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 2fl1_1_A DATA FIRST_RESID 4 DATA SEQUENCE SAHGLTDDMT MHFRMEGCVD GHKFVIEGNG NGNPFKGKQF INLCVIEGGP DATA SEQUENCE LPFSEDILSA AFXXXNRLFT EYPEGIVDYF KNSCPAGYTW HRSFRFEDGA DATA SEQUENCE VCICSADITV NVRENCIYHE STFYGVNFPA DGPVMKKMTT NWEPSCEKII DATA SEQUENCE PINSQKILKG DVSMYLLLKD GGRYRCQFDT IYKAKTEPKE MPDWHFIQHK DATA SEQUENCE LNREDRSDAK NQKWQLIEHA IASRSALP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.606 174.600 0.010 0.000 1.055 4 S CA 0.000 58.216 58.200 0.026 0.000 1.107 4 S CB 0.000 63.236 63.200 0.059 0.000 0.593 5 A N 3.258 126.104 122.820 0.043 0.000 2.805 5 A HA 0.515 4.835 4.320 -0.001 0.000 0.301 5 A C 0.631 178.279 177.584 0.107 0.000 1.557 5 A CA 0.376 52.420 52.037 0.013 0.000 1.254 5 A CB -0.975 18.082 19.000 0.095 0.000 1.114 5 A HN 1.164 nan 8.150 nan 0.000 0.553 6 H N 0.733 119.837 119.070 0.058 0.000 3.109 6 H HA -0.221 4.334 4.556 -0.001 0.000 0.245 6 H C 1.448 176.801 175.328 0.041 0.000 1.187 6 H CA 1.337 57.407 56.048 0.037 0.000 1.136 6 H CB -1.484 28.292 29.762 0.023 0.000 1.243 6 H HN 1.913 nan 8.280 nan 0.000 0.328 7 G N -0.269 108.611 108.800 0.134 0.000 2.162 7 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.260 7 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.260 7 G C 0.333 175.303 174.900 0.118 0.000 0.976 7 G CA 0.568 45.733 45.100 0.108 0.000 0.655 7 G HN 0.428 nan 8.290 nan 0.000 0.533 8 L N 0.788 122.104 121.223 0.154 0.000 2.360 8 L HA 0.809 5.148 4.340 -0.001 0.000 0.271 8 L C 0.929 177.969 176.870 0.285 0.000 1.057 8 L CA -0.163 54.759 54.840 0.137 0.000 0.803 8 L CB 1.859 43.914 42.059 -0.007 0.000 1.207 8 L HN 0.402 nan 8.230 nan 0.000 0.445 9 T N -3.731 110.992 114.554 0.281 0.000 2.838 9 T HA 0.259 4.608 4.350 -0.001 0.000 0.292 9 T C -0.006 174.956 174.700 0.436 0.000 1.113 9 T CA -0.598 61.719 62.100 0.361 0.000 1.008 9 T CB 1.703 70.684 68.868 0.188 0.000 1.259 9 T HN 0.651 nan 8.240 nan 0.000 0.520 10 D N -0.832 119.798 120.400 0.384 0.000 2.328 10 D HA 0.154 4.793 4.640 -0.001 0.000 0.226 10 D C -0.075 176.370 176.300 0.241 0.000 1.066 10 D CA 0.057 54.285 54.000 0.379 0.000 0.861 10 D CB -0.013 40.962 40.800 0.292 0.000 0.912 10 D HN 0.538 nan 8.370 nan 0.000 0.521 11 D N 0.128 120.644 120.400 0.193 0.000 2.472 11 D HA 0.219 4.858 4.640 -0.001 0.000 0.248 11 D C -0.791 175.592 176.300 0.139 0.000 1.271 11 D CA -0.334 53.756 54.000 0.150 0.000 0.888 11 D CB 0.307 41.167 40.800 0.100 0.000 1.337 11 D HN 0.013 nan 8.370 nan 0.000 0.526 12 M N 0.188 119.893 119.600 0.175 0.000 2.811 12 M HA 0.526 5.005 4.480 -0.001 0.000 0.303 12 M C 0.606 176.993 176.300 0.146 0.000 1.227 12 M CA -0.820 54.572 55.300 0.154 0.000 0.874 12 M CB 2.029 34.730 32.600 0.170 0.000 1.681 12 M HN 0.228 nan 8.290 nan 0.000 0.500 13 T N -0.970 113.643 114.554 0.099 0.000 2.940 13 T HA 0.870 5.219 4.350 -0.001 0.000 0.288 13 T C -0.695 174.013 174.700 0.014 0.000 1.045 13 T CA -0.902 61.231 62.100 0.056 0.000 1.018 13 T CB 1.670 70.549 68.868 0.017 0.000 1.151 13 T HN 0.540 nan 8.240 nan 0.000 0.529 14 M N 1.215 120.770 119.600 -0.076 0.000 2.593 14 M HA 0.456 4.935 4.480 -0.001 0.000 0.290 14 M C -0.935 175.086 176.300 -0.465 0.000 1.244 14 M CA -0.673 54.448 55.300 -0.299 0.000 0.857 14 M CB 2.413 34.770 32.600 -0.406 0.000 1.738 14 M HN 0.863 nan 8.290 nan 0.000 0.461 15 H N 1.443 120.045 119.070 -0.780 0.000 2.658 15 H HA 0.578 5.134 4.556 -0.001 0.000 0.337 15 H C -2.056 172.936 175.328 -0.560 0.000 1.009 15 H CA -0.471 55.212 56.048 -0.607 0.000 1.231 15 H CB 0.867 30.193 29.762 -0.726 0.000 1.508 15 H HN 0.565 nan 8.280 nan 0.000 0.517 16 F N 3.767 123.461 119.950 -0.426 0.000 2.495 16 F HA 0.504 5.030 4.527 -0.001 0.000 0.327 16 F C 0.405 176.138 175.800 -0.111 0.000 1.103 16 F CA -0.773 57.171 58.000 -0.093 0.000 0.949 16 F CB 1.705 40.706 39.000 0.002 0.000 1.142 16 F HN 0.374 nan 8.300 nan 0.000 0.457 17 R N 4.354 125.064 120.500 0.349 0.000 2.512 17 R HA 0.516 4.855 4.340 -0.001 0.000 0.291 17 R C -1.782 174.694 176.300 0.293 0.000 1.097 17 R CA -0.496 55.766 56.100 0.270 0.000 0.940 17 R CB 1.613 32.063 30.300 0.250 0.000 1.198 17 R HN 0.916 nan 8.270 nan 0.000 0.429 18 M N 3.341 123.115 119.600 0.289 0.000 2.456 18 M HA 0.457 4.936 4.480 -0.001 0.000 0.324 18 M C -1.402 174.970 176.300 0.121 0.000 1.124 18 M CA -0.367 55.064 55.300 0.218 0.000 0.959 18 M CB 2.144 34.932 32.600 0.314 0.000 1.692 18 M HN 0.599 nan 8.290 nan 0.000 0.444 19 E N 2.224 122.409 120.200 -0.025 0.000 2.248 19 E HA 0.761 5.110 4.350 -0.001 0.000 0.267 19 E C -0.864 175.474 176.600 -0.437 0.000 0.877 19 E CA -0.753 55.541 56.400 -0.176 0.000 0.759 19 E CB 2.516 32.167 29.700 -0.082 0.000 1.182 19 E HN 0.926 nan 8.360 nan 0.000 0.418 20 G N 0.396 108.675 108.800 -0.868 0.000 2.606 20 G HA2 0.531 4.490 3.960 -0.001 0.000 0.300 20 G HA3 0.531 4.490 3.960 -0.001 0.000 0.300 20 G C -1.727 172.684 174.900 -0.815 0.000 1.360 20 G CA -0.458 44.030 45.100 -1.020 0.000 0.783 20 G HN 0.601 nan 8.290 nan 0.000 0.484 21 C N 0.023 119.228 119.300 -0.158 0.000 2.871 21 C HA 0.657 5.116 4.460 -0.001 0.000 0.378 21 C C -1.267 173.998 174.990 0.457 0.000 1.052 21 C CA -0.338 58.844 59.018 0.273 0.000 1.250 21 C CB 0.448 28.360 27.740 0.287 0.000 1.689 21 C HN 0.768 nan 8.230 nan 0.000 0.506 22 V N 6.503 126.745 119.914 0.546 0.000 2.376 22 V HA 0.476 4.595 4.120 -0.001 0.000 0.287 22 V C -0.106 176.209 176.094 0.368 0.000 1.015 22 V CA -0.004 62.520 62.300 0.374 0.000 0.834 22 V CB 1.491 33.326 31.823 0.020 0.000 1.001 22 V HN 0.993 nan 8.190 nan 0.000 0.428 23 D N 4.516 125.088 120.400 0.288 0.000 2.751 23 D HA -0.207 4.433 4.640 -0.001 0.000 0.233 23 D C 1.325 177.765 176.300 0.234 0.000 1.149 23 D CA 1.768 55.910 54.000 0.236 0.000 0.682 23 D CB -0.957 39.988 40.800 0.243 0.000 1.068 23 D HN 1.363 nan 8.370 nan 0.000 0.429 24 G N -0.234 108.705 108.800 0.233 0.000 2.268 24 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.240 24 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.240 24 G C 0.155 175.198 174.900 0.238 0.000 1.010 24 G CA 0.454 45.673 45.100 0.198 0.000 0.618 24 G HN 0.709 nan 8.290 nan 0.000 0.516 25 H N 2.398 121.620 119.070 0.253 0.000 2.934 25 H HA 0.585 5.140 4.556 -0.001 0.000 0.273 25 H C 0.852 176.413 175.328 0.388 0.000 1.121 25 H CA -0.116 56.107 56.048 0.290 0.000 1.451 25 H CB 0.210 30.163 29.762 0.318 0.000 1.469 25 H HN 0.315 nan 8.280 nan 0.000 0.476 26 K N 4.365 124.766 120.400 0.001 0.000 2.138 26 K HA 0.288 4.607 4.320 -0.001 0.000 0.251 26 K C -0.846 175.843 176.600 0.149 0.000 1.015 26 K CA -0.228 56.083 56.287 0.039 0.000 0.917 26 K CB 0.821 33.302 32.500 -0.032 0.000 1.021 26 K HN 0.547 nan 8.250 nan 0.000 0.485 27 F N -2.916 117.096 119.950 0.104 0.000 2.744 27 F HA 0.512 5.038 4.527 -0.001 0.000 0.311 27 F C -1.748 174.127 175.800 0.125 0.000 1.144 27 F CA -1.294 56.785 58.000 0.131 0.000 0.938 27 F CB 0.760 39.913 39.000 0.254 0.000 1.292 27 F HN 0.130 nan 8.300 nan 0.000 0.444 28 V N 2.799 122.899 119.914 0.309 0.000 2.841 28 V HA 0.659 4.778 4.120 -0.001 0.000 0.310 28 V C -0.669 175.597 176.094 0.286 0.000 1.090 28 V CA -0.746 61.677 62.300 0.204 0.000 0.930 28 V CB 2.130 34.018 31.823 0.108 0.000 1.014 28 V HN 0.790 nan 8.190 nan 0.000 0.425 29 I N 2.927 123.659 120.570 0.271 0.000 2.582 29 I HA 0.579 4.748 4.170 -0.001 0.000 0.292 29 I C -0.507 175.689 176.117 0.131 0.000 1.066 29 I CA -0.474 60.940 61.300 0.190 0.000 1.053 29 I CB 2.465 40.616 38.000 0.252 0.000 1.241 29 I HN 0.597 nan 8.210 nan 0.000 0.421 30 E N 2.891 123.103 120.200 0.020 0.000 2.369 30 E HA 0.824 5.173 4.350 -0.001 0.000 0.270 30 E C -0.607 175.931 176.600 -0.104 0.000 0.909 30 E CA -0.901 55.494 56.400 -0.009 0.000 0.775 30 E CB 3.215 32.916 29.700 0.001 0.000 