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 3ks6_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTRIASHRG GTLEFGDSTP HGFTATAAXA LEEVEFDLHP TADGAIVVHH DATA SEQUENCE DPTLDATTDX TGAIVDXTLA KVKTATIRYG AGSHPXTLEE LCALYVDSHV DATA SEQUENCE NFRCEIKPGV DGLPYEGFVA LVIAGLERHS XLERTTFSSF LLASXDELWK DATA SEQUENCE ATTRPRLWLV SPSVLQQLGP GAVIETAIAH SIHEIGVHID TADAGLXAQV DATA SEQUENCE QAAGLDFGCW AAHTPSQITK ALDLGVKVFT TDRPTLAIAL RTEHRXEAS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.933 174.900 0.055 0.000 0.946 0 G CA 0.000 45.134 45.100 0.056 0.000 0.502 3 R N 1.992 122.464 120.500 -0.046 0.000 2.531 3 R HA 0.694 5.034 4.340 -0.000 0.000 0.273 3 R C -0.189 175.903 176.300 -0.346 0.000 1.070 3 R CA -0.581 55.445 56.100 -0.124 0.000 1.112 3 R CB 0.958 31.212 30.300 -0.078 0.000 1.049 3 R HN 0.496 nan 8.270 nan 0.000 0.508 4 I N 1.352 121.708 120.570 -0.356 0.000 2.406 4 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 4 I C -0.389 175.560 176.117 -0.281 0.000 0.999 4 I CA -0.646 60.314 61.300 -0.567 0.000 1.124 4 I CB 2.011 39.785 38.000 -0.377 0.000 1.289 4 I HN 0.617 nan 8.210 nan 0.000 0.441 5 A N 4.373 127.031 122.820 -0.270 0.000 2.304 5 A HA 0.494 4.814 4.320 -0.000 0.000 0.314 5 A C -0.137 177.463 177.584 0.026 0.000 1.187 5 A CA -0.466 51.533 52.037 -0.063 0.000 0.810 5 A CB 1.307 20.288 19.000 -0.032 0.000 1.183 5 A HN 0.618 nan 8.150 nan 0.000 0.487 6 S N 2.231 117.988 115.700 0.096 0.000 2.443 6 S HA 0.043 4.513 4.470 -0.000 0.000 0.284 6 S C 0.257 174.972 174.600 0.192 0.000 1.206 6 S CA -0.205 58.084 58.200 0.149 0.000 1.074 6 S CB -0.489 62.812 63.200 0.168 0.000 0.963 6 S HN 0.702 nan 8.310 nan 0.000 0.501 7 H N 5.339 124.463 119.070 0.090 0.000 3.017 7 H HA 0.134 4.690 4.556 -0.000 0.000 0.276 7 H C 0.579 175.928 175.328 0.034 0.000 1.062 7 H CA 0.170 56.270 56.048 0.086 0.000 1.486 7 H CB -0.019 29.821 29.762 0.130 0.000 1.507 7 H HN 0.867 nan 8.280 nan 0.000 0.508 8 R N 3.136 123.530 120.500 -0.176 0.000 3.758 8 R HA -0.212 4.128 4.340 -0.000 0.000 0.299 8 R C 1.015 177.054 176.300 -0.436 0.000 1.182 8 R CA 0.634 56.608 56.100 -0.210 0.000 0.809 8 R CB -1.994 28.084 30.300 -0.370 0.000 1.249 8 R HN 1.060 nan 8.270 nan 0.000 0.497 9 G N -1.409 107.216 108.800 -0.290 0.000 2.179 9 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.260 9 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.260 9 G C 0.613 175.474 174.900 -0.065 0.000 0.977 9 G CA 0.469 45.337 45.100 -0.387 0.000 0.641 9 G HN 1.528 nan 8.290 nan 0.000 0.533 10 G N -1.679 107.120 108.800 -0.002 0.000 2.953 10 G HA2 0.176 4.136 3.960 -0.000 0.000 0.203 10 G HA3 0.176 4.136 3.960 -0.000 0.000 0.203 10 G C 0.776 175.652 174.900 -0.040 0.000 1.094 10 G CA 0.832 45.977 45.100 0.074 0.000 1.016 10 G HN 1.274 nan 8.290 nan 0.000 0.535 11 T N 0.791 115.292 114.554 -0.088 0.000 2.653 11 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 11 T C 2.423 177.016 174.700 -0.178 0.000 1.035 11 T CA 1.658 63.678 62.100 -0.134 0.000 1.154 11 T CB -0.082 68.701 68.868 -0.142 0.000 0.862 11 T HN 0.438 nan 8.240 nan 0.000 0.441 12 L N 0.289 121.388 121.223 -0.208 0.000 2.599 12 L HA 0.116 4.456 4.340 -0.000 0.000 0.230 12 L C 2.320 178.997 176.870 -0.320 0.000 1.141 12 L CA 0.715 55.408 54.840 -0.245 0.000 0.877 12 L CB -0.291 41.644 42.059 -0.207 0.000 1.009 12 L HN 0.348 nan 8.230 nan 0.000 0.447 13 E N -0.687 119.238 120.200 -0.458 0.000 2.206 13 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 13 E C 0.806 176.873 176.600 -0.889 0.000 0.935 13 E CA 0.651 56.553 56.400 -0.830 0.000 0.875 13 E CB 0.344 29.240 29.700 -1.339 0.000 0.841 13 E HN 0.343 nan 8.360 nan 0.000 0.477 14 F N -0.086 119.727 119.950 -0.227 0.000 2.798 14 F HA 0.389 4.916 4.527 -0.000 0.000 0.328 14 F C 0.735 176.448 175.800 -0.145 0.000 1.098 14 F CA 0.157 57.989 58.000 -0.281 0.000 1.172 14 F CB 1.368 40.118 39.000 -0.417 0.000 1.072 14 F HN 0.011 nan 8.300 nan 0.000 0.555 15 G N 0.781 109.578 108.800 -0.004 0.000 2.712 15 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.683 15 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.683 15 G C -1.285 173.605 174.900 -0.018 0.000 1.320 15 G CA -0.924 44.202 45.100 0.043 0.000 0.847 15 G HN 0.098 nan 8.290 nan 0.000 0.553 16 D N 0.597 120.994 120.400 -0.006 0.000 2.325 16 D HA 0.442 5.082 4.640 -0.000 0.000 0.251 16 D C 1.072 177.317 176.300 -0.091 0.000 1.196 16 D CA 1.010 54.962 54.000 -0.079 0.000 0.866 16 D CB 0.119 40.884 40.800 -0.060 0.000 1.101 16 D HN 1.230 nan 8.370 nan 0.000 0.476 17 S N 1.743 117.326 115.700 -0.196 0.000 3.631 17 S HA -0.163 4.306 4.470 -0.000 0.000 0.366 17 S C 0.444 175.058 174.600 0.022 0.000 0.993 17 S CA 0.945 59.061 58.200 -0.139 0.000 1.167 17 S CB -1.954 61.325 63.200 0.132 0.000 0.909 17 S HN 0.756 nan 8.310 nan 0.000 0.478 18 T N -2.080 112.402 114.554 -0.121 0.000 2.907 18 T HA 0.576 4.926 4.350 -0.000 0.000 0.284 18 T C -1.438 173.343 174.700 0.135 0.000 1.004 18 T CA -2.270 59.861 62.100 0.051 0.000 1.063 18 T CB 1.612 70.517 68.868 0.061 0.000 0.992 18 T HN -0.112 nan 8.240 nan 0.000 0.483 19 P HA -0.213 nan 4.420 nan 0.000 0.216 19 P C 1.274 178.651 177.300 0.128 0.000 1.154 19 P CA 1.515 64.721 63.100 0.177 0.000 0.865 19 P CB -0.146 31.614 31.700 0.100 0.000 0.789 20 H N -1.113 117.930 119.070 -0.045 0.000 2.290 20 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 20 H C 2.116 177.207 175.328 -0.395 0.000 1.087 20 H CA 1.373 57.327 56.048 -0.158 0.000 1.291 20 H CB -0.610 29.108 29.762 -0.073 0.000 1.369 20 H HN 0.069 nan 8.280 nan 0.000 0.492 21 G N -0.255 108.370 108.800 -0.292 0.000 2.421 21 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 21 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 21 G C 1.268 175.970 174.900 -0.329 0.000 1.171 21 G CA 0.753 45.528 45.100 -0.541 0.000 0.775 21 G HN 0.336 nan 8.290 nan 0.000 0.543 22 F N 1.497 121.422 119.950 -0.041 0.000 2.234 22 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 22 F C 3.042 178.850 175.800 0.013 0.000 1.087 22 F CA 1.464 59.511 58.000 0.080 0.000 1.340 22 F CB -0.819 38.242 39.000 0.102 0.000 1.031 22 F HN 0.041 nan 8.300 nan 0.000 0.500 23 T N -0.203 114.400 114.554 0.082 0.000 2.737 23 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 23 T C 2.360 176.986 174.700 -0.124 0.000 1.038 23 T CA 1.290 63.357 62.100 -0.056 0.000 1.144 23 T CB -0.707 68.135 68.868 -0.044 0.000 0.866 23 T HN 0.250 nan 8.240 nan 0.000 0.434 24 A N 1.527 124.220 122.820 -0.212 0.000 1.883 24 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 24 A C 2.561 180.074 177.584 -0.120 0.000 1.186 24 A CA 2.249 54.128 52.037 -0.264 0.000 0.624 24 A CB -1.430 17.092 19.000 -0.796 0.000 0.822 24 A HN 0.467 nan 8.150 nan 0.000 0.444 25 T N 0.409 114.922 114.554 -0.068 0.000 2.720 25 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 25 T C 2.134 176.901 174.700 0.112 0.000 1.037 25 T CA 1.664 63.827 62.100 0.106 0.000 1.144 25 T CB -0.492 68.514 68.868 0.231 0.000 0.864 25 T HN 0.636 nan 8.240 nan 0.000 0.444 26 A N 1.225 124.019 122.820 -0.042 0.000 2.024 26 A HA 0.340 4.660 4.320 -0.000 0.000 0.220 26 A C 1.481 178.992 177.584 -0.121 0.000 1.164 26 A CA 1.285 53.139 52.037 -0.305 0.000 0.643 26 A CB -0.646 17.796 19.000 -0.931 0.000 0.806 26 A HN 0.585 nan 8.150 nan 0.000 0.451 30 L N -3.518 117.740 121.223 0.059 0.000 2.301 30 L HA 1.007 5.346 4.340 -0.000 0.000 0.249 30 L C 0.485 177.390 176.870 0.058 0.000 1.069 30 L CA -0.644 54.220 54.840 0.040 0.000 0.865 30 L CB 0.413 42.492 42.059 0.033 0.000 1.467 30 L HN -0.032 nan 8.230 nan 0.000 0.419 31 E N -0.847 119.371 120.200 0.031 0.000 2.340 31 E HA 0.282 4.631 4.350 -0.000 0.000 0.198 31 E C -0.632 176.012 176.600 0.073 0.000 0.961 31 E CA 0.491 56.917 56.400 0.044 0.000 0.905 31 E CB 0.514 30.216 29.700 0.004 0.000 0.884 31 E HN 0.729 nan 8.360 nan 0.000 0.491 32 E N -0.694 119.550 120.200 0.074 0.000 2.433 32 