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 2an1_1_B DATA FIRST_RESID 4 DATA SEQUENCE HFKCIGIVGH XXXXXXXTTH EMLYRWLCDQ GYEVIVEQQI AHELQLXNVP DATA SEQUENCE TGTLAEIGQQ ADLAVVVGGD GNMLGAARTL ARYDINVIGI NRGNLGFLTD DATA SEQUENCE LDPDNALQQL SDVLEGRYIS EKRFLLEAQV CQQDRQKRIS TAINEVVLHP DATA SEQUENCE GKVAHMIEFE VYIDETFAFS QRSDGLIIST PTGSTAYSLS AGGPILTPSL DATA SEQUENCE DAITLVPMFP HTLSARPLVI NSSSTIRLRF SHRRSDLEIS CDSQIALPIQ DATA SEQUENCE EGEDVLIRRC DYHLNLIHPK DYSYFNTLST KLGWSKKLF 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 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.074 175.328 -0.423 0.000 0.993 4 H CA 0.000 55.903 56.048 -0.241 0.000 1.023 4 H CB 0.000 29.727 29.762 -0.057 0.000 1.292 5 F N 1.572 121.701 119.950 0.297 0.000 2.480 5 F HA 0.552 5.079 4.527 0.000 0.000 0.329 5 F C 1.411 177.368 175.800 0.262 0.000 1.091 5 F CA -0.793 57.322 58.000 0.191 0.000 0.972 5 F CB 2.413 41.429 39.000 0.027 0.000 1.150 5 F HN 0.717 nan 8.300 nan 0.000 0.467 6 K N 0.596 121.202 120.400 0.344 0.000 2.380 6 K HA 0.249 4.569 4.320 0.000 0.000 0.200 6 K C -0.534 176.217 176.600 0.252 0.000 1.201 6 K CA 0.339 56.779 56.287 0.256 0.000 0.916 6 K CB 0.813 33.377 32.500 0.106 0.000 1.187 6 K HN 0.621 nan 8.250 nan 0.000 0.498 7 C N 2.841 122.247 119.300 0.177 0.000 2.364 7 C HA 0.616 5.076 4.460 0.000 0.000 0.324 7 C C -1.231 173.792 174.990 0.054 0.000 1.234 7 C CA -0.971 58.111 59.018 0.108 0.000 1.417 7 C CB -0.086 27.693 27.740 0.065 0.000 2.101 7 C HN 0.253 nan 8.230 nan 0.000 0.466 8 I N 5.683 126.260 120.570 0.012 0.000 2.406 8 I HA 0.481 4.651 4.170 0.000 0.000 0.290 8 I C 0.806 176.902 176.117 -0.034 0.000 0.999 8 I CA -0.125 61.133 61.300 -0.071 0.000 1.124 8 I CB 0.956 38.849 38.000 -0.177 0.000 1.289 8 I HN 0.877 nan 8.210 nan 0.000 0.441 9 G N 6.443 115.211 108.800 -0.054 0.000 2.389 9 G HA2 0.728 4.688 3.960 0.000 0.000 0.317 9 G HA3 0.728 4.688 3.960 0.000 0.000 0.317 9 G C -0.582 174.292 174.900 -0.043 0.000 1.137 9 G CA -0.456 44.622 45.100 -0.037 0.000 0.870 9 G HN 0.498 nan 8.290 nan 0.000 0.496 10 I N 1.732 122.293 120.570 -0.015 0.000 2.389 10 I HA 0.448 4.618 4.170 0.000 0.000 0.288 10 I C 0.059 176.146 176.117 -0.049 0.000 0.999 10 I CA -0.922 60.361 61.300 -0.028 0.000 1.129 10 I CB 1.732 39.746 38.000 0.022 0.000 1.288 10 I HN 0.388 nan 8.210 nan 0.000 0.444 11 V N 2.629 122.497 119.914 -0.078 0.000 3.141 11 V HA 1.104 5.224 4.120 0.000 0.000 0.312 11 V C -0.051 175.973 176.094 -0.116 0.000 1.157 11 V CA -0.331 61.911 62.300 -0.096 0.000 1.041 11 V CB 1.478 33.252 31.823 -0.081 0.000 1.071 11 V HN 1.106 nan 8.190 nan 0.000 0.441 12 G N 0.512 109.213 108.800 -0.164 0.000 2.555 12 G HA2 0.134 4.094 3.960 0.000 0.000 0.686 12 G HA3 0.134 4.094 3.960 0.000 0.000 0.686 12 G C -1.075 173.693 174.900 -0.221 0.000 1.275 12 G CA -0.246 44.769 45.100 -0.142 0.000 0.871 12 G HN 1.402 nan 8.290 nan 0.000 0.603 22 T N 2.064 116.713 114.554 0.158 0.000 2.674 22 T HA -0.106 4.244 4.350 0.000 0.000 0.265 22 T C 1.595 176.344 174.700 0.082 0.000 1.039 22 T CA 2.291 64.438 62.100 0.079 0.000 1.150 22 T CB -0.531 68.336 68.868 -0.001 0.000 0.864 22 T HN 0.636 nan 8.240 nan 0.000 0.427 23 H N 0.901 119.979 119.070 0.013 0.000 2.353 23 H HA 0.042 4.598 4.556 0.000 0.000 0.300 23 H C 2.336 177.705 175.328 0.069 0.000 1.090 23 H CA 1.428 57.493 56.048 0.028 0.000 1.327 23 H CB -0.329 29.436 29.762 0.004 0.000 1.383 23 H HN 0.455 nan 8.280 nan 0.000 0.508 24 E N 0.021 120.345 120.200 0.207 0.000 2.072 24 E HA -0.129 4.222 4.350 0.000 0.000 0.191 24 E C 2.099 178.805 176.600 0.176 0.000 0.985 24 E CA 0.768 57.264 56.400 0.159 0.000 0.801 24 E CB -0.022 29.738 29.700 0.099 0.000 0.750 24 E HN 0.348 nan 8.360 nan 0.000 0.452 25 M N 0.251 119.932 119.600 0.135 0.000 2.200 25 M HA -0.078 4.402 4.480 0.000 0.000 0.265 25 M C 2.106 178.498 176.300 0.154 0.000 1.066 25 M CA 0.782 56.156 55.300 0.123 0.000 1.127 25 M CB 0.119 32.757 32.600 0.062 0.000 1.379 25 M HN 0.234 nan 8.290 nan 0.000 0.420 26 L N -1.012 120.288 121.223 0.128 0.000 1.976 26 L HA -0.281 4.060 4.340 0.000 0.000 0.209 26 L C 2.468 179.472 176.870 0.224 0.000 1.071 26 L CA 1.810 56.729 54.840 0.132 0.000 0.746 26 L CB -0.616 41.476 42.059 0.055 0.000 0.890 26 L HN 0.308 nan 8.230 nan 0.000 0.432 27 Y N 0.720 121.086 120.300 0.109 0.000 2.097 27 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 27 Y C 2.817 178.789 175.900 0.121 0.000 1.152 27 Y CA 1.695 59.855 58.100 0.101 0.000 1.136 27 Y CB -0.203 38.302 38.460 0.075 0.000 0.975 27 Y HN 0.063 nan 8.280 nan 0.000 0.498 28 R N -0.989 119.584 120.500 0.121 0.000 2.081 28 R HA -0.240 4.100 4.340 0.000 0.000 0.235 28 R C 2.155 178.470 176.300 0.025 0.000 1.131 28 R CA 1.745 57.861 56.100 0.027 0.000 0.960 