1.270 30 E HN 0.818 nan 8.360 nan 0.000 0.445 31 G N 0.845 109.583 108.800 -0.103 0.000 2.342 31 G HA2 0.395 4.354 3.960 -0.001 0.000 0.297 31 G HA3 0.395 4.354 3.960 -0.001 0.000 0.297 31 G C -1.656 173.249 174.900 0.010 0.000 1.313 31 G CA -0.642 44.403 45.100 -0.092 0.000 0.830 31 G HN 0.595 nan 8.290 nan 0.000 0.506 32 N N -2.031 116.723 118.700 0.090 0.000 3.344 32 N HA 0.886 5.625 4.740 -0.001 0.000 0.296 32 N C 0.031 175.653 175.510 0.187 0.000 1.571 32 N CA -0.032 53.072 53.050 0.090 0.000 0.844 32 N CB 1.315 39.798 38.487 -0.006 0.000 1.718 32 N HN 1.825 nan 8.380 nan 0.000 0.589 33 G N -1.334 107.537 108.800 0.118 0.000 2.321 33 G HA2 0.415 4.374 3.960 -0.001 0.000 0.296 33 G HA3 0.415 4.374 3.960 -0.001 0.000 0.296 33 G C -2.296 172.661 174.900 0.094 0.000 1.287 33 G CA -0.650 44.533 45.100 0.138 0.000 0.846 33 G HN 1.121 nan 8.290 nan 0.000 0.508 34 N N -0.881 117.889 118.700 0.115 0.000 2.494 34 N HA 0.762 5.501 4.740 -0.001 0.000 0.270 34 N C -0.353 175.261 175.510 0.173 0.000 1.285 34 N CA -0.095 53.024 53.050 0.114 0.000 0.812 34 N CB 1.990 40.502 38.487 0.041 0.000 1.557 34 N HN 1.810 nan 8.380 nan 0.000 0.487 35 G N -0.236 108.708 108.800 0.239 0.000 2.523 35 G HA2 0.246 4.205 3.960 -0.001 0.000 0.291 35 G HA3 0.246 4.205 3.960 -0.001 0.000 0.291 35 G C -2.076 173.118 174.900 0.489 0.000 1.450 35 G CA -0.649 44.643 45.100 0.320 0.000 0.790 35 G HN 0.643 nan 8.290 nan 0.000 0.496 36 N N 0.725 119.716 118.700 0.484 0.000 2.626 36 N HA 0.452 5.191 4.740 -0.001 0.000 0.242 36 N C -1.806 173.906 175.510 0.336 0.000 1.005 36 N CA -2.209 51.061 53.050 0.367 0.000 0.905 36 N CB 2.529 41.187 38.487 0.285 0.000 1.128 36 N HN 0.003 nan 8.380 nan 0.000 0.512 37 P HA -0.042 nan 4.420 nan 0.000 0.216 37 P C 0.924 178.083 177.300 -0.235 0.000 1.150 37 P CA 1.181 64.057 63.100 -0.373 0.000 0.837 37 P CB 0.010 31.233 31.700 -0.795 0.000 0.786 38 F N -0.136 119.862 119.950 0.080 0.000 2.333 38 F HA -0.092 4.435 4.527 -0.001 0.000 0.300 38 F C 1.709 177.581 175.800 0.119 0.000 1.083 38 F CA 1.204 59.258 58.000 0.091 0.000 1.395 38 F CB -0.627 38.419 39.000 0.076 0.000 1.056 38 F HN -0.112 nan 8.300 nan 0.000 0.529 39 K N -0.263 120.298 120.400 0.269 0.000 2.455 39 K HA 0.250 4.569 4.320 -0.001 0.000 0.206 39 K C 0.988 177.744 176.600 0.260 0.000 1.027 39 K CA 0.285 56.718 56.287 0.243 0.000 1.113 39 K CB 0.644 33.269 32.500 0.209 0.000 0.850 39 K HN 0.147 nan 8.250 nan 0.000 0.503 40 G N 3.027 111.973 108.800 0.244 0.000 2.395 40 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.300 40 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.300 40 G C -0.299 174.785 174.900 0.307 0.000 0.998 40 G CA 0.814 46.084 45.100 0.284 0.000 1.046 40 G HN 0.301 nan 8.290 nan 0.000 0.513 41 K N -0.001 120.545 120.400 0.244 0.000 2.443 41 K HA 0.602 4.921 4.320 -0.001 0.000 0.252 41 K C -0.083 176.482 176.600 -0.058 0.000 0.933 41 K CA -0.832 55.446 56.287 -0.016 0.000 0.792 41 K CB 1.056 33.479 32.500 -0.129 0.000 1.185 41 K HN 0.560 nan 8.250 nan 0.000 0.425 42 Q N 2.648 122.228 119.800 -0.367 0.000 2.391 42 Q HA 0.423 4.762 4.340 -0.001 0.000 0.279 42 Q C -1.603 174.067 176.000 -0.551 0.000 1.028 42 Q CA -0.913 54.603 55.803 -0.479 0.000 0.836 42 Q CB 1.236 29.315 28.738 -1.098 0.000 1.414 42 Q HN 0.309 nan 8.270 nan 0.000 0.397 43 F N 1.802 121.635 119.950 -0.194 0.000 2.449 43 F HA 0.592 5.118 4.527 -0.001 0.000 0.342 43 F C -0.403 175.329 175.800 -0.114 0.000 1.127 43 F CA -0.832 57.095 58.000 -0.121 0.000 0.975 43 F CB 1.461 40.414 39.000 -0.078 0.000 1.146 43 F HN 0.423 nan 8.300 nan 0.000 0.444 44 I N 3.937 124.478 120.570 -0.048 0.000 2.433 44 I HA 0.364 4.534 4.170 -0.001 0.000 0.292 44 I C -0.778 175.198 176.117 -0.234 0.000 1.001 44 I CA -0.760 60.432 61.300 -0.180 0.000 1.119 44 I CB 1.593 39.318 38.000 -0.458 0.000 1.289 44 I HN 0.467 nan 8.210 nan 0.000 0.438 45 N N 8.022 126.586 118.700 -0.227 0.000 2.479 45 N HA 0.554 5.294 4.740 -0.001 0.000 0.261 45 N C -1.056 174.195 175.510 -0.431 0.000 0.979 45 N CA -0.408 52.478 53.050 -0.274 0.000 0.930 45 N CB 2.289 40.695 38.487 -0.135 0.000 1.172 45 N HN 0.408 nan 8.380 nan 0.000 0.499 46 L N 0.576 121.367 121.223 -0.720 0.000 2.330 46 L HA 0.680 5.019 4.340 -0.001 0.000 0.271 46 L C -0.169 176.246 176.870 -0.758 0.000 1.013 46 L CA -0.940 53.362 54.840 -0.898 0.000 0.816 46 L CB 2.191 43.332 42.059 -1.530 0.000 1.287 46 L HN 0.439 nan 8.230 nan 0.000 0.435 47 C N 1.746 120.729 119.300 -0.528 0.000 2.701 47 C HA 0.573 5.033 4.460 -0.001 0.000 0.336 47 C C -0.411 174.469 174.990 -0.183 0.000 1.123 47 C CA -0.478 58.358 59.018 -0.305 0.000 1.326 47 C CB 1.432 29.071 27.740 -0.168 0.000 1.833 47 C HN 0.530 nan 8.230 nan 0.000 0.473 48 V N 8.152 128.019 119.914 -0.077 0.000 2.387 48 V HA 0.165 4.284 4.120 -0.001 0.000 0.260 48 V C 1.177 177.300 176.094 0.048 0.000 1.054 48 V CA 0.377 62.700 62.300 0.037 0.000 0.967 48 V CB 0.638 32.518 31.823 0.096 0.000 1.036 48 V HN 0.825 nan 8.190 nan 0.000 0.481 49 I N 0.660 121.270 120.570 0.066 0.000 3.783 49 I HA 0.439 4.608 4.170 -0.001 0.000 0.310 49 I C 0.464 176.628 176.117 0.079 0.000 1.274 49 I CA 0.487 61.823 61.300 0.060 0.000 1.294 49 I CB 0.330 38.361 38.000 0.051 0.000 1.051 49 I HN 0.509 nan 8.210 nan 0.000 0.435 50 E N 0.834 121.104 120.200 0.118 0.000 2.311 50 E HA 0.455 4.805 4.350 -0.001 0.000 0.281 50 E C -0.052 176.656 176.600 0.180 0.000 0.905 50 E CA -0.115 56.357 56.400 0.119 0.000 0.778 50 E CB 1.973 31.732 29.700 0.097 0.000 1.240 50 E HN 0.278 nan 8.360 nan 0.000 0.410 51 G N 2.200 111.086 108.800 0.143 0.000 2.175 51 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.244 51 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.244 51 G C 0.501 175.574 174.900 0.288 0.000 0.982 51 G CA -0.284 44.940 45.100 0.206 0.000 0.641 51 G HN 0.729 nan 8.290 nan 0.000 0.527 52 G N 0.809 109.699 108.800 0.150 0.000 2.483 52 G HA2 0.593 4.552 3.960 -0.001 0.000 0.248 52 G HA3 0.593 4.552 3.960 -0.001 0.000 0.248 52 G C -1.210 173.720 174.900 0.050 0.000 1.248 52 G CA -0.109 45.034 45.100 0.071 0.000 0.838 52 G HN 0.373 nan 8.290 nan 0.000 0.566 53 P HA 0.283 nan 4.420 nan 0.000 0.285 53 P C -0.027 177.148 177.300 -0.208 0.000 1.259 53 P CA -0.550 62.498 63.100 -0.087 0.000 0.794 53 P CB 1.425 33.068 31.700 -0.095 0.000 0.940 54 L N 5.207 126.221 121.223 -0.348 0.000 2.540 54 L HA 0.030 4.369 4.340 -0.001 0.000 0.276 54 L C -0.678 175.738 176.870 -0.758 0.000 1.212 54 L CA -1.057 53.337 54.840 -0.742 0.000 0.893 54 L CB 0.029 41.424 42.059 -1.106 0.000 1.138 54 L HN 0.335 nan 8.230 nan 0.000 0.491 55 P HA -0.072 nan 4.420 nan 0.000 0.236 55 P C -0.196 176.869 177.300 -0.391 0.000 1.177 55 P CA 0.679 63.481 63.100 -0.496 0.000 0.773 55 P CB 0.082 31.535 31.700 -0.413 0.000 0.878 56 F N -1.197 118.539 119.950 -0.357 0.000 2.507 56 F HA 0.685 5.212 4.527 -0.001 0.000 0.327 56 F C 0.458 176.006 175.800 -0.420 0.000 1.068 56 F CA -2.289 55.470 58.000 -0.402 0.000 0.965 56 F CB 0.170 38.887 39.000 -0.472 0.000 1.192 56 F HN -0.347 nan 8.300 nan 0.000 0.476 57 S N 1.053 116.649 115.700 -0.174 0.000 2.558 57 S HA -0.022 4.447 4.470 -0.001 0.000 0.293 57 S C 1.213 175.699 174.600 -0.190 0.000 1.292 57 S CA 0.151 58.204 58.200 -0.245 0.000 1.063 57 S CB 0.071 63.121 63.200 -0.251 0.000 0.831 57 S HN 0.877 nan 8.310 nan 0.000 0.499 58 E N 2.817 122.761 120.200 -0.426 0.000 2.418 58 E HA -0.142 4.207 4.350 -0.001 0.000 0.197 58 E C 0.528 176.937 176.600 -0.318 0.000 1.026 58 E CA 0.677 56.738 56.400 -0.564 0.000 0.862 58 E CB -0.142 28.695 29.700 -1.437 0.000 0.799 58 E HN 0.663 nan 8.360 nan 0.000 0.518 59 D N 2.022 122.291 120.400 -0.219 0.000 2.178 59 D HA -0.137 4.502 4.640 -0.001 0.000 0.201 59 D C 2.211 178.708 176.300 0.328 0.000 0.980 59 