.400 -0.008 0.000 2.057 34 K HA 0.023 4.210 4.320 -0.223 0.000 0.206 34 K C 0.542 177.135 176.600 -0.012 0.000 1.050 34 K CA 0.729 57.011 56.287 -0.008 0.000 0.935 34 K CB -0.163 32.334 32.500 -0.005 0.000 0.715 34 K HN 0.117 nan 8.250 nan 0.000 0.439 35 V N 3.047 122.951 119.914 -0.016 0.000 1.983 35 V HA -0.055 3.931 4.120 -0.223 0.000 0.237 35 V C 0.326 176.406 176.094 -0.024 0.000 1.601 35 V CA 0.145 62.432 62.300 -0.022 0.000 1.566 35 V CB -0.707 31.097 31.823 -0.032 0.000 1.557 35 V HN 0.164 nan 8.190 nan 0.000 0.500 36 S N 3.594 119.284 115.700 -0.017 0.000 2.465 36 S HA 0.314 4.650 4.470 -0.223 0.000 0.307 36 S C -0.415 174.179 174.600 -0.010 0.000 1.187 36 S CA -0.247 57.944 58.200 -0.014 0.000 1.141 36 S CB 0.043 63.237 63.200 -0.010 0.000 1.108 36 S HN 0.378 nan 8.310 nan 0.000 0.525 37 V N 5.561 125.468 119.914 -0.012 0.000 2.623 37 V HA 0.411 4.397 4.120 -0.223 0.000 0.304 37 V C 0.204 176.295 176.094 -0.005 0.000 1.054 37 V CA -0.862 61.438 62.300 -0.001 0.000 0.882 37 V CB 1.995 33.825 31.823 0.011 0.000 1.002 37 V HN 1.017 nan 8.190 nan 0.000 0.424 38 S N 3.129 118.826 115.700 -0.005 0.000 2.561 38 S HA -0.021 4.315 4.470 -0.223 0.000 0.294 38 S C 1.441 176.033 174.600 -0.014 0.000 1.294 38 S CA 0.343 58.536 58.200 -0.011 0.000 1.055 38 S CB 0.848 64.040 63.200 -0.013 0.000 0.819 38 S HN 1.345 nan 8.310 nan 0.000 0.503 39 S N 1.495 117.186 115.700 -0.017 0.000 2.507 39 S HA -0.116 4.220 4.470 -0.223 0.000 0.235 39 S C 1.737 176.323 174.600 -0.024 0.000 0.988 39 S CA 0.917 59.105 58.200 -0.020 0.000 0.944 39 S CB -1.213 61.976 63.200 -0.018 0.000 0.762 39 S HN 1.080 nan 8.310 nan 0.000 0.526 40 T N -0.936 113.602 114.554 -0.027 0.000 2.978 40 T HA 0.347 4.563 4.350 -0.223 0.000 0.262 40 T C 1.951 176.618 174.700 -0.056 0.000 1.063 40 T CA 0.599 62.678 62.100 -0.035 0.000 1.140 40 T CB -0.570 68.279 68.868 -0.032 0.000 0.886 40 T HN 0.449 nan 8.240 nan 0.000 0.470 41 A N 1.462 124.249 122.820 -0.055 0.000 1.898 41 A HA 0.143 4.329 4.320 -0.223 0.000 0.216 41 A C 2.582 180.124 177.584 -0.072 0.000 1.181 41 A CA 1.471 53.454 52.037 -0.091 0.000 0.620 41 A CB -1.096 17.876 19.000 -0.046 0.000 0.819 41 A HN 0.398 nan 8.150 nan 0.000 0.442 42 V N 0.200 120.114 119.914 0.000 0.000 2.282 42 V HA -0.321 3.665 4.120 -0.223 0.000 0.249 42 V C 3.032 179.109 176.094 -0.030 0.000 1.057 42 V CA 2.108 64.421 62.300 0.021 0.000 1.032 42 V CB -1.447 30.367 31.823 -0.016 0.000 0.645 42 V HN 0.606 nan 8.190 nan 0.000 0.447 43 A N -0.283 122.507 122.820 -0.050 0.000 1.978 43 A HA -0.242 3.944 4.320 -0.223 0.000 0.220 43 A C 2.472 180.007 177.584 -0.081 0.000 1.170 43 A CA 2.374 54.377 52.037 -0.057 0.000 0.636 43 A CB -0.501 18.480 19.000 -0.032 0.000 0.810 43 A HN 0.408 nan 8.150 nan 0.000 0.448 44 K N -1.246 119.083 120.400 -0.119 0.000 2.031 44 K HA -0.102 4.084 4.320 -0.223 0.000 0.205 44 K C 2.089 178.587 176.600 -0.169 0.000 1.049 44 K CA 1.409 57.599 56.287 -0.161 0.000 0.939 44 K CB -0.882 31.480 32.500 -0.229 0.000 0.717 44 K HN 0.791 nan 8.250 nan 0.000 0.438 45 H N 0.457 119.471 119.070 -0.094 0.000 2.387 45 H HA 0.006 4.428 4.556 -0.223 0.000 0.299 45 H C 2.189 177.423 175.328 -0.157 0.000 1.099 45 H CA 1.902 57.879 56.048 -0.119 0.000 1.315 45 H CB -0.278 29.409 29.762 -0.124 0.000 1.380 45 H HN 0.202 nan 8.280 nan 0.000 0.513 46 L N 0.237 121.402 121.223 -0.097 0.000 2.131 46 L HA -0.173 4.033 4.340 -0.223 0.000 0.210 46 L C 2.552 179.289 176.870 -0.222 0.000 1.092 46 L CA 1.131 55.793 54.840 -0.297 0.000 0.759 46 L CB -0.148 41.584 42.059 -0.544 0.000 0.903 46 L HN 0.072 nan 8.230 nan 0.000 0.435 47 K N 0.453 120.786 120.400 -0.112 0.000 2.062 47 K HA -0.028 4.158 4.320 -0.223 0.000 0.205 47 K C 1.878 178.472 176.600 -0.011 0.000 1.051 47 K CA 1.116 57.380 56.287 -0.038 0.000 0.941 47 K CB -0.147 32.340 32.500 -0.020 0.000 0.719 47 K HN 0.121 nan 8.250 nan 0.000 0.440 48 I N 0.182 120.747 120.570 -0.009 0.000 2.286 48 I HA -0.302 3.734 4.170 -0.223 0.000 0.248 48 I C 2.153 178.294 176.117 0.040 0.000 1.115 48 I CA 1.277 62.600 61.300 0.039 0.000 1.392 48 I CB -0.177 37.852 38.000 0.047 0.000 1.065 48 I HN 0.192 nan 8.210 nan 0.000 0.418 49 M N -0.389 119.205 119.600 -0.009 0.000 2.200 49 M HA -0.182 4.164 4.480 -0.223 0.000 0.265 49 M C 2.253 178.556 176.300 0.006 0.000 1.066 49 M CA 1.517 56.807 55.300 -0.018 0.000 1.127 49 M CB -0.316 32.246 32.600 -0.064 0.000 1.379 49 M HN 0.177 nan 8.290 nan 0.000 0.420 50 E N 0.432 120.634 120.200 0.004 0.000 2.107 50 E HA -0.194 4.022 4.350 -0.223 0.000 0.191 50 E C 1.971 178.601 176.600 0.051 0.000 0.982 50 E CA 0.959 57.386 56.400 0.045 0.000 0.809 50 E CB 0.163 29.909 29.700 0.077 0.000 0.756 50 E HN 0.167 nan 8.360 nan 0.000 0.459 51 R N 0.421 120.949 120.500 0.047 0.000 2.193 51 R HA -0.142 4.064 4.340 -0.223 0.000 0.229 51 R C 1.680 178.014 176.300 0.056 0.000 1.110 51 R CA 1.405 57.535 56.100 0.051 0.000 0.988 51 R CB 0.043 30.375 30.300 0.054 0.000 0.871 51 R HN 0.087 nan 8.270 nan 0.000 0.458 52 E N -1.893 118.344 120.200 0.063 0.000 2.307 52 E HA 0.147 4.363 4.350 -0.223 0.000 0.195 52 E C 0.442 177.073 176.600 0.051 0.000 0.975 52 E CA 0.855 57.295 56.400 0.067 0.000 0.878 52 E CB 0.819 30.576 29.700 0.095 0.000 0.845 52 E HN 0.285 nan 8.360 nan 0.000 0.488 53 G N -0.375 108.452 108.800 0.046 0.000 2.173 53 G HA2 -0.175 3.651 3.960 -0.223 0.000 0.174 53 G HA3 -0.175 3.651 3.960 -0.223 0.000 0.174 53 G C 0.616 175.539 174.900 0.038 0.000 1.025 53 G CA 0.286 45.412 45.100 0.043 0.000 0.706 53 G HN 0.165 nan 8.290 nan 0.000 0.499 54 V N -0.431 119.503 119.914 0.032 0.000 2.922 54 V HA 0.420 4.406 4.120 -0.223 0.000 0.242 54 V C 1.594 177.709 176.094 0.035 0.000 1.094 54 V CA 1.108 63.421 62.300 0.022 0.000 1.106 54 V CB 0.076 31.898 31.823 -0.002 0.000 0.799 54 V HN 0.376 nan 8.190 nan 0.000 0.474 55 L N 0.150 121.401 121.223 0.047 0.000 2.331 55 L HA 0.732 4.938 4.340 -0.223 0.000 0.268 55 L C -0.512 176.429 176.870 0.119 0.000 1.015 55 L CA -0.413 54.480 54.840 0.088 0.000 0.807 55 L CB 1.675 43.784 42.059 0.083 0.000 1.293 55 L HN 0.161 nan 8.230 nan 0.000 0.451 56 Q N 0.451 120.346 119.800 0.159 0.000 2.429 56 Q HA 0.241 