28 R CB -1.537 28.844 30.300 0.135 0.000 0.856 28 R HN 0.598 nan 8.270 nan 0.000 0.436 29 W N 1.711 122.985 121.300 -0.042 0.000 2.355 29 W HA -0.140 4.520 4.660 0.000 0.000 0.309 29 W C 1.927 178.434 176.519 -0.021 0.000 1.206 29 W CA 1.300 58.631 57.345 -0.023 0.000 1.284 29 W CB -0.379 29.078 29.460 -0.004 0.000 1.145 29 W HN -0.045 nan 8.180 nan 0.000 0.502 30 L N -0.427 120.886 121.223 0.150 0.000 2.046 30 L HA -0.304 4.036 4.340 0.000 0.000 0.208 30 L C 2.546 179.355 176.870 -0.101 0.000 1.077 30 L CA 1.584 56.443 54.840 0.031 0.000 0.747 30 L CB -1.206 40.906 42.059 0.087 0.000 0.896 30 L HN 0.067 nan 8.230 nan 0.000 0.432 31 C N -0.123 119.028 119.300 -0.248 0.000 2.432 31 C HA -0.165 4.295 4.460 0.000 0.000 0.277 31 C C 2.402 177.256 174.990 -0.227 0.000 1.249 31 C CA 0.622 59.473 59.018 -0.278 0.000 1.725 31 C CB -0.821 26.653 27.740 -0.444 0.000 2.028 31 C HN 0.549 nan 8.230 nan 0.000 0.477 32 D N 0.223 120.477 120.400 -0.243 0.000 2.178 32 D HA -0.110 4.530 4.640 0.000 0.000 0.201 32 D C 2.243 178.355 176.300 -0.313 0.000 0.980 32 D CA 1.011 54.866 54.000 -0.242 0.000 0.842 32 D CB -0.532 40.137 40.800 -0.218 0.000 0.948 32 D HN 0.540 nan 8.370 nan 0.000 0.472 33 Q N -0.574 118.970 119.800 -0.427 0.000 2.436 33 Q HA 0.072 4.412 4.340 0.000 0.000 0.209 33 Q C 1.325 177.046 176.000 -0.466 0.000 0.965 33 Q CA 0.904 56.428 55.803 -0.466 0.000 0.910 33 Q CB 0.510 28.936 28.738 -0.520 0.000 0.980 33 Q HN 0.397 nan 8.270 nan 0.000 0.491 34 G N 0.085 108.670 108.800 -0.359 0.000 2.141 34 G HA2 -0.258 3.702 3.960 0.000 0.000 0.231 34 G HA3 -0.258 3.702 3.960 0.000 0.000 0.231 34 G C -0.354 174.336 174.900 -0.351 0.000 0.984 34 G CA -0.220 44.680 45.100 -0.334 0.000 0.660 34 G HN 0.256 nan 8.290 nan 0.000 0.525 35 Y N 0.783 121.006 120.300 -0.127 0.000 2.336 35 Y HA 0.442 4.992 4.550 0.000 0.000 0.331 35 Y C 1.030 176.889 175.900 -0.069 0.000 1.211 35 Y CA -0.289 57.765 58.100 -0.076 0.000 1.346 35 Y CB 0.690 39.113 38.460 -0.061 0.000 1.271 35 Y HN 0.249 nan 8.280 nan 0.000 0.538 36 E N 2.362 122.642 120.200 0.133 0.000 2.220 36 E HA 0.289 4.640 4.350 0.000 0.000 0.272 36 E C -1.446 175.210 176.600 0.094 0.000 1.099 36 E CA -0.237 56.211 56.400 0.080 0.000 0.907 36 E CB 0.354 30.091 29.700 0.063 0.000 1.022 36 E HN 0.408 nan 8.360 nan 0.000 0.428 37 V N 6.875 126.837 119.914 0.081 0.000 2.435 37 V HA 0.415 4.535 4.120 0.000 0.000 0.290 37 V C 0.099 176.279 176.094 0.144 0.000 1.030 37 V CA -0.737 61.626 62.300 0.105 0.000 0.881 37 V CB 1.487 33.358 31.823 0.080 0.000 0.983 37 V HN 0.665 nan 8.190 nan 0.000 0.445 38 I N 4.820 125.451 120.570 0.102 0.000 2.465 38 I HA 0.670 4.840 4.170 0.000 0.000 0.291 38 I C -1.145 175.007 176.117 0.058 0.000 1.014 38 I CA -0.544 60.800 61.300 0.072 0.000 1.093 38 I CB 1.909 39.922 38.000 0.022 0.000 1.267 38 I HN 0.382 nan 8.210 nan 0.000 0.431 39 V N 6.641 126.576 119.914 0.036 0.000 2.555 39 V HA 0.317 4.437 4.120 0.000 0.000 0.302 39 V C 0.050 176.129 176.094 -0.025 0.000 1.038 39 V CA -0.718 61.584 62.300 0.004 0.000 0.887 39 V CB 1.696 33.491 31.823 -0.047 0.000 0.991 39 V HN 0.746 nan 8.190 nan 0.000 0.434 40 E N 2.504 122.681 120.200 -0.038 0.000 2.502 40 E HA -0.032 4.318 4.350 0.000 0.000 0.261 40 E C 0.987 177.562 176.600 -0.041 0.000 0.974 40 E CA 0.223 56.591 56.400 -0.054 0.000 0.936 40 E CB 0.593 30.237 29.700 -0.093 0.000 0.926 40 E HN 0.648 nan 8.360 nan 0.000 0.459 41 Q N 2.327 122.108 119.800 -0.032 0.000 2.096 41 Q HA -0.294 4.047 4.340 0.000 0.000 0.208 41 Q C 1.970 177.981 176.000 0.018 0.000 0.993 41 Q CA 1.821 57.613 55.803 -0.019 0.000 0.862 41 Q CB -0.005 28.712 28.738 -0.035 0.000 0.915 41 Q HN 0.636 nan 8.270 nan 0.000 0.416 42 Q N 0.463 120.278 119.800 0.026 0.000 1.985 42 Q HA -0.207 4.134 4.340 0.000 0.000 0.207 42 Q C 2.252 178.285 176.000 0.055 0.000 0.996 42 Q CA 1.879 57.730 55.803 0.080 0.000 0.851 42 Q CB -0.827 27.998 28.738 0.146 0.000 0.921 42 Q HN 0.621 nan 8.270 nan 0.000 0.418 43 I N -1.581 118.988 120.570 -0.002 0.000 2.700 43 I HA -0.032 4.138 4.170 0.000 0.000 0.261 43 I C 2.213 178.315 176.117 -0.026 0.000 1.219 43 I CA 1.160 62.459 61.300 -0.003 0.000 1.463 43 I CB -0.502 37.540 38.000 0.071 0.000 1.092 43 I HN 0.003 nan 8.210 nan 0.000 0.452 44 A N 0.492 123.300 122.820 -0.020 0.000 1.970 44 A HA -0.138 4.183 4.320 0.000 0.000 0.216 44 A C 2.114 179.703 177.584 0.010 0.000 1.170 44 A CA 1.529 53.540 52.037 -0.043 0.000 0.645 44 A CB -0.731 18.242 19.000 -0.046 0.000 0.816 44 A HN 0.570 nan 8.150 nan 0.000 0.447 45 H N -1.094 117.945 119.070 -0.053 0.000 2.557 45 H HA 0.243 4.799 4.556 0.000 0.000 0.281 45 H C 1.749 177.058 175.328 -0.032 0.000 0.990 45 H CA 0.906 56.931 56.048 -0.038 0.000 1.278 45 H CB 0.324 30.071 29.762 -0.024 