D CA 1.283 55.272 54.000 -0.018 0.000 0.842 59 D CB -0.147 40.533 40.800 -0.199 0.000 0.948 59 D HN 0.529 nan 8.370 nan 0.000 0.472 60 I N -1.850 118.853 120.570 0.221 0.000 2.756 60 I HA -0.129 4.040 4.170 -0.001 0.000 0.262 60 I C 1.843 178.128 176.117 0.280 0.000 1.225 60 I CA 0.880 62.449 61.300 0.448 0.000 1.472 60 I CB -0.282 37.838 38.000 0.200 0.000 1.094 60 I HN -0.103 nan 8.210 nan 0.000 0.454 61 L N 0.309 121.562 121.223 0.051 0.000 2.416 61 L HA 0.065 4.405 4.340 -0.001 0.000 0.216 61 L C 2.618 179.715 176.870 0.378 0.000 1.098 61 L CA 0.264 55.052 54.840 -0.086 0.000 0.840 61 L CB -0.451 41.618 42.059 0.017 0.000 0.981 61 L HN 0.137 nan 8.230 nan 0.000 0.462 62 S N 1.195 117.199 115.700 0.506 0.000 2.381 62 S HA -0.294 4.175 4.470 -0.001 0.000 0.230 62 S C 1.943 176.797 174.600 0.423 0.000 1.052 62 S CA 1.781 60.303 58.200 0.536 0.000 1.068 62 S CB -0.360 63.166 63.200 0.544 0.000 0.918 62 S HN 0.533 nan 8.310 nan 0.000 0.448 63 A N 0.109 123.119 122.820 0.317 0.000 2.261 63 A HA 0.556 4.875 4.320 -0.001 0.000 0.208 63 A C 1.814 179.519 177.584 0.201 0.000 1.223 63 A CA 0.820 52.958 52.037 0.167 0.000 0.833 63 A CB -0.482 18.562 19.000 0.075 0.000 0.830 63 A HN 0.476 nan 8.150 nan 0.000 0.483 64 A N -0.997 122.002 122.820 0.299 0.000 2.147 64 A HA 0.524 4.843 4.320 -0.001 0.000 0.211 64 A C 0.555 178.257 177.584 0.196 0.000 1.160 64 A CA 0.008 52.259 52.037 0.357 0.000 0.781 64 A CB -0.118 19.000 19.000 0.198 0.000 0.842 64 A HN 0.365 nan 8.150 nan 0.000 0.475 70 R N 1.689 122.208 120.500 0.031 0.000 2.357 70 R HA 0.137 4.476 4.340 -0.001 0.000 0.202 70 R C 1.392 177.447 176.300 -0.408 0.000 1.047 70 R CA 0.125 55.891 56.100 -0.558 0.000 1.034 70 R CB -0.049 29.068 30.300 -1.971 0.000 0.875 70 R HN 0.580 nan 8.270 nan 0.000 0.473 71 L N -0.540 120.601 121.223 -0.137 0.000 2.131 71 L HA -0.086 4.254 4.340 -0.001 0.000 0.210 71 L C 0.612 177.275 176.870 -0.345 0.000 1.092 71 L CA 1.008 55.705 54.840 -0.237 0.000 0.759 71 L CB -0.277 41.600 42.059 -0.303 0.000 0.903 71 L HN 0.016 nan 8.230 nan 0.000 0.435 72 F N 0.336 120.286 119.950 -0.000 0.000 2.640 72 F HA 0.142 4.669 4.527 -0.001 0.000 0.354 72 F C 0.238 176.039 175.800 0.001 0.000 1.213 72 F CA 0.053 58.062 58.000 0.016 0.000 1.314 72 F CB -0.173 38.861 39.000 0.056 0.000 1.679 72 F HN -0.193 nan 8.300 nan 0.000 0.622 73 T N 0.122 114.729 114.554 0.089 0.000 2.937 73 T HA 0.120 4.469 4.350 -0.001 0.000 0.297 73 T C -0.622 174.142 174.700 0.107 0.000 0.991 73 T CA -0.806 61.324 62.100 0.050 0.000 0.990 73 T CB 1.624 70.509 68.868 0.028 0.000 0.991 73 T HN 0.313 nan 8.240 nan 0.000 0.440 74 E N 3.069 123.300 120.200 0.053 0.000 2.129 74 E HA 0.217 4.567 4.350 -0.001 0.000 0.283 74 E C -1.135 175.476 176.600 0.018 0.000 1.080 74 E CA -0.330 56.128 56.400 0.096 0.000 0.867 74 E CB 0.422 30.185 29.700 0.105 0.000 1.056 74 E HN 0.519 nan 8.360 nan 0.000 0.404 75 Y N 5.132 125.448 120.300 0.027 0.000 2.361 75 Y HA 0.325 4.875 4.550 -0.001 0.000 0.332 75 Y C -1.683 174.219 175.900 0.002 0.000 1.101 75 Y CA -1.945 56.152 58.100 -0.005 0.000 1.137 75 Y CB 1.257 39.705 38.460 -0.020 0.000 1.207 75 Y HN 0.521 nan 8.280 nan 0.000 0.463 76 P HA 0.189 nan 4.420 nan 0.000 0.286 76 P C -0.329 177.013 177.300 0.069 0.000 1.261 76 P CA -0.396 62.741 63.100 0.061 0.000 0.821 76 P CB 1.462 33.164 31.700 0.005 0.000 1.013 77 E N 1.240 121.469 120.200 0.048 0.000 2.331 77 E HA -0.119 4.230 4.350 -0.001 0.000 0.199 77 E C 1.832 178.434 176.600 0.004 0.000 1.008 77 E CA 1.197 57.615 56.400 0.030 0.000 0.843 77 E CB -0.417 29.296 29.700 0.022 0.000 0.761 77 E HN 0.706 nan 8.360 nan 0.000 0.507 78 G N 0.199 108.994 108.800 -0.008 0.000 2.813 78 G HA2 0.053 4.012 3.960 -0.001 0.000 0.209 78 G HA3 0.053 4.012 3.960 -0.001 0.000 0.209 78 G C 0.559 175.422 174.900 -0.062 0.000 1.150 78 G CA -0.054 45.025 45.100 -0.035 0.000 0.785 78 G HN 0.039 nan 8.290 nan 0.000 0.535 79 I N 0.856 121.398 120.570 -0.047 0.000 2.466 79 I HA 0.227 4.397 4.170 -0.001 0.000 0.289 79 I C -0.339 175.732 176.117 -0.077 0.000 1.026 79 I CA -1.065 60.179 61.300 -0.092 0.000 1.078 79 I CB 2.710 40.630 38.000 -0.135 0.000 1.249 79 I HN -0.334 nan 8.210 nan 0.000 0.429 80 V N 4.568 124.403 119.914 -0.132 0.000 2.599 80 V HA -0.073 4.046 4.120 -0.001 0.000 0.300 80 V C 0.354 176.239 176.094 -0.349 0.000 1.034 80 V CA 0.452 62.654 62.300 -0.163 0.000 1.115 80 V CB 0.619 32.377 31.823 -0.108 0.000 0.934 80 V HN 0.666 nan 8.190 nan 0.000 0.485 81 D N 3.969 124.103 120.400 -0.444 0.000 2.494 81 D HA 0.057 4.696 4.640 -0.001 0.000 0.217 81 D C 0.636 176.638 176.300 -0.496 0.000 1.153 81 D CA -0.292 53.215 54.000 -0.821 0.000 0.954 81 D CB 0.290 40.717 40.800 -0.621 0.000 1.034 81 D HN 0.595 nan 8.370 nan 0.000 0.518 82 Y N 3.520 123.437 120.300 -0.637 0.000 2.207 82 Y HA -0.249 4.300 4.550 -0.001 0.000 0.287 82 Y C 1.127 176.636 175.900 -0.651 0.000 1.156 82 Y CA 1.750 59.485 58.100 -0.609 0.000 1.182 82 Y CB -0.114 37.911 38.460 -0.725 0.000 0.979 82 Y HN 0.311 nan 8.280 nan 0.000 0.521 83 F N 0.209 119.976 119.950 -0.305 0.000 2.098 83 F HA -0.102 4.425 4.527 -0.001 0.000 0.294 83 F C 2.311 177.877 175.800 -0.390 0.000 1.107 83 F CA 1.536 59.292 58.000 -0.408 0.000 1.234 83 F CB -0.547 38.203 39.000 -0.417 0.000 1.002 83 F HN -0.210 nan 8.300 nan 0.000 0.472 84 K N 0.102 120.376 120.400 -0.211 0.000 2.211 84 K HA -0.111 4.209 4.320 -0.001 0.000 0.203 84 K C 1.522 177.742 176.600 -0.632 0.000 1.050 84 K CA 0.977 57.074 56.287 -0.316 0.000 0.945 84 K CB -0.310 32.049 32.500 -0.236 0.000 0.732 84 K HN 0.170 nan 8.250 nan 0.000 0.451 85 N N 0.688 119.046 118.700 -0.570 0.000 2.309 85 N HA -0.104 4.636 4.740 -0.001 0.000 0.182 85 N C 1.627 176.831 175.510 -0.509 0.000 1.018 85 N CA 1.301 53.977 53.050 -0.624 0.000 0.876 85 N CB -0.059 38.216 38.487 -0.354 0.000 0.972 85 N HN 0.186 nan 8.380 nan 0.000 0.434 86 S N -1.199 114.243 115.700 -0.431 0.000 2.562 86 S HA 0.103 4.573 4.470 -0.001 0.000 0.221 86 S C 0.981 175.499 174.600 -0.135 0.000 0.975 86 S CA -0.436 57.601 58.200 -0.271 0.000 0.918 86 S CB -0.395 62.649 63.200 -0.261 0.000 0.772 86 S HN 0.103 nan 8.310 nan 0.000 0.531 87 C N 3.582 122.772 119.300 -0.183 0.000 2.520 87 C HA 0.438 4.897 4.460 -0.001 0.000 0.376 87 C C -0.401 174.622 174.990 0.055 0.000 1.268 87 C CA -1.345 57.648 59.018 -0.042 0.000 2.414 87 C CB 1.128 28.842 27.740 -0.043 0.000 2.521 87 C HN 0.388 nan 8.230 nan 0.000 0.618 88 P HA 0.006 nan 4.420 nan 0.000 0.236 88 P C 1.100 178.436 177.300 0.060 0.000 1.177 88 P CA 1.216 64.358 63.100 0.071 0.000 0.773 88 P CB 0.044 31.789 31.700 0.075 0.000 0.878 89 A N 0.635 123.483 122.820 0.047 0.000 1.884 89 A HA 0.168 4.487 4.320 -0.001 0.000 0.219 89 A C 1.416 179.039 177.584 0.064 0.000 1.197 89 A CA 2.144 54.205 52.037 0.041 0.000 0.637 89 A CB -1.514 17.502 19.000 0.027 0.000 0.827 89 A HN 0.458 nan 8.150 nan 0.000 0.450 90 G N -2.782 106.070 108.800 0.087 0.000 2.447 90 G HA2 0.271 4.230 3.960 -0.001 0.000 0.220 90 G HA3 0.271 4.230 3.960 -0.001 0.000 0.220 90 G C -0.395 174.660 174.900 0.257 0.000 1.261 90 G CA 0.067 45.271 45.100 0.173 0.000 1.000 90 G HN 2.006 nan 8.290 nan 0.000 0.515 91 Y N -1.861 118.512 120.300 0.122 0.000 2.670 91 Y HA 0.848 5.397 4.550 -0.001 0.000 0.334 91 Y C 0.005 176.023 175.900 0.197 0.000 1.185 91 Y CA -0.213 57.990 58.100 0.171 0.000 1.053 91 Y CB 1.410 40.032 38.460 0.270 0.000 1.298 91 Y HN 1.530 nan 8.280 nan 0.000 0.459 92 T N -0.382 114.218 114.554 0.077 0.000 2.916 92 T HA 0.755 5.104 4.350 -0.001 0.000 0.292 92 T C -1.304 173.453 174.700 0.094 0.000 1.055 92 T CA -0.562 61.449 62.100 -0.148 0.000 1.009 92 T CB 2.014 70.820 68.868 -0.102 0.000 1.118 92 T HN 1.255 nan 8.240 nan 0.000 0.497 93 W N 0.544 121.665 121.300 -0.299 