E HA 0.518 4.868 4.350 -0.000 0.000 0.278 32 E C -1.610 175.080 176.600 0.149 0.000 0.976 32 E CA -0.867 55.597 56.400 0.107 0.000 0.793 32 E CB 3.061 32.788 29.700 0.045 0.000 1.311 32 E HN -0.122 nan 8.360 nan 0.000 0.460 33 V N 1.052 121.081 119.914 0.191 0.000 2.588 33 V HA 0.372 4.492 4.120 -0.000 0.000 0.304 33 V C -1.137 175.067 176.094 0.185 0.000 1.042 33 V CA -0.399 62.038 62.300 0.228 0.000 0.877 33 V CB 1.717 33.715 31.823 0.292 0.000 0.996 33 V HN 0.655 nan 8.190 nan 0.000 0.425 34 E N 5.844 126.153 120.200 0.182 0.000 2.191 34 E HA 0.583 4.933 4.350 -0.000 0.000 0.274 34 E C -1.612 175.102 176.600 0.189 0.000 0.948 34 E CA -0.323 56.107 56.400 0.051 0.000 0.802 34 E CB 1.862 31.626 29.700 0.107 0.000 1.137 34 E HN 0.644 nan 8.360 nan 0.000 0.397 35 F N 0.536 120.487 119.950 0.002 0.000 2.713 35 F HA 0.509 5.036 4.527 -0.000 0.000 0.311 35 F C -1.147 174.673 175.800 0.033 0.000 1.141 35 F CA -1.086 56.937 58.000 0.039 0.000 0.939 35 F CB 1.130 40.117 39.000 -0.023 0.000 1.325 35 F HN 0.079 nan 8.300 nan 0.000 0.453 36 D N 2.041 122.614 120.400 0.289 0.000 2.340 36 D HA 0.701 5.341 4.640 -0.000 0.000 0.240 36 D C -1.032 175.448 176.300 0.300 0.000 1.001 36 D CA -0.337 53.793 54.000 0.216 0.000 0.888 36 D CB 3.023 43.974 40.800 0.251 0.000 1.310 36 D HN 0.499 nan 8.370 nan 0.000 0.474 37 L N 0.822 122.150 121.223 0.175 0.000 2.388 37 L HA 0.458 4.798 4.340 -0.000 0.000 0.264 37 L C -0.585 176.257 176.870 -0.046 0.000 0.998 37 L CA -0.778 54.209 54.840 0.245 0.000 0.817 37 L CB 2.540 44.821 42.059 0.371 0.000 1.338 37 L HN 0.292 nan 8.230 nan 0.000 0.414 38 H N 1.092 120.260 119.070 0.164 0.000 2.930 38 H HA 0.399 4.955 4.556 -0.000 0.000 0.371 38 H C -2.663 172.401 175.328 -0.440 0.000 1.169 38 H CA -1.550 54.281 56.048 -0.362 0.000 1.157 38 H CB 2.865 32.506 29.762 -0.202 0.000 1.789 38 H HN 0.277 nan 8.280 nan 0.000 0.547 39 P HA 0.078 nan 4.420 nan 0.000 0.284 39 P C 0.049 177.186 177.300 -0.273 0.000 1.258 39 P CA -0.358 62.492 63.100 -0.417 0.000 0.824 39 P CB 1.390 32.733 31.700 -0.595 0.000 1.038 40 T N -1.914 112.574 114.554 -0.110 0.000 2.881 40 T HA 0.478 4.827 4.350 -0.000 0.000 0.278 40 T C 1.514 176.176 174.700 -0.063 0.000 0.982 40 T CA -0.194 61.858 62.100 -0.079 0.000 0.989 40 T CB 0.658 69.502 68.868 -0.040 0.000 1.058 40 T HN 0.345 nan 8.240 nan 0.000 0.529 41 A N 1.119 123.911 122.820 -0.047 0.000 1.978 41 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 41 A C 1.669 179.244 177.584 -0.014 0.000 1.170 41 A CA 1.707 53.727 52.037 -0.028 0.000 0.636 41 A CB -0.874 18.113 19.000 -0.022 0.000 0.810 41 A HN 0.964 nan 8.150 nan 0.000 0.448 42 D N -2.307 118.086 120.400 -0.012 0.000 2.491 42 D HA 0.327 4.967 4.640 -0.000 0.000 0.228 42 D C 0.948 177.253 176.300 0.008 0.000 1.183 42 D CA 0.459 54.458 54.000 -0.002 0.000 0.827 42 D CB -0.701 40.096 40.800 -0.004 0.000 0.989 42 D HN 0.744 nan 8.370 nan 0.000 0.494 43 G N -0.383 108.424 108.800 0.012 0.000 2.143 43 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.248 43 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.248 43 G C 0.506 175.436 174.900 0.050 0.000 0.991 43 G CA 0.107 45.227 45.100 0.034 0.000 0.689 43 G HN 0.819 nan 8.290 nan 0.000 0.522 44 A N -0.727 122.117 122.820 0.040 0.000 2.246 44 A HA 0.846 5.166 4.320 -0.000 0.000 0.291 44 A C 0.253 177.893 177.584 0.093 0.000 1.103 44 A CA -0.200 51.870 52.037 0.054 0.000 0.844 44 A CB 0.659 19.678 19.000 0.032 0.000 1.136 44 A HN 0.840 nan 8.150 nan 0.000 0.500 45 I N 0.678 121.314 120.570 0.110 0.000 2.439 45 I HA 0.347 4.517 4.170 -0.000 0.000 0.285 45 I C -0.942 175.250 176.117 0.126 0.000 1.021 45 I CA -0.525 60.881 61.300 0.176 0.000 1.091 45 I CB 1.814 39.924 38.000 0.183 0.000 1.242 45 I HN 0.251 nan 8.210 nan 0.000 0.439 46 V N 6.776 126.775 119.914 0.143 0.000 2.547 46 V HA 0.353 4.473 4.120 -0.000 0.000 0.299 46 V C 0.052 176.266 176.094 0.200 0.000 1.040 46 V CA -0.781 61.596 62.300 0.128 0.000 0.913 46 V CB 2.366 34.243 31.823 0.090 0.000 0.992 46 V HN 0.368 nan 8.190 nan 0.000 0.449 47 V N 4.699 124.708 119.914 0.159 0.000 2.372 47 V HA 0.429 4.549 4.120 -0.000 0.000 0.261 47 V C -0.351 175.955 176.094 0.353 0.000 1.055 47 V CA -0.047 62.369 62.300 0.194 0.000 0.930 47 V CB -0.067 31.742 31.823 -0.022 0.000 1.031 47 V HN 0.971 nan 8.190 nan 0.000 0.479 48 H N 1.538 120.792 119.070 0.307 0.000 3.112 48 H HA 0.308 4.864 4.556 -0.000 0.000 0.347 48 H C 0.441 175.998 175.328 0.381 0.000 1.188 48 H CA -0.517 55.702 56.048 0.285 0.000 1.240 48 H CB 1.514 31.375 29.762 0.166 0.000 1.920 48 H HN 0.586 nan 8.280 nan 0.000 0.535 49 H N 2.227 121.293 119.070 -0.008 0.000 2.260 49 H HA -0.026 4.530 4.556 -0.000 0.000 0.304 49 H C -0.338 175.163 175.328 0.287 0.000 1.059 49 H CA 1.114 57.241 56.048 0.131 0.000 1.305 49 H CB 0.383 30.137 29.762 -0.012 0.000 1.388 49 H HN 0.593 nan 8.280 nan 0.000 0.496 50 D N 1.022 121.367 120.400 -0.091 0.000 2.357 50 D HA 0.018 4.658 4.640 -0.000 0.000 0.242 50 D C -1.428 174.723 176.300 -0.249 0.000 1.153 50 D CA -1.529 52.380 54.000 -0.152 0.000 0.918 50 D CB 0.861 41.663 40.800 0.002 0.000 1.181 50 D HN 0.319 nan 8.370 nan 0.000 0.435 51 P HA -0.034 nan 4.420 nan 0.000 0.242 51 P C 0.144 177.297 177.300 -0.245 0.000 1.197 51 P CA 0.611 63.463 63.100 -0.414 0.000 0.765 51 P CB 0.152 31.841 31.700 -0.018 0.000 0.936 52 T N -3.537 110.929 114.554 -0.146 0.000 2.924 52 T HA 0.461 4.811 4.350 -0.000 0.000 0.291 52 T C 0.868 175.520 174.700 -0.081 0.000 1.045 52 T CA -0.833 61.205 62.100 -0.103 0.000 1.015 52 T CB 1.358 70.199 68.868 -0.046 0.000 1.103 52 T HN -0.188 nan 8.240 nan 0.000 0.496 53 L N 0.628 121.780 121.223 -0.119 0.000 2.558 53 L HA 0.132 4.472 4.340 -0.000 0.000 0.225 53 L C 1.444 178.341 176.870 0.045 0.000 1.128 53 L CA 0.278 55.060 54.840 -0.098 0.000 0.868 53 L CB -0.546 41.418 42.059 -0.159 0.000 1.006 53 L HN 0.677 nan 8.230 nan 0.000 0.454 54 D N 1.304 121.724 120.400 0.034 0.000 2.104 54 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 54 D C 2.304 178.641 176.300 0.061 0.000 0.994 54 D CA 1.622 55.644 54.000 0.037 0.000 0.830 54 D CB -0.024 40.791 40.800 0.024 0.000 0.959 54 D HN 0.294 nan 8.370 nan 0.000 0.452 55 A N -0.005 122.869 122.820 0.090 0.000 1.930 55 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 55 A C 2.143 179.784 177.584 0.095 0.000 1.175 55 A CA 2.187 54.279 52.037 0.091 0.000 0.627 55 A CB -0.626 18.437 19.000 0.106 0.000 0.815 55 A HN 0.387 nan 8.150 nan 0.000 0.443 56 T N -3.713 110.920 114.554 0.130 0.000 3.044 56 T HA 0.315 4.665 4.350 -0.000 0.000 0.260 56 T C 0.520 175.280 174.700 0.100 0.000 1.019 56 T CA 0.711 62.876 62.100 0.108 0.000 0.921 56 T CB -0.383 68.533 68.868 0.081 0.000 1.053 56 T HN 0.618 nan 8.240 nan 0.000 0.533 57 T N -0.336 114.276 114.554 0.096 0.000 2.831 57 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 57 T C -1.039 173.672 174.700 0.018 0.000 1.070 57 T CA -0.684 61.452 62.100 0.061 0.000 1.010 57 T CB 1.940 70.858 68.868 0.083 0.000 1.264 57 T HN 0.207 nan 8.240 nan 0.000 0.532 61 G N -0.335 108.444 108.800 -0.036 0.000 2.459 61 G HA2 0.495 4.455 3.960 -0.000 0.000 0.685 61 G HA3 0.495 4.455 3.960 -0.000 0.000 0.685 61 G C -0.310 174.554 174.900 -0.060 0.000 1.303 61 G CA -0.282 44.793 45.100 -0.041 0.000 0.907 61 G HN 1.985 nan 8.290 nan 0.000 0.632 62 A N 0.264 123.054 122.820 -0.050 0.000 2.354 62 A HA 0.669 4.989 4.320 -0.000 0.000 0.281 62 A C 1.666 179.208 177.584 -0.070 0.000 1.174 62 A CA 0.130 52.135 52.037 -0.053 0.000 0.828 62 A CB 0.008 18.998 19.000 -0.017 0.000 1.099 62 A HN 1.137 nan 8.150 nan 0.000 0.516 63 I N 3.102 123.602 120.570 -0.117 0.000 2.194 63 I HA -0.233 3.937 4.170 -0.000 0.000 0.246 63 I C 2.286 178.345 176.117 -0.097 0.000 1.093 63 I CA 1.504 62.723 61.300 -0.135 0.000 1.355 63 I CB -0.215 37.671 38.000 -0.190 0.000 1.046 63 I HN 0.550 nan 8.210 nan 0.000 0.413 64 V N 0.448 