4.447 4.340 -0.223 0.000 0.247 56 Q C -0.910 175.150 176.000 0.101 0.000 0.915 56 Q CA -0.336 55.540 55.803 0.122 0.000 0.971 56 Q CB 1.723 30.504 28.738 0.071 0.000 1.468 56 Q HN 0.686 nan 8.270 nan 0.000 0.439 72 Y N 0.955 121.309 120.300 0.090 0.000 2.352 72 Y HA 0.648 5.063 4.550 -0.225 0.000 0.326 72 Y C 0.280 176.217 175.900 0.061 0.000 1.166 72 Y CA -0.613 57.520 58.100 0.056 0.000 1.182 72 Y CB 1.852 40.324 38.460 0.020 0.000 1.216 72 Y HN 0.233 nan 8.280 nan 0.000 0.474 73 K N 2.700 123.219 120.400 0.198 0.000 2.426 73 K HA 0.598 4.784 4.320 -0.223 0.000 0.251 73 K C -1.089 175.575 176.600 0.107 0.000 0.941 73 K CA -0.873 55.487 56.287 0.123 0.000 0.808 73 K CB 1.418 33.964 32.500 0.076 0.000 1.265 73 K HN 0.607 nan 8.250 nan 0.000 0.432 74 I N 3.113 123.730 120.570 0.078 0.000 2.533 74 I HA 0.086 4.122 4.170 -0.223 0.000 0.284 74 I C 1.318 177.465 176.117 0.050 0.000 1.109 74 I CA 0.756 62.091 61.300 0.059 0.000 1.412 74 I CB 1.594 39.622 38.000 0.046 0.000 1.396 74 I HN 0.813 nan 8.210 nan 0.000 0.543 75 S N 6.268 121.997 115.700 0.047 0.000 2.575 75 S HA 0.459 4.795 4.470 -0.223 0.000 0.237 75 S C 0.113 174.734 174.600 0.035 0.000 0.975 75 S CA -0.497 57.727 58.200 0.041 0.000 0.960 75 S CB -0.819 62.409 63.200 0.046 0.000 0.822 75 S HN 0.518 nan 8.310 nan 0.000 0.472 76 I N -3.310 117.279 120.570 0.032 0.000 3.074 76 I HA 0.929 4.965 4.170 -0.223 0.000 0.310 76 I C -0.931 175.202 176.117 0.027 0.000 1.153 76 I CA -1.782 59.537 61.300 0.031 0.000 0.993 76 I CB 2.002 40.025 38.000 0.037 0.000 1.237 76 I HN -0.061 nan 8.210 nan 0.000 0.443 77 A N 3.360 126.195 122.820 0.025 0.000 2.893 77 A HA 0.647 4.833 4.320 -0.223 0.000 0.333 77 A C -0.619 176.974 177.584 0.016 0.000 1.152 77 A CA -0.527 51.519 52.037 0.015 0.000 0.782 77 A CB 0.305 19.308 19.000 0.005 0.000 1.108 77 A HN 0.714 nan 8.150 nan 0.000 0.469 78 K N 0.373 120.795 120.400 0.036 0.000 2.385 78 K HA 0.754 4.940 4.320 -0.223 0.000 0.248 78 K C -0.742 175.903 176.600 0.075 0.000 0.955 78 K CA -0.564 55.761 56.287 0.065 0.000 0.816 78 K CB 2.328 34.922 32.500 0.156 0.000 1.250 78 K HN 0.463 nan 8.250 nan 0.000 0.434 79 S N 0.882 116.618 115.700 0.060 0.000 2.513 79 S HA 0.507 4.843 4.470 -0.223 0.000 0.299 79 S C -1.395 173.338 174.600 0.221 0.000 1.087 79 S CA -0.624 57.644 58.200 0.114 0.000 1.012 79 S CB 0.648 63.786 63.200 -0.103 0.000 1.044 79 S HN 0.389 nan 8.310 nan 0.000 0.485 80 Y N 0.487 120.848 120.300 0.101 0.000 2.621 80 Y HA 0.762 5.177 4.550 -0.225 0.000 0.334 80 Y C -0.257 175.695 175.900 0.086 0.000 1.074 80 Y CA -0.827 57.317 58.100 0.074 0.000 1.149 80 Y CB 1.674 40.114 38.460 -0.033 0.000 1.302 80 Y HN 0.353 nan 8.280 nan 0.000 0.501 81 V N 2.336 122.330 119.914 0.132 0.000 2.817 81 V HA 0.443 4.430 4.120 -0.223 0.000 0.303 81 V C -1.490 174.517 176.094 -0.145 0.000 1.151 81 V CA -0.808 61.416 62.300 -0.126 0.000 0.929 81 V CB 1.908 33.591 31.823 -0.233 0.000 1.030 81 V HN 0.595 nan 8.190 nan 0.000 0.427 82 F N 1.664 121.481 119.950 -0.221 0.000 2.645 82 F HA 0.930 5.323 4.527 -0.223 0.000 0.310 82 F C -0.701 174.971 175.800 -0.214 0.000 1.102 82 F CA -0.729 57.090 58.000 -0.301 0.000 0.952 82 F CB 2.058 41.110 39.000 0.087 0.000 1.326 82 F HN 0.293 nan 8.300 nan 0.000 0.456 83 T N 3.069 117.672 114.554 0.083 0.000 2.921 83 T HA 0.620 4.836 4.350 -0.223 0.000 0.297 83 T C -1.931 173.046 174.700 0.462 0.000 1.013 83 T CA -0.362 61.871 62.100 0.223 0.000 0.990 83 T CB 1.697 70.733 68.868 0.280 0.000 1.023 83 T HN 0.780 nan 8.240 nan 0.000 0.447 84 L N 4.217 125.678 121.223 0.397 0.000 2.427 84 L HA 0.656 4.863 4.340 -0.223 0.000 0.264 84 L C -0.019 176.983 176.870 0.220 0.000 0.989 84 L CA 0.025 55.081 54.840 0.359 0.000 0.865 84 L CB 0.932 43.160 42.059 0.282 0.000 1.209 84 L HN 0.903 nan 8.230 nan 0.000 0.430 85 T N 1.012 115.694 114.554 0.214 0.000 2.907 85 T HA 0.638 4.854 4.350 -0.223 0.000 0.290 85 T C -2.225 172.551 174.700 0.126 0.000 1.066 85 T CA -1.775 60.413 62.100 0.147 0.000 1.012 85 T CB 1.736 70.690 68.868 0.143 0.000 1.184 85 T HN 0.263 nan 8.240 nan 0.000 0.522 86 P HA 0.015 nan 4.420 nan 0.000 0.223 86 P C 0.864 178.212 177.300 0.080 0.000 1.144 86 P CA 0.800 63.942 63.100 0.070 0.000 0.783 86 P CB 0.149 31.880 31.700 0.051 0.000 0.771 87 E N -1.884 118.376 120.200 0.100 0.000 2.489 87 E HA 0.227 4.443 4.350 -0.223 0.000 0.204 87 E C 0.683 177.363 176.600 0.134 0.000 1.006 87 E CA 0.335 56.794 56.400 0.098 0.000 0.936 87 E CB 0.402 30.156 29.700 0.090 0.000 1.002 87 E HN 0.328 nan 8.360 nan 0.000 0.488 88 M N 0.424 120.138 119.600 0.190 0.000 2.371 88 M HA 0.421 4.767 4.480 -0.223 0.000 0.287 88 M C -1.807 174.730 176.300 0.395 0.000 1.149 88 M CA -0.592 54.869 55.300 0.268 0.000 0.929 88 M CB 3.075 35.850 32.600 0.291 0.000 1.683 88 M HN -0.043 nan 8.290 nan 0.000 0.470 89 F N 5.640 125.731 119.950 0.235 0.000 2.617 89 F HA 0.751 5.144 4.527 -0.223 0.000 0.325 89 F C -1.955 174.060 175.800 0.358 0.000 1.179 89 F CA -0.263 57.891 58.000 0.257 0.000 0.965 89 F CB 1.138 40.227 39.000 0.149 0.000 1.232 89 F HN 0.708 nan 8.300 nan 0.000 0.461 90 W N 7.280 128.293 121.300 -0.478 0.000 3.213 90 W HA 0.623 5.149 4.660 -0.224 0.000 0.318 90 W C -2.652 173.700 176.519 -0.279 0.000 1.248 90 W CA -1.596 55.457 57.345 -0.487 0.000 1.187 90 W CB 0.673 30.015 29.460 -0.198 0.000 1.403 90 W HN 0.677 nan 8.180 nan 0.000 0.556 91 Y N 0.643 120.721 120.300 -0.370 0.000 2.571 91 Y HA 0.760 5.175 4.550 -0.224 0.000 0.341 91 Y C -1.507 174.313 175.900 -0.134 0.000 1.076 91 Y CA -1.503 56.412 58.100 -0.307 0.000 1.029 91 Y CB 1.975 40.543 38.460 0.180 0.000 1.308 91 Y HN 0.465 nan 8.280 nan 0.000 0.461 92 K N 1.729 122.090 120.400 -0.064 0.000 2.565 92 K HA 0.649 4.835 4.320 -0.223 0.000 0.249 92 K C -0.987 175.385 176.600 -0.380 0.000 0.958 92 K CA -0.463 55.774 56.287 -0.085 0.000 0.806 92 K CB 1.753 34.296 32.500 0.072 0.000 1.194 92 K HN 1.137 nan 8.250 nan 0.000 0.434 93 G N 4.384 112.786 108.800 -0.663 0.000 2.325 93 G HA2 0.552 4.378 3.960 -0.223 0.000 0.298 93 G HA3 0.552 4.378 3.960 -0.223 0.000 0.298 93 G C -0.961 173.674 174.900 -0.442 0.000 1.134 93 G CA -0.610 43.753 45.100 -1.227 0.000 