0.000 3.118 93 W HA 0.603 5.262 4.660 -0.002 0.000 0.328 93 W C -1.777 174.343 176.519 -0.666 0.000 1.239 93 W CA -0.902 56.302 57.345 -0.236 0.000 1.176 93 W CB 0.822 30.338 29.460 0.094 0.000 1.433 93 W HN 0.723 nan 8.180 nan 0.000 0.562 94 H N 1.827 121.041 119.070 0.240 0.000 2.771 94 H HA 0.546 5.101 4.556 -0.001 0.000 0.361 94 H C -0.965 174.447 175.328 0.140 0.000 1.108 94 H CA -0.676 55.425 56.048 0.089 0.000 1.201 94 H CB 3.358 33.117 29.762 -0.005 0.000 1.681 94 H HN 0.479 nan 8.280 nan 0.000 0.534 95 R N 1.393 122.034 120.500 0.235 0.000 2.707 95 R HA 0.467 4.806 4.340 -0.001 0.000 0.272 95 R C -1.268 175.037 176.300 0.008 0.000 1.011 95 R CA -0.603 55.517 56.100 0.034 0.000 0.893 95 R CB 1.859 32.103 30.300 -0.094 0.000 1.233 95 R HN 0.729 nan 8.270 nan 0.000 0.464 96 S N 2.233 117.858 115.700 -0.124 0.000 2.500 96 S HA 0.653 5.123 4.470 -0.001 0.000 0.301 96 S C -1.019 173.494 174.600 -0.145 0.000 1.092 96 S CA -0.725 57.467 58.200 -0.013 0.000 1.030 96 S CB 1.119 64.307 63.200 -0.020 0.000 1.031 96 S HN 0.332 nan 8.310 nan 0.000 0.483 97 F N 1.441 121.269 119.950 -0.205 0.000 2.427 97 F HA 0.514 5.040 4.527 -0.001 0.000 0.348 97 F C 0.766 176.419 175.800 -0.246 0.000 1.125 97 F CA -0.956 56.888 58.000 -0.261 0.000 0.989 97 F CB 1.625 40.465 39.000 -0.267 0.000 1.165 97 F HN 0.476 nan 8.300 nan 0.000 0.442 98 R N 3.989 124.423 120.500 -0.110 0.000 2.272 98 R HA 0.410 4.749 4.340 -0.001 0.000 0.323 98 R C -1.167 175.039 176.300 -0.158 0.000 1.002 98 R CA -0.557 55.496 56.100 -0.077 0.000 0.900 98 R CB 0.885 31.157 30.300 -0.048 0.000 1.151 98 R HN 0.408 nan 8.270 nan 0.000 0.507 99 F N 1.500 121.452 119.950 0.005 0.000 2.406 99 F HA 0.023 4.549 4.527 -0.001 0.000 0.327 99 F C 2.038 177.791 175.800 -0.080 0.000 1.153 99 F CA -0.307 57.627 58.000 -0.110 0.000 1.218 99 F CB 0.850 39.779 39.000 -0.119 0.000 1.215 99 F HN 0.517 nan 8.300 nan 0.000 0.570 100 E N -0.264 119.985 120.200 0.082 0.000 2.338 100 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 100 E C 0.374 177.083 176.600 0.182 0.000 1.007 100 E CA 1.330 57.798 56.400 0.113 0.000 0.849 100 E CB -0.458 29.308 29.700 0.109 0.000 0.774 100 E HN 0.681 nan 8.360 nan 0.000 0.506 101 D N -0.442 120.129 120.400 0.284 0.000 2.342 101 D HA 0.148 4.787 4.640 -0.001 0.000 0.221 101 D C 1.258 177.638 176.300 0.133 0.000 1.101 101 D CA 0.319 54.452 54.000 0.221 0.000 0.837 101 D CB 0.585 41.547 40.800 0.269 0.000 0.938 101 D HN 0.316 nan 8.370 nan 0.000 0.508 102 G N -0.357 108.512 108.800 0.114 0.000 2.232 102 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.226 102 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.226 102 G C 0.567 175.469 174.900 0.003 0.000 0.996 102 G CA -0.038 45.093 45.100 0.051 0.000 0.626 102 G HN 0.805 nan 8.290 nan 0.000 0.509 103 A N 0.030 122.827 122.820 -0.038 0.000 2.462 103 A HA 0.691 5.010 4.320 -0.001 0.000 0.243 103 A C 0.526 178.101 177.584 -0.015 0.000 1.076 103 A CA 0.753 52.611 52.037 -0.299 0.000 0.773 103 A CB 0.941 19.318 19.000 -1.039 0.000 1.010 103 A HN 2.018 nan 8.150 nan 0.000 0.493 104 V N 1.388 121.251 119.914 -0.086 0.000 2.760 104 V HA 0.710 4.830 4.120 -0.001 0.000 0.309 104 V C -0.625 175.485 176.094 0.026 0.000 1.077 104 V CA -0.671 61.657 62.300 0.048 0.000 0.910 104 V CB 1.057 32.889 31.823 0.016 0.000 1.008 104 V HN 1.076 nan 8.190 nan 0.000 0.424 105 C N 6.003 125.351 119.300 0.080 0.000 2.779 105 C HA 0.861 5.320 4.460 -0.001 0.000 0.314 105 C C -0.320 174.626 174.990 -0.074 0.000 1.231 105 C CA -0.710 58.228 59.018 -0.133 0.000 1.652 105 C CB 1.251 28.728 27.740 -0.438 0.000 2.198 105 C HN 1.113 nan 8.230 nan 0.000 0.483 106 I N 0.296 120.726 120.570 -0.233 0.000 2.686 106 I HA 0.873 5.042 4.170 -0.001 0.000 0.295 106 I C -0.623 175.381 176.117 -0.187 0.000 1.114 106 I CA -0.324 60.950 61.300 -0.044 0.000 1.038 106 I CB 1.471 39.486 38.000 0.025 0.000 1.238 106 I HN 0.818 nan 8.210 nan 0.000 0.420 107 C N 1.885 121.191 119.300 0.010 0.000 2.994 107 C HA 0.940 5.399 4.460 -0.001 0.000 0.305 107 C C -0.349 174.561 174.990 -0.133 0.000 1.251 107 C CA -0.413 58.581 59.018 -0.041 0.000 1.478 107 C CB 1.112 28.940 27.740 0.146 0.000 1.922 107 C HN 0.933 nan 8.230 nan 0.000 0.472 108 S N 0.108 115.566 115.700 -0.404 0.000 2.588 108 S HA 0.999 5.468 4.470 -0.001 0.000 0.275 108 S C -0.569 173.376 174.600 -1.092 0.000 1.130 108 S CA -0.109 57.599 58.200 -0.820 0.000 0.855 108 S CB 1.827 64.839 63.200 -0.313 0.000 1.116 108 S HN 1.797 nan 8.310 nan 0.000 0.472 109 A N 1.111 122.994 122.820 -1.561 0.000 2.587 109 A HA 0.784 5.103 4.320 -0.001 0.000 0.293 109 A C -2.106 174.952 177.584 -0.877 0.000 1.087 109 A CA -0.580 50.766 52.037 -1.151 0.000 0.692 109 A CB 1.664 19.972 19.000 -1.153 0.000 1.291 109 A HN 0.692 nan 8.150 nan 0.000 0.407 110 D N 1.204 121.266 120.400 -0.563 0.000 2.549 110 D HA 0.550 5.189 4.640 -0.001 0.000 0.251 110 D C -1.541 174.599 176.300 -0.267 0.000 1.153 110 D CA -0.112 53.674 54.000 -0.356 0.000 0.861 110 D CB 1.158 41.836 40.800 -0.205 0.000 1.207 110 D HN 0.242 nan 8.370 nan 0.000 0.543 111 I N 2.357 122.791 120.570 -0.228 0.000 2.377 111 I HA 0.356 4.525 4.170 -0.001 0.000 0.293 111 I C 0.316 176.466 176.117 0.054 0.000 0.987 111 I CA -0.092 61.187 61.300 -0.035 0.000 1.185 111 I CB 2.078 40.096 38.000 0.030 0.000 1.341 111 I HN 0.216 nan 8.210 nan 0.000 0.455 112 T N 4.755 119.383 114.554 0.123 0.000 2.933 112 T HA 0.562 4.911 4.350 -0.001 0.000 0.305 112 T C -0.823 173.978 174.700 0.168 0.000 1.092 112 T CA -0.563 61.610 62.100 0.122 0.000 1.008 112 T CB 1.879 70.797 68.868 0.082 0.000 1.102 112 T HN 0.137 nan 8.240 nan 0.000 0.469 113 V N 2.975 122.968 119.914 0.131 0.000 2.394 113 V HA 0.424 4.543 4.120 -0.001 0.000 0.282 113 V C 0.268 176.439 176.094 0.129 0.000 1.031 113 V CA -0.884 61.498 62.300 0.137 0.000 0.881 113 V CB 1.253 33.135 31.823 0.097 0.000 0.982 113 V HN 0.907 nan 8.190 nan 0.000 0.451 114 N N 3.520 122.328 118.700 0.180 0.000 2.678 114 N HA 0.266 5.006 4.740 -0.001 0.000 0.231 114 N C 0.914 176.491 175.510 0.112 0.000 1.038 114 N CA -0.401 52.730 53.050 0.135 0.000 0.932 114 N CB 1.259 39.875 38.487 0.214 0.000 1.176 114 N HN 0.461 nan 8.380 nan 0.000 0.511 115 V N 3.505 123.467 119.914 0.079 0.000 2.252 115 V HA -0.310 3.809 4.120 -0.001 0.000 0.249 115 V C 2.566 178.699 176.094 0.065 0.000 1.056 115 V CA 1.759 64.101 62.300 0.071 0.000 1.022 115 V CB -0.669 31.188 31.823 0.057 0.000 0.641 115 V HN 0.731 nan 8.190 nan 0.000 0.445 116 R N 0.188 120.720 120.500 0.053 0.000 2.103 116 R HA -0.229 4.110 4.340 -0.001 0.000 0.242 116 R C 2.054 178.388 176.300 0.057 0.000 1.142 116 R CA 2.223 58.351 56.100 0.046 0.000 0.960 116 R CB -0.196 30.124 30.300 0.033 0.000 0.858 116 R HN 0.656 nan 8.270 nan 0.000 0.439 117 E N -0.239 120.008 120.200 0.078 0.000 2.489 117 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 117 E C -0.018 176.633 176.600 0.086 0.000 1.057 117 E CA 0.023 56.476 56.400 0.089 0.000 0.866 117 E CB 0.069 29.849 29.700 0.134 0.000 0.916 117 E HN 0.328 nan 8.360 nan 0.000 0.500 118 N N 0.536 119.288 118.700 0.087 0.000 2.721 118 N HA -0.203 4.537 4.740 -0.001 0.000 0.249 118 N C -1.644 173.918 175.510 0.086 0.000 1.072 118 N CA 0.607 53.708 53.050 0.086 0.000 0.710 118 N CB -1.559 36.974 38.487 0.076 0.000 0.993 118 N HN 0.262 nan 8.380 nan 0.000 0.547 119 C N 0.599 119.959 119.300 0.100 0.000 2.547 119 C HA 0.723 5.182 4.460 -0.001 0.000 0.313 119 C C 0.099 175.141 174.990 0.087 0.000 1.191 119 C CA -1.152 57.901 59.018 0.059 0.000 1.474 119 C CB 0.536 28.283 27.740 0.011 0.000 2.081 119 C HN 0.327 nan 8.230 nan 0.000 0.476 120 I N 5.430 126.014 120.570 0.022 0.000 2.331 120 I HA 0.302 4.471 4.170 -0.001 0.000 0.292 120 I C -0.898 175.186 176.117 -0.056 0.000 0.998 120 I CA -0.279 61.068 61.300 0.078 0.000 1.267 120 I CB 0.808 38.886 38.000 0.130 0.000 1.386 120 I HN 0.583 nan 8.210 nan 0.000 0.476 121 Y N 5.053 125.386 120.300 0.055 0.000 2.341 121 Y HA 0.286 4.835 4.550 -0.001 0.000 0.340 121 Y C 0.282 176.252 175.900 0.117 0.000 0.997 121 Y CA -0.192 57.952 58.100 0.073 0.000 1.149 121 Y CB 0.519 39.007 38.460 0.047 0.000 1.171 121 Y HN 0.444 nan 8.280 nan 0.000 0.494 122 H N 4.561 123.677 119.070 0.076 0.000 2.539 122 H HA 0.355 4.911 4.556 -0.001 0.000 0.332 122 H C -1.130 174.327 175.328 0.215 0.000 1.031 122 H CA -0.569 55.574 56.048 0.157 0.000 1.206 122 H CB 0.985 30.882 29.762 0.226 0.000 1.446 122 H HN 0.679 nan 8.280 nan 0.000 0.496 123 E N 3.092 123.294 120.200 0.003 0.000 2.199 123 E HA 0.298 4.648 4.350 -0.001 0.000 0.265 123 E C -0.768 175.741 176.600 -0.152 0.000 0.882 123 E CA -0.584 55.835 56.400 0.032 0.000 0.759 123 E CB 2.290 31.998 29.700 0.013 0.000 1.148 123 E HN 0.746 nan 8.360 nan 0.000 0.412 124 S N 0.737 116.414 115.700 -0.038 0.000 2.607 124 S HA 0.759 5.228 4.470 -0.001 0.000 0.273 124 S C -0.500 174.047 174.600 -0.089 0.000 1.148 124 S CA -0.763 57.351 58.200 -0.143 0.000 0.833 124 S CB 1.883 65.023 63.200 -0.100 0.000 1.130 124 S HN 0.372 nan 8.310 nan 0.000 0.470 125 T N -0.942 113.525 114.554 -0.145 0.000 2.900 125 T HA 0.768 5.117 4.350 -0.001 0.000 0.295 125 T C -1.294 173.255 174.700 -0.252 0.000 1.044 125 T CA -0.652 61.321 62.100 -0.211 0.000 0.995 125 T CB 1.298 70.113 68.868 -0.089 0.000 1.072 125 T HN 0.827 nan 8.240 nan 0.000 0.473 126 F N 2.482 122.022 119.950 -0.682 0.000 2.585 126 F HA 0.646 5.173 4.527 -0.001 0.000 0.319 126 F C -2.100 173.292 175.800 -0.680 0.000 1.165 126 F CA -0.948 56.783 58.000 -0.447 0.000 0.949 126 F CB 1.489 40.442 39.000 -0.078 0.000 1.218 126 F HN 0.706 nan 8.300 nan 0.000 0.453 127 Y N 3.668 123.819 120.300 -0.249 0.000 2.425 127 Y HA 0.739 5.288 4.550 -0.001 0.000 0.344 127 Y C 0.277 176.065 175.900 -0.187 0.000 0.969 127 Y CA -1.211 56.845 58.100 -0.074 0.000 1.052 127 Y CB 2.319 40.740 38.460 -0.065 0.000 1.215 127 Y HN 0.732 nan 8.280 nan 0.000 0.451 128 G N 0.843 109.754 108.800 0.185 0.000 2.605 128 G HA2 0.715 4.674 3.960 -0.001 0.000 0.296 128 G HA3 0.715 4.674 3.960 -0.001 0.000 0.296 128 G C -2.004 172.989 174.900 0.155 0.000 1.304 128 G CA -1.012 44.187 45.100 0.165 0.000 0.941 128 G HN 0.534 nan 8.290 nan 0.000 0.475 129 V N 0.532 120.455 119.914 0.015 0.000 2.969 129 V HA 0.471 4.591 4.120 -0.001 0.000 0.304 129 V C -0.873 175.137 176.094 -0.141 0.000 1.192 129 V CA -0.760 61.540 62.300 -0.001 0.000 0.962 129 V CB 2.128 33.958 31.823 0.011 0.000 1.045 129 V HN 0.969 nan 8.190 nan 0.000 0.428 130 N N 2.665 121.338 118.700 -0.045 0.000 2.783 130 N HA -0.185 4.554 4.740 -0.001 0.000 0.247 130 N C -0.776 174.669 175.510 -0.109 0.000 1.089 130 N CA 0.875 53.892 53.050 -0.055 0.000 0.690 130 N CB -1.289 37.163 38.487 -0.059 0.000 0.991 130 N HN 0.494 nan 8.380 nan 0.000 0.552 131 F N 1.186 121.153 119.950 0.028 0.000 2.445 131 F HA 0.268 4.795 4.527 -0.001 0.000 0.359 131 F C -1.262 174.536 175.800 -0.003 0.000 1.101 131 F CA -1.580 56.416 58.000 -0.006 0.000 1.177 131 F CB 0.569 39.540 39.000 -0.048 0.000 1.110 131 F HN -0.114 nan 8.300 nan 0.000 0.522 132 P HA -0.009 nan 4.420 nan 0.000 0.266 132 P C 0.173 177.513 177.300 0.067 0.000 1.195 132 P CA 0.155 63.305 63.100 0.083 0.000 0.768 132 P CB 0.901 32.634 31.700 0.056 0.000 0.838 133 A N 3.289 126.136 122.820 0.046 0.000 1.978 133 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 133 A C 1.280 178.860 177.584 -0.006 0.000 1.170 133 A CA 2.028 54.079 52.037 0.023 0.000 0.636 133 A CB -0.919 18.093 19.000 0.020 0.000 0.810 133 A HN 0.664 nan 8.150 nan 0.000 0.448 134 D N -1.004 119.390 120.400 -0.009 0.000 2.427 134 D HA 0.309 4.948 4.640 -0.001 0.000 0.224 134 D C 0.662 176.930 176.300 -0.053 0.000 1.157 134 D CA 0.356 54.337 54.000 -0.031 0.000 0.828 134 D CB -0.678 40.109 40.800 -0.022 0.000 0.974 134 D HN 0.253 nan 8.370 nan 0.000 0.498 135 G N 1.349 110.113 108.800 -0.059 0.000 2.528 135 G HA2 0.348 4.307 3.960 -0.001 0.000 0.289 135 G HA3 0.348 4.307 3.960 -0.001 0.000 0.289 135 G C -1.361 173.411 174.900 -0.214 0.000 1.192 135 G CA -1.270 43.758 45.100 -0.120 0.000 0.921 135 G HN -0.123 nan 8.290 nan 0.000 0.512 136 P HA -0.096 nan 4.420 nan 0.000 0.218 136 P C 1.879 178.963 177.300 -0.360 0.000 1.149 136 P CA 0.635 63.501 63.100 -0.390 0.000 0.817 136 P CB 0.191 31.552 31.700 -0.566 0.000 0.785 137 V N 0.116 119.790 119.914 -0.400 0.000 2.307 137 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 137 V C 2.596 178.514 176.094 -0.294 0.000 1.045 137 V CA 1.719 63.787 62.300 -0.386 0.000 1.024 137 V CB -1.051 30.403 31.823 -0.615 0.000 0.651 137 V HN 0.033 nan 8.190 nan 0.000 0.449 138 M N -0.620 118.855 119.600 -0.209 0.000 2.492 138 M HA 0.014 4.494 4.480 -0.001 0.000 0.262 138 M C 1.710 177.928 176.300 -0.137 0.000 1.090 138 M CA 1.193 56.409 55.300 -0.140 0.000 1.110 138 M CB -0.950 31.614 32.600 -0.060 0.000 1.407 138 M HN 0.278 nan 8.290 nan 0.000 0.470 139 K N 0.439 120.748 120.400 -0.151 0.000 2.374 139 K HA 0.111 4.431 4.320 -0.001 0.000 0.196 139 K C -0.090 176.419 176.600 -0.152 0.000 1.023 139 K CA -0.118 56.089 56.287 -0.134 0.000 1.103 139 K CB 0.340 32.767 32.500 -0.122 0.000 0.848 139 K HN 0.174 nan 8.250 nan 0.000 0.528 140 K N 0.437 120.726 120.400 -0.185 0.000 3.451 140 K HA -0.218 4.101 4.320 -0.001 0.000 0.273 140 K C 0.313 176.808 176.600 -0.176 0.000 0.944 140 K CA 0.441 56.610 56.287 -0.196 0.000 0.734 140 K CB -1.021 31.364 32.500 -0.192 0.000 1.437 140 K HN 0.280 nan 8.250 nan 0.000 0.454 141 M N -0.268 119.222 119.600 -0.183 0.000 2.414 141 M HA -0.039 4.440 4.480 -0.001 0.000 0.251 141 M C 0.949 177.153 176.300 -0.160 0.000 1.116 141 M CA 0.405 55.610 55.300 -0.158 0.000 1.056 141 M CB 0.436 32.944 32.600 -0.154 0.000 1.388 141 M HN 0.376 nan 8.290 nan 0.000 0.487 142 T N -2.362 112.077 114.554 -0.191 0.000 2.900 142 T HA 0.086 4.435 4.350 -0.001 0.000 0.307 142 T C 0.701 175.295 174.700 -0.176 0.000 1.065 142 T CA 0.063 62.050 62.100 -0.189 0.000 1.105 142 T CB 1.908 70.637 68.868 -0.231 0.000 0.979 142 T HN 0.077 nan 8.240 nan 0.000 0.544 143 T N 0.883 115.342 114.554 -0.159 0.000 3.075 143 T HA 0.291 4.640 4.350 -0.001 0.000 0.251 143 T C -0.046 174.583 174.700 -0.119 0.000 0.979 143 T CA -0.133 61.890 62.100 -0.128 0.000 1.033 143 T CB -0.022 68.794 68.868 -0.086 0.000 1.104 143 T HN 0.712 nan 8.240 nan 0.000 0.473 144 N N -0.902 117.721 118.700 -0.129 0.000 3.171 144 N HA 0.202 4.942 4.740 -0.001 0.000 0.239 144 N C -2.051 173.408 175.510 -0.085 0.000 1.275 144 N CA -0.540 52.468 53.050 -0.070 0.000 0.920 144 N CB 0.792 39.288 38.487 0.015 0.000 1.554 144 N HN 0.189 nan 8.380 nan 0.000 0.504 145 W N 1.171 122.517 121.300 0.076 0.000 2.184 145 W HA 0.289 4.948 4.660 -0.001 0.000 0.338 145 W C 1.201 177.755 176.519 0.058 0.000 1.257 145 W CA -0.020 57.375 57.345 0.083 0.000 1.243 145 W CB 0.472 29.977 29.460 0.075 0.000 1.122 145 W HN 0.347 nan 8.180 nan 0.000 0.585 146 E N 2.530 122.922 120.200 0.319 0.000 2.313 146 E HA 0.249 4.599 4.350 -0.001 0.000 0.272 146 E C -2.090 174.607 176.600 0.162 0.000 1.038 146 E CA -2.079 54.435 56.400 0.190 0.000 0.863 146 E CB 0.728 30.525 29.700 0.163 0.000 1.060 146 E HN -0.007 nan 8.360 nan 0.000 0.402 147 P HA -0.065 nan 4.420 nan 0.000 0.264 147 P C -1.138 176.201 177.300 0.066 0.000 1.183 147 P CA 0.354 63.501 63.100 0.079 0.000 0.763 147 P CB 0.711 32.438 31.700 0.046 0.000 0.807 148 S N 1.889 117.628 115.700 0.065 0.000 2.745 148 S HA 0.666 5.135 4.470 -0.001 0.000 0.306 148 S C -1.104 173.538 174.600 0.071 0.000 1.137 148 S CA -0.735 57.492 58.200 0.044 0.000 