120.317 119.914 -0.074 0.000 2.720 64 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 64 V C 0.916 176.989 176.094 -0.034 0.000 1.082 64 V CA 1.564 63.822 62.300 -0.071 0.000 1.101 64 V CB -0.569 31.263 31.823 0.016 0.000 0.693 64 V HN 0.327 nan 8.190 nan 0.000 0.479 68 L N 2.027 123.235 121.223 -0.025 0.000 2.043 68 L HA 0.127 4.467 4.340 -0.000 0.000 0.212 68 L C 2.815 179.664 176.870 -0.034 0.000 1.075 68 L CA 2.997 57.822 54.840 -0.024 0.000 0.752 68 L CB -1.237 40.815 42.059 -0.012 0.000 0.891 68 L HN 1.002 nan 8.230 nan 0.000 0.432 69 A N -0.769 122.030 122.820 -0.035 0.000 1.933 69 A HA -0.258 4.061 4.320 -0.000 0.000 0.218 69 A C 2.337 179.888 177.584 -0.054 0.000 1.175 69 A CA 1.956 53.966 52.037 -0.045 0.000 0.628 69 A CB -0.594 18.384 19.000 -0.038 0.000 0.814 69 A HN 0.452 nan 8.150 nan 0.000 0.444 70 K N 0.023 120.396 120.400 -0.045 0.000 2.001 70 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 70 K C 1.688 178.258 176.600 -0.051 0.000 1.048 70 K CA 1.911 58.171 56.287 -0.045 0.000 0.932 70 K CB -0.897 31.579 32.500 -0.040 0.000 0.715 70 K HN 0.164 nan 8.250 nan 0.000 0.437 71 V N 1.770 121.652 119.914 -0.053 0.000 2.324 71 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 71 V C 2.201 178.273 176.094 -0.037 0.000 1.060 71 V CA 1.900 64.166 62.300 -0.056 0.000 1.042 71 V CB -0.489 31.299 31.823 -0.059 0.000 0.650 71 V HN 0.304 nan 8.190 nan 0.000 0.450 72 K N 0.493 120.860 120.400 -0.055 0.000 2.362 72 K HA -0.099 4.221 4.320 -0.000 0.000 0.200 72 K C 2.193 178.660 176.600 -0.222 0.000 1.046 72 K CA 1.598 57.822 56.287 -0.105 0.000 0.952 72 K CB -0.642 31.785 32.500 -0.121 0.000 0.753 72 K HN 0.778 nan 8.250 nan 0.000 0.466 73 T N -1.477 113.000 114.554 -0.128 0.000 3.023 73 T HA 0.133 4.483 4.350 -0.000 0.000 0.266 73 T C 1.001 175.712 174.700 0.017 0.000 1.093 73 T CA 0.231 62.270 62.100 -0.102 0.000 1.129 73 T CB -0.027 68.806 68.868 -0.058 0.000 0.899 73 T HN 0.085 nan 8.240 nan 0.000 0.491 74 A N 1.400 124.251 122.820 0.052 0.000 2.462 74 A HA 0.512 4.832 4.320 -0.000 0.000 0.243 74 A C 0.330 178.050 177.584 0.227 0.000 1.076 74 A CA -0.202 51.895 52.037 0.100 0.000 0.773 74 A CB 0.040 19.067 19.000 0.045 0.000 1.010 74 A HN 0.390 nan 8.150 nan 0.000 0.493 75 T N 2.759 117.393 114.554 0.133 0.000 2.807 75 T HA 0.483 4.833 4.350 -0.000 0.000 0.279 75 T C -0.009 174.708 174.700 0.028 0.000 0.993 75 T CA -0.051 62.087 62.100 0.063 0.000 0.970 75 T CB 0.623 69.502 68.868 0.019 0.000 0.950 75 T HN 0.447 nan 8.240 nan 0.000 0.441 76 I N 3.286 123.867 120.570 0.017 0.000 2.441 76 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 76 I C 1.036 177.142 176.117 -0.018 0.000 1.049 76 I CA -0.571 60.755 61.300 0.042 0.000 1.381 76 I CB 0.603 38.648 38.000 0.075 0.000 1.409 76 I HN 0.358 nan 8.210 nan 0.000 0.523 77 R N 5.514 125.976 120.500 -0.064 0.000 2.570 77 R HA 0.036 4.375 4.340 -0.000 0.000 0.277 77 R C -0.449 175.737 176.300 -0.191 0.000 1.039 77 R CA 0.061 55.995 56.100 -0.276 0.000 1.065 77 R CB -0.012 30.037 30.300 -0.419 0.000 0.964 77 R HN 0.611 nan 8.270 nan 0.000 0.428 78 Y N -1.007 119.302 120.300 0.016 0.000 4.798 78 Y HA -0.227 4.323 4.550 -0.000 0.000 0.237 78 Y C 1.317 177.239 175.900 0.037 0.000 1.017 78 Y CA 0.927 59.039 58.100 0.019 0.000 2.010 78 Y CB -1.877 36.586 38.460 0.005 0.000 1.582 78 Y HN 0.935 nan 8.280 nan 0.000 0.621 79 G N -0.289 108.573 108.800 0.104 0.000 3.337 79 G HA2 0.452 4.412 3.960 -0.000 0.000 0.246 79 G HA3 0.452 4.412 3.960 -0.000 0.000 0.246 79 G C 0.952 175.880 174.900 0.047 0.000 1.131 79 G CA 0.183 45.336 45.100 0.088 0.000 0.773 79 G HN 1.332 nan 8.290 nan 0.000 0.544 80 A N -0.646 122.201 122.820 0.045 0.000 2.596 80 A HA 0.176 4.496 4.320 -0.000 0.000 0.300 80 A C 1.969 179.532 177.584 -0.035 0.000 1.495 80 A CA 1.697 53.744 52.037 0.016 0.000 0.769 80 A CB -1.492 17.530 19.000 0.037 0.000 1.047 80 A HN 2.268 nan 8.150 nan 0.000 0.436 81 G N -1.987 106.769 108.800 -0.073 0.000 2.195 81 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.246 81 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.246 81 G C 0.754 175.452 174.900 -0.337 0.000 0.984 81 G CA 1.072 46.082 45.100 -0.149 0.000 0.633 81 G HN 2.553 nan 8.290 nan 0.000 0.525 82 S N 1.019 116.576 115.700 -0.238 0.000 2.579 82 S HA 0.581 5.051 4.470 -0.000 0.000 0.275 82 S C 0.218 174.596 174.600 -0.369 0.000 1.345 82 S CA -0.246 57.791 58.200 -0.272 0.000 1.031 82 S CB 0.978 64.143 63.200 -0.059 0.000 0.892 82 S HN 0.466 nan 8.310 nan 0.000 0.529 83 H N 0.840 119.942 119.070 0.054 0.000 2.651 83 H HA 0.518 5.074 4.556 -0.000 0.000 0.353 83 H C -2.368 173.009 175.328 0.081 0.000 1.178 83 H CA -1.773 54.308 56.048 0.055 0.000 1.224 83 H CB 0.267 30.049 29.762 0.033 0.000 1.702 83 H HN 0.434 nan 8.280 nan 0.000 0.550 87 L N 1.165 122.345 121.223 -0.073 0.000 2.042 87 L HA 0.113 4.453 4.340 -0.000 0.000 0.210 87 L C 2.537 179.285 176.870 -0.202 0.000 1.076 87 L CA 2.680 57.443 54.840 -0.129 0.000 0.749 87 L CB -0.930 41.134 42.059 0.008 0.000 0.893 87 L HN 0.959 nan 8.230 nan 0.000 0.432 88 E N -0.471 119.585 120.200 -0.240 0.000 2.058 88 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 88 E C 1.984 178.392 176.600 -0.321 0.000 0.997 88 E CA 1.731 57.811 56.400 -0.533 0.000 0.801 88 E CB -0.161 29.305 29.700 -0.391 0.000 0.746 88 E HN 0.683 nan 8.360 nan 0.000 0.450 89 E N 0.154 120.242 120.200 -0.187 0.000 2.077 89 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 89 E C 2.146 178.669 176.600 -0.130 0.000 0.989 89 E CA 1.013 57.339 56.400 -0.123 0.000 0.800 89 E CB -0.128 29.529 29.700 -0.071 0.000 0.746 89 E HN 0.235 nan 8.360 nan 0.000 0.452 90 L N 0.754 121.846 121.223 -0.217 0.000 2.017 90 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 90 L C 2.146 178.973 176.870 -0.073 0.000 1.073 90 L CA 1.679 56.337 54.840 -0.304 0.000 0.745 90 L CB -0.591 41.033 42.059 -0.724 0.000 0.894 90 L HN 0.183 nan 8.230 nan 0.000 0.432 91 C N -0.091 119.168 119.300 -0.069 0.000 2.413 91 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 91 C C 3.007 178.043 174.990 0.077 0.000 1.265 91 C CA 0.669 59.739 59.018 0.087 0.000 1.752 91 C CB -1.763 25.971 27.740 -0.010 0.000 1.998 91 C HN 0.727 nan 8.230 nan 0.000 0.489 92 A N 0.223 123.032 122.820 -0.017 0.000 2.024 92 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 92 A C 1.996 179.585 177.584 0.008 0.000 1.164 92 A CA 1.441 53.469 52.037 -0.015 0.000 0.643 92 A CB -0.527 18.445 19.000 -0.047 0.000 0.806 92 A HN 0.677 nan 8.150 nan 0.000 0.451 93 L N -2.759 118.496 121.223 0.052 0.000 2.395 93 L HA -0.029 4.311 4.340 -0.000 0.000 0.218 93 L C 1.538 178.301 176.870 -0.179 0.000 1.130 93 L CA 0.647 55.465 54.840 -0.038 0.000 0.826 93 L CB -0.180 41.870 42.059 -0.015 0.000 0.941 93 L HN 0.454 nan 8.230 nan 0.000 0.451 94 Y N -1.708 118.596 120.300 0.007 0.000 2.467 94 Y HA 0.044 4.594 4.550 -0.000 0.000 0.250 94 Y C 2.094 177.947 175.900 -0.079 0.000 1.155 94 Y CA -0.073 58.024 58.100 -0.006 0.000 1.249 94 Y CB -0.051 38.443 38.460 0.057 0.000 1.146 94 Y HN -0.022 nan 8.280 nan 0.000 0.524 95 V N -0.960 118.963 119.914 0.014 0.000 2.568 95 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 95 V C 1.067 177.117 176.094 -0.073 0.000 1.072 95 V CA 2.275 64.556 62.300 -0.031 0.000 1.084 95 V CB -0.308 31.500 31.823 -0.025 0.000 0.676 95 V HN 0.499 nan 8.190 nan 0.000 0.469 96 D N -0.065 120.280 120.400 -0.093 0.000 2.788 96 D HA 0.234 4.874 4.640 -0.000 0.000 0.289 96 D C 0.243 176.447 176.300 -0.161 0.000 1.340 96 D CA 0.194 54.117 54.000 -0.128 0.000 0.831 96 D CB 0.473 41.217 40.800 -0.093 0.000 1.103 96 D HN 0.452 nan 8.370 nan 0.000 0.476 97 S N -0.534 115.078 115.700 -0.146 0.000 2.501 97 S HA 0.241 4.711 4.470 -0.000 0.000 0.301 97 S C 0.635 175.169 174.600 -0.110 0.000 1.096 97 S CA -0.479 57.658 58.200 -0.105 0.000 1.063 97 S CB 1.004 64.153 63.200 -0.085 0.000 1.042 97 S HN 0.186 