0.876 93 G HN 0.493 nan 8.290 nan 0.000 0.452 94 L N 2.321 123.367 121.223 -0.295 0.000 2.329 94 L HA 0.384 4.591 4.340 -0.223 0.000 0.279 94 L C -0.395 176.433 176.870 -0.070 0.000 1.014 94 L CA -1.029 53.742 54.840 -0.115 0.000 0.814 94 L CB 2.076 44.101 42.059 -0.058 0.000 1.257 94 L HN 0.353 nan 8.230 nan 0.000 0.424 95 D N 2.983 123.359 120.400 -0.040 0.000 2.256 95 D HA 0.499 5.005 4.640 -0.223 0.000 0.250 95 D C -0.050 176.234 176.300 -0.026 0.000 1.093 95 D CA -0.083 53.906 54.000 -0.018 0.000 0.882 95 D CB 2.067 42.865 40.800 -0.003 0.000 1.185 95 D HN 0.264 nan 8.370 nan 0.000 0.437 96 L N 0.476 121.684 121.223 -0.025 0.000 2.693 96 L HA 0.681 4.888 4.340 -0.223 0.000 0.253 96 L C 1.586 178.449 176.870 -0.013 0.000 1.155 96 L CA -0.584 54.235 54.840 -0.034 0.000 1.026 96 L CB 0.634 42.660 42.059 -0.054 0.000 1.817 96 L HN 0.649 nan 8.230 nan 0.000 0.556 97 G N -0.683 108.111 108.800 -0.010 0.000 2.955 97 G HA2 -0.181 3.645 3.960 -0.223 0.000 0.230 97 G HA3 -0.181 3.645 3.960 -0.223 0.000 0.230 97 G C -0.886 174.021 174.900 0.011 0.000 1.587 97 G CA -0.389 44.712 45.100 0.001 0.000 1.216 97 G HN 0.512 nan 8.290 nan 0.000 0.527 98 D N 3.067 123.476 120.400 0.016 0.000 2.402 98 D HA 0.551 5.057 4.640 -0.223 0.000 0.235 98 D C 0.290 176.610 176.300 0.032 0.000 1.226 98 D CA 0.996 55.011 54.000 0.025 0.000 0.918 98 D CB 0.948 41.761 40.800 0.021 0.000 1.043 98 D HN 0.856 nan 8.370 nan 0.000 0.506 99 A N 3.002 125.849 122.820 0.045 0.000 2.311 99 A HA 0.408 4.594 4.320 -0.223 0.000 0.306 99 A C -0.241 177.385 177.584 0.071 0.000 1.189 99 A CA -0.915 51.157 52.037 0.059 0.000 0.791 99 A CB 0.892 19.927 19.000 0.057 0.000 1.172 99 A HN 0.219 nan 8.150 nan 0.000 0.481 100 E N 2.106 122.344 120.200 0.064 0.000 2.324 100 E HA 0.284 4.500 4.350 -0.223 0.000 0.271 100 E C -0.572 176.058 176.600 0.050 0.000 1.028 100 E CA -0.035 56.394 56.400 0.048 0.000 0.890 100 E CB 0.489 30.206 29.700 0.028 0.000 1.004 100 E HN 0.546 nan 8.360 nan 0.000 0.431 101 L N 4.480 125.722 121.223 0.032 0.000 2.623 101 L HA 0.119 4.325 4.340 -0.223 0.000 0.281 101 L C 0.603 177.451 176.870 -0.037 0.000 1.150 101 L CA 0.317 55.161 54.840 0.006 0.000 0.965 101 L CB -0.405 41.640 42.059 -0.023 0.000 1.303 101 L HN 0.355 nan 8.230 nan 0.000 0.467 102 R N 1.300 121.762 120.500 -0.064 0.000 2.893 102 R HA 0.521 4.727 4.340 -0.223 0.000 0.245 102 R C -1.024 175.106 176.300 -0.284 0.000 1.192 102 R CA -0.879 55.087 56.100 -0.223 0.000 1.077 102 R CB 1.140 31.210 30.300 -0.384 0.000 1.253 102 R HN 0.331 nan 8.270 nan 0.000 0.505 103 D N -0.288 119.879 120.400 -0.387 0.000 2.248 103 D HA 0.367 4.873 4.640 -0.223 0.000 0.246 103 D C -1.237 174.773 176.300 -0.484 0.000 1.027 103 D CA -0.108 53.725 54.000 -0.278 0.000 0.853 103 D CB 1.098 41.816 40.800 -0.136 0.000 1.243 103 D HN 0.144 nan 8.370 nan 0.000 0.462 104 F N 0.877 120.821 119.950 -0.011 0.000 2.507 104 F HA 0.336 4.724 4.527 -0.231 0.000 0.325 104 F C 0.442 176.238 175.800 -0.007 0.000 1.116 104 F CA -0.842 57.155 58.000 -0.005 0.000 0.930 104 F CB 1.811 40.812 39.000 0.002 0.000 1.146 104 F HN -0.020 nan 8.300 nan 0.000 0.447 105 E N 4.237 124.530 120.200 0.156 0.000 2.145 105 E HA 0.369 4.585 4.350 -0.223 0.000 0.270 105 E C -0.860 175.793 176.600 0.088 0.000 0.906 105 E CA -0.457 55.997 56.400 0.090 0.000 0.761 105 E CB 1.943 31.667 29.700 0.040 0.000 1.116 105 E HN 0.362 nan 8.360 nan 0.000 0.408 106 I N 2.729 123.336 120.570 0.062 0.000 2.347 106 I HA 0.173 4.209 4.170 -0.223 0.000 0.283 106 I C 0.016 176.142 176.117 0.016 0.000 1.058 106 I CA -0.472 60.849 61.300 0.035 0.000 1.202 106 I CB 0.303 38.314 38.000 0.019 0.000 1.386 106 I HN 0.079 nan 8.210 nan 0.000 0.475 107 S N 7.336 123.043 115.700 0.011 0.000 2.404 107 S HA 0.503 4.839 4.470 -0.223 0.000 0.309 107 S C 0.928 175.524 174.600 -0.008 0.000 1.076 107 S CA -0.425 57.777 58.200 0.003 0.000 1.095 107 S CB 1.057 64.260 63.200 0.004 0.000 0.972 107 S HN 0.496 nan 8.310 nan 0.000 0.484 108 L N 1.723 122.940 121.223 -0.010 0.000 2.966 108 L HA 0.195 4.401 4.340 -0.223 0.000 0.262 108 L C 1.897 178.758 176.870 -0.014 0.000 1.165 108 L CA -0.007 54.822 54.840 -0.018 0.000 0.978 108 L CB 0.016 42.061 42.059 -0.023 0.000 1.337 108 L HN 0.468 nan 8.230 nan 0.000 0.563 109 S N 0.984 116.679 115.700 -0.009 0.000 2.365 109 S HA -0.143 4.193 4.470 -0.223 0.000 0.225 109 S C 1.729 176.325 174.600 -0.006 0.000 1.039 109 S CA 2.025 60.221 58.200 -0.006 0.000 1.033 109 S CB -0.111 63.087 63.200 -0.004 0.000 0.887 109 S HN 0.723 nan 8.310 nan 0.000 0.447 110 G N -0.968 107.829 108.800 -0.006 0.000 2.738 110 G HA2 -0.047 3.780 3.960 -0.223 0.000 0.195 110 G HA3 -0.047 3.780 3.960 -0.223 0.000 0.195 110 G C -0.333 174.562 174.900 -0.009 0.000 1.001 110 G CA -0.415 44.680 45.100 -0.007 0.000 0.759 110 G HN 0.360 nan 8.290 nan 0.000 0.494 111 L N 1.714 122.931 121.223 -0.010 0.000 2.472 111 L HA 0.533 4.740 4.340 -0.223 0.000 0.260 111 L C -0.967 175.900 176.870 -0.005 0.000 0.963 111 L CA -1.078 53.755 54.840 -0.010 0.000 0.829 111 L CB 2.268 44.315 42.059 -0.020 0.000 1.348 111 L HN 0.319 nan 8.230 nan 0.000 0.408 112 D N -0.740 119.660 120.400 0.000 0.000 2.304 112 D HA 0.262 4.768 4.640 -0.223 0.000 0.247 112 D C 0.397 176.701 176.300 0.007 0.000 1.089 112 D CA -0.396 53.606 54.000 0.004 0.000 0.910 112 D CB 1.492 42.295 40.800 0.005 0.000 1.199 112 D HN 0.523 nan 8.370 nan 0.000 0.426 113 T N 0.327 114.885 114.554 0.007 0.000 3.037 113 T HA 0.038 4.254 4.350 -0.223 0.000 0.251 113 T C -0.054 174.653 174.700 0.012 0.000 1.079 113 T CA 0.125 62.231 62.100 0.009 0.000 1.067 113 T CB 0.087 68.959 68.868 0.007 0.000 0.948 113 T HN 0.454 nan 8.240 nan 0.000 0.496 114 E N 2.552 122.758 120.200 0.011 0.000 2.916 114 E HA 0.311 4.527 4.350 -0.223 0.000 0.217 114 E C -2.829 173.778 176.600 0.011 0.000 1.100 114 E CA -2.035 54.371 56.400 0.011 0.000 0.891 114 E CB 0.972 30.677 29.700 0.008 0.000 1.311 114 E HN 0.310 nan 8.360 nan 0.000 0.421 115 P HA 0.197 nan 4.420 nan 0.000 0.282 115 P C 0.673 177.980 177.300 0.012 0.000 1.249 115 P CA -0.371 62.738 63.100 0.015 0.000 0.806 115 P CB 1.451 33.163 31.700 0.021 0.000 0.984 