0.900 148 S CB 1.506 64.685 63.200 -0.035 0.000 1.176 148 S HN 0.540 nan 8.310 nan 0.000 0.520 149 C N 1.586 120.911 119.300 0.042 0.000 2.547 149 C HA 0.597 5.056 4.460 -0.001 0.000 0.327 149 C C -0.371 174.679 174.990 0.099 0.000 1.076 149 C CA -0.268 58.767 59.018 0.028 0.000 1.390 149 C CB -0.693 26.965 27.740 -0.137 0.000 1.918 149 C HN 1.026 nan 8.230 nan 0.000 0.438 150 E N 4.173 124.495 120.200 0.203 0.000 2.283 150 E HA 0.322 4.671 4.350 -0.001 0.000 0.278 150 E C -0.486 176.278 176.600 0.273 0.000 1.027 150 E CA -0.333 56.191 56.400 0.207 0.000 0.843 150 E CB 0.816 30.678 29.700 0.270 0.000 1.062 150 E HN 0.737 nan 8.360 nan 0.000 0.401 151 K N 5.362 125.901 120.400 0.231 0.000 2.211 151 K HA 0.254 4.573 4.320 -0.001 0.000 0.275 151 K C -0.797 175.843 176.600 0.066 0.000 1.024 151 K CA -0.648 55.757 56.287 0.197 0.000 0.887 151 K CB 0.674 33.254 32.500 0.133 0.000 1.084 151 K HN 0.441 nan 8.250 nan 0.000 0.463 152 I N 6.397 126.929 120.570 -0.064 0.000 2.339 152 I HA 0.316 4.485 4.170 -0.001 0.000 0.290 152 I C -0.104 175.972 176.117 -0.069 0.000 0.994 152 I CA -0.713 60.497 61.300 -0.149 0.000 1.191 152 I CB 1.012 38.679 38.000 -0.555 0.000 1.343 152 I HN 0.637 nan 8.210 nan 0.000 0.458 153 I N 8.446 129.019 120.570 0.006 0.000 2.433 153 I HA 0.379 4.548 4.170 -0.001 0.000 0.292 153 I C -2.285 173.842 176.117 0.015 0.000 1.001 153 I CA -1.792 59.532 61.300 0.040 0.000 1.119 153 I CB 2.600 40.609 38.000 0.014 0.000 1.289 153 I HN 0.323 nan 8.210 nan 0.000 0.438 154 P HA 0.364 nan 4.420 nan 0.000 0.288 154 P C -0.763 176.534 177.300 -0.006 0.000 1.267 154 P CA -0.264 62.826 63.100 -0.016 0.000 0.815 154 P CB 1.539 33.243 31.700 0.007 0.000 0.989 155 I N 3.489 124.046 120.570 -0.022 0.000 2.555 155 I HA 0.187 4.356 4.170 -0.001 0.000 0.275 155 I C 1.277 177.396 176.117 0.004 0.000 1.082 155 I CA -0.532 60.766 61.300 -0.003 0.000 1.167 155 I CB 0.424 38.425 38.000 0.001 0.000 1.312 155 I HN 0.202 nan 8.210 nan 0.000 0.493 156 N N 2.280 120.986 118.700 0.010 0.000 2.205 156 N HA -0.169 4.571 4.740 -0.001 0.000 0.186 156 N C 1.961 177.485 175.510 0.023 0.000 1.015 156 N CA 1.634 54.695 53.050 0.019 0.000 0.862 156 N CB -0.003 38.496 38.487 0.019 0.000 0.986 156 N HN 0.599 nan 8.380 nan 0.000 0.429 157 S N 0.071 115.782 115.700 0.019 0.000 2.474 157 S HA -0.073 4.396 4.470 -0.001 0.000 0.235 157 S C 1.435 176.050 174.600 0.025 0.000 0.997 157 S CA 0.799 59.011 58.200 0.019 0.000 0.949 157 S CB -0.046 63.163 63.200 0.014 0.000 0.766 157 S HN 0.382 nan 8.310 nan 0.000 0.517 158 Q N 0.023 119.842 119.800 0.032 0.000 2.140 158 Q HA 0.312 4.651 4.340 -0.001 0.000 0.227 158 Q C -0.740 175.300 176.000 0.066 0.000 0.798 158 Q CA -0.352 55.477 55.803 0.043 0.000 0.987 158 Q CB 0.427 29.190 28.738 0.041 0.000 1.161 158 Q HN 0.420 nan 8.270 nan 0.000 0.480 159 K N 1.333 121.772 120.400 0.065 0.000 3.278 159 K HA -0.201 4.119 4.320 -0.001 0.000 0.270 159 K C -0.301 176.397 176.600 0.165 0.000 0.955 159 K CA 0.761 57.111 56.287 0.106 0.000 0.723 159 K CB -1.953 30.614 32.500 0.113 0.000 1.382 159 K HN 0.470 nan 8.250 nan 0.000 0.461 160 I N -3.470 117.134 120.570 0.056 0.000 3.145 160 I HA 0.647 4.816 4.170 -0.001 0.000 0.313 160 I C -0.429 175.578 176.117 -0.183 0.000 1.122 160 I CA -1.608 59.697 61.300 0.009 0.000 0.987 160 I CB 1.774 39.831 38.000 0.095 0.000 1.236 160 I HN -0.107 nan 8.210 nan 0.000 0.453 161 L N 1.730 122.824 121.223 -0.214 0.000 2.333 161 L HA 0.615 4.954 4.340 -0.001 0.000 0.269 161 L C -0.545 176.397 176.870 0.121 0.000 1.010 161 L CA -0.765 53.996 54.840 -0.132 0.000 0.818 161 L CB 2.026 43.905 42.059 -0.301 0.000 1.306 161 L HN 0.614 nan 8.230 nan 0.000 0.430 162 K N 0.439 120.908 120.400 0.114 0.000 2.345 162 K HA 0.648 4.967 4.320 -0.001 0.000 0.255 162 K C -0.627 176.077 176.600 0.173 0.000 0.934 162 K CA -0.453 55.898 56.287 0.107 0.000 0.801 162 K CB 2.017 34.538 32.500 0.035 0.000 1.137 162 K HN 0.751 nan 8.250 nan 0.000 0.424 163 G N 1.844 110.755 108.800 0.184 0.000 2.388 163 G HA2 0.342 4.302 3.960 -0.001 0.000 0.330 163 G HA3 0.342 4.302 3.960 -0.001 0.000 0.330 163 G C -1.451 173.500 174.900 0.085 0.000 1.142 163 G CA -0.259 44.984 45.100 0.239 0.000 0.908 163 G HN 0.614 nan 8.290 nan 0.000 0.473 164 D N 0.138 120.586 120.400 0.080 0.000 2.602 164 D HA 0.415 5.054 4.640 -0.001 0.000 0.245 164 D C -1.403 174.912 176.300 0.026 0.000 1.325 164 D CA -0.390 53.629 54.000 0.031 0.000 0.952 164 D CB 1.679 42.488 40.800 0.015 0.000 1.317 164 D HN 0.380 nan 8.370 nan 0.000 0.577 165 V N 3.000 122.899 119.914 -0.024 0.000 2.752 165 V HA 0.524 4.644 4.120 -0.001 0.000 0.302 165 V C -1.153 174.804 176.094 -0.228 0.000 1.133 165 V CA -0.571 61.667 62.300 -0.102 0.000 0.919 165 V CB 2.019 33.758 31.823 -0.141 0.000 1.026 165 V HN 0.542 nan 8.190 nan 0.000 0.429 166 S N 8.583 124.170 115.700 -0.188 0.000 2.416 166 S HA 0.562 5.031 4.470 -0.001 0.000 0.287 166 S C -0.181 174.212 174.600 -0.345 0.000 1.139 166 S CA -0.621 57.424 58.200 -0.258 0.000 1.058 166 S CB 0.021 63.142 63.200 -0.132 0.000 0.967 166 S HN 0.651 nan 8.310 nan 0.000 0.495 167 M N 4.552 123.832 119.600 -0.533 0.000 2.478 167 M HA 0.414 4.894 4.480 -0.001 0.000 0.327 167 M C -1.332 174.806 176.300 -0.269 0.000 1.187 167 M CA -0.332 54.729 55.300 -0.400 0.000 1.022 167 M CB 1.230 33.328 32.600 -0.838 0.000 1.629 167 M HN 0.634 nan 8.290 nan 0.000 0.461 168 Y N 1.508 121.941 120.300 0.221 0.000 2.373 168 Y HA 0.444 4.993 4.550 -0.001 0.000 0.336 168 Y C -0.663 175.321 175.900 0.139 0.000 0.979 168 Y CA -0.885 57.317 58.100 0.169 0.000 1.080 168 Y CB 1.681 40.191 38.460 0.082 0.000 1.190 168 Y HN 0.435 nan 8.280 nan 0.000 0.446 169 L N 4.975 126.238 121.223 0.066 0.000 2.264 169 L HA 0.454 4.794 4.340 -0.001 0.000 0.289 169 L C -0.679 176.178 176.870 -0.021 0.000 1.044 169 L CA -0.539 54.144 54.840 -0.262 0.000 0.807 169 L CB 0.500 42.278 42.059 -0.468 0.000 1.192 169 L HN 0.549 nan 8.230 nan 0.000 0.425 170 L N 5.635 126.830 121.223 -0.046 0.000 2.380 170 L HA 0.310 4.649 4.340 -0.001 0.000 0.273 170 L C -0.225 176.618 176.870 -0.046 0.000 1.138 170 L CA -0.263 54.571 54.840 -0.011 0.000 0.832 170 L CB 0.461 42.514 42.059 -0.011 0.000 1.124 170 L HN 0.448 nan 8.230 nan 0.000 0.454 171 L N 2.908 124.115 121.223 -0.027 0.000 2.334 171 L HA 0.336 4.676 4.340 -0.001 0.000 0.275 171 L C 1.122 177.960 176.870 -0.054 0.000 1.036 171 L CA -0.805 54.002 54.840 -0.054 0.000 0.807 171 L CB 1.627 43.659 42.059 -0.046 0.000 1.231 171 L HN 0.594 nan 8.230 nan 0.000 0.438 172 K N 0.723 121.081 120.400 -0.070 0.000 2.211 172 K HA -0.174 4.145 4.320 -0.001 0.000 0.204 172 K C 0.917 177.488 176.600 -0.048 0.000 1.047 172 K CA 1.583 57.834 56.287 -0.061 0.000 0.935 172 K CB -0.074 32.383 32.500 -0.072 0.000 0.728 172 K HN 0.695 nan 8.250 nan 0.000 0.452 173 D N -1.064 119.309 120.400 -0.046 0.000 2.340 173 D HA 0.025 4.664 4.640 -0.001 0.000 0.220 173 D C 1.044 177.328 176.300 -0.026 0.000 1.039 173 D CA 0.713 54.692 54.000 -0.036 0.000 0.866 173 D CB 0.278 41.056 40.800 -0.036 0.000 0.913 173 D HN 0.245 nan 8.370 nan 0.000 0.523 174 G N -1.013 107.772 108.800 -0.025 0.000 2.176 174 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.232 174 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.232 174 G C 0.588 175.482 174.900 -0.011 0.000 0.986 174 G CA -0.059 45.030 45.100 -0.019 0.000 0.643 174 G HN 0.784 nan 8.290 nan 0.000 0.522 175 G N -0.414 108.383 108.800 -0.005 0.000 2.532 175 G HA2 0.820 4.779 3.960 -0.001 0.000 0.291 175 G HA3 0.820 4.779 3.960 -0.001 0.000 0.291 175 G C 0.050 174.974 174.900 0.039 0.000 1.349 175 G CA -0.213 44.896 45.100 0.016 0.000 1.038 175 G HN 1.026 nan 8.290 nan 0.000 0.518 176 R N -2.257 118.298 120.500 0.091 0.000 2.808 176 R HA 0.589 