0.000 1.451 45 H HN 0.508 nan 8.280 nan 0.000 0.516 46 E N -0.055 120.177 120.200 0.053 0.000 2.274 46 E HA -0.042 4.308 4.350 0.000 0.000 0.194 46 E C 1.153 177.717 176.600 -0.060 0.000 0.996 46 E CA 0.741 57.144 56.400 0.005 0.000 0.840 46 E CB 0.370 30.096 29.700 0.044 0.000 0.772 46 E HN 0.466 nan 8.360 nan 0.000 0.491 47 L N -0.182 120.991 121.223 -0.084 0.000 2.609 47 L HA 0.071 4.411 4.340 0.000 0.000 0.230 47 L C 0.198 177.002 176.870 -0.109 0.000 1.087 47 L CA -0.118 54.657 54.840 -0.109 0.000 0.874 47 L CB 0.452 42.428 42.059 -0.139 0.000 1.114 47 L HN -0.056 nan 8.230 nan 0.000 0.488 48 Q N 1.072 120.793 119.800 -0.132 0.000 2.451 48 Q HA -0.189 4.151 4.340 0.000 0.000 0.305 48 Q C -0.251 175.687 176.000 -0.105 0.000 1.345 48 Q CA 0.562 56.274 55.803 -0.152 0.000 0.854 48 Q CB -2.005 26.628 28.738 -0.176 0.000 1.162 48 Q HN 0.306 nan 8.270 nan 0.000 0.440 52 V N 0.045 119.965 119.914 0.010 0.000 3.012 52 V HA 0.552 4.672 4.120 0.000 0.000 0.307 52 V C -2.726 173.385 176.094 0.028 0.000 1.166 52 V CA -1.234 61.082 62.300 0.026 0.000 0.974 52 V CB 1.705 33.467 31.823 -0.101 0.000 1.040 52 V HN 0.661 nan 8.190 nan 0.000 0.428 53 P HA 0.292 nan 4.420 nan 0.000 0.263 53 P C -0.535 176.778 177.300 0.021 0.000 1.195 53 P CA 0.427 63.550 63.100 0.038 0.000 0.762 53 P CB 0.242 31.975 31.700 0.055 0.000 0.799 54 T N 0.262 114.815 114.554 -0.001 0.000 2.940 54 T HA 0.877 5.227 4.350 0.000 0.000 0.288 54 T C -0.097 174.589 174.700 -0.022 0.000 1.045 54 T CA -0.873 61.218 62.100 -0.015 0.000 1.018 54 T CB 2.207 71.061 68.868 -0.023 0.000 1.151 54 T HN 0.457 nan 8.240 nan 0.000 0.529 55 G N 0.368 109.150 108.800 -0.031 0.000 2.579 55 G HA2 0.542 4.502 3.960 0.000 0.000 0.292 55 G HA3 0.542 4.502 3.960 0.000 0.000 0.292 55 G C -0.367 174.507 174.900 -0.044 0.000 1.484 55 G CA -0.274 44.802 45.100 -0.041 0.000 0.813 55 G HN 1.077 nan 8.290 nan 0.000 0.515 56 T N -0.714 113.813 114.554 -0.044 0.000 2.766 56 T HA 0.328 4.678 4.350 0.000 0.000 0.295 56 T C 1.628 176.298 174.700 -0.051 0.000 1.024 56 T CA -0.174 61.904 62.100 -0.037 0.000 1.018 56 T CB 1.045 69.898 68.868 -0.025 0.000 1.002 56 T HN 0.641 nan 8.240 nan 0.000 0.532 57 L N 1.524 122.726 121.223 -0.035 0.000 2.013 57 L HA 0.022 4.363 4.340 0.000 0.000 0.212 57 L C 2.854 179.683 176.870 -0.069 0.000 1.073 57 L CA 2.479 57.296 54.840 -0.039 0.000 0.753 57 L CB -1.584 40.474 42.059 -0.002 0.000 0.890 57 L HN 0.958 nan 8.230 nan 0.000 0.432 58 A N -1.029 121.765 122.820 -0.043 0.000 1.902 58 A HA -0.241 4.079 4.320 0.000 0.000 0.217 58 A C 2.152 179.566 177.584 -0.283 0.000 1.181 58 A CA 1.863 53.850 52.037 -0.082 0.000 0.623 58 A CB -0.620 18.407 19.000 0.044 0.000 0.818 58 A HN 0.606 nan 8.150 nan 0.000 0.443 59 E N -0.393 119.705 120.200 -0.170 0.000 2.077 59 E HA -0.143 4.207 4.350 0.000 0.000 0.193 59 E C 1.865 178.342 176.600 -0.205 0.000 0.989 59 E CA 1.220 57.517 56.400 -0.171 0.000 0.800 59 E CB -0.292 29.352 29.700 -0.094 0.000 0.746 59 E HN 0.705 nan 8.360 nan 0.000 0.452 60 I N 0.940 121.405 120.570 -0.176 0.000 2.252 60 I HA -0.178 3.992 4.170 0.000 0.000 0.245 60 I C 2.565 178.545 176.117 -0.228 0.000 1.102 60 I CA 1.096 62.304 61.300 -0.154 0.000 1.385 60 I CB -0.554 37.386 38.000 -0.100 0.000 1.064 60 I HN 0.167 nan 8.210 nan 0.000 0.414 61 G N 0.155 108.738 108.800 -0.362 0.000 2.476 61 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 61 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 61 G C 1.567 176.050 174.900 -0.696 0.000 1.164 61 G CA 0.678 45.443 45.100 -0.559 0.000 0.768 61 G HN 0.423 nan 8.290 nan 0.000 0.560 62 Q N -0.506 118.808 119.800 -0.809 0.000 2.119 62 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 62 Q C 2.725 178.617 176.000 -0.180 0.000 0.972 62 Q CA 1.367 56.916 55.803 -0.425 0.000 0.847 62 Q CB -0.077 28.482 28.738 -0.299 0.000 0.903 62 Q HN 0.600 nan 8.270 nan 0.000 0.433 63 Q N -0.287 119.418 119.800 -0.160 0.000 2.259 63 Q HA 0.178 4.519 4.340 0.000 0.000 0.201 63 Q C 0.208 176.183 176.000 -0.041 0.000 0.938 63 Q CA 0.316 56.074 55.803 -0.076 0.000 0.872 63 Q CB 0.423 29.122 28.738 -0.064 0.000 0.971 63 Q HN 0.158 nan 8.270 nan 0.000 0.494 64 A N 0.920 123.709 122.820 -0.053 0.000 2.293 64 A HA 0.145 4.465 4.320 0.000 0.000 0.302 64 A C -0.074 177.521 177.584 0.019 0.000 1.119 64 A CA -0.523 51.506 52.037 -0.013 0.000 0.823 64 A CB 0.504 19.484 19.000 -0.033 0.000 1.097 64 A HN 0.084 nan 8.150 nan 0.000 0.491 65 D N -0.340 120.104 120.400 0.074 0.000 2.249 65 D HA 0.102 4.742 4.640 0.000 0.000 0.205 65 D C -0.165 176.223 176.300 0.148 0.000 0.962 65 D CA 1.060 55.151 54.000 0.151 0.000 0.860 65 D CB 0.220 41.180 40.800 0.266 0.000 0.955 65 D HN 0.284 nan 8.370 nan 0.000 0.505 66 L N -0.079 121.157 121.223 