116 S N -0.143 115.562 115.700 0.009 0.000 2.620 116 S HA 0.079 4.415 4.470 -0.223 0.000 0.234 116 S C 0.907 175.509 174.600 0.005 0.000 1.064 116 S CA 0.391 58.594 58.200 0.006 0.000 0.920 116 S CB -0.896 62.307 63.200 0.005 0.000 0.826 116 S HN 0.601 nan 8.310 nan 0.000 0.557 117 T N 1.008 115.565 114.554 0.004 0.000 2.909 117 T HA 0.448 4.665 4.350 -0.223 0.000 0.289 117 T C 0.955 175.656 174.700 0.001 0.000 1.005 117 T CA -0.625 61.476 62.100 0.002 0.000 1.084 117 T CB 1.092 69.961 68.868 0.001 0.000 0.975 117 T HN 0.142 nan 8.240 nan 0.000 0.509 118 L N 3.343 124.564 121.223 -0.004 0.000 2.083 118 L HA 0.098 4.304 4.340 -0.223 0.000 0.209 118 L C 2.574 179.439 176.870 -0.008 0.000 1.083 118 L CA 1.843 56.678 54.840 -0.009 0.000 0.752 118 L CB -0.643 41.407 42.059 -0.015 0.000 0.899 118 L HN 0.776 nan 8.230 nan 0.000 0.433 119 K N -0.730 119.667 120.400 -0.005 0.000 2.148 119 K HA -0.211 3.975 4.320 -0.223 0.000 0.204 119 K C 2.057 178.660 176.600 0.006 0.000 1.050 119 K CA 1.524 57.810 56.287 -0.002 0.000 0.942 119 K CB -0.053 32.445 32.500 -0.002 0.000 0.724 119 K HN 0.455 nan 8.250 nan 0.000 0.446 120 E N 0.543 120.747 120.200 0.008 0.000 2.152 120 E HA -0.106 4.110 4.350 -0.223 0.000 0.192 120 E C 1.907 178.522 176.600 0.024 0.000 0.983 120 E CA 0.754 57.162 56.400 0.014 0.000 0.818 120 E CB 0.151 29.857 29.700 0.011 0.000 0.758 120 E HN 0.227 nan 8.360 nan 0.000 0.467 121 M N 0.000 119.615 119.600 0.025 0.000 2.175 121 M HA -0.099 4.247 4.480 -0.223 0.000 0.264 121 M C 2.090 178.432 176.300 0.069 0.000 1.063 121 M CA 1.157 56.483 55.300 0.043 0.000 1.119 121 M CB -0.041 32.575 32.600 0.026 0.000 1.377 121 M HN 0.170 nan 8.290 nan 0.000 0.415 122 I N -0.617 119.975 120.570 0.037 0.000 2.439 122 I HA -0.202 3.835 4.170 -0.223 0.000 0.251 122 I C 2.210 178.371 176.117 0.073 0.000 1.139 122 I CA 1.008 62.335 61.300 0.044 0.000 1.438 122 I CB -0.649 37.348 38.000 -0.005 0.000 1.085 122 I HN 0.265 nan 8.210 nan 0.000 0.427 123 T N 0.443 115.025 114.554 0.046 0.000 2.720 123 T HA -0.185 4.031 4.350 -0.223 0.000 0.268 123 T C 1.479 176.207 174.700 0.046 0.000 1.037 123 T CA 1.677 63.799 62.100 0.037 0.000 1.144 123 T CB -0.274 68.607 68.868 0.022 0.000 0.864 123 T HN 0.350 nan 8.240 nan 0.000 0.444 124 D N 0.073 120.509 120.400 0.059 0.000 2.149 124 D HA 0.010 4.516 4.640 -0.223 0.000 0.201 124 D C 1.767 178.097 176.300 0.050 0.000 0.972 124 D CA 0.622 54.650 54.000 0.046 0.000 0.835 124 D CB -0.401 40.428 40.800 0.048 0.000 0.966 124 D HN 0.324 nan 8.370 nan 0.000 0.476 125 F N 1.458 121.387 119.950 -0.036 0.000 2.146 125 F HA -0.143 4.250 4.527 -0.222 0.000 0.298 125 F C 2.171 177.933 175.800 -0.063 0.000 1.096 125 F CA 0.867 58.836 58.000 -0.052 0.000 1.275 125 F CB 0.092 39.058 39.000 -0.056 0.000 1.008 125 F HN -0.153 nan 8.300 nan 0.000 0.480 126 I N -0.434 120.220 120.570 0.140 0.000 2.394 126 I HA -0.214 3.822 4.170 -0.223 0.000 0.251 126 I C 2.296 178.402 176.117 -0.018 0.000 1.136 126 I CA 0.888 62.218 61.300 0.051 0.000 1.425 126 I CB -1.691 36.339 38.000 0.049 0.000 1.079 126 I HN -0.014 nan 8.210 nan 0.000 0.425 127 K N 0.789 121.177 120.400 -0.020 0.000 2.148 127 K HA 0.071 4.257 4.320 -0.223 0.000 0.204 127 K C 2.320 178.872 176.600 -0.080 0.000 1.050 127 K CA 1.016 57.280 56.287 -0.038 0.000 0.942 127 K CB -0.680 31.806 32.500 -0.022 0.000 0.724 127 K HN 0.562 nan 8.250 nan 0.000 0.446 128 A N 1.535 124.268 122.820 -0.145 0.000 1.897 128 A HA -0.132 4.055 4.320 -0.223 0.000 0.215 128 A C 2.011 179.459 177.584 -0.228 0.000 1.181 128 A CA 1.654 53.561 52.037 -0.217 0.000 0.620 128 A CB -0.644 18.137 19.000 -0.364 0.000 0.821 128 A HN 0.442 nan 8.150 nan 0.000 0.443 129 N N 0.138 118.687 118.700 -0.252 0.000 2.137 129 N HA -0.131 4.475 4.740 -0.223 0.000 0.190 129 N C 1.724 177.166 175.510 -0.115 0.000 1.017 129 N CA 1.600 54.530 53.050 -0.200 0.000 0.859 129 N CB -0.341 38.065 38.487 -0.135 0.000 1.002 129 N HN 0.382 nan 8.380 nan 0.000 0.428 130 K N 0.564 120.918 120.400 -0.077 0.000 2.148 130 K HA 0.014 4.200 4.320 -0.223 0.000 0.204 130 K C 1.772 178.354 176.600 -0.030 0.000 1.050 130 K CA 0.788 57.052 56.287 -0.039 0.000 0.942 130 K CB -0.214 32.273 32.500 -0.022 0.000 0.724 130 K HN 0.346 nan 8.250 nan 0.000 0.446 131 E N 0.326 120.497 120.200 -0.049 0.000 2.107 131 E HA -0.035 4.181 4.350 -0.223 0.000 0.191 131 E C 2.025 178.600 176.600 -0.041 0.000 0.982 131 E CA 0.644 57.023 56.400 -0.035 0.000 0.809 131 E CB -0.390 29.281 29.700 -0.048 0.000 0.756 131 E HN 0.176 nan 8.360 nan 0.000 0.459 132 L N 1.769 122.951 121.223 -0.068 0.000 2.046 132 L HA -0.171 4.035 4.340 -0.223 0.000 0.208 132 L C 2.006 178.863 176.870 -0.022 0.000 1.077 132 L CA 1.786 56.596 54.840 -0.051 0.000 0.747 132 L CB -0.407 41.596 42.059 -0.093 0.000 0.896 132 L HN 0.042 nan 8.230 nan 0.000 0.432 133 E N -0.773 119.412 120.200 -0.025 0.000 2.070 133 E HA -0.258 3.958 4.350 -0.223 0.000 0.197 133 E C 2.131 178.725 176.600 -0.010 0.000 1.004 133 E CA 1.598 57.998 56.400 -0.002 0.000 0.805 133 E CB -0.042 29.661 29.700 0.006 0.000 0.744 133 E HN 0.393 nan 8.360 nan 0.000 0.451 134 K N 0.347 120.748 120.400 0.001 0.000 1.987 134 K HA -0.190 3.996 4.320 -0.223 0.000 0.216 134 K C 2.277 178.743 176.600 -0.223 0.000 1.051 134 K CA 1.348 57.627 56.287 -0.014 0.000 0.942 134 K CB -0.915 31.638 32.500 0.089 0.000 0.722 134 K HN 0.074 nan 8.250 nan 0.000 0.444 135 V N 2.485 122.321 119.914 -0.131 0.000 2.277 135 V HA -0.281 3.705 4.120 -0.223 0.000 0.253 135 V C 2.512 178.532 176.094 -0.123 0.000 1.067 135 V CA 1.815 64.034 62.300 -0.136 0.000 1.047 135 V CB -0.520 31.260 31.823 -0.073 0.000 0.649 135 V HN 0.295 nan 8.190 nan 0.000 0.447 136 L N -0.719 120.471 121.223 -0.055 0.000 2.131 136 L HA -0.148 4.058 4.340 -0.223 0.000 0.210 136 L C 2.683 179.534 176.870 -0.031 0.000 1.092 136 L CA 1.376 56.234 54.840 0.030 0.000 0.759 136 L CB -0.638 41.463 42.059 0.070 0.000 0.903 136 L HN 0.375 nan 8.230 nan 0.000 0.435 137 E N 0.131 120.218 120.200 -0.188 0.000 2.107 137 E HA -0.099 4.117 4.350 -0.223 0.000 0.191 137 E C 2.249 178.536 176.600 -0.522 0.000 0.982 137 E CA 1.142 57.382 56.400 -0.266 0.000 0.809 