nan 8.310 nan 0.000 0.494 98 H N 2.457 121.551 119.070 0.041 0.000 2.556 98 H HA 0.156 4.712 4.556 -0.000 0.000 0.268 98 H C 0.257 175.630 175.328 0.075 0.000 0.996 98 H CA 0.404 56.477 56.048 0.041 0.000 1.157 98 H CB 0.061 29.838 29.762 0.027 0.000 1.355 98 H HN 0.253 nan 8.280 nan 0.000 0.597 99 V N 3.052 123.106 119.914 0.235 0.000 2.508 99 V HA -0.030 4.090 4.120 -0.000 0.000 0.281 99 V C 0.618 176.847 176.094 0.224 0.000 1.041 99 V CA -0.350 62.111 62.300 0.269 0.000 1.016 99 V CB 0.706 32.771 31.823 0.404 0.000 0.984 99 V HN 0.290 nan 8.190 nan 0.000 0.478 100 N N 3.023 121.810 118.700 0.146 0.000 2.413 100 N HA 0.486 5.226 4.740 -0.000 0.000 0.266 100 N C -0.696 174.961 175.510 0.244 0.000 1.238 100 N CA -0.435 52.659 53.050 0.073 0.000 0.972 100 N CB 0.542 39.051 38.487 0.036 0.000 1.210 100 N HN 0.378 nan 8.380 nan 0.000 0.547 101 F N 0.278 120.187 119.950 -0.069 0.000 2.443 101 F HA 0.409 4.936 4.527 -0.000 0.000 0.335 101 F C 0.806 176.481 175.800 -0.209 0.000 1.104 101 F CA -0.858 57.096 58.000 -0.078 0.000 1.013 101 F CB 0.718 39.699 39.000 -0.033 0.000 1.136 101 F HN 0.176 nan 8.300 nan 0.000 0.470 102 R N 3.184 123.597 120.500 -0.145 0.000 2.358 102 R HA 0.472 4.812 4.340 -0.000 0.000 0.309 102 R C -1.570 174.345 176.300 -0.643 0.000 1.026 102 R CA -0.195 55.732 56.100 -0.288 0.000 0.909 102 R CB 0.813 31.025 30.300 -0.147 0.000 1.153 102 R HN 0.743 nan 8.270 nan 0.000 0.515 103 C N 4.311 123.203 119.300 -0.679 0.000 2.255 103 C HA 0.377 4.837 4.460 -0.000 0.000 0.326 103 C C 0.056 174.873 174.990 -0.287 0.000 1.258 103 C CA -0.429 58.100 59.018 -0.814 0.000 1.676 103 C CB 0.622 28.018 27.740 -0.574 0.000 2.314 103 C HN 0.912 nan 8.230 nan 0.000 0.509 104 E N 5.216 125.278 120.200 -0.231 0.000 2.197 104 E HA 0.385 4.735 4.350 -0.000 0.000 0.281 104 E C -0.594 176.052 176.600 0.077 0.000 0.995 104 E CA -0.566 55.821 56.400 -0.023 0.000 0.808 104 E CB 0.727 30.433 29.700 0.009 0.000 1.093 104 E HN 0.653 nan 8.360 nan 0.000 0.394 105 I N 5.085 125.733 120.570 0.131 0.000 2.291 105 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 105 I C 0.149 176.362 176.117 0.160 0.000 1.050 105 I CA -0.112 61.294 61.300 0.176 0.000 1.245 105 I CB 0.461 38.558 38.000 0.161 0.000 1.405 105 I HN 0.407 nan 8.210 nan 0.000 0.478 106 K N 7.825 128.308 120.400 0.137 0.000 2.156 106 K HA 0.547 4.867 4.320 -0.000 0.000 0.254 106 K C -2.290 174.336 176.600 0.044 0.000 0.950 106 K CA -1.461 54.883 56.287 0.094 0.000 0.849 106 K CB 2.193 34.734 32.500 0.069 0.000 1.100 106 K HN 0.291 nan 8.250 nan 0.000 0.434 107 P HA 0.116 nan 4.420 nan 0.000 0.282 107 P C -0.126 176.887 177.300 -0.478 0.000 1.287 107 P CA -0.396 62.516 63.100 -0.314 0.000 0.792 107 P CB 0.496 32.089 31.700 -0.178 0.000 1.163 108 G N -0.968 107.368 108.800 -0.773 0.000 2.563 108 G HA2 0.248 4.208 3.960 -0.000 0.000 0.283 108 G HA3 0.248 4.208 3.960 -0.000 0.000 0.283 108 G C 1.190 175.988 174.900 -0.171 0.000 1.309 108 G CA -0.575 44.232 45.100 -0.488 0.000 1.022 108 G HN 0.241 nan 8.290 nan 0.000 0.501 109 V N 1.075 120.945 119.914 -0.074 0.000 2.317 109 V HA -0.208 3.911 4.120 -0.000 0.000 0.251 109 V C 2.516 178.575 176.094 -0.058 0.000 1.065 109 V CA 2.582 64.852 62.300 -0.050 0.000 1.049 109 V CB -0.601 31.206 31.823 -0.027 0.000 0.651 109 V HN 0.877 nan 8.190 nan 0.000 0.450 110 D N -0.052 120.306 120.400 -0.069 0.000 2.363 110 D HA 0.124 4.764 4.640 -0.000 0.000 0.226 110 D C 1.561 177.820 176.300 -0.069 0.000 1.020 110 D CA 0.855 54.819 54.000 -0.059 0.000 0.892 110 D CB -0.298 40.472 40.800 -0.051 0.000 0.900 110 D HN 0.540 nan 8.370 nan 0.000 0.531 111 G N -0.179 108.565 108.800 -0.093 0.000 2.148 111 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 111 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 111 G C -0.043 174.801 174.900 -0.093 0.000 0.981 111 G CA 0.450 45.499 45.100 -0.085 0.000 0.670 111 G HN 0.431 nan 8.290 nan 0.000 0.528 112 L N 0.870 122.016 121.223 -0.128 0.000 2.334 112 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 112 L C -1.875 174.880 176.870 -0.192 0.000 1.036 112 L CA -2.555 52.217 54.840 -0.113 0.000 0.807 112 L CB 1.666 43.675 42.059 -0.083 0.000 1.231 112 L HN -0.161 nan 8.230 nan 0.000 0.438 113 P HA 0.011 nan 4.420 nan 0.000 0.269 113 P C -1.350 175.886 177.300 -0.107 0.000 1.209 113 P CA -0.099 62.934 63.100 -0.112 0.000 0.776 113 P CB 0.160 31.866 31.700 0.009 0.000 0.876 114 Y N 0.659 120.974 120.300 0.025 0.000 2.496 114 Y HA 0.054 4.604 4.550 -0.000 0.000 0.334 114 Y C 1.499 177.446 175.900 0.078 0.000 1.080 114 Y CA 0.269 58.369 58.100 0.001 0.000 1.355 114 Y CB -0.165 38.208 38.460 -0.145 0.000 1.193 114 Y HN 0.261 nan 8.280 nan 0.000 0.523 115 E N 2.094 122.412 120.200 0.197 0.000 2.376 115 E HA 0.108 4.458 4.350 -0.000 0.000 0.266 115 E C 1.176 177.877 176.600 0.168 0.000 1.009 115 E CA 0.879 57.365 56.400 0.145 0.000 0.902 115 E CB 0.842 30.599 29.700 0.095 0.000 0.972 115 E HN 0.951 nan 8.360 nan 0.000 0.439 116 G N 3.353 112.239 108.800 0.143 0.000 2.189 116 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 116 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 116 G C 0.653 175.655 174.900 0.171 0.000 0.975 116 G CA 0.495 45.669 45.100 0.124 0.000 0.644 116 G HN 0.549 nan 8.290 nan 0.000 0.537 117 F N 1.036 121.021 119.950 0.058 0.000 2.206 117 F HA 0.163 4.689 4.527 -0.000 0.000 0.298 117 F C 2.542 178.356 175.800 0.023 0.000 1.090 117 F CA 1.792 59.819 58.000 0.046 0.000 1.323 117 F CB -0.295 38.763 39.000 0.097 0.000 1.028 117 F HN 0.075 nan 8.300 nan 0.000 0.492 118 V N 0.567 120.469 119.914 -0.020 0.000 2.282 118 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 118 V C 2.755 178.727 176.094 -0.203 0.000 1.057 118 V CA 1.954 64.153 62.300 -0.169 0.000 1.032 118 V CB -1.585 30.177 31.823 -0.101 0.000 0.645 118 V HN 0.445 nan 8.190 nan 0.000 0.447 119 A N -0.470 122.282 122.820 -0.113 0.000 1.902 119 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 119 A C 2.205 179.724 177.584 -0.109 0.000 1.181 119 A CA 1.845 53.825 52.037 -0.096 0.000 0.623 119 A CB -0.517 18.456 19.000 -0.044 0.000 0.818 119 A HN 0.517 nan 8.150 nan 0.000 0.443 120 L N -0.670 120.481 121.223 -0.121 0.000 2.093 120 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 120 L C 2.510 179.268 176.870 -0.187 0.000 1.085 120 L CA 0.886 55.656 54.840 -0.118 0.000 0.755 120 L CB -0.522 41.505 42.059 -0.052 0.000 0.904 120 L HN 0.244 nan 8.230 nan 0.000 0.435 121 V N 0.196 119.897 119.914 -0.356 0.000 2.307 121 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 121 V C 2.316 178.376 176.094 -0.057 0.000 1.045 121 V CA 1.808 63.944 62.300 -0.273 0.000 1.024 121 V CB -0.264 31.311 31.823 -0.415 0.000 0.651 121 V HN 0.299 nan 8.190 nan 0.000 0.449 122 I N 0.427 120.949 120.570 -0.080 0.000 2.226 122 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 122 I C 2.666 178.779 176.117 -0.006 0.000 1.100 122 I CA 1.521 62.819 61.300 -0.002 0.000 1.374 122 I CB -0.586 37.364 38.000 -0.084 0.000 1.057 122 I HN 0.288 nan 8.210 nan 0.000 0.413 123 A N 0.845 123.637 122.820 -0.047 0.000 1.908 123 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 123 A C 2.424 179.967 177.584 -0.069 0.000 1.181 123 A CA 1.989 53.993 52.037 -0.054 0.000 0.627 123 A CB -1.422 17.545 19.000 -0.055 0.000 0.818 123 A HN 0.473 nan 8.150 nan 0.000 0.445 124 G N -0.245 108.526 108.800 -0.047 0.000 2.404 124 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 124 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 124 G C 1.561 176.451 174.900 -0.015 0.000 1.174 124 G CA 0.967 46.042 45.100 -0.042 0.000 0.780 124 G HN 0.424 nan 8.290 nan 0.000 0.537 125 L N 0.168 121.444 121.223 0.088 0.000 2.042 125 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 125 L C 2.804 179.699 176.870 0.041 0.000 1.076 125 L CA 1.516 56.440 54.840 0.140 0.000 0.749 125 L CB -0.318 41.858 42.059 0.194 0.000 