0.022 0.000 2.482 66 L HA 0.572 4.913 4.340 0.000 0.000 0.263 66 L C -1.858 174.928 176.870 -0.141 0.000 0.957 66 L CA -0.875 53.885 54.840 -0.134 0.000 0.836 66 L CB 2.115 43.905 42.059 -0.449 0.000 1.324 66 L HN -0.161 nan 8.230 nan 0.000 0.406 67 A N 4.340 127.077 122.820 -0.137 0.000 2.318 67 A HA 0.781 5.101 4.320 0.000 0.000 0.324 67 A C -1.233 176.263 177.584 -0.147 0.000 1.170 67 A CA -0.555 51.410 52.037 -0.120 0.000 0.810 67 A CB 1.361 20.311 19.000 -0.083 0.000 1.198 67 A HN 0.527 nan 8.150 nan 0.000 0.484 68 V N 3.489 123.319 119.914 -0.140 0.000 2.350 68 V HA 0.322 4.442 4.120 0.000 0.000 0.276 68 V C -0.104 175.918 176.094 -0.120 0.000 1.028 68 V CA -0.482 61.732 62.300 -0.143 0.000 0.860 68 V CB 1.222 32.958 31.823 -0.146 0.000 0.990 68 V HN 0.602 nan 8.190 nan 0.000 0.453 69 V N 6.256 126.102 119.914 -0.113 0.000 2.383 69 V HA 0.411 4.531 4.120 0.000 0.000 0.275 69 V C 0.158 176.182 176.094 -0.116 0.000 1.036 69 V CA -0.525 61.716 62.300 -0.099 0.000 0.889 69 V CB 1.600 33.382 31.823 -0.069 0.000 0.985 69 V HN 0.744 nan 8.190 nan 0.000 0.459 70 V N 2.426 122.251 119.914 -0.147 0.000 2.532 70 V HA 1.005 5.126 4.120 0.000 0.000 0.295 70 V C 0.873 176.905 176.094 -0.103 0.000 1.041 70 V CA 0.406 62.589 62.300 -0.194 0.000 0.926 70 V CB 0.875 32.433 31.823 -0.441 0.000 0.992 70 V HN 1.373 nan 8.190 nan 0.000 0.457 71 G N 1.261 110.020 108.800 -0.068 0.000 2.192 71 G HA2 0.408 4.368 3.960 0.000 0.000 0.193 71 G HA3 0.408 4.368 3.960 0.000 0.000 0.193 71 G C 1.209 176.113 174.900 0.007 0.000 0.999 71 G CA 0.136 45.235 45.100 -0.002 0.000 0.659 71 G HN 2.937 nan 8.290 nan 0.000 0.503 72 G N -0.647 108.147 108.800 -0.010 0.000 2.498 72 G HA2 0.208 4.168 3.960 0.000 0.000 0.651 72 G HA3 0.208 4.168 3.960 0.000 0.000 0.651 72 G C 0.148 175.053 174.900 0.009 0.000 1.284 72 G CA 0.534 45.633 45.100 -0.002 0.000 0.950 72 G HN 0.409 nan 8.290 nan 0.000 0.511 73 D N -0.025 120.386 120.400 0.019 0.000 2.182 73 D HA -0.052 4.588 4.640 0.000 0.000 0.201 73 D C 2.508 178.829 176.300 0.036 0.000 0.986 73 D CA 2.425 56.447 54.000 0.037 0.000 0.847 73 D CB -0.673 40.164 40.800 0.061 0.000 0.942 73 D HN 0.757 nan 8.370 nan 0.000 0.467 74 G N 0.459 109.279 108.800 0.032 0.000 2.402 74 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 74 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 74 G C 1.678 176.602 174.900 0.040 0.000 1.162 74 G CA 0.301 45.420 45.100 0.033 0.000 0.777 74 G HN 0.179 nan 8.290 nan 0.000 0.539 75 N N 0.098 118.825 118.700 0.044 0.000 2.166 75 N HA -0.090 4.650 4.740 0.000 0.000 0.186 75 N C 2.078 177.605 175.510 0.028 0.000 1.019 75 N CA 1.194 54.274 53.050 0.049 0.000 0.856 75 N CB -0.296 38.216 38.487 0.041 0.000 0.993 75 N HN 0.255 nan 8.380 nan 0.000 0.426 76 M N 1.015 120.625 119.600 0.018 0.000 2.117 76 M HA -0.040 4.440 4.480 0.000 0.000 0.262 76 M C 1.715 178.028 176.300 0.022 0.000 1.065 76 M CA 1.229 56.536 55.300 0.012 0.000 1.114 76 M CB -0.477 32.131 32.600 0.013 0.000 1.361 76 M HN 0.049 nan 8.290 nan 0.000 0.408 77 L N -1.109 120.132 121.223 0.029 0.000 1.994 77 L HA -0.108 4.232 4.340 0.000 0.000 0.208 77 L C 2.545 179.437 176.870 0.035 0.000 1.071 77 L CA 1.441 56.299 54.840 0.030 0.000 0.745 77 L CB -1.955 40.120 42.059 0.027 0.000 0.892 77 L HN 0.503 nan 8.230 nan 0.000 0.431 78 G N -0.205 108.619 108.800 0.041 0.000 2.446 78 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 78 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 78 G C 1.775 176.703 174.900 0.046 0.000 1.168 78 G CA 1.009 46.139 45.100 0.049 0.000 0.771 78 G HN 0.482 nan 8.290 nan 0.000 0.551 79 A N 1.072 123.912 122.820 0.034 0.000 1.902 79 A HA 0.263 4.583 4.320 0.000 0.000 0.217 79 A C 2.824 180.428 177.584 0.034 0.000 1.181 79 A CA 2.331 54.381 52.037 0.023 0.000 0.623 79 A CB -0.783 18.216 19.000 -0.001 0.000 0.818 79 A HN 0.842 nan 8.150 nan 0.000 0.443 80 A N -0.300 122.540 122.820 0.034 0.000 1.902 80 A HA -0.148 4.172 4.320 0.000 0.000 0.217 80 A C 2.227 179.853 177.584 0.071 0.000 1.181 80 A CA 1.452 53.515 52.037 0.044 0.000 0.623 80 A CB -0.468 18.553 19.000 0.034 0.000 0.818 80 A HN 0.540 nan 8.150 nan 0.000 0.443 81 R N -1.020 119.523 120.500 0.072 0.000 2.105 81 R HA -0.100 4.240 4.340 0.000 0.000 0.239 81 R C 2.139 178.501 176.300 0.103 0.000 1.135 81 R CA 1.905 58.065 56.100 0.101 0.000 0.967 81 R CB -0.530 29.819 30.300 0.082 0.000 0.861 81 R HN 0.544 nan 8.270 nan 0.000 0.442 82 T N 1.027 115.628 114.554 0.078 0.000 2.852 82 T HA 0.059 4.409 4.350 0.000 0.000 0.256 82 T C 1.825 176.590 174.700 0.109 0.000 1.038 82 T CA 0.639 62.786 62.100 0.079 0.000 1.141 82 T CB -0.001 68.923 68.868 0.094 0.000 0.869 82 T HN 0.092 nan 8.240 nan 0.000 0.439 83 L N 1.220 122.513 121.223 0.116 