137 E CB 0.003 29.609 29.700 -0.158 0.000 0.756 137 E HN 0.405 nan 8.360 nan 0.000 0.459 138 A N 0.986 123.257 122.820 -0.914 0.000 1.858 138 A HA -0.190 3.996 4.320 -0.223 0.000 0.216 138 A C 2.095 179.587 177.584 -0.152 0.000 1.190 138 A CA 1.282 52.914 52.037 -0.676 0.000 0.617 138 A CB -0.888 17.785 19.000 -0.545 0.000 0.827 138 A HN 0.277 nan 8.150 nan 0.000 0.443 139 F N 1.448 121.264 119.950 -0.225 0.000 2.065 139 F HA -0.213 4.185 4.527 -0.215 0.000 0.298 139 F C 2.651 178.408 175.800 -0.071 0.000 1.112 139 F CA 2.390 60.321 58.000 -0.115 0.000 1.212 139 F CB -0.699 38.241 39.000 -0.099 0.000 0.975 139 F HN 0.188 nan 8.300 nan 0.000 0.476 140 K N -0.279 120.011 120.400 -0.183 0.000 2.063 140 K HA -0.148 4.038 4.320 -0.223 0.000 0.208 140 K C 2.142 178.661 176.600 -0.135 0.000 1.048 140 K CA 2.012 58.168 56.287 -0.218 0.000 0.928 140 K CB -1.223 31.222 32.500 -0.092 0.000 0.713 140 K HN 0.580 nan 8.250 nan 0.000 0.442 141 T N 1.967 116.487 114.554 -0.056 0.000 2.622 141 T HA -0.067 4.149 4.350 -0.223 0.000 0.266 141 T C 1.855 176.567 174.700 0.020 0.000 1.047 141 T CA 1.817 63.932 62.100 0.025 0.000 1.159 141 T CB -0.334 68.606 68.868 0.120 0.000 0.863 141 T HN 0.308 nan 8.240 nan 0.000 0.422 142 I N 1.415 121.979 120.570 -0.009 0.000 2.145 142 I HA -0.183 3.853 4.170 -0.223 0.000 0.244 142 I C 2.624 178.748 176.117 0.011 0.000 1.075 142 I CA 1.568 62.882 61.300 0.023 0.000 1.332 142 I CB -0.937 37.082 38.000 0.033 0.000 1.033 142 I HN 0.253 nan 8.210 nan 0.000 0.410 143 E N 0.872 120.979 120.200 -0.156 0.000 2.047 143 E HA -0.113 4.104 4.350 -0.223 0.000 0.191 143 E C 2.405 178.955 176.600 -0.082 0.000 0.987 143 E CA 1.054 57.341 56.400 -0.188 0.000 0.799 143 E CB -0.351 29.095 29.700 -0.424 0.000 0.752 143 E HN 0.340 nan 8.360 nan 0.000 0.449 144 S N 0.596 116.261 115.700 -0.059 0.000 2.359 144 S HA -0.207 4.129 4.470 -0.223 0.000 0.223 144 S C 1.848 176.470 174.600 0.037 0.000 1.039 144 S CA 1.503 59.698 58.200 -0.009 0.000 1.042 144 S CB -0.530 62.677 63.200 0.011 0.000 0.915 144 S HN 0.357 nan 8.310 nan 0.000 0.439 145 Y N 2.195 122.475 120.300 -0.034 0.000 2.070 145 Y HA -0.218 4.339 4.550 0.011 0.000 0.280 145 Y C 2.465 178.355 175.900 -0.016 0.000 1.148 145 Y CA 1.846 59.937 58.100 -0.015 0.000 1.125 145 Y CB -0.345 38.113 38.460 -0.003 0.000 0.975 145 Y HN 0.068 nan 8.280 nan 0.000 0.492 146 R N -0.610 119.931 120.500 0.069 0.000 2.083 146 R HA -0.199 4.008 4.340 -0.223 0.000 0.237 146 R C 2.766 179.014 176.300 -0.086 0.000 1.137 146 R CA 1.585 57.674 56.100 -0.019 0.000 0.951 146 R CB -0.740 29.583 30.300 0.038 0.000 0.851 146 R HN 0.326 nan 8.270 nan 0.000 0.434 147 S N -0.030 115.633 115.700 -0.061 0.000 2.359 147 S HA -0.159 4.177 4.470 -0.223 0.000 0.224 147 S C 1.952 176.513 174.600 -0.065 0.000 1.035 147 S CA 1.817 59.989 58.200 -0.047 0.000 1.018 147 S CB -0.154 63.025 63.200 -0.034 0.000 0.876 147 S HN 0.294 nan 8.310 nan 0.000 0.448 148 S N 1.512 117.152 115.700 -0.100 0.000 2.359 148 S HA -0.122 4.214 4.470 -0.223 0.000 0.222 148 S C 1.738 176.250 174.600 -0.148 0.000 1.038 148 S CA 1.538 59.668 58.200 -0.117 0.000 1.051 148 S CB -0.744 62.373 63.200 -0.139 0.000 0.944 148 S HN 0.482 nan 8.310 nan 0.000 0.433 149 L N 1.069 122.138 121.223 -0.257 0.000 2.131 149 L HA -0.002 4.204 4.340 -0.223 0.000 0.210 149 L C 2.150 178.957 176.870 -0.106 0.000 1.092 149 L CA 1.617 56.315 54.840 -0.237 0.000 0.759 149 L CB -0.713 41.114 42.059 -0.387 0.000 0.903 149 L HN 0.258 nan 8.230 nan 0.000 0.435 150 M N -0.345 119.212 119.600 -0.071 0.000 2.086 150 M HA -0.197 4.149 4.480 -0.223 0.000 0.261 150 M C 2.453 178.764 176.300 0.018 0.000 1.067 150 M CA 1.896 57.198 55.300 0.003 0.000 1.116 150 M CB -0.571 32.051 32.600 0.038 0.000 1.348 150 M HN 0.330 nan 8.290 nan 0.000 0.407 151 R N -0.030 120.467 120.500 -0.005 0.000 2.083 151 R HA -0.195 4.012 4.340 -0.223 0.000 0.237 151 R C 2.073 178.368 176.300 -0.009 0.000 1.137 151 R CA 2.043 58.140 56.100 -0.006 0.000 0.951 151 R CB -0.290 30.001 30.300 -0.015 0.000 0.851 151 R HN 0.392 nan 8.270 nan 0.000 0.434 152 K N 0.316 120.701 120.400 -0.024 0.000 2.032 152 K HA -0.154 4.032 4.320 -0.223 0.000 0.209 152 K C 2.188 178.791 176.600 0.005 0.000 1.048 152 K CA 2.008 58.284 56.287 -0.019 0.000 0.927 152 K CB -0.308 32.169 32.500 -0.039 0.000 0.712 152 K HN 0.241 nan 8.250 nan 0.000 0.441 153 I N 1.458 122.035 120.570 0.013 0.000 2.194 153 I HA -0.346 3.690 4.170 -0.223 0.000 0.246 153 I C 2.242 178.404 176.117 0.075 0.000 1.093 153 I CA 1.491 62.821 61.300 0.051 0.000 1.355 153 I CB -0.190 37.842 38.000 0.052 0.000 1.046 153 I HN 0.167 nan 8.210 nan 0.000 0.413 154 K N 0.311 120.737 120.400 0.044 0.000 1.973 154 K HA -0.182 4.004 4.320 -0.223 0.000 0.212 154 K C 2.265 178.891 176.600 0.045 0.000 1.047 154 K CA 1.896 58.202 56.287 0.031 0.000 0.937 154 K CB -0.360 32.136 32.500 -0.007 0.000 0.721 154 K HN 0.079 nan 8.250 nan 0.000 0.440 155 E N 0.252 120.464 120.200 0.021 0.000 2.048 155 E HA -0.283 3.933 4.350 -0.223 0.000 0.202 155 E C 2.036 178.647 176.600 0.019 0.000 1.021 155 E CA 1.338 57.745 56.400 0.011 0.000 0.825 155 E CB -0.721 28.977 29.700 -0.002 0.000 0.756 155 E HN 0.528 nan 8.360 nan 0.000 0.454 156 A N -0.784 122.050 122.820 0.024 0.000 1.908 156 A HA -0.206 3.980 4.320 -0.223 0.000 0.218 156 A C 2.098 179.684 177.584 0.003 0.000 1.181 156 A CA 2.007 54.049 52.037 0.008 0.000 0.627 156 A CB -0.888 18.119 19.000 0.013 0.000 0.818 156 A HN 0.588 nan 8.150 nan 0.000 0.445 157 Y N 0.294 120.563 120.300 -0.051 0.000 2.181 157 Y HA -0.107 4.305 4.550 -0.230 0.000 0.288 157 Y C 1.932 177.781 175.900 -0.085 0.000 1.146 157 Y CA 1.887 59.946 58.100 -0.069 0.000 1.164 157 Y CB -0.097 38.333 38.460 -0.051 0.000 0.982 157 Y HN 0.220 nan 8.280 nan 0.000 0.515 158 L N 0.277 121.569 121.223 0.115 0.000 2.552 158 L HA -0.081 4.125 4.340 -0.223 0.000 0.227 158 L C 1.949 178.800 176.870 -0.031 0.000 1.146 158 L CA 0.930 55.794 54.840 0.040 0.000 0.858 158 L CB -0.274 41.810 42.059 0.041 0.000 0.969 158 L HN 0.109 nan 8.230 nan 0.000 0.451 159 K N 0.171 120.540 120.400 -0.052 0.000 2.358 159 K HA 0.070 4.256 4.320 -0.223 0.000 