0.893 125 L HN 0.241 nan 8.230 nan 0.000 0.432 126 E N 0.531 120.728 120.200 -0.006 0.000 2.051 126 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 126 E C 2.283 178.824 176.600 -0.099 0.000 0.991 126 E CA 1.332 57.710 56.400 -0.037 0.000 0.799 126 E CB -0.137 29.542 29.700 -0.034 0.000 0.748 126 E HN 0.121 nan 8.360 nan 0.000 0.449 127 R N -0.530 119.845 120.500 -0.209 0.000 2.091 127 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 127 R C 1.225 177.330 176.300 -0.325 0.000 1.136 127 R CA 1.632 57.535 56.100 -0.328 0.000 0.959 127 R CB -0.324 29.662 30.300 -0.524 0.000 0.856 127 R HN 0.429 nan 8.270 nan 0.000 0.437 128 H N -0.291 118.783 119.070 0.007 0.000 2.524 128 H HA 0.251 4.806 4.556 -0.000 0.000 0.280 128 H C 0.476 175.795 175.328 -0.016 0.000 1.018 128 H CA 0.275 56.324 56.048 0.002 0.000 1.165 128 H CB 0.149 29.921 29.762 0.018 0.000 1.411 128 H HN 0.071 nan 8.280 nan 0.000 0.569 132 E N 0.741 120.920 120.200 -0.033 0.000 2.418 132 E HA 0.032 4.381 4.350 -0.000 0.000 0.197 132 E C 1.129 177.693 176.600 -0.061 0.000 1.026 132 E CA 0.551 56.931 56.400 -0.034 0.000 0.862 132 E CB -0.048 29.635 29.700 -0.029 0.000 0.799 132 E HN 0.456 nan 8.360 nan 0.000 0.518 133 R N -0.018 120.413 120.500 -0.116 0.000 2.468 133 R HA 0.154 4.494 4.340 -0.000 0.000 0.280 133 R C -0.153 176.066 176.300 -0.136 0.000 0.963 133 R CA 0.094 56.107 56.100 -0.145 0.000 1.083 133 R CB 0.715 30.863 30.300 -0.253 0.000 1.200 133 R HN -0.126 nan 8.270 nan 0.000 0.541 134 T N 0.158 114.635 114.554 -0.130 0.000 2.797 134 T HA 0.295 4.645 4.350 -0.000 0.000 0.279 134 T C -0.181 174.341 174.700 -0.297 0.000 0.991 134 T CA -0.255 61.718 62.100 -0.212 0.000 0.979 134 T CB 2.298 70.975 68.868 -0.319 0.000 0.943 134 T HN -0.164 nan 8.240 nan 0.000 0.444 135 T N 3.316 117.684 114.554 -0.309 0.000 2.797 135 T HA 0.594 4.944 4.350 -0.000 0.000 0.279 135 T C -0.725 173.749 174.700 -0.376 0.000 0.991 135 T CA -0.380 61.586 62.100 -0.223 0.000 0.979 135 T CB 0.273 69.087 68.868 -0.090 0.000 0.943 135 T HN 0.312 nan 8.240 nan 0.000 0.444 136 F N 2.268 122.213 119.950 -0.008 0.000 2.422 136 F HA 0.594 5.121 4.527 -0.000 0.000 0.333 136 F C 0.996 176.780 175.800 -0.026 0.000 1.095 136 F CA -0.644 57.337 58.000 -0.030 0.000 1.038 136 F CB 1.561 40.557 39.000 -0.007 0.000 1.156 136 F HN 0.531 nan 8.300 nan 0.000 0.483 137 S N 1.036 116.814 115.700 0.129 0.000 2.599 137 S HA 0.882 5.352 4.470 -0.000 0.000 0.294 137 S C -0.776 173.859 174.600 0.058 0.000 1.094 137 S CA -0.723 57.503 58.200 0.043 0.000 0.931 137 S CB 2.023 65.181 63.200 -0.069 0.000 1.093 137 S HN 0.656 nan 8.310 nan 0.000 0.488 138 S N -0.461 115.259 115.700 0.034 0.000 2.565 138 S HA 0.543 5.013 4.470 -0.000 0.000 0.274 138 S C -0.867 173.782 174.600 0.082 0.000 1.144 138 S CA -0.673 57.579 58.200 0.086 0.000 0.849 138 S CB 0.563 63.846 63.200 0.139 0.000 1.103 138 S HN 0.618 nan 8.310 nan 0.000 0.455 139 F N 1.369 121.383 119.950 0.107 0.000 2.512 139 F HA 0.350 4.877 4.527 -0.000 0.000 0.296 139 F C 0.529 176.519 175.800 0.317 0.000 1.110 139 F CA 0.397 58.487 58.000 0.150 0.000 1.446 139 F CB 0.259 39.273 39.000 0.023 0.000 1.092 139 F HN 0.269 nan 8.300 nan 0.000 0.554 140 L N 0.296 121.723 121.223 0.340 0.000 2.264 140 L HA 0.185 4.525 4.340 -0.000 0.000 0.289 140 L C 1.026 177.909 176.870 0.022 0.000 1.044 140 L CA 0.076 55.030 54.840 0.191 0.000 0.807 140 L CB 0.999 43.125 42.059 0.113 0.000 1.192 140 L HN 0.053 nan 8.230 nan 0.000 0.425 141 L N 2.558 123.700 121.223 -0.136 0.000 2.131 141 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 141 L C 2.363 179.117 176.870 -0.194 0.000 1.092 141 L CA 1.301 55.897 54.840 -0.408 0.000 0.759 141 L CB -0.359 41.306 42.059 -0.656 0.000 0.903 141 L HN 0.921 nan 8.230 nan 0.000 0.435 142 A N -0.605 122.165 122.820 -0.083 0.000 1.908 142 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 142 A C 1.721 179.303 177.584 -0.005 0.000 1.181 142 A CA 1.286 53.308 52.037 -0.026 0.000 0.627 142 A CB -0.408 18.590 19.000 -0.003 0.000 0.818 142 A HN 0.395 nan 8.150 nan 0.000 0.445 146 E N 1.088 121.338 120.200 0.083 0.000 2.077 146 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 146 E C 2.088 178.710 176.600 0.037 0.000 0.989 146 E CA 0.798 57.237 56.400 0.065 0.000 0.800 146 E CB 0.067 29.784 29.700 0.028 0.000 0.746 146 E HN 0.235 nan 8.360 nan 0.000 0.452 147 L N -0.373 120.855 121.223 0.008 0.000 2.083 147 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 147 L C 2.343 179.225 176.870 0.020 0.000 1.083 147 L CA 1.144 55.940 54.840 -0.074 0.000 0.752 147 L CB -0.396 41.599 42.059 -0.107 0.000 0.899 147 L HN 0.328 nan 8.230 nan 0.000 0.433 148 W N 1.396 122.659 121.300 -0.062 0.000 2.342 148 W HA -0.231 4.429 4.660 -0.000 0.000 0.297 148 W C 2.308 178.807 176.519 -0.033 0.000 1.213 148 W CA 1.539 58.865 57.345 -0.032 0.000 1.251 148 W CB 0.088 29.531 29.460 -0.027 0.000 1.136 148 W HN -0.074 nan 8.180 nan 0.000 0.526 149 K N -0.506 119.928 120.400 0.057 0.000 2.167 149 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 149 K C 2.106 178.595 176.600 -0.185 0.000 1.052 149 K CA 1.177 57.373 56.287 -0.152 0.000 0.956 149 K CB -0.316 32.223 32.500 0.065 0.000 0.735 149 K HN 0.140 nan 8.250 nan 0.000 0.451 150 A N 0.420 123.160 122.820 -0.132 0.000 2.169 150 A HA 0.064 4.384 4.320 -0.000 0.000 0.210 150 A C 0.837 178.332 177.584 -0.150 0.000 1.168 150 A CA 0.586 52.541 52.037 -0.137 0.000 0.813 150 A CB 0.530 19.448 19.000 -0.137 0.000 0.861 150 A HN 0.184 nan 8.150 nan 0.000 0.481 151 T N -2.204 112.256 114.554 -0.156 0.000 2.853 151 T HA 0.386 4.736 4.350 -0.000 0.000 0.311 151 T C 0.471 175.124 174.700 -0.079 0.000 1.307 151 T CA 0.390 62.431 62.100 -0.099 0.000 1.019 151 T CB 1.421 70.243 68.868 -0.076 0.000 1.264 151 T HN 0.244 nan 8.240 nan 0.000 0.497 152 T N 0.471 115.005 114.554 -0.033 0.000 3.069 152 T HA 0.346 4.696 4.350 -0.000 0.000 0.252 152 T C 0.748 175.480 174.700 0.053 0.000 1.053 152 T CA -0.453 61.636 62.100 -0.018 0.000 0.964 152 T CB 0.022 68.870 68.868 -0.033 0.000 1.005 152 T HN 0.331 nan 8.240 nan 0.000 0.532 153 R N 2.602 123.171 120.500 0.115 0.000 2.738 153 R HA 0.347 4.687 4.340 -0.000 0.000 0.268 153 R C -2.661 173.752 176.300 0.187 0.000 1.062 153 R CA -2.555 53.646 56.100 0.169 0.000 1.158 153 R CB -0.582 29.893 30.300 0.292 0.000 1.046 153 R HN 0.205 nan 8.270 nan 0.000 0.493 154 P HA 0.121 nan 4.420 nan 0.000 0.267 154 P C -0.570 176.849 177.300 0.199 0.000 1.200 154 P CA 0.241 63.431 63.100 0.150 0.000 0.772 154 P CB 0.562 32.317 31.700 0.092 0.000 0.855 155 R N 1.530 122.150 120.500 0.201 0.000 2.744 155 R HA 0.747 5.087 4.340 -0.000 0.000 0.279 155 R C -0.969 175.428 176.300 0.162 0.000 0.977 155 R CA -0.961 55.260 56.100 0.201 0.000 0.906 155 R CB 1.385 31.804 30.300 0.199 0.000 1.197 155 R HN 0.370 nan 8.270 nan 0.000 0.463 156 L N -1.306 120.000 121.223 0.138 0.000 2.431 156 L HA 0.661 5.001 4.340 -0.000 0.000 0.266 156 L C -1.576 175.385 176.870 0.151 0.000 0.978 156 L CA -0.625 54.290 54.840 0.124 0.000 0.822 156 L CB 1.497 43.595 42.059 0.064 0.000 1.310 156 L HN 0.656 nan 8.230 nan 0.000 0.409 157 W N 5.519 126.785 121.300 -0.056 0.000 2.335 157 W HA 0.648 5.308 4.660 -0.000 0.000 0.307 157 W C -1.304 175.113 176.519 -0.171 0.000 1.117 157 W CA -1.613 55.670 57.345 -0.104 0.000 1.228 157 W CB 1.048 30.470 29.460 -0.064 0.000 1.240 157 W HN 0.617 nan 8.180 nan 0.000 0.468 158 L N 7.616 128.573 121.223 -0.444 0.000 2.315 158 L HA 0.252 4.592 4.340 -0.000 0.000 0.283 158 L C -0.082 176.218 176.870 -0.949 0.000 1.089 158 L CA -0.761 53.542 54.840 -0.895 0.000 0.833 158 L CB 0.429 41.383 42.059 -1.841 0.000 1.170 158 L HN 0.036 nan 8.230 nan 0.000 0.442 159 V N 2.857 122.433 119.914 -0.564 0.000 2.333 159 V HA 0.179 4.299 4.120 -0.000 0.000 0.274 159 V C 0.528 176.705 176.094 0.138 0.000 1.028 159 V CA -0.596 61.426 62.300 -0.463 0.000 0.851 159 