0.000 2.201 83 L HA 0.010 4.351 4.340 0.000 0.000 0.212 83 L C 2.969 179.900 176.870 0.101 0.000 1.105 83 L CA 0.731 55.664 54.840 0.155 0.000 0.775 83 L CB -0.719 41.384 42.059 0.074 0.000 0.913 83 L HN 0.227 nan 8.230 nan 0.000 0.440 84 A N 0.583 123.440 122.820 0.061 0.000 2.032 84 A HA -0.214 4.106 4.320 0.000 0.000 0.221 84 A C 2.328 179.830 177.584 -0.137 0.000 1.165 84 A CA 1.422 53.500 52.037 0.069 0.000 0.645 84 A CB -0.487 18.658 19.000 0.242 0.000 0.807 84 A HN 0.403 nan 8.150 nan 0.000 0.453 85 R N -2.166 118.032 120.500 -0.503 0.000 2.285 85 R HA 0.021 4.362 4.340 0.000 0.000 0.213 85 R C -0.477 175.261 176.300 -0.937 0.000 1.068 85 R CA 0.506 55.957 56.100 -1.082 0.000 1.004 85 R CB -0.151 29.372 30.300 -1.294 0.000 0.873 85 R HN 0.626 nan 8.270 nan 0.000 0.467 86 Y N -0.637 119.551 120.300 -0.187 0.000 2.598 86 Y HA 0.075 4.625 4.550 0.000 0.000 0.340 86 Y C 0.917 176.767 175.900 -0.084 0.000 1.038 86 Y CA -1.709 56.321 58.100 -0.118 0.000 1.100 86 Y CB 0.793 39.201 38.460 -0.087 0.000 1.281 86 Y HN -0.073 nan 8.280 nan 0.000 0.488 87 D N -0.160 120.313 120.400 0.122 0.000 2.378 87 D HA -0.091 4.549 4.640 0.000 0.000 0.227 87 D C 0.412 176.761 176.300 0.083 0.000 1.012 87 D CA 0.365 54.409 54.000 0.073 0.000 0.905 87 D CB -0.323 40.522 40.800 0.074 0.000 0.895 87 D HN 0.493 nan 8.370 nan 0.000 0.532 88 I N 0.816 121.441 120.570 0.091 0.000 2.752 88 I HA -0.064 4.106 4.170 0.000 0.000 0.287 88 I C 0.033 176.178 176.117 0.047 0.000 1.188 88 I CA -0.196 61.142 61.300 0.063 0.000 1.427 88 I CB 0.323 38.345 38.000 0.037 0.000 1.365 88 I HN -0.082 nan 8.210 nan 0.000 0.585 89 N N 6.101 124.824 118.700 0.038 0.000 2.524 89 N HA 0.369 5.109 4.740 0.000 0.000 0.283 89 N C -1.097 174.363 175.510 -0.083 0.000 1.142 89 N CA -0.302 52.741 53.050 -0.013 0.000 0.984 89 N CB 1.933 40.422 38.487 0.003 0.000 1.155 89 N HN 0.282 nan 8.380 nan 0.000 0.467 90 V N 2.477 122.324 119.914 -0.111 0.000 2.709 90 V HA 0.572 4.692 4.120 0.000 0.000 0.308 90 V C -0.127 175.866 176.094 -0.169 0.000 1.062 90 V CA -0.767 61.460 62.300 -0.122 0.000 0.901 90 V CB 2.183 33.965 31.823 -0.069 0.000 1.003 90 V HN 0.562 nan 8.190 nan 0.000 0.425 91 I N 2.026 122.494 120.570 -0.169 0.000 2.827 91 I HA 0.861 5.031 4.170 0.000 0.000 0.298 91 I C -0.111 175.931 176.117 -0.126 0.000 1.235 91 I CA -0.213 60.988 61.300 -0.166 0.000 1.021 91 I CB 2.364 40.241 38.000 -0.205 0.000 1.259 91 I HN 0.790 nan 8.210 nan 0.000 0.427 92 G N 6.458 115.201 108.800 -0.095 0.000 2.519 92 G HA2 0.675 4.635 3.960 0.000 0.000 0.307 92 G HA3 0.675 4.635 3.960 0.000 0.000 0.307 92 G C -1.322 173.533 174.900 -0.074 0.000 1.266 92 G CA -0.636 44.417 45.100 -0.078 0.000 0.970 92 G HN 0.517 nan 8.290 nan 0.000 0.481 93 I N 1.606 122.126 120.570 -0.083 0.000 2.353 93 I HA 0.199 4.369 4.170 0.000 0.000 0.293 93 I C 0.171 176.253 176.117 -0.060 0.000 0.992 93 I CA -0.907 60.344 61.300 -0.081 0.000 1.268 93 I CB 1.614 39.550 38.000 -0.106 0.000 1.387 93 I HN 0.683 nan 8.210 nan 0.000 0.478 94 N N 4.885 123.555 118.700 -0.050 0.000 2.364 94 N HA 0.171 4.911 4.740 0.000 0.000 0.264 94 N C 0.470 175.958 175.510 -0.037 0.000 1.263 94 N CA -0.650 52.376 53.050 -0.041 0.000 0.959 94 N CB 0.511 38.971 38.487 -0.045 0.000 1.204 94 N HN 0.331 nan 8.380 nan 0.000 0.550 95 R N -1.592 118.891 120.500 -0.029 0.000 2.325 95 R HA 0.264 4.604 4.340 0.000 0.000 0.214 95 R C 0.732 177.017 176.300 -0.024 0.000 0.961 95 R CA 0.621 56.709 56.100 -0.020 0.000 1.086 95 R CB -0.948 29.346 30.300 -0.010 0.000 1.037 95 R HN 0.957 nan 8.270 nan 0.000 0.493 96 G N -0.561 108.218 108.800 -0.034 0.000 2.339 96 G HA2 -0.296 3.664 3.960 0.000 0.000 0.209 96 G HA3 -0.296 3.664 3.960 0.000 0.000 0.209 96 G C -0.375 174.499 174.900 -0.044 0.000 1.015 96 G CA -0.138 44.941 45.100 -0.036 0.000 0.635 96 G HN 0.542 nan 8.290 nan 0.000 0.499 97 N N 0.935 119.605 118.700 -0.049 0.000 2.443 97 N HA 0.658 5.398 4.740 0.000 0.000 0.295 97 N C -0.168 175.288 175.510 -0.090 0.000 1.076 97 N CA -0.919 52.091 53.050 -0.067 0.000 0.919 97 N CB 1.831 40.281 38.487 -0.062 0.000 1.176 97 N HN 0.203 nan 8.380 nan 0.000 0.487 98 L N 1.087 122.236 121.223 -0.122 0.000 2.485 98 L HA 0.382 4.723 4.340 0.000 0.000 0.275 98 L C 0.775 177.517 176.870 -0.214 0.000 1.207 98 L CA 0.750 55.496 54.840 -0.155 0.000 0.855 98 L CB -0.081 41.865 42.059 -0.189 0.000 1.114 98 L HN 0.889 nan 8.230 nan 0.000 0.485 99 G N 2.804 111.495 108.800 -0.181 0.000 2.511 99 G HA2 0.402 4.362 3.960 0.000 0.000 0.318 99 G HA3 0.402 4.362 3.960 0.000 0.000 0.318 99 G C 0.117 174.894 174.900 -0.205 0.000 1.210 99 G CA -0.456 44.539 45.100 -0.175 0.000 0.969 99 G HN 0.540 nan 8.290 nan 0.000 0.484 100 F N -0.557 119.399 119.950 0.010 0.000 2.325 100 F HA 0.142 