4.929 4.340 -0.001 0.000 0.272 176 R C -2.126 174.350 176.300 0.293 0.000 0.995 176 R CA -1.001 55.200 56.100 0.169 0.000 0.917 176 R CB 1.886 32.281 30.300 0.158 0.000 1.217 176 R HN 0.469 nan 8.270 nan 0.000 0.471 177 Y N 1.325 121.722 120.300 0.161 0.000 2.322 177 Y HA 0.392 4.941 4.550 -0.001 0.000 0.324 177 Y C -0.785 175.236 175.900 0.202 0.000 1.027 177 Y CA -1.266 56.933 58.100 0.164 0.000 1.179 177 Y CB 1.429 39.945 38.460 0.093 0.000 1.136 177 Y HN 0.743 nan 8.280 nan 0.000 0.449 178 R N 4.665 125.169 120.500 0.006 0.000 2.539 178 R HA 0.625 4.964 4.340 -0.001 0.000 0.275 178 R C -1.245 174.863 176.300 -0.320 0.000 1.077 178 R CA 0.021 55.942 56.100 -0.298 0.000 1.097 178 R CB 0.568 30.692 30.300 -0.292 0.000 1.018 178 R HN 0.825 nan 8.270 nan 0.000 0.483 179 C N 2.358 121.451 119.300 -0.344 0.000 2.994 179 C HA 0.411 4.870 4.460 -0.001 0.000 0.305 179 C C -1.533 173.280 174.990 -0.296 0.000 1.251 179 C CA -0.564 58.249 59.018 -0.341 0.000 1.478 179 C CB 2.219 29.831 27.740 -0.212 0.000 1.922 179 C HN 0.732 nan 8.230 nan 0.000 0.472 180 Q N 2.880 122.561 119.800 -0.199 0.000 2.339 180 Q HA 0.468 4.808 4.340 -0.001 0.000 0.268 180 Q C -1.561 174.444 176.000 0.008 0.000 1.027 180 Q CA -0.326 55.399 55.803 -0.129 0.000 0.759 180 Q CB 1.235 29.904 28.738 -0.115 0.000 1.244 180 Q HN 0.674 nan 8.270 nan 0.000 0.464 181 F N 2.562 122.293 119.950 -0.365 0.000 2.390 181 F HA 0.287 4.813 4.527 -0.001 0.000 0.361 181 F C 0.257 175.879 175.800 -0.296 0.000 1.124 181 F CA -0.917 56.814 58.000 -0.448 0.000 1.149 181 F CB 0.911 39.614 39.000 -0.495 0.000 1.160 181 F HN 0.190 nan 8.300 nan 0.000 0.501 182 D N 2.772 123.090 120.400 -0.137 0.000 2.462 182 D HA 0.302 4.942 4.640 -0.001 0.000 0.245 182 D C -0.403 175.804 176.300 -0.155 0.000 1.122 182 D CA -0.091 53.847 54.000 -0.104 0.000 0.864 182 D CB 1.732 42.485 40.800 -0.079 0.000 1.098 182 D HN 0.316 nan 8.370 nan 0.000 0.541 183 T N 2.043 116.492 114.554 -0.174 0.000 2.863 183 T HA 0.509 4.858 4.350 -0.001 0.000 0.285 183 T C 0.157 174.656 174.700 -0.335 0.000 1.009 183 T CA -0.688 61.229 62.100 -0.306 0.000 0.989 183 T CB 1.782 70.308 68.868 -0.570 0.000 1.004 183 T HN 0.136 nan 8.240 nan 0.000 0.455 184 I N 2.984 123.400 120.570 -0.257 0.000 2.406 184 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 184 I C -1.059 175.010 176.117 -0.080 0.000 0.999 184 I CA -0.980 60.257 61.300 -0.104 0.000 1.124 184 I CB 1.263 39.295 38.000 0.055 0.000 1.289 184 I HN 0.697 nan 8.210 nan 0.000 0.441 185 Y N 5.582 126.038 120.300 0.260 0.000 2.352 185 Y HA 0.500 5.049 4.550 -0.001 0.000 0.339 185 Y C 0.239 176.352 175.900 0.355 0.000 0.992 185 Y CA -0.842 57.505 58.100 0.411 0.000 1.100 185 Y CB 1.592 40.298 38.460 0.409 0.000 1.192 185 Y HN 0.391 nan 8.280 nan 0.000 0.458 186 K N 1.323 122.104 120.400 0.635 0.000 2.541 186 K HA 0.877 5.196 4.320 -0.001 0.000 0.250 186 K C -1.137 175.741 176.600 0.464 0.000 0.950 186 K CA -1.030 55.559 56.287 0.504 0.000 0.805 186 K CB 2.029 34.726 32.500 0.328 0.000 1.166 186 K HN 0.633 nan 8.250 nan 0.000 0.430 187 A N 2.800 125.807 122.820 0.313 0.000 2.483 187 A HA 0.101 4.420 4.320 -0.001 0.000 0.238 187 A C 0.630 178.266 177.584 0.087 0.000 1.070 187 A CA -0.178 51.877 52.037 0.030 0.000 0.770 187 A CB 0.314 19.070 19.000 -0.407 0.000 1.008 187 A HN 0.922 nan 8.150 nan 0.000 0.497 188 K N -0.196 120.248 120.400 0.073 0.000 2.116 188 K HA -0.015 4.304 4.320 -0.001 0.000 0.203 188 K C 0.529 177.142 176.600 0.023 0.000 1.052 188 K CA 1.545 57.867 56.287 0.058 0.000 0.952 188 K CB -0.059 32.474 32.500 0.054 0.000 0.729 188 K HN 0.898 nan 8.250 nan 0.000 0.446 189 T N -0.713 113.835 114.554 -0.011 0.000 2.824 189 T HA 0.212 4.561 4.350 -0.001 0.000 0.280 189 T C -0.334 174.339 174.700 -0.046 0.000 0.995 189 T CA -0.933 61.155 62.100 -0.021 0.000 1.009 189 T CB 1.977 70.832 68.868 -0.023 0.000 0.955 189 T HN 0.025 nan 8.240 nan 0.000 0.452 190 E N 3.652 123.838 120.200 -0.022 0.000 2.558 190 E HA 0.049 4.399 4.350 -0.001 0.000 0.255 190 E C -1.765 174.804 176.600 -0.052 0.000 0.968 190 E CA -1.203 55.185 56.400 -0.020 0.000 0.939 190 E CB 0.366 30.066 29.700 -0.000 0.000 0.921 190 E HN 0.456 nan 8.360 nan 0.000 0.477 191 P HA 0.050 nan 4.420 nan 0.000 0.279 191 P C -0.765 176.515 177.300 -0.032 0.000 1.239 191 P CA -0.097 62.944 63.100 -0.098 0.000 0.789 191 P CB 0.810 32.435 31.700 -0.126 0.000 0.933 192 K N 0.843 121.222 120.400 -0.034 0.000 2.410 192 K HA 0.258 4.578 4.320 -0.001 0.000 0.200 192 K C 0.198 176.794 176.600 -0.007 0.000 1.023 192 K CA -0.189 56.091 56.287 -0.013 0.000 1.149 192 K CB 0.766 33.260 32.500 -0.010 0.000 0.859 192 K HN 0.463 nan 8.250 nan 0.000 0.514 193 E N 0.960 121.155 120.200 -0.008 0.000 2.381 193 E HA 0.212 4.561 4.350 -0.001 0.000 0.286 193 E C -1.430 175.184 176.600 0.022 0.000 0.960 193 E CA -0.637 55.762 56.400 -0.001 0.000 0.793 193 E CB 1.361 31.052 29.700 -0.016 0.000 1.225 193 E HN -0.009 nan 8.360 nan 0.000 0.420 194 M N 4.168 123.784 119.600 0.027 0.000 2.436 194 M HA 0.480 4.959 4.480 -0.001 0.000 0.331 194 M C -2.393 173.911 176.300 0.007 0.000 1.135 194 M CA -2.366 52.959 55.300 0.042 0.000 0.987 194 M CB 1.132 33.754 32.600 0.036 0.000 1.687 194 M HN 0.416 nan 8.290 nan 0.000 0.445 195 P HA 0.318 nan 4.420 nan 0.000 0.278 195 P C -0.963 176.344 177.300 0.013 0.000 1.258 195 P CA -0.357 62.733 63.100 -0.018 0.000 0.811 195 P CB 1.055 32.746 31.700 -0.015 0.000 1.063 196 D N -0.127 120.261 120.400 -0.020 0.000 2.451 196 D HA 0.133 4.772 4.640 -0.001 0.000 0.259 196 D C 0.271 176.595 176.300 0.041 0.000 1.201 196 D CA -0.132 53.852 54.000 -0.027 0.000 1.028 196 D CB 0.164 40.873 40.800 -0.152 0.000 1.095 196 D HN 0.436 nan 8.370 nan 0.000 0.539 197 W N 1.261 122.577 121.300 0.027 0.000 2.112 197 W HA 0.260 4.920 4.660 -0.001 0.000 0.349 197 W C -0.139 176.391 176.519 0.019 0.000 1.289 197 W CA -0.185 57.141 57.345 -0.032 0.000 1.256 197 W CB -0.228 29.153 29.460 -0.131 0.000 1.148 197 W HN 0.439 nan 8.180 nan 0.000 0.590 198 H N -0.760 118.287 119.070 -0.038 0.000 2.932 198 H HA 0.508 5.063 4.556 -0.001 0.000 0.307 198 H C -2.060 173.247 175.328 -0.034 0.000 1.391 198 H CA -1.354 54.487 56.048 -0.344 0.000 1.130 198 H CB 0.577 30.177 29.762 -0.271 0.000 1.836 198 H HN 0.448 nan 8.280 nan 0.000 0.522 199 F N 0.091 120.150 119.950 0.181 0.000 2.483 199 F HA 0.637 5.163 4.527 -0.001 0.000 0.329 199 F C 0.338 176.144 175.800 0.009 0.000 1.064 199 F CA -0.952 57.113 58.000 0.109 0.000 0.986 199 F CB 1.960 41.034 39.000 0.124 0.000 1.218 199 F HN 0.220 nan 8.300 nan 0.000 0.484 200 I N 2.001 122.670 120.570 0.164 0.000 2.500 200 I HA 0.208 4.377 4.170 -0.001 0.000 0.286 200 I C -0.943 175.053 176.117 -0.201 0.000 1.063 200 I CA -0.584 60.648 61.300 -0.112 0.000 1.062 200 I CB 1.879 39.747 38.000 -0.221 0.000 1.223 200 I HN 0.526 nan 8.210 nan 0.000 0.435 201 Q N 5.444 125.101 119.800 -0.237 0.000 2.230 201 Q HA 0.497 4.836 4.340 -0.001 0.000 0.253 201 Q C -1.015 174.821 176.000 -0.274 0.000 0.919 201 Q CA -0.511 55.200 55.803 -0.154 0.000 0.908 201 Q CB 1.960 30.629 28.738 -0.116 0.000 1.245 201 Q HN 0.566 nan 8.270 nan 0.000 0.437 202 H N 0.891 119.927 119.070 -0.057 0.000 2.865 202 H HA 0.512 5.068 4.556 -0.001 0.000 0.372 202 H C -0.994 174.323 175.328 -0.017 0.000 1.173 202 H CA -0.915 55.109 56.048 -0.039 0.000 1.147 202 H CB 2.311 32.053 29.762 -0.033 0.000 1.805 202 H HN 0.357 nan 8.280 nan 0.000 0.553 203 K N 2.013 122.504 120.400 0.151 0.000 2.601 203 K HA 0.310 4.629 4.320 -0.001 0.000 0.249 203 K C -2.050 174.619 176.600 0.114 0.000 0.966 203 K CA -0.659 55.694 56.287 0.111 0.000 0.827 203 K CB 1.559 34.108 32.500 0.081 0.000 1.178 203 K HN 0.317 nan 8.250 nan 0.000 0.437 204 L N 4.129 125.425 121.223 0.122 0.000 