V CB 1.306 32.777 31.823 -0.585 0.000 1.000 159 V HN 0.905 nan 8.190 nan 0.000 0.456 160 S N 5.564 121.460 115.700 0.328 0.000 2.579 160 S HA 0.245 4.715 4.470 -0.000 0.000 0.275 160 S C -1.589 173.150 174.600 0.231 0.000 1.345 160 S CA -0.823 57.670 58.200 0.489 0.000 1.031 160 S CB 0.857 64.260 63.200 0.339 0.000 0.892 160 S HN 0.496 nan 8.310 nan 0.000 0.529 161 P HA -0.117 nan 4.420 nan 0.000 0.216 161 P C 1.553 178.875 177.300 0.037 0.000 1.154 161 P CA 1.583 64.708 63.100 0.041 0.000 0.865 161 P CB -0.165 31.515 31.700 -0.032 0.000 0.789 162 S N -0.736 114.998 115.700 0.056 0.000 2.353 162 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 162 S C 2.038 176.666 174.600 0.047 0.000 1.035 162 S CA 1.483 59.708 58.200 0.042 0.000 1.025 162 S CB -1.343 61.885 63.200 0.045 0.000 0.902 162 S HN -0.041 nan 8.310 nan 0.000 0.440 163 V N 1.882 121.834 119.914 0.064 0.000 2.343 163 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 163 V C 2.272 178.386 176.094 0.034 0.000 1.051 163 V CA 1.629 63.965 62.300 0.061 0.000 1.036 163 V CB -0.680 31.184 31.823 0.070 0.000 0.654 163 V HN 0.351 nan 8.190 nan 0.000 0.451 164 L N -0.138 121.093 121.223 0.014 0.000 2.046 164 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 164 L C 2.435 179.313 176.870 0.013 0.000 1.077 164 L CA 2.079 56.920 54.840 0.003 0.000 0.747 164 L CB -0.840 41.217 42.059 -0.003 0.000 0.896 164 L HN 0.352 nan 8.230 nan 0.000 0.432 165 Q N -1.011 118.796 119.800 0.011 0.000 2.083 165 Q HA -0.215 4.125 4.340 -0.000 0.000 0.198 165 Q C 2.142 178.151 176.000 0.015 0.000 0.969 165 Q CA 1.837 57.644 55.803 0.007 0.000 0.838 165 Q CB 0.013 28.751 28.738 -0.001 0.000 0.900 165 Q HN 0.695 nan 8.270 nan 0.000 0.436 166 Q N -0.264 119.550 119.800 0.023 0.000 2.062 166 Q HA -0.105 4.235 4.340 -0.000 0.000 0.196 166 Q C 2.111 178.132 176.000 0.035 0.000 0.967 166 Q CA 0.901 56.720 55.803 0.028 0.000 0.832 166 Q CB 0.116 28.873 28.738 0.032 0.000 0.899 166 Q HN 0.231 nan 8.270 nan 0.000 0.442 167 L N -0.469 120.781 121.223 0.046 0.000 2.109 167 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 167 L C 1.026 177.922 176.870 0.044 0.000 1.086 167 L CA 1.699 56.572 54.840 0.055 0.000 0.760 167 L CB -0.888 41.220 42.059 0.082 0.000 0.910 167 L HN 0.352 nan 8.230 nan 0.000 0.437 168 G N -1.598 107.223 108.800 0.035 0.000 2.712 168 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 168 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 168 G C -1.948 172.974 174.900 0.036 0.000 1.321 168 G CA -0.306 44.811 45.100 0.028 0.000 0.813 168 G HN 0.053 nan 8.290 nan 0.000 0.599 169 P HA -0.071 nan 4.420 nan 0.000 0.217 169 P C 2.040 179.369 177.300 0.048 0.000 1.150 169 P CA 2.083 65.205 63.100 0.036 0.000 0.832 169 P CB -0.231 31.480 31.700 0.018 0.000 0.787 170 G N 0.685 109.509 108.800 0.039 0.000 2.446 170 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 170 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 170 G C 1.811 176.747 174.900 0.061 0.000 1.168 170 G CA 1.189 46.315 45.100 0.043 0.000 0.771 170 G HN 0.376 nan 8.290 nan 0.000 0.551 171 A N -0.077 122.782 122.820 0.065 0.000 1.929 171 A HA 0.190 4.510 4.320 -0.000 0.000 0.216 171 A C 2.587 180.247 177.584 0.126 0.000 1.176 171 A CA 1.538 53.624 52.037 0.082 0.000 0.628 171 A CB -0.506 18.537 19.000 0.073 0.000 0.816 171 A HN 0.236 nan 8.150 nan 0.000 0.444 172 V N 0.404 120.399 119.914 0.136 0.000 2.287 172 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 172 V C 2.427 178.671 176.094 0.250 0.000 1.053 172 V CA 2.276 64.701 62.300 0.208 0.000 1.027 172 V CB -0.694 31.186 31.823 0.094 0.000 0.646 172 V HN 0.589 nan 8.190 nan 0.000 0.447 173 I N -0.383 120.283 120.570 0.160 0.000 2.179 173 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 173 I C 2.542 178.734 176.117 0.126 0.000 1.088 173 I CA 1.680 63.066 61.300 0.144 0.000 1.357 173 I CB -0.428 37.631 38.000 0.098 0.000 1.051 173 I HN 0.364 nan 8.210 nan 0.000 0.409 174 E N 0.253 120.514 120.200 0.103 0.000 2.077 174 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 174 E C 2.149 178.798 176.600 0.081 0.000 0.989 174 E CA 1.946 58.392 56.400 0.077 0.000 0.800 174 E CB -0.127 29.610 29.700 0.062 0.000 0.746 174 E HN 0.471 nan 8.360 nan 0.000 0.452 175 T N 0.846 115.468 114.554 0.113 0.000 2.708 175 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 175 T C 2.007 176.738 174.700 0.051 0.000 1.037 175 T CA 1.191 63.346 62.100 0.091 0.000 1.146 175 T CB -0.286 68.635 68.868 0.088 0.000 0.865 175 T HN 0.257 nan 8.240 nan 0.000 0.435 176 A N 1.327 124.212 122.820 0.108 0.000 1.865 176 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 176 A C 2.306 179.893 177.584 0.006 0.000 1.191 176 A CA 1.460 53.539 52.037 0.069 0.000 0.623 176 A CB -0.932 18.226 19.000 0.264 0.000 0.826 176 A HN 0.510 nan 8.150 nan 0.000 0.444 177 I N -0.200 120.388 120.570 0.031 0.000 2.208 177 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 177 I C 2.901 178.988 176.117 -0.051 0.000 1.097 177 I CA 1.198 62.496 61.300 -0.004 0.000 1.363 177 I CB -0.282 37.736 38.000 0.030 0.000 1.051 177 I HN 0.365 nan 8.210 nan 0.000 0.413 178 A N -0.740 122.058 122.820 -0.037 0.000 2.070 178 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 178 A C 1.856 179.261 177.584 -0.299 0.000 1.159 178 A CA 1.328 53.290 52.037 -0.125 0.000 0.656 178 A CB -0.742 18.208 19.000 -0.083 0.000 0.800 178 A HN 0.505 nan 8.150 nan 0.000 0.453 179 H N -0.767 118.139 119.070 -0.272 0.000 2.505 179 H HA 0.198 4.754 4.556 -0.000 0.000 0.289 179 H C 0.196 175.280 175.328 -0.407 0.000 1.052 179 H CA 0.432 56.253 56.048 -0.377 0.000 1.156 179 H CB 0.189 29.709 29.762 -0.404 0.000 1.507 179 H HN 0.431 nan 8.280 nan 0.000 0.548 180 S N 0.889 116.424 115.700 -0.274 0.000 3.614 180 S HA -0.178 4.292 4.470 -0.000 0.000 0.360 180 S C 0.345 174.687 174.600 -0.430 0.000 1.023 180 S CA 0.248 58.280 58.200 -0.279 0.000 1.114 180 S CB -1.755 61.341 63.200 -0.173 0.000 0.907 180 S HN 0.368 nan 8.310 nan 0.000 0.470 181 I N 1.669 122.017 120.570 -0.371 0.000 2.331 181 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 181 I C 1.229 177.149 176.117 -0.329 0.000 0.998 181 I CA -0.551 60.597 61.300 -0.253 0.000 1.267 181 I CB 0.845 38.813 38.000 -0.052 0.000 1.386 181 I HN 0.271 nan 8.210 nan 0.000 0.476 182 H N 4.432 123.581 119.070 0.132 0.000 2.652 182 H HA 0.318 4.874 4.556 -0.000 0.000 0.274 182 H C -0.209 175.194 175.328 0.124 0.000 1.021 182 H CA 0.146 56.266 56.048 0.120 0.000 1.187 182 H CB 0.827 30.653 29.762 0.107 0.000 1.505 182 H HN 0.578 nan 8.280 nan 0.000 0.530 183 E N 1.389 121.713 120.200 0.207 0.000 2.321 183 E HA 0.400 4.750 4.350 -0.000 0.000 0.278 183 E C -1.065 175.632 176.600 0.162 0.000 0.902 183 E CA -0.663 55.839 56.400 0.171 0.000 0.758 183 E CB 2.226 32.010 29.700 0.140 0.000 1.213 183 E HN 0.227 nan 8.360 nan 0.000 0.426 184 I N 0.028 120.675 120.570 0.130 0.000 2.693 184 I HA 0.896 5.065 4.170 -0.000 0.000 0.303 184 I C -0.206 175.875 176.117 -0.060 0.000 1.025 184 I CA -0.921 60.416 61.300 0.062 0.000 1.086 184 I CB 2.207 40.240 38.000 0.054 0.000 1.268 184 I HN 0.503 nan 8.210 nan 0.000 0.440 185 G N 4.033 112.778 108.800 -0.091 0.000 2.530 185 G HA2 0.610 4.570 3.960 -0.000 0.000 0.316 185 G HA3 0.610 4.570 3.960 -0.000 0.000 0.316 185 G C -0.793 174.156 174.900 0.082 0.000 1.298 185 G CA -0.646 44.421 45.100 -0.056 0.000 0.948 185 G HN 0.897 nan 8.290 nan 0.000 0.486 186 V N -0.004 119.797 119.914 -0.188 0.000 2.919 186 V HA 0.593 4.713 4.120 -0.000 0.000 0.316 186 V C 0.207 175.714 176.094 -0.978 0.000 1.077 186 V CA -1.373 60.769 62.300 -0.264 0.000 0.977 186 V CB 1.675 33.401 31.823 -0.161 0.000 1.039 186 V HN 0.817 nan 8.190 nan 0.000 0.441 187 H N 2.077 120.321 119.070 -1.377 0.000 3.001 187 H HA 0.063 4.619 4.556 -0.000 0.000 0.334 187 H C 0.976 175.854 175.328 -0.751 0.000 1.034 187 H CA 0.984 56.111 56.048 -1.535 