4.669 4.527 0.000 0.000 0.299 100 F C 2.176 178.030 175.800 0.090 0.000 1.090 100 F CA 0.952 58.980 58.000 0.045 0.000 1.392 100 F CB 0.127 39.144 39.000 0.030 0.000 1.053 100 F HN 0.143 nan 8.300 nan 0.000 0.521 101 L N -0.939 120.404 121.223 0.200 0.000 2.817 101 L HA 0.179 4.520 4.340 0.000 0.000 0.248 101 L C 0.252 177.162 176.870 0.067 0.000 1.133 101 L CA 0.082 55.000 54.840 0.131 0.000 0.935 101 L CB 0.144 42.260 42.059 0.095 0.000 1.266 101 L HN -0.038 nan 8.230 nan 0.000 0.535 102 T N -4.541 110.042 114.554 0.048 0.000 2.893 102 T HA 0.278 4.629 4.350 0.000 0.000 0.324 102 T C 0.133 174.840 174.700 0.011 0.000 1.082 102 T CA -0.733 61.372 62.100 0.009 0.000 0.983 102 T CB 1.194 70.056 68.868 -0.010 0.000 1.005 102 T HN -0.108 nan 8.240 nan 0.000 0.475 103 D N 2.203 122.619 120.400 0.027 0.000 2.305 103 D HA 0.105 4.745 4.640 0.000 0.000 0.206 103 D C 0.741 177.049 176.300 0.015 0.000 0.974 103 D CA 0.343 54.378 54.000 0.059 0.000 0.871 103 D CB 0.326 41.195 40.800 0.114 0.000 0.947 103 D HN 0.527 nan 8.370 nan 0.000 0.516 104 L N 1.592 122.801 121.223 -0.023 0.000 2.305 104 L HA 0.202 4.542 4.340 0.000 0.000 0.281 104 L C 0.333 177.171 176.870 -0.053 0.000 1.085 104 L CA -0.747 54.065 54.840 -0.047 0.000 0.813 104 L CB 0.925 42.936 42.059 -0.079 0.000 1.157 104 L HN -0.215 nan 8.230 nan 0.000 0.436 105 D N 4.924 125.292 120.400 -0.053 0.000 2.389 105 D HA 0.094 4.734 4.640 0.000 0.000 0.247 105 D C -1.393 174.868 176.300 -0.066 0.000 1.128 105 D CA -1.294 52.674 54.000 -0.055 0.000 0.884 105 D CB 1.248 42.019 40.800 -0.049 0.000 1.194 105 D HN 0.247 nan 8.370 nan 0.000 0.441 106 P HA -0.124 nan 4.420 nan 0.000 0.218 106 P C 0.347 177.609 177.300 -0.063 0.000 1.149 106 P CA 0.923 63.986 63.100 -0.062 0.000 0.817 106 P CB 0.327 32.000 31.700 -0.044 0.000 0.785 107 D N 0.285 120.652 120.400 -0.054 0.000 2.123 107 D HA -0.088 4.552 4.640 0.000 0.000 0.200 107 D C 1.213 177.473 176.300 -0.068 0.000 0.976 107 D CA 1.214 55.183 54.000 -0.051 0.000 0.831 107 D CB -0.591 40.186 40.800 -0.039 0.000 0.974 107 D HN 0.353 nan 8.370 nan 0.000 0.469 108 N N -0.057 118.597 118.700 -0.077 0.000 2.467 108 N HA 0.256 4.996 4.740 0.000 0.000 0.278 108 N C 0.883 176.313 175.510 -0.133 0.000 1.306 108 N CA -0.055 52.936 53.050 -0.098 0.000 0.905 108 N CB 0.427 38.870 38.487 -0.073 0.000 1.236 108 N HN -0.082 nan 8.380 nan 0.000 0.509 109 A N 0.988 123.721 122.820 -0.146 0.000 1.948 109 A HA -0.092 4.228 4.320 0.000 0.000 0.220 109 A C 2.137 179.560 177.584 -0.268 0.000 1.177 109 A CA 0.987 52.920 52.037 -0.173 0.000 0.636 109 A CB -0.506 18.397 19.000 -0.161 0.000 0.815 109 A HN 0.374 nan 8.150 nan 0.000 0.449 110 L N -1.141 119.857 121.223 -0.375 0.000 2.056 110 L HA -0.236 4.104 4.340 0.000 0.000 0.207 110 L C 2.918 179.432 176.870 -0.593 0.000 1.078 110 L CA 1.827 56.248 54.840 -0.698 0.000 0.749 110 L CB -0.600 40.918 42.059 -0.901 0.000 0.901 110 L HN 0.621 nan 8.230 nan 0.000 0.433 111 Q N 0.077 119.681 119.800 -0.327 0.000 2.061 111 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 111 Q C 2.209 178.143 176.000 -0.110 0.000 0.984 111 Q CA 1.811 57.515 55.803 -0.165 0.000 0.846 111 Q CB 0.028 28.709 28.738 -0.095 0.000 0.902 111 Q HN 0.550 nan 8.270 nan 0.000 0.421 112 Q N -0.084 119.645 119.800 -0.118 0.000 2.079 112 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 112 Q C 2.196 178.156 176.000 -0.066 0.000 0.974 112 Q CA 1.154 56.918 55.803 -0.065 0.000 0.840 112 Q CB -0.127 28.574 28.738 -0.062 0.000 0.898 112 Q HN 0.312 nan 8.270 nan 0.000 0.430 113 L N 0.630 121.767 121.223 -0.144 0.000 2.042 113 L HA -0.198 4.142 4.340 0.000 0.000 0.210 113 L C 2.415 179.277 176.870 -0.014 0.000 1.076 113 L CA 1.833 56.592 54.840 -0.135 0.000 0.749 113 L CB -0.809 41.112 42.059 -0.229 0.000 0.893 113 L HN 0.116 nan 8.230 nan 0.000 0.432 114 S N -0.981 114.726 115.700 0.012 0.000 2.365 114 S HA -0.257 4.213 4.470 0.000 0.000 0.225 114 S C 1.857 176.576 174.600 0.199 0.000 1.039 114 S CA 1.816 60.172 58.200 0.260 0.000 1.033 114 S CB -0.473 62.889 63.200 0.270 0.000 0.887 114 S HN 0.589 nan 8.310 nan 0.000 0.447 115 D N 0.213 120.686 120.400 0.122 0.000 2.117 115 D HA -0.073 4.567 4.640 0.000 0.000 0.197 115 D C 2.108 178.513 176.300 0.176 0.000 0.987 115 D CA 1.322 55.400 54.000 0.131 0.000 0.829 115 D CB -0.312 40.544 40.800 0.094 0.000 0.961 115 D HN 0.312 nan 8.370 nan 0.000 0.460 116 V N 1.416 121.419 119.914 0.149 0.000 2.295 116 V HA -0.225 3.896 4.120 0.000 0.000 0.246 116 V C 2.659 178.926 176.094 0.288 0.000 1.049 116 V CA 1.134 63.554 62.300 0.200 0.000 1.024 116 V CB -0.435 31.393 31.823 0.008 0.000 0.648 116 V HN 0.200 nan 8.190 nan 0.000 0.447 117 L N -0.364 120.972 121.223 0.188 0.000 2.191 117 L HA -0.170 4.170 