0.197 159 K C 0.846 177.383 176.600 -0.105 0.000 1.025 159 K CA 0.248 56.496 56.287 -0.064 0.000 1.104 159 K CB 0.591 33.066 32.500 -0.042 0.000 0.855 159 K HN 0.331 nan 8.250 nan 0.000 0.531 160 E N -0.478 119.616 120.200 -0.177 0.000 2.583 160 E HA 0.092 4.308 4.350 -0.223 0.000 0.204 160 E C 1.299 177.691 176.600 -0.347 0.000 0.860 160 E CA 0.333 56.592 56.400 -0.235 0.000 1.473 160 E CB 0.609 30.158 29.700 -0.252 0.000 1.469 160 E HN 0.291 nan 8.360 nan 0.000 0.788 161 I N -3.847 116.444 120.570 -0.465 0.000 4.557 161 I HA 0.468 4.504 4.170 -0.223 0.000 0.333 161 I C 1.309 177.249 176.117 -0.296 0.000 1.332 161 I CA 0.350 61.327 61.300 -0.538 0.000 1.240 161 I CB 1.155 38.520 38.000 -1.057 0.000 1.312 161 I HN 0.159 nan 8.210 nan 0.000 0.457 162 G N 2.250 110.937 108.800 -0.188 0.000 2.205 162 G HA2 -0.335 3.491 3.960 -0.223 0.000 0.269 162 G HA3 -0.335 3.491 3.960 -0.223 0.000 0.269 162 G C -0.109 174.808 174.900 0.027 0.000 0.977 162 G CA 0.962 46.032 45.100 -0.049 0.000 0.652 162 G HN 0.579 nan 8.290 nan 0.000 0.539 163 D N 0.614 121.061 120.400 0.077 0.000 2.347 163 D HA 0.554 5.060 4.640 -0.223 0.000 0.235 163 D C 1.350 177.743 176.300 0.154 0.000 1.149 163 D CA -0.387 53.687 54.000 0.125 0.000 0.850 163 D CB 0.102 40.983 40.800 0.136 0.000 1.061 163 D HN 0.355 nan 8.370 nan 0.000 0.487 164 M N 1.445 121.090 119.600 0.076 0.000 1.876 164 M HA 0.023 4.369 4.480 -0.223 0.000 0.216 164 M C 1.986 178.271 176.300 -0.025 0.000 1.334 164 M CA 0.752 56.057 55.300 0.009 0.000 0.951 164 M CB 0.118 32.736 32.600 0.030 0.000 1.271 164 M HN 0.688 nan 8.290 nan 0.000 0.414 165 T N -2.454 112.042 114.554 -0.097 0.000 12.278 165 T HA -0.396 3.820 4.350 -0.223 0.000 0.418 165 T C 1.276 175.911 174.700 -0.107 0.000 1.446 165 T CA 2.431 64.468 62.100 -0.105 0.000 2.394 165 T CB -1.289 67.565 68.868 -0.023 0.000 2.852 165 T HN 0.802 nan 8.240 nan 0.000 0.835 166 Q N 0.538 120.304 119.800 -0.056 0.000 2.096 166 Q HA 0.031 4.237 4.340 -0.223 0.000 0.204 166 Q C 2.498 178.310 176.000 -0.313 0.000 0.982 166 Q CA 2.035 57.803 55.803 -0.058 0.000 0.850 166 Q CB -0.268 28.550 28.738 0.133 0.000 0.901 166 Q HN 0.728 nan 8.270 nan 0.000 0.422 167 L N 0.294 121.229 121.223 -0.480 0.000 2.046 167 L HA -0.103 4.103 4.340 -0.223 0.000 0.208 167 L C 2.106 178.764 176.870 -0.353 0.000 1.077 167 L CA 2.036 56.477 54.840 -0.665 0.000 0.747 167 L CB -0.648 41.124 42.059 -0.479 0.000 0.896 167 L HN 0.096 nan 8.230 nan 0.000 0.432 168 A N -0.072 122.550 122.820 -0.330 0.000 1.902 168 A HA -0.185 4.002 4.320 -0.223 0.000 0.217 168 A C 2.260 179.761 177.584 -0.137 0.000 1.181 168 A CA 2.172 53.969 52.037 -0.401 0.000 0.623 168 A CB -0.932 17.648 19.000 -0.700 0.000 0.818 168 A HN 0.533 nan 8.150 nan 0.000 0.443 169 I N -0.932 119.576 120.570 -0.102 0.000 2.179 169 I HA -0.241 3.795 4.170 -0.223 0.000 0.242 169 I C 2.422 178.555 176.117 0.027 0.000 1.088 169 I CA 1.325 62.623 61.300 -0.004 0.000 1.357 169 I CB -0.272 37.723 38.000 -0.008 0.000 1.051 169 I HN 0.398 nan 8.210 nan 0.000 0.409 170 L N 0.174 121.361 121.223 -0.060 0.000 2.083 170 L HA -0.278 3.928 4.340 -0.223 0.000 0.209 170 L C 2.649 179.522 176.870 0.005 0.000 1.083 170 L CA 1.940 56.749 54.840 -0.051 0.000 0.752 170 L CB -0.860 41.091 42.059 -0.179 0.000 0.899 170 L HN 0.319 nan 8.230 nan 0.000 0.433 171 H N -1.956 117.065 119.070 -0.082 0.000 2.326 171 H HA -0.248 4.171 4.556 -0.229 0.000 0.301 171 H C 2.063 177.417 175.328 0.044 0.000 1.081 171 H CA 2.284 58.313 56.048 -0.032 0.000 1.334 171 H CB -0.153 29.578 29.762 -0.053 0.000 1.385 171 H HN 0.508 nan 8.280 nan 0.000 0.504 172 Y N 1.204 121.503 120.300 -0.003 0.000 2.242 172 Y HA -0.133 4.284 4.550 -0.222 0.000 0.291 172 Y C 2.609 178.477 175.900 -0.053 0.000 1.137 172 Y CA 1.180 59.267 58.100 -0.020 0.000 1.181 172 Y CB -0.266 38.233 38.460 0.065 0.000 0.989 172 Y HN 0.114 nan 8.280 nan 0.000 0.527 173 L N -0.872 120.386 121.223 0.059 0.000 2.109 173 L HA -0.200 4.007 4.340 -0.223 0.000 0.207 173 L C 2.282 179.103 176.870 -0.082 0.000 1.086 173 L CA 0.892 55.730 54.840 -0.004 0.000 0.760 173 L CB -0.600 41.491 42.059 0.053 0.000 0.910 173 L HN 0.262 nan 8.230 nan 0.000 0.437 174 L N -0.419 120.749 121.223 -0.092 0.000 2.083 174 L HA -0.217 3.989 4.340 -0.223 0.000 0.209 174 L C 2.425 179.210 176.870 -0.142 0.000 1.083 174 L CA 1.230 56.012 54.840 -0.095 0.000 0.752 174 L CB -0.253 41.755 42.059 -0.085 0.000 0.899 174 L HN 0.265 nan 8.230 nan 0.000 0.433 175 L N -0.887 120.194 121.223 -0.237 0.000 2.209 175 L HA -0.079 4.128 4.340 -0.223 0.000 0.207 175 L C 0.882 177.597 176.870 -0.259 0.000 1.094 175 L CA 0.965 55.653 54.840 -0.254 0.000 0.790 175 L CB -0.097 41.759 42.059 -0.338 0.000 0.932 175 L HN 0.322 nan 8.230 nan 0.000 0.447 176 N N -1.278 117.215 118.700 -0.346 0.000 2.241 176 N HA 0.220 4.826 4.740 -0.223 0.000 0.238 176 N C 0.987 176.387 175.510 -0.185 0.000 1.244 176 N CA 0.611 53.462 53.050 -0.332 0.000 0.880 176 N CB 1.459 39.570 38.487 -0.627 0.000 1.179 176 N HN 0.170 nan 8.380 nan 0.000 0.513 177 G N 1.545 110.272 108.800 -0.121 0.000 3.163 177 G HA2 -0.383 3.443 3.960 -0.223 0.000 0.227 177 G HA3 -0.383 3.443 3.960 -0.223 0.000 0.227 177 G C 0.247 175.140 174.900 -0.013 0.000 1.300 177 G CA 1.003 46.072 45.100 -0.052 0.000 0.867 177 G HN 0.553 nan 8.290 nan 0.000 0.533 178 R N -0.051 120.452 120.500 0.005 0.000 2.734 178 R HA 0.813 5.019 4.340 -0.223 0.000 0.271 178 R C -1.044 175.336 176.300 0.134 0.000 1.021 178 R CA -0.093 56.041 56.100 0.058 0.000 0.893 178 R CB 1.283 31.607 30.300 0.040 0.000 1.244 178 R HN 1.807 nan 8.270 nan 0.000 0.464 179 A N 0.666 123.572 122.820 0.144 0.000 2.577 179 A HA 0.463 4.649 4.320 -0.223 0.000 0.297 179 A C -0.607 177.025 177.584 0.080 0.000 1.060 179 A CA -0.475 51.661 52.037 0.164 0.000 0.697 179 A CB 1.559 20.709 19.000 0.249 0.000 1.281 179 A HN 0.894 nan 8.150 nan 0.000 0.402 180 T N -0.172 114.414 114.554 0.053 0.000 2.899 180 T HA 0.414 4.630 4.350 -0.223 0.000 0.295 180 T C 1.379 176.088 174.700 0.014 0.000 1.033 180 T CA 0.104 62.222 62.100 0.030 0.000 1.084 180 T CB 0.846 69.727 68.868 0.022 0.000 0.979 180 T HN 0.973 nan 8.240 nan 