0.000 1.420 187 H CB 1.331 30.430 29.762 -1.106 0.000 1.405 187 H HN 0.856 nan 8.280 nan 0.000 0.593 188 I N 4.054 124.278 120.570 -0.577 0.000 2.315 188 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 188 I C 1.455 177.521 176.117 -0.084 0.000 1.125 188 I CA 1.476 62.601 61.300 -0.290 0.000 1.392 188 I CB -0.310 37.476 38.000 -0.357 0.000 1.065 188 I HN 0.601 nan 8.210 nan 0.000 0.424 189 D N -0.544 119.930 120.400 0.124 0.000 2.348 189 D HA -0.071 4.569 4.640 -0.000 0.000 0.216 189 D C 2.006 178.256 176.300 -0.084 0.000 0.970 189 D CA 1.474 55.464 54.000 -0.017 0.000 0.889 189 D CB -0.213 40.522 40.800 -0.108 0.000 0.912 189 D HN 0.545 nan 8.370 nan 0.000 0.524 190 T N -2.784 111.716 114.554 -0.090 0.000 3.069 190 T HA 0.474 4.824 4.350 -0.000 0.000 0.252 190 T C 0.721 175.416 174.700 -0.009 0.000 1.053 190 T CA -0.398 61.659 62.100 -0.073 0.000 0.964 190 T CB 0.333 69.147 68.868 -0.090 0.000 1.005 190 T HN 0.012 nan 8.240 nan 0.000 0.532 191 A N 2.124 124.952 122.820 0.013 0.000 2.316 191 A HA 0.688 5.008 4.320 -0.000 0.000 0.284 191 A C -0.184 177.429 177.584 0.049 0.000 1.115 191 A CA -0.586 51.530 52.037 0.132 0.000 0.812 191 A CB 0.450 19.561 19.000 0.184 0.000 1.064 191 A HN 0.721 nan 8.150 nan 0.000 0.489 192 D N -0.938 119.472 120.400 0.016 0.000 2.665 192 D HA 0.515 5.155 4.640 -0.000 0.000 0.287 192 D C 0.456 176.694 176.300 -0.102 0.000 1.266 192 D CA 0.009 53.986 54.000 -0.038 0.000 0.830 192 D CB 0.853 41.628 40.800 -0.041 0.000 1.356 192 D HN 0.462 nan 8.370 nan 0.000 0.437 193 A N 0.120 122.889 122.820 -0.085 0.000 1.902 193 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 193 A C 2.029 179.528 177.584 -0.141 0.000 1.181 193 A CA 2.235 54.208 52.037 -0.107 0.000 0.623 193 A CB -1.583 17.379 19.000 -0.063 0.000 0.818 193 A HN 0.681 nan 8.150 nan 0.000 0.443 194 G N -0.348 108.386 108.800 -0.111 0.000 2.418 194 G HA2 0.039 3.999 3.960 -0.000 0.000 0.217 194 G HA3 0.039 3.999 3.960 -0.000 0.000 0.217 194 G C 0.880 175.689 174.900 -0.151 0.000 1.158 194 G CA 0.968 46.004 45.100 -0.107 0.000 0.771 194 G HN 0.495 nan 8.290 nan 0.000 0.545 198 Q N 0.606 120.336 119.800 -0.116 0.000 2.050 198 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 198 Q C 1.799 177.776 176.000 -0.039 0.000 0.980 198 Q CA 2.428 58.193 55.803 -0.064 0.000 0.840 198 Q CB -0.144 28.560 28.738 -0.057 0.000 0.898 198 Q HN 0.473 nan 8.270 nan 0.000 0.424 199 V N 1.104 120.979 119.914 -0.065 0.000 2.295 199 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 199 V C 2.283 178.401 176.094 0.040 0.000 1.049 199 V CA 2.184 64.495 62.300 0.018 0.000 1.024 199 V CB -0.631 31.236 31.823 0.075 0.000 0.648 199 V HN 0.450 nan 8.190 nan 0.000 0.447 200 Q N -0.395 119.406 119.800 0.001 0.000 2.167 200 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 200 Q C 2.407 178.423 176.000 0.028 0.000 0.970 200 Q CA 1.484 57.306 55.803 0.031 0.000 0.855 200 Q CB -0.390 28.355 28.738 0.011 0.000 0.911 200 Q HN 0.680 nan 8.270 nan 0.000 0.438 201 A N 1.122 123.947 122.820 0.008 0.000 1.978 201 A HA -0.112 4.207 4.320 -0.000 0.000 0.220 201 A C 2.140 179.742 177.584 0.029 0.000 1.170 201 A CA 1.565 53.610 52.037 0.013 0.000 0.636 201 A CB -0.498 18.502 19.000 0.001 0.000 0.810 201 A HN 0.373 nan 8.150 nan 0.000 0.448 202 A N -1.994 120.850 122.820 0.041 0.000 2.238 202 A HA 0.417 4.737 4.320 -0.000 0.000 0.208 202 A C 1.720 179.349 177.584 0.075 0.000 1.177 202 A CA 1.165 53.236 52.037 0.056 0.000 0.804 202 A CB -0.861 18.178 19.000 0.064 0.000 0.823 202 A HN 1.884 nan 8.150 nan 0.000 0.482 203 G N -1.449 107.397 108.800 0.076 0.000 2.141 203 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.231 203 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.231 203 G C -0.016 174.959 174.900 0.125 0.000 0.984 203 G CA 0.200 45.355 45.100 0.091 0.000 0.660 203 G HN 0.418 nan 8.290 nan 0.000 0.525 204 L N 0.826 122.129 121.223 0.132 0.000 2.343 204 L HA 0.505 4.844 4.340 -0.000 0.000 0.275 204 L C 0.025 176.995 176.870 0.167 0.000 1.056 204 L CA -1.155 53.785 54.840 0.166 0.000 0.804 204 L CB 0.889 43.051 42.059 0.171 0.000 1.203 204 L HN -0.041 nan 8.230 nan 0.000 0.440 205 D N 1.205 121.710 120.400 0.175 0.000 2.339 205 D HA 0.262 4.902 4.640 -0.000 0.000 0.245 205 D C -0.976 175.460 176.300 0.226 0.000 1.115 205 D CA 0.301 54.405 54.000 0.172 0.000 0.917 205 D CB 1.443 42.323 40.800 0.134 0.000 1.192 205 D HN 0.162 nan 8.370 nan 0.000 0.428 206 F N 0.623 120.606 119.950 0.055 0.000 2.539 206 F HA 0.551 5.078 4.527 -0.000 0.000 0.328 206 F C -0.056 175.769 175.800 0.042 0.000 1.148 206 F CA -0.337 57.688 58.000 0.043 0.000 0.940 206 F CB 1.473 40.489 39.000 0.027 0.000 1.194 206 F HN 0.280 nan 8.300 nan 0.000 0.438 207 G N 3.205 111.677 108.800 -0.547 0.000 2.798 207 G HA2 0.653 4.612 3.960 -0.000 0.000 0.286 207 G HA3 0.653 4.612 3.960 -0.000 0.000 0.286 207 G C -1.840 172.734 174.900 -0.544 0.000 1.389 207 G CA -0.786 44.081 45.100 -0.388 0.000 0.894 207 G HN 0.825 nan 8.290 nan 0.000 0.488 208 C N -0.574 118.575 119.300 -0.252 0.000 3.108 208 C HA 0.946 5.406 4.460 -0.000 0.000 0.321 208 C C -1.046 173.913 174.990 -0.052 0.000 1.357 208 C CA -0.704 58.151 59.018 -0.272 0.000 1.562 208 C CB 1.522 29.090 27.740 -0.287 0.000 2.003 208 C HN 0.842 nan 8.230 nan 0.000 0.460 209 W N -1.751 119.408 121.300 -0.234 0.000 3.075 209 W HA 0.578 5.238 4.660 -0.000 0.000 0.334 209 W C 0.100 176.317 176.519 -0.503 0.000 1.243 209 W CA -0.624 56.556 57.345 -0.275 0.000 1.170 209 W CB 0.519 29.848 29.460 -0.218 0.000 1.452 209 W HN 1.544 nan 8.180 nan 0.000 0.572 210 A N -0.165 122.448 122.820 -0.345 0.000 2.925 210 A HA 0.051 4.371 4.320 -0.000 0.000 0.265 210 A C 0.224 177.154 177.584 -1.090 0.000 1.419 210 A CA 1.067 52.592 52.037 -0.854 0.000 0.807 210 A CB -1.960 16.516 19.000 -0.873 0.000 1.043 210 A HN 1.885 nan 8.150 nan 0.000 0.600 211 A N 0.333 122.745 122.820 -0.679 0.000 2.923 211 A HA 0.591 4.911 4.320 -0.000 0.000 0.306 211 A C 0.796 178.215 177.584 -0.274 0.000 1.542 211 A CA 0.172 51.938 52.037 -0.453 0.000 1.225 211 A CB -0.342 18.398 19.000 -0.433 0.000 1.147 211 A HN 0.622 nan 8.150 nan 0.000 0.542 212 H N 0.880 119.903 119.070 -0.079 0.000 2.729 212 H HA 0.070 4.626 4.556 -0.000 0.000 0.263 212 H C 1.064 176.369 175.328 -0.039 0.000 0.961 212 H CA 1.210 57.237 56.048 -0.036 0.000 1.217 212 H CB 0.214 29.959 29.762 -0.029 0.000 1.447 212 H HN 0.656 nan 8.280 nan 0.000 0.496 213 T N -1.487 113.085 114.554 0.029 0.000 2.943 213 T HA 0.225 4.575 4.350 -0.000 0.000 0.284 213 T C -1.866 172.814 174.700 -0.034 0.000 1.015 213 T CA -2.111 59.990 62.100 0.001 0.000 1.042 213 T CB 2.636 71.499 68.868 -0.010 0.000 1.055 213 T HN -0.237 nan 8.240 nan 0.000 0.500 214 P HA -0.171 nan 4.420 nan 0.000 0.216 214 P C 1.975 179.242 177.300 -0.055 0.000 1.153 214 P CA 1.707 64.788 63.100 -0.031 0.000 0.858 214 P CB -0.162 31.528 31.700 -0.015 0.000 0.789 215 S N -0.653 115.016 115.700 -0.052 0.000 2.368 215 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 215 S C 2.077 176.616 174.600 -0.102 0.000 1.030 215 S CA 1.187 59.350 58.200 -0.061 0.000 0.999 215 S CB -1.426 61.746 63.200 -0.047 0.000 0.844 215 S HN 0.198 nan 8.310 nan 0.000 0.459 216 Q N 0.716 120.440 119.800 -0.127 0.000 2.079 216 Q HA 0.086 4.426 4.340 -0.000 0.000 0.200 216 Q C 2.300 178.107 176.000 -0.321 0.000 0.974 216 Q CA 1.616 57.299 55.803 -0.200 0.000 0.840 216 Q CB -0.408 28.206 28.738 -0.207 0.000 0.898 216 Q HN 0.619 nan 8.270 nan 0.000 0.430 217 I N 0.039 120.414 120.570 -0.325 0.000 2.252 217 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 217 I C 2.180 178.064 176.117 -0.389 0.000 1.102 217 I CA 1.104 62.100 61.300 -0.508 0.000 1.385 217 I CB -0.311 37.541 38.000 -0.247 0.000 1.064 217 I HN 0.188 nan 8.210 nan 0.000 0.414 218 T N 0.583 115.020 114.554 -0.196 0.000 2.720 218 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 