2.376 204 L HA 0.571 4.911 4.340 -0.001 0.000 0.275 204 L C -1.605 175.347 176.870 0.136 0.000 0.987 204 L CA -0.195 54.718 54.840 0.121 0.000 0.828 204 L CB 1.599 43.743 42.059 0.143 0.000 1.249 204 L HN 0.622 nan 8.230 nan 0.000 0.409 205 N N 4.046 122.798 118.700 0.086 0.000 2.269 205 N HA 0.501 5.240 4.740 -0.001 0.000 0.304 205 N C -1.449 174.107 175.510 0.077 0.000 1.072 205 N CA -0.663 52.433 53.050 0.077 0.000 0.802 205 N CB 2.898 41.410 38.487 0.042 0.000 1.348 205 N HN 0.581 nan 8.380 nan 0.000 0.484 206 R N 0.981 121.525 120.500 0.073 0.000 2.562 206 R HA 0.327 4.667 4.340 -0.001 0.000 0.298 206 R C -1.038 175.287 176.300 0.043 0.000 0.961 206 R CA -0.460 55.684 56.100 0.074 0.000 0.881 206 R CB 1.446 31.753 30.300 0.011 0.000 1.159 206 R HN 0.575 nan 8.270 nan 0.000 0.450 207 E N 3.376 123.626 120.200 0.083 0.000 2.244 207 E HA 0.106 4.455 4.350 -0.001 0.000 0.260 207 E C -1.664 174.996 176.600 0.101 0.000 0.884 207 E CA -0.679 55.757 56.400 0.060 0.000 0.777 207 E CB 1.488 31.224 29.700 0.059 0.000 1.197 207 E HN 0.679 nan 8.360 nan 0.000 0.416 208 D N 3.048 123.476 120.400 0.046 0.000 2.350 208 D HA 0.144 4.784 4.640 -0.001 0.000 0.249 208 D C -0.250 176.094 176.300 0.072 0.000 1.119 208 D CA -0.028 54.019 54.000 0.078 0.000 0.886 208 D CB 0.660 41.443 40.800 -0.029 0.000 1.195 208 D HN 0.358 nan 8.370 nan 0.000 0.437 209 R N 2.280 122.841 120.500 0.102 0.000 2.711 209 R HA 0.233 4.573 4.340 -0.001 0.000 0.350 209 R C -0.740 175.588 176.300 0.047 0.000 1.146 209 R CA -0.520 55.612 56.100 0.054 0.000 1.190 209 R CB 0.945 31.270 30.300 0.042 0.000 1.312 209 R HN 0.242 nan 8.270 nan 0.000 0.635 210 S N 1.450 117.178 115.700 0.046 0.000 2.562 210 S HA 0.175 4.644 4.470 -0.001 0.000 0.275 210 S C -0.014 174.591 174.600 0.009 0.000 1.281 210 S CA -0.483 57.738 58.200 0.033 0.000 1.045 210 S CB 1.005 64.223 63.200 0.029 0.000 0.962 210 S HN 0.393 nan 8.310 nan 0.000 0.503 211 D N 0.659 121.062 120.400 0.005 0.000 2.712 211 D HA 0.641 5.281 4.640 -0.001 0.000 0.252 211 D C 0.876 177.174 176.300 -0.004 0.000 1.123 211 D CA -0.658 53.341 54.000 -0.002 0.000 1.109 211 D CB 0.011 40.809 40.800 -0.002 0.000 1.313 211 D HN 0.344 nan 8.370 nan 0.000 0.629 212 A N -0.697 122.120 122.820 -0.006 0.000 2.019 212 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 212 A C 1.754 179.336 177.584 -0.003 0.000 1.164 212 A CA 1.304 53.337 52.037 -0.006 0.000 0.644 212 A CB -0.640 18.356 19.000 -0.006 0.000 0.805 212 A HN 0.493 nan 8.150 nan 0.000 0.449 213 K N -1.098 119.302 120.400 -0.001 0.000 2.262 213 K HA 0.112 4.431 4.320 -0.001 0.000 0.200 213 K C -0.271 176.331 176.600 0.003 0.000 1.049 213 K CA 0.428 56.716 56.287 0.001 0.000 0.979 213 K CB 0.161 32.661 32.500 0.001 0.000 0.773 213 K HN 0.373 nan 8.250 nan 0.000 0.474 214 N N 0.453 119.155 118.700 0.003 0.000 2.591 214 N HA 0.038 4.777 4.740 -0.001 0.000 0.263 214 N C -1.681 173.839 175.510 0.017 0.000 1.308 214 N CA -0.556 52.499 53.050 0.007 0.000 0.837 214 N CB 1.990 40.476 38.487 -0.001 0.000 1.548 214 N HN -0.053 nan 8.380 nan 0.000 0.493 215 Q N 1.552 121.372 119.800 0.034 0.000 2.331 215 Q HA 0.356 4.695 4.340 -0.001 0.000 0.257 215 Q C -1.216 174.856 176.000 0.119 0.000 0.957 215 Q CA -0.048 55.805 55.803 0.082 0.000 0.923 215 Q CB 0.512 29.302 28.738 0.088 0.000 1.212 215 Q HN 0.362 nan 8.270 nan 0.000 0.443 216 K N 3.648 124.137 120.400 0.147 0.000 2.512 216 K HA 0.664 4.983 4.320 -0.001 0.000 0.263 216 K C -1.608 175.141 176.600 0.247 0.000 0.966 216 K CA -0.795 55.524 56.287 0.052 0.000 0.851 216 K CB 1.731 34.200 32.500 -0.051 0.000 1.395 216 K HN 0.696 nan 8.250 nan 0.000 0.440 217 W N 0.046 121.276 121.300 -0.116 0.000 3.059 217 W HA 0.372 5.031 4.660 -0.002 0.000 0.329 217 W C -2.000 174.440 176.519 -0.131 0.000 1.246 217 W CA -0.803 56.476 57.345 -0.111 0.000 1.190 217 W CB 0.799 30.189 29.460 -0.116 0.000 1.423 217 W HN 0.560 nan 8.180 nan 0.000 0.571 218 Q N 1.861 121.737 119.800 0.126 0.000 2.377 218 Q HA 0.750 5.090 4.340 -0.001 0.000 0.271 218 Q C -1.718 174.337 176.000 0.090 0.000 1.077 218 Q CA -0.846 54.956 55.803 -0.002 0.000 0.820 218 Q CB 2.154 30.904 28.738 0.021 0.000 1.347 218 Q HN 0.739 nan 8.270 nan 0.000 0.444 219 L N 3.948 125.158 121.223 -0.022 0.000 2.354 219 L HA 0.630 4.969 4.340 -0.001 0.000 0.269 219 L C -0.723 176.085 176.870 -0.104 0.000 1.005 219 L CA -0.960 53.878 54.840 -0.004 0.000 0.819 219 L CB 2.046 44.094 42.059 -0.017 0.000 1.311 219 L HN 0.645 nan 8.230 nan 0.000 0.423 220 I N 2.023 122.521 120.570 -0.119 0.000 2.478 220 I HA 0.341 4.510 4.170 -0.001 0.000 0.287 220 I C -0.620 175.381 176.117 -0.193 0.000 1.042 220 I CA -0.319 60.803 61.300 -0.297 0.000 1.067 220 I CB 2.302 40.108 38.000 -0.324 0.000 1.233 220 I HN 0.627 nan 8.210 nan 0.000 0.431 221 E N 5.457 125.519 120.200 -0.229 0.000 2.256 221 E HA 0.439 4.788 4.350 -0.001 0.000 0.267 221 E C -1.592 174.995 176.600 -0.022 0.000 0.892 221 E CA -0.663 55.697 56.400 -0.066 0.000 0.775 221 E CB 1.907 31.600 29.700 -0.012 0.000 1.207 221 E HN 0.504 nan 8.360 nan 0.000 0.420 222 H N 1.543 120.588 119.070 -0.041 0.000 2.934 222 H HA 0.668 5.224 4.556 -0.001 0.000 0.340 222 H C -1.922 173.400 175.328 -0.010 0.000 1.008 222 H CA -0.403 55.629 56.048 -0.026 0.000 1.317 222 H CB 1.496 31.240 29.762 -0.031 0.000 1.670 222 H HN 0.574 nan 8.280 nan 0.000 0.516 223 A N 5.634 128.535 122.820 0.135 0.000 2.486 223 A HA 0.740 5.059 4.320 -0.001 0.000 0.300 223 A C -1.382 176.108 177.584 -0.156 0.000 1.048 223 A CA -0.597 51.364 52.037 -0.127 0.000 0.696 223 A CB 1.123 20.019 19.000 -0.174 0.000 1.278 223 A HN 0.540 nan 8.150 nan 0.000 0.405 224 I N 1.023 121.433 120.570 -0.266 0.000 2.686 224 I HA 0.596 4.765 4.170 -0.001 0.000 0.295 224 I C 0.287 176.228 176.117 -0.294 0.000 1.114 224 I CA -0.764 60.394 61.300 -0.237 0.000 1.038 224 I CB 2.262 40.143 38.000 -0.199 0.000 1.238 224 I HN 0.794 nan 8.210 nan 0.000 0.420 225 A N 4.005 126.587 122.820 -0.398 0.000 2.303 225 A HA 0.898 5.218 4.320 -0.001 0.000 0.317 225 A C -0.177 177.279 177.584 -0.215 0.000 1.149 225 A CA -0.211 51.566 52.037 -0.434 0.000 0.822 225 A CB 1.064 19.356 19.000 -1.181 0.000 1.131 225 A HN 0.831 nan 8.150 nan 0.000 0.493 226 S N 1.448 117.115 115.700 -0.054 0.000 2.636 226 S HA 0.748 5.217 4.470 -0.001 0.000 0.268 226 S C -0.751 173.878 174.600 0.049 0.000 1.159 226 S CA -1.022 57.176 58.200 -0.003 0.000 0.815 226 S CB 1.088 64.311 63.200 0.039 0.000 1.130 226 S HN 0.731 nan 8.310 nan 0.000 0.471 227 R N 0.403 120.902 120.500 -0.002 0.000 2.893 227 R HA 0.627 4.966 4.340 -0.001 0.000 0.223 227 R C 0.379 176.800 176.300 0.201 0.000 1.433 227 R CA -0.855 55.175 56.100 -0.116 0.000 1.063 227 R CB 0.809 30.969 30.300 -0.233 0.000 1.758 227 R HN 0.798 nan 8.270 nan 0.000 0.524 228 S N -0.040 115.804 115.700 0.241 0.000 2.568 228 S HA 0.098 4.567 4.470 -0.001 0.000 0.282 228 S C 1.059 175.789 174.600 0.216 0.000 1.338 228 S CA 0.304 58.754 58.200 0.417 0.000 1.045 228 S CB 0.750 64.188 63.200 0.397 0.000 0.873 228 S HN 0.560 nan 8.310 nan 0.000 0.516 229 A N 4.555 127.482 122.820 0.178 0.000 2.169 229 A HA 0.288 4.607 4.320 -0.001 0.000 0.212 229 A C 0.512 178.141 177.584 0.075 0.000 1.153 229 A CA 0.301 52.391 52.037 0.089 0.000 0.756 229 A CB -0.363 18.665 19.000 0.046 0.000 0.813 229 A HN 0.722 nan 8.150 nan 0.000 0.471 230 L N 1.865 123.147 121.223 0.098 0.000 2.312 230 L HA 0.348 4.688 4.340 -0.001 0.000 0.281 230 L C -1.404 175.508 176.870 0.070 0.000 1.070 230 L CA -1.795 53.091 54.840 0.076 0.000 0.805 230 L CB 0.364 42.472 42.059 0.083 0.000 1.174 230 L HN 0.210 nan 8.230 nan 0.000 0.434 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.124 63.100 0.041 0.000 0.800 231 P CB 0.000 31.718 31.700 0.030 0.000 0.726