0.000 0.532 181 V N 1.675 121.597 119.914 0.013 0.000 2.278 181 V HA -0.225 3.761 4.120 -0.223 0.000 0.251 181 V C 2.815 178.907 176.094 -0.003 0.000 1.062 181 V CA 2.541 64.845 62.300 0.006 0.000 1.038 181 V CB -1.104 30.724 31.823 0.008 0.000 0.646 181 V HN 1.108 nan 8.190 nan 0.000 0.447 182 E N 0.003 120.203 120.200 -0.001 0.000 2.070 182 E HA -0.286 3.930 4.350 -0.223 0.000 0.197 182 E C 2.168 178.759 176.600 -0.015 0.000 1.004 182 E CA 1.919 58.316 56.400 -0.005 0.000 0.805 182 E CB -0.131 29.569 29.700 0.000 0.000 0.744 182 E HN 0.748 nan 8.360 nan 0.000 0.451 183 E N 0.286 120.474 120.200 -0.021 0.000 2.077 183 E HA -0.187 4.029 4.350 -0.223 0.000 0.193 183 E C 2.337 178.875 176.600 -0.102 0.000 0.989 183 E CA 1.161 57.530 56.400 -0.051 0.000 0.800 183 E CB -0.103 29.575 29.700 -0.037 0.000 0.746 183 E HN 0.353 nan 8.360 nan 0.000 0.452 184 L N 0.778 121.946 121.223 -0.093 0.000 2.027 184 L HA -0.177 4.030 4.340 -0.223 0.000 0.206 184 L C 2.778 179.625 176.870 -0.038 0.000 1.074 184 L CA 1.154 55.935 54.840 -0.098 0.000 0.745 184 L CB -0.561 41.466 42.059 -0.054 0.000 0.898 184 L HN 0.166 nan 8.230 nan 0.000 0.433 185 S N -0.152 115.536 115.700 -0.020 0.000 2.383 185 S HA -0.275 4.061 4.470 -0.223 0.000 0.229 185 S C 1.712 176.314 174.600 0.004 0.000 1.030 185 S CA 2.009 60.207 58.200 -0.003 0.000 1.002 185 S CB -0.271 62.928 63.200 -0.003 0.000 0.829 185 S HN 0.491 nan 8.310 nan 0.000 0.467 186 D N 1.452 121.847 120.400 -0.008 0.000 2.084 186 D HA -0.153 4.353 4.640 -0.223 0.000 0.194 186 D C 2.309 178.622 176.300 0.022 0.000 0.990 186 D CA 1.755 55.755 54.000 -0.001 0.000 0.826 186 D CB -0.306 40.485 40.800 -0.014 0.000 0.971 186 D HN 0.738 nan 8.370 nan 0.000 0.453 187 R N -0.220 120.289 120.500 0.015 0.000 2.275 187 R HA 0.126 4.332 4.340 -0.223 0.000 0.199 187 R C 1.901 178.338 176.300 0.228 0.000 0.989 187 R CA 0.573 56.728 56.100 0.091 0.000 1.016 187 R CB -0.332 29.931 30.300 -0.063 0.000 0.918 187 R HN 0.239 nan 8.270 nan 0.000 0.473 188 L N 0.694 122.017 121.223 0.166 0.000 2.567 188 L HA 0.192 4.399 4.340 -0.223 0.000 0.225 188 L C -0.357 176.595 176.870 0.136 0.000 1.119 188 L CA -0.003 54.963 54.840 0.209 0.000 0.871 188 L CB -0.383 41.750 42.059 0.123 0.000 1.036 188 L HN 0.228 nan 8.230 nan 0.000 0.459 189 N N -0.102 118.649 118.700 0.085 0.000 2.725 189 N HA -0.200 4.406 4.740 -0.223 0.000 0.249 189 N C -0.668 174.852 175.510 0.016 0.000 1.103 189 N CA 0.631 53.707 53.050 0.043 0.000 0.707 189 N CB -1.669 36.846 38.487 0.047 0.000 1.043 189 N HN 0.251 nan 8.380 nan 0.000 0.553 190 L N -0.682 120.550 121.223 0.015 0.000 2.330 190 L HA 0.423 4.629 4.340 -0.223 0.000 0.271 190 L C 0.696 177.563 176.870 -0.004 0.000 1.013 190 L CA -1.064 53.773 54.840 -0.005 0.000 0.816 190 L CB 1.394 43.450 42.059 -0.004 0.000 1.287 190 L HN -0.139 nan 8.230 nan 0.000 0.435 191 K N 0.278 120.671 120.400 -0.011 0.000 2.380 191 K HA 0.014 4.200 4.320 -0.223 0.000 0.267 191 K C 0.933 177.531 176.600 -0.004 0.000 0.990 191 K CA -0.136 56.146 56.287 -0.008 0.000 0.946 191 K CB 0.860 33.354 32.500 -0.010 0.000 0.937 191 K HN 0.692 nan 8.250 nan 0.000 0.491 192 E N 0.632 120.830 120.200 -0.002 0.000 2.110 192 E HA -0.205 4.011 4.350 -0.223 0.000 0.193 192 E C 2.384 178.984 176.600 0.001 0.000 0.988 192 E CA 1.087 57.487 56.400 -0.000 0.000 0.804 192 E CB -0.017 29.683 29.700 0.000 0.000 0.745 192 E HN 0.341 nan 8.360 nan 0.000 0.458 193 R N 0.901 121.401 120.500 -0.000 0.000 2.081 193 R HA -0.163 4.043 4.340 -0.223 0.000 0.235 193 R C 2.099 178.399 176.300 0.001 0.000 1.131 193 R CA 1.853 57.953 56.100 0.001 0.000 0.960 193 R CB -0.519 29.780 30.300 -0.001 0.000 0.856 193 R HN 0.220 nan 8.270 nan 0.000 0.436 194 E N -0.022 120.177 120.200 -0.002 0.000 2.051 194 E HA -0.090 4.126 4.350 -0.223 0.000 0.192 194 E C 1.956 178.559 176.600 0.004 0.000 0.991 194 E CA 2.017 58.416 56.400 -0.002 0.000 0.799 194 E CB -0.486 29.208 29.700 -0.010 0.000 0.748 194 E HN 0.326 nan 8.360 nan 0.000 0.449 195 V N 1.139 121.056 119.914 0.004 0.000 2.332 195 V HA -0.281 3.706 4.120 -0.223 0.000 0.248 195 V C 2.403 178.505 176.094 0.013 0.000 1.055 195 V CA 2.309 64.614 62.300 0.009 0.000 1.038 195 V CB -0.567 31.260 31.823 0.005 0.000 0.651 195 V HN 0.268 nan 8.190 nan 0.000 0.450 196 R N 0.225 120.731 120.500 0.011 0.000 2.096 196 R HA -0.159 4.047 4.340 -0.223 0.000 0.235 196 R C 2.513 178.822 176.300 0.015 0.000 1.127 196 R CA 1.769 57.876 56.100 0.012 0.000 0.968 196 R CB -0.676 29.629 30.300 0.009 0.000 0.861 196 R HN 0.722 nan 8.270 nan 0.000 0.440 197 E N 2.234 122.442 120.200 0.014 0.000 2.031 197 E HA -0.183 4.034 4.350 -0.223 0.000 0.193 197 E C 1.887 178.505 176.600 0.029 0.000 0.994 197 E CA 1.245 57.656 56.400 0.018 0.000 0.800 197 E CB -0.400 29.308 29.700 0.014 0.000 0.752 197 E HN 0.155 nan 8.360 nan 0.000 0.447 198 K N -0.266 120.154 120.400 0.033 0.000 2.152 198 K HA 0.008 4.194 4.320 -0.223 0.000 0.206 198 K C 2.228 178.866 176.600 0.063 0.000 1.048 198 K CA 1.219 57.536 56.287 0.050 0.000 0.933 198 K CB -0.366 32.157 32.500 0.039 0.000 0.721 198 K HN 0.526 nan 8.250 nan 0.000 0.447 199 I N 0.701 121.299 120.570 0.046 0.000 2.353 199 I HA -0.218 3.818 4.170 -0.223 0.000 0.248 199 I C 2.188 178.331 176.117 0.043 0.000 1.119 199 I CA 0.752 62.081 61.300 0.048 0.000 1.417 199 I CB -0.158 37.863 38.000 0.035 0.000 1.078 199 I HN -0.004 nan 8.210 nan 0.000 0.421 200 S N 0.477 116.195 115.700 0.030 0.000 2.343 200 S HA -0.219 4.118 4.470 -0.223 0.000 0.219 200 S C 1.913 176.517 174.600 0.007 0.000 1.033 200 S CA 1.481 59.688 58.200 0.012 0.000 1.014 200 S CB -0.300 62.904 63.200 0.006 0.000 0.915 200 S HN 0.438 nan 8.310 nan 0.000 0.435 201 E N 0.665 120.887 120.200 0.036 0.000 2.118 201 E HA -0.163 4.053 4.350 -0.223 0.000 0.195 201 E C 2.044 178.708 176.600 0.106 0.000 0.992 201 E CA 1.064 57.499 56.400 0.060 0.000 0.804 201 E CB -0.189 29.582 29.700 0.119 0.000 0.741 201 E HN 0.429 nan 8.360 nan 0.000 0.458 202 M N 0.220 119.914 119.600 0.157 0.000 2.175 202 M HA -0.147 4.199 4.480 -0.223 0.000 0.264 202 M C 2.254 178.641 176.300 0.146 0.000 1.063 202 M CA 1.436 56.882 55.300 0.244 0.000 1.119 