218 T C 1.933 176.559 174.700 -0.123 0.000 1.037 218 T CA 1.560 63.597 62.100 -0.105 0.000 1.144 218 T CB -0.198 68.655 68.868 -0.025 0.000 0.864 218 T HN 0.307 nan 8.240 nan 0.000 0.444 219 K N 1.009 121.320 120.400 -0.149 0.000 2.032 219 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 219 K C 2.520 179.026 176.600 -0.156 0.000 1.048 219 K CA 1.361 57.574 56.287 -0.124 0.000 0.927 219 K CB -0.363 32.064 32.500 -0.122 0.000 0.712 219 K HN 0.272 nan 8.250 nan 0.000 0.441 220 A N 1.379 124.028 122.820 -0.286 0.000 1.908 220 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 220 A C 2.159 179.634 177.584 -0.182 0.000 1.181 220 A CA 1.516 53.378 52.037 -0.292 0.000 0.627 220 A CB -0.644 17.938 19.000 -0.697 0.000 0.818 220 A HN 0.345 nan 8.150 nan 0.000 0.445 221 L N -0.704 120.362 121.223 -0.262 0.000 2.056 221 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 221 L C 2.162 178.875 176.870 -0.261 0.000 1.078 221 L CA 1.388 56.032 54.840 -0.327 0.000 0.749 221 L CB -0.714 40.977 42.059 -0.612 0.000 0.901 221 L HN 0.273 nan 8.230 nan 0.000 0.433 222 D N 0.336 120.685 120.400 -0.086 0.000 2.123 222 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 222 D C 2.344 178.672 176.300 0.047 0.000 0.992 222 D CA 1.270 55.327 54.000 0.095 0.000 0.833 222 D CB -0.175 40.678 40.800 0.087 0.000 0.954 222 D HN 0.259 nan 8.370 nan 0.000 0.455 223 L N -0.382 120.848 121.223 0.012 0.000 2.275 223 L HA 0.024 4.364 4.340 -0.000 0.000 0.215 223 L C 1.382 178.283 176.870 0.052 0.000 1.119 223 L CA 0.683 55.542 54.840 0.031 0.000 0.790 223 L CB -0.383 41.706 42.059 0.050 0.000 0.919 223 L HN 0.155 nan 8.230 nan 0.000 0.443 224 G N 0.875 109.702 108.800 0.045 0.000 2.225 224 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.264 224 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.264 224 G C 0.289 175.250 174.900 0.102 0.000 1.060 224 G CA 0.223 45.360 45.100 0.062 0.000 0.833 224 G HN 0.279 nan 8.290 nan 0.000 0.498 225 V N -2.304 117.687 119.914 0.129 0.000 3.096 225 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 225 V C 1.817 177.992 176.094 0.134 0.000 1.088 225 V CA 0.831 63.241 62.300 0.183 0.000 1.129 225 V CB 1.217 33.133 31.823 0.155 0.000 1.014 225 V HN 0.370 nan 8.190 nan 0.000 0.486 226 K N 1.801 122.271 120.400 0.117 0.000 2.026 226 K HA 0.039 4.359 4.320 -0.000 0.000 0.208 226 K C 0.404 177.033 176.600 0.048 0.000 1.048 226 K CA 1.917 58.250 56.287 0.077 0.000 0.929 226 K CB 0.149 32.690 32.500 0.068 0.000 0.713 226 K HN 0.704 nan 8.250 nan 0.000 0.439 227 V N -0.187 119.753 119.914 0.043 0.000 3.167 227 V HA 0.453 4.573 4.120 -0.000 0.000 0.293 227 V C -2.086 174.049 176.094 0.068 0.000 1.379 227 V CA -0.961 61.334 62.300 -0.009 0.000 1.019 227 V CB 1.733 33.532 31.823 -0.040 0.000 1.115 227 V HN 0.243 nan 8.190 nan 0.000 0.442 228 F N 1.890 121.815 119.950 -0.042 0.000 2.591 228 F HA 0.859 5.386 4.527 -0.000 0.000 0.309 228 F C -0.179 175.610 175.800 -0.019 0.000 1.098 228 F CA -0.336 57.628 58.000 -0.060 0.000 0.937 228 F CB 1.449 40.388 39.000 -0.101 0.000 1.250 228 F HN 0.625 nan 8.300 nan 0.000 0.447 229 T N -0.175 114.460 114.554 0.135 0.000 2.889 229 T HA 0.603 4.953 4.350 -0.000 0.000 0.291 229 T C -0.397 174.420 174.700 0.195 0.000 0.995 229 T CA -0.380 61.786 62.100 0.110 0.000 1.092 229 T CB 1.536 70.466 68.868 0.104 0.000 0.954 229 T HN 1.015 nan 8.240 nan 0.000 0.506 230 T N 0.721 115.420 114.554 0.241 0.000 2.956 230 T HA 0.322 4.672 4.350 -0.000 0.000 0.312 230 T C -0.182 174.723 174.700 0.343 0.000 1.151 230 T CA -0.695 61.611 62.100 0.342 0.000 1.024 230 T CB 1.651 70.746 68.868 0.378 0.000 1.140 230 T HN 0.570 nan 8.240 nan 0.000 0.473 231 D N 2.440 123.070 120.400 0.383 0.000 2.355 231 D HA 0.125 4.765 4.640 -0.000 0.000 0.218 231 D C 0.670 176.981 176.300 0.017 0.000 1.004 231 D CA 0.591 54.633 54.000 0.070 0.000 0.880 231 D CB 0.348 40.956 40.800 -0.320 0.000 0.911 231 D HN 0.394 nan 8.370 nan 0.000 0.528 232 R N 0.775 121.325 120.500 0.083 0.000 2.748 232 R HA 0.162 4.502 4.340 -0.000 0.000 0.283 232 R C -1.808 174.537 176.300 0.075 0.000 1.507 232 R CA -1.109 55.007 56.100 0.026 0.000 1.666 232 R CB 1.469 31.780 30.300 0.019 0.000 1.237 232 R HN 0.011 nan 8.270 nan 0.000 0.633 233 P HA -0.162 nan 4.420 nan 0.000 0.216 233 P C 0.946 178.300 177.300 0.089 0.000 1.150 233 P CA 1.396 64.558 63.100 0.104 0.000 0.837 233 P CB 0.342 32.117 31.700 0.126 0.000 0.786 234 T N 0.807 115.402 114.554 0.067 0.000 2.708 234 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 234 T C 1.843 176.574 174.700 0.051 0.000 1.037 234 T CA 1.182 63.318 62.100 0.059 0.000 1.146 234 T CB -0.907 67.981 68.868 0.033 0.000 0.865 234 T HN 0.019 nan 8.240 nan 0.000 0.435 235 L N 1.464 122.711 121.223 0.039 0.000 2.046 235 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 235 L C 2.572 179.489 176.870 0.078 0.000 1.077 235 L CA 1.914 56.780 54.840 0.044 0.000 0.747 235 L CB -1.022 41.054 42.059 0.029 0.000 0.896 235 L HN 0.217 nan 8.230 nan 0.000 0.432 236 A N -0.249 122.641 122.820 0.118 0.000 1.902 236 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 236 A C 2.276 179.950 177.584 0.149 0.000 1.181 236 A CA 2.041 54.192 52.037 0.191 0.000 0.623 236 A CB -0.878 18.308 19.000 0.310 0.000 0.818 236 A HN 0.523 nan 8.150 nan 0.000 0.443 237 I N -0.265 120.366 120.570 0.102 0.000 2.163 237 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 237 I C 2.984 179.146 176.117 0.075 0.000 1.085 237 I CA 1.168 62.515 61.300 0.077 0.000 1.347 237 I CB -0.356 37.683 38.000 0.065 0.000 1.044 237 I HN 0.372 nan 8.210 nan 0.000 0.408 238 A N 0.806 123.668 122.820 0.069 0.000 1.902 238 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 238 A C 2.293 179.918 177.584 0.068 0.000 1.181 238 A CA 1.338 53.410 52.037 0.059 0.000 0.623 238 A CB -0.825 18.203 19.000 0.047 0.000 0.818 238 A HN 0.374 nan 8.150 nan 0.000 0.443 239 L N -1.169 120.099 121.223 0.076 0.000 2.083 239 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 239 L C 2.802 179.742 176.870 0.116 0.000 1.083 239 L CA 1.686 56.577 54.840 0.086 0.000 0.752 239 L CB -0.410 41.691 42.059 0.070 0.000 0.899 239 L HN 0.464 nan 8.230 nan 0.000 0.433 240 R N -0.382 120.186 120.500 0.114 0.000 2.066 240 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 240 R C 2.247 178.620 176.300 0.123 0.000 1.131 240 R CA 1.890 58.059 56.100 0.114 0.000 0.955 240 R CB -0.242 30.118 30.300 0.101 0.000 0.851 240 R HN 0.212 nan 8.270 nan 0.000 0.432 241 T N 0.805 115.414 114.554 0.093 0.000 2.684 241 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 241 T C 1.560 176.309 174.700 0.081 0.000 1.036 241 T CA 1.810 63.956 62.100 0.077 0.000 1.148 241 T CB -0.242 68.661 68.868 0.058 0.000 0.863 241 T HN 0.468 nan 8.240 nan 0.000 0.436 242 E N 0.059 120.309 120.200 0.083 0.000 2.077 242 E HA -0.250 4.099 4.350 -0.000 0.000 0.193 242 E C 2.177 178.827 176.600 0.083 0.000 0.989 242 E CA 0.998 57.440 56.400 0.069 0.000 0.800 242 E CB -0.182 29.554 29.700 0.059 0.000 0.746 242 E HN 0.578 nan 8.360 nan 0.000 0.452 243 H N 0.945 120.030 119.070 0.026 0.000 2.353 243 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 243 H C 0.778 176.120 175.328 0.024 0.000 1.090 243 H CA 1.197 57.260 56.048 0.024 0.000 1.327 243 H CB 0.157 29.939 29.762 0.032 0.000 1.383 243 H HN 0.045 nan 8.280 nan 0.000 0.508 247 A N 1.686 124.450 122.820 -0.093 0.000 2.466 247 A HA 0.404 4.724 4.320 -0.000 0.000 0.238 247 A C 0.740 178.301 177.584 -0.038 0.000 1.074 247 A CA 0.340 52.330 52.037 -0.078 0.000 0.774 247 A CB 0.396 19.382 19.000 -0.022 0.000 1.015 247 A HN 0.041 nan 8.150 nan 0.000 0.498 248 S N 0.000 115.682 115.700 -0.030 0.000 2.498 248 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 248 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 248 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 248 S HN 0.000 nan 8.310 nan 0.000 0.517