4.340 0.000 0.000 0.212 117 L C 2.397 179.519 176.870 0.420 0.000 1.103 117 L CA 1.285 56.310 54.840 0.308 0.000 0.769 117 L CB -0.434 41.757 42.059 0.220 0.000 0.908 117 L HN 0.344 nan 8.230 nan 0.000 0.438 118 E N -0.048 120.344 120.200 0.319 0.000 2.478 118 E HA -0.034 4.317 4.350 0.000 0.000 0.198 118 E C 1.407 178.154 176.600 0.245 0.000 1.046 118 E CA 0.785 57.337 56.400 0.254 0.000 0.870 118 E CB 0.121 29.936 29.700 0.192 0.000 0.818 118 E HN 0.407 nan 8.360 nan 0.000 0.527 119 G N 0.558 109.571 108.800 0.355 0.000 2.179 119 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 119 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 119 G C 0.078 175.050 174.900 0.121 0.000 0.990 119 G CA -0.080 45.193 45.100 0.287 0.000 0.646 119 G HN 0.170 nan 8.290 nan 0.000 0.517 120 R N 0.561 121.186 120.500 0.208 0.000 2.408 120 R HA 0.578 4.918 4.340 0.000 0.000 0.308 120 R C -0.217 176.221 176.300 0.230 0.000 1.210 120 R CA -0.220 55.953 56.100 0.122 0.000 1.115 120 R CB -0.095 30.273 30.300 0.114 0.000 1.127 120 R HN 0.657 nan 8.270 nan 0.000 0.523 121 Y N -1.126 119.234 120.300 0.100 0.000 2.656 121 Y HA 0.568 5.118 4.550 0.000 0.000 0.334 121 Y C -1.284 174.676 175.900 0.100 0.000 1.179 121 Y CA -1.590 56.571 58.100 0.102 0.000 1.050 121 Y CB 1.135 39.659 38.460 0.107 0.000 1.308 121 Y HN 0.075 nan 8.280 nan 0.000 0.456 122 I N 2.327 123.086 120.570 0.315 0.000 2.433 122 I HA 0.487 4.657 4.170 0.000 0.000 0.292 122 I C -0.486 175.802 176.117 0.285 0.000 1.001 122 I CA -0.742 60.701 61.300 0.240 0.000 1.119 122 I CB 2.108 40.264 38.000 0.261 0.000 1.289 122 I HN 0.640 nan 8.210 nan 0.000 0.438 123 S N 5.015 120.852 115.700 0.229 0.000 2.554 123 S HA 0.475 4.945 4.470 0.000 0.000 0.278 123 S C -0.489 174.172 174.600 0.102 0.000 1.242 123 S CA -0.589 57.709 58.200 0.163 0.000 1.051 123 S CB 1.351 64.663 63.200 0.188 0.000 0.986 123 S HN 0.606 nan 8.310 nan 0.000 0.502 124 E N 1.296 121.517 120.200 0.035 0.000 2.335 124 E HA 0.283 4.634 4.350 0.000 0.000 0.280 124 E C -1.592 175.025 176.600 0.028 0.000 0.918 124 E CA -0.647 55.785 56.400 0.053 0.000 0.765 124 E CB 1.159 30.937 29.700 0.130 0.000 1.218 124 E HN 0.446 nan 8.360 nan 0.000 0.425 125 K N 2.974 123.385 120.400 0.019 0.000 2.156 125 K HA 0.503 4.823 4.320 0.000 0.000 0.271 125 K C -0.514 176.115 176.600 0.047 0.000 0.995 125 K CA -0.949 55.351 56.287 0.021 0.000 0.890 125 K CB 1.234 33.617 32.500 -0.195 0.000 1.073 125 K HN 0.215 nan 8.250 nan 0.000 0.454 126 R N 2.510 123.063 120.500 0.088 0.000 2.534 126 R HA 0.301 4.641 4.340 0.000 0.000 0.301 126 R C -0.454 175.912 176.300 0.110 0.000 0.961 126 R CA -0.804 55.321 56.100 0.043 0.000 0.871 126 R CB 0.742 31.033 30.300 -0.015 0.000 1.170 126 R HN 0.598 nan 8.270 nan 0.000 0.446 127 F N 1.438 121.406 119.950 0.031 0.000 2.370 127 F HA 0.617 5.144 4.527 0.000 0.000 0.324 127 F C -0.810 174.987 175.800 -0.005 0.000 1.116 127 F CA -0.929 57.083 58.000 0.020 0.000 1.123 127 F CB 0.552 39.547 39.000 -0.007 0.000 1.238 127 F HN 0.223 nan 8.300 nan 0.000 0.536 128 L N 2.803 124.136 121.223 0.183 0.000 2.319 128 L HA 0.548 4.888 4.340 0.000 0.000 0.267 128 L C -0.529 176.437 176.870 0.159 0.000 1.011 128 L CA -0.727 54.135 54.840 0.036 0.000 0.818 128 L CB 1.860 43.908 42.059 -0.019 0.000 1.316 128 L HN 0.675 nan 8.230 nan 0.000 0.432 129 L N 0.922 122.191 121.223 0.076 0.000 2.343 129 L HA 0.518 4.858 4.340 0.000 0.000 0.275 129 L C -0.140 176.740 176.870 0.017 0.000 1.056 129 L CA -0.391 54.500 54.840 0.084 0.000 0.804 129 L CB 1.431 43.538 42.059 0.080 0.000 1.203 129 L HN 0.606 nan 8.230 nan 0.000 0.440 130 E N 1.834 122.036 120.200 0.003 0.000 2.165 130 E HA 0.608 4.958 4.350 0.000 0.000 0.266 130 E C -1.380 175.226 176.600 0.010 0.000 0.889 130 E CA -0.714 55.682 56.400 -0.007 0.000 0.756 130 E CB 1.776 31.452 29.700 -0.039 0.000 1.131 130 E HN 0.658 nan 8.360 nan 0.000 0.411 131 A N 4.755 127.585 122.820 0.018 0.000 2.303 131 A HA 0.416 4.737 4.320 0.000 0.000 0.320 131 A C -0.735 176.861 177.584 0.021 0.000 1.192 131 A CA -0.612 51.438 52.037 0.022 0.000 0.821 131 A CB 1.077 20.093 19.000 0.027 0.000 1.188 131 A HN 0.709 nan 8.150 nan 0.000 0.492 132 Q N 1.209 121.021 119.800 0.019 0.000 2.316 132 Q HA 0.533 4.873 4.340 0.000 0.000 0.264 132 Q C -1.083 174.932 176.000 0.026 0.000 0.987 132 Q CA -0.767 55.047 55.803 0.018 0.000 0.852 132 Q CB 2.640 31.384 28.738 0.011 0.000 1.287 132 Q HN 0.520 nan 8.270 nan 0.000 0.448 133 V N 2.411 122.341 119.914 0.027 0.000 2.383 133 V HA 0.327 4.447 4.120 0.000 0.000 0.275 133 V C -0.394 175.716 176.094 0.027 0.000 1.036 133 V CA -0.503 61.819 62.300 0.037 0.000 0.889 133 V CB 0.956 32.797 31.823 0.031 0.000 0.985 133 V HN 0.880 nan 8.190 nan 0.000 0.459 134 C N 4.138 