202 M CB -0.022 32.691 32.600 0.187 0.000 1.377 202 M HN 0.171 nan 8.290 nan 0.000 0.415 203 A N 1.521 124.366 122.820 0.041 0.000 1.917 203 A HA -0.235 3.951 4.320 -0.223 0.000 0.219 203 A C 1.913 179.457 177.584 -0.066 0.000 1.182 203 A CA 2.118 54.155 52.037 0.001 0.000 0.633 203 A CB -0.889 18.102 19.000 -0.015 0.000 0.819 203 A HN 0.752 nan 8.150 nan 0.000 0.448 204 R N -2.020 118.348 120.500 -0.221 0.000 2.328 204 R HA 0.227 4.433 4.340 -0.223 0.000 0.200 204 R C 0.712 176.720 176.300 -0.486 0.000 0.983 204 R CA 0.948 56.825 56.100 -0.372 0.000 1.062 204 R CB -0.412 29.601 30.300 -0.479 0.000 0.956 204 R HN 0.551 nan 8.270 nan 0.000 0.479 205 F N -0.529 119.434 119.950 0.023 0.000 2.699 205 F HA 0.285 4.679 4.527 -0.223 0.000 0.295 205 F C 0.424 176.248 175.800 0.040 0.000 1.052 205 F CA -0.690 57.317 58.000 0.011 0.000 1.239 205 F CB 1.292 40.283 39.000 -0.015 0.000 1.018 205 F HN -0.128 nan 8.300 nan 0.000 0.627 206 V N 2.064 122.117 119.914 0.231 0.000 2.777 206 V HA 0.421 4.407 4.120 -0.223 0.000 0.306 206 V C -2.536 173.623 176.094 0.109 0.000 1.112 206 V CA -2.091 60.312 62.300 0.171 0.000 0.917 206 V CB 2.336 34.291 31.823 0.220 0.000 1.018 206 V HN -0.125 nan 8.190 nan 0.000 0.426 207 P HA 0.114 nan 4.420 nan 0.000 0.252 207 P C -0.150 177.181 177.300 0.051 0.000 1.694 207 P CA 0.400 63.531 63.100 0.051 0.000 1.163 207 P CB 0.161 31.885 31.700 0.040 0.000 1.934 208 V N 3.203 123.151 119.914 0.056 0.000 2.834 208 V HA 0.295 4.282 4.120 -0.223 0.000 0.301 208 V C 0.689 176.804 176.094 0.036 0.000 1.066 208 V CA -0.011 62.318 62.300 0.050 0.000 1.052 208 V CB 1.398 33.256 31.823 0.059 0.000 1.021 208 V HN 0.356 nan 8.190 nan 0.000 0.480 209 K N 4.256 124.675 120.400 0.032 0.000 2.553 209 K HA 0.423 4.609 4.320 -0.223 0.000 0.250 209 K C -1.202 175.412 176.600 0.024 0.000 0.953 209 K CA -0.667 55.635 56.287 0.024 0.000 0.800 209 K CB 1.658 34.170 32.500 0.021 0.000 1.243 209 K HN 0.667 nan 8.250 nan 0.000 0.435 210 I N 4.628 125.210 120.570 0.020 0.000 2.325 210 I HA 0.364 4.401 4.170 -0.223 0.000 0.291 210 I C -0.148 175.979 176.117 0.016 0.000 1.019 210 I CA -0.569 60.742 61.300 0.019 0.000 1.302 210 I CB 0.147 38.157 38.000 0.017 0.000 1.401 210 I HN 0.540 nan 8.210 nan 0.000 0.485 211 I N 3.386 123.966 120.570 0.017 0.000 2.404 211 I HA 0.543 4.579 4.170 -0.223 0.000 0.293 211 I C -0.181 175.944 176.117 0.013 0.000 0.992 211 I CA -0.682 60.627 61.300 0.014 0.000 1.149 211 I CB 1.438 39.447 38.000 0.014 0.000 1.315 211 I HN 0.616 nan 8.210 nan 0.000 0.446 212 N N 2.388 121.095 118.700 0.011 0.000 2.725 212 N HA -0.246 4.360 4.740 -0.223 0.000 0.249 212 N C -0.273 175.243 175.510 0.010 0.000 1.103 212 N CA 1.380 54.436 53.050 0.010 0.000 0.707 212 N CB -1.587 36.906 38.487 0.010 0.000 1.043 212 N HN 0.944 nan 8.380 nan 0.000 0.553 213 D N -1.245 119.161 120.400 0.010 0.000 2.713 213 D HA -0.226 4.280 4.640 -0.223 0.000 0.231 213 D C 0.777 177.083 176.300 0.010 0.000 1.173 213 D CA 1.547 55.552 54.000 0.009 0.000 0.628 213 D CB -0.771 40.033 40.800 0.007 0.000 1.033 213 D HN 0.823 nan 8.370 nan 0.000 0.419 214 N N -2.831 115.877 118.700 0.013 0.000 1.895 214 N HA -0.067 4.539 4.740 -0.223 0.000 0.243 214 N C -0.595 174.927 175.510 0.019 0.000 1.350 214 N CA -0.023 53.035 53.050 0.014 0.000 0.789 214 N CB 0.601 39.095 38.487 0.012 0.000 1.195 214 N HN 0.022 nan 8.380 nan 0.000 0.489 215 T N 2.252 116.819 114.554 0.021 0.000 2.753 215 T HA 0.498 4.714 4.350 -0.223 0.000 0.297 215 T C -0.288 174.431 174.700 0.031 0.000 0.981 215 T CA -0.322 61.794 62.100 0.028 0.000 0.956 215 T CB 1.967 70.850 68.868 0.026 0.000 0.936 215 T HN -0.000 nan 8.240 nan 0.000 0.463 216 V N 4.633 124.571 119.914 0.040 0.000 2.432 216 V HA 0.629 4.615 4.120 -0.223 0.000 0.275 216 V C 0.222 176.347 176.094 0.051 0.000 1.043 216 V CA -0.474 61.853 62.300 0.044 0.000 0.925 216 V CB 1.253 33.105 31.823 0.050 0.000 0.985 216 V HN 0.631 nan 8.190 nan 0.000 0.466 217 V N 5.872 125.811 119.914 0.042 0.000 3.188 217 V HA 0.567 4.553 4.120 -0.223 0.000 0.305 217 V C -0.793 175.322 176.094 0.035 0.000 1.232 217 V CA -0.661 61.661 62.300 0.037 0.000 1.043 217 V CB 2.620 34.460 31.823 0.028 0.000 1.068 217 V HN 0.762 nan 8.190 nan 0.000 0.439 218 L N 2.518 123.759 121.223 0.031 0.000 2.379 218 L HA 0.528 4.734 4.340 -0.223 0.000 0.269 218 L C -0.088 176.797 176.870 0.026 0.000 1.084 218 L CA -0.445 54.414 54.840 0.031 0.000 0.802 218 L CB 1.067 43.144 42.059 0.030 0.000 1.175 218 L HN 0.602 nan 8.230 nan 0.000 0.448 219 D N 1.382 121.798 120.400 0.028 0.000 2.468 219 D HA 0.040 4.546 4.640 -0.223 0.000 0.218 219 D C 0.850 177.164 176.300 0.024 0.000 1.155 219 D CA -0.195 53.819 54.000 0.023 0.000 0.924 219 D CB 1.112 41.925 40.800 0.022 0.000 1.029 219 D HN 0.642 nan 8.370 nan 0.000 0.515 220 E N 2.054 122.267 120.200 0.021 0.000 2.204 220 E HA -0.191 4.025 4.350 -0.223 0.000 0.195 220 E C 0.897 177.509 176.600 0.020 0.000 0.990 220 E CA 1.045 57.457 56.400 0.021 0.000 0.821 220 E CB 0.164 29.874 29.700 0.017 0.000 0.750 220 E HN 0.299 nan 8.360 nan 0.000 0.477 221 D N 0.570 120.980 120.400 0.017 0.000 2.084 221 D HA -0.189 4.317 4.640 -0.223 0.000 0.196 221 D C 2.479 178.789 176.300 0.018 0.000 0.985 221 D CA 2.312 56.322 54.000 0.016 0.000 0.826 221 D CB -0.619 40.189 40.800 0.013 0.000 0.978 221 D HN 0.501 nan 8.370 nan 0.000 0.456 222 Q N 0.741 120.552 119.800 0.019 0.000 2.170 222 Q HA -0.097 4.110 4.340 -0.223 0.000 0.203 222 Q C 2.282 178.297 176.000 0.025 0.000 0.976 222 Q CA 1.157 56.972 55.803 0.020 0.000 0.858 222 Q CB -0.970 27.781 28.738 0.021 0.000 0.907 222 Q HN 0.432 nan 8.270 nan 0.000 0.433 223 I N -0.463 120.124 120.570 0.029 0.000 2.353 223 I HA -0.033 4.003 4.170 -0.223 0.000 0.248 223 I C 1.176 177.312 176.117 0.031 0.000 1.119 223 I CA 0.277 61.597 61.300 0.034 0.000 1.417 223 I CB 0.043 38.066 38.000 0.038 0.000 1.078 223 I HN 0.269 nan 8.210 nan 0.000 0.421 224 L N 0.000 121.239 121.223 0.026 0.000 2.949 224 L HA 0.000 4.206 4.340 -0.223 0.000 0.249 224 L CA 0.000 54.854 54.840 0.023 0.000 0.813 224 L CB 0.000 42.071 42.059 0.020 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502