123.457 119.300 0.031 0.000 2.507 134 C HA 0.578 5.039 4.460 0.000 0.000 0.319 134 C C 0.057 175.057 174.990 0.017 0.000 1.208 134 C CA -0.866 58.161 59.018 0.015 0.000 1.619 134 C CB 1.290 29.030 27.740 -0.000 0.000 2.230 134 C HN 0.890 nan 8.230 nan 0.000 0.492 135 Q N 2.031 121.836 119.800 0.008 0.000 2.462 135 Q HA 0.415 4.755 4.340 0.000 0.000 0.247 135 Q C 0.174 176.172 176.000 -0.004 0.000 1.044 135 Q CA 0.281 56.088 55.803 0.006 0.000 0.803 135 Q CB 0.335 29.076 28.738 0.007 0.000 1.190 135 Q HN 0.749 nan 8.270 nan 0.000 0.507 136 Q N 0.945 120.738 119.800 -0.011 0.000 1.881 136 Q HA -0.312 4.028 4.340 0.000 0.000 0.372 136 Q C -0.142 175.844 176.000 -0.023 0.000 0.737 136 Q CA 2.442 58.232 55.803 -0.022 0.000 0.914 136 Q CB -0.962 27.765 28.738 -0.019 0.000 2.970 136 Q HN 0.813 nan 8.270 nan 0.000 0.753 137 D N 0.521 120.910 120.400 -0.019 0.000 2.349 137 D HA 0.050 4.690 4.640 0.000 0.000 0.215 137 D C -0.073 176.220 176.300 -0.011 0.000 1.016 137 D CA 0.306 54.296 54.000 -0.018 0.000 0.870 137 D CB 0.025 40.814 40.800 -0.017 0.000 0.917 137 D HN 0.161 nan 8.370 nan 0.000 0.524 138 R N 1.731 122.227 120.500 -0.008 0.000 2.267 138 R HA 0.137 4.477 4.340 0.000 0.000 0.319 138 R C 0.517 176.816 176.300 -0.001 0.000 1.067 138 R CA -0.213 55.885 56.100 -0.003 0.000 0.936 138 R CB 0.982 31.281 30.300 -0.002 0.000 1.006 138 R HN 0.107 nan 8.270 nan 0.000 0.452 139 Q N 3.228 123.029 119.800 0.001 0.000 2.289 139 Q HA -0.031 4.309 4.340 0.000 0.000 0.273 139 Q C 0.075 176.079 176.000 0.006 0.000 1.029 139 Q CA 0.209 56.015 55.803 0.005 0.000 0.896 139 Q CB 0.798 29.540 28.738 0.006 0.000 1.182 139 Q HN 0.387 nan 8.270 nan 0.000 0.385 140 K N 3.287 123.692 120.400 0.008 0.000 2.287 140 K HA 0.150 4.470 4.320 0.000 0.000 0.199 140 K C 0.339 176.943 176.600 0.008 0.000 1.061 140 K CA 0.849 57.141 56.287 0.007 0.000 0.976 140 K CB 0.548 33.053 32.500 0.008 0.000 0.898 140 K HN 0.718 nan 8.250 nan 0.000 0.492 141 R N -0.387 120.119 120.500 0.010 0.000 2.734 141 R HA 0.577 4.918 4.340 0.000 0.000 0.271 141 R C -1.142 175.167 176.300 0.015 0.000 1.021 141 R CA -0.757 55.349 56.100 0.011 0.000 0.893 141 R CB 1.381 31.686 30.300 0.007 0.000 1.244 141 R HN -0.014 nan 8.270 nan 0.000 0.464 142 I N -0.107 120.474 120.570 0.018 0.000 2.827 142 I HA 0.557 4.727 4.170 0.000 0.000 0.298 142 I C -1.470 174.664 176.117 0.028 0.000 1.235 142 I CA -0.356 60.958 61.300 0.023 0.000 1.021 142 I CB 2.519 40.535 38.000 0.027 0.000 1.259 142 I HN 0.849 nan 8.210 nan 0.000 0.427 143 S N 2.780 118.499 115.700 0.031 0.000 2.588 143 S HA 0.742 5.212 4.470 0.000 0.000 0.269 143 S C -0.886 173.738 174.600 0.040 0.000 1.157 143 S CA -0.044 58.179 58.200 0.038 0.000 0.824 143 S CB 1.766 64.985 63.200 0.031 0.000 1.126 143 S HN 0.836 nan 8.310 nan 0.000 0.464 144 T N -0.040 114.545 114.554 0.051 0.000 2.927 144 T HA 0.934 5.284 4.350 0.000 0.000 0.286 144 T C -0.476 174.246 174.700 0.037 0.000 1.040 144 T CA -0.524 61.602 62.100 0.044 0.000 1.010 144 T CB 1.462 70.372 68.868 0.071 0.000 1.177 144 T HN 1.422 nan 8.240 nan 0.000 0.546 145 A N 0.421 123.256 122.820 0.025 0.000 2.465 145 A HA 0.684 5.004 4.320 0.000 0.000 0.292 145 A C 0.264 177.843 177.584 -0.008 0.000 1.041 145 A CA -0.692 51.354 52.037 0.015 0.000 0.718 145 A CB 1.273 20.282 19.000 0.016 0.000 1.266 145 A HN 0.885 nan 8.150 nan 0.000 0.403 146 I N 2.069 122.632 120.570 -0.012 0.000 2.703 146 I HA 0.014 4.184 4.170 0.000 0.000 0.259 146 I C 1.369 177.435 176.117 -0.086 0.000 1.151 146 I CA 1.662 62.933 61.300 -0.049 0.000 1.470 146 I CB -0.186 37.803 38.000 -0.019 0.000 1.112 146 I HN 0.793 nan 8.210 nan 0.000 0.437 147 N N -0.388 118.283 118.700 -0.048 0.000 2.418 147 N HA 0.045 4.785 4.740 0.000 0.000 0.199 147 N C -0.172 175.318 175.510 -0.032 0.000 1.044 147 N CA 0.513 53.535 53.050 -0.047 0.000 0.943 147 N CB 0.309 38.788 38.487 -0.012 0.000 1.154 147 N HN 0.263 nan 8.380 nan 0.000 0.467 148 E N 0.404 120.606 120.200 0.003 0.000 2.423 148 E HA 0.254 4.604 4.350 0.000 0.000 0.280 148 E C -1.725 174.900 176.600 0.043 0.000 1.030 148 E CA -0.623 55.796 56.400 0.031 0.000 0.812 148 E CB 1.627 31.367 29.700 0.067 0.000 1.313 148 E HN -0.173 nan 8.360 nan 0.000 0.456 149 V N 0.916 120.863 119.914 0.054 0.000 2.448 149 V HA 0.450 4.570 4.120 0.000 0.000 0.295 149 V C -0.446 175.698 176.094 0.083 0.000 1.025 149 V CA -0.824 61.511 62.300 0.058 0.000 0.859 149 V CB 1.600 33.451 31.823 0.046 0.000 0.988 149 V HN 0.534 nan 8.190 nan 0.000 0.431 150 V N 6.010 125.990 119.914 0.111 0.000 2.409 150 V HA 0.421 4.541 4.120 0.000 0.000 0.291 150 V C -0.318 175.889 176.094 0.189 0.000 1.020 150 V CA -0.606 61.800 62.300 0.177 0.000 0.848 150 V CB 1.652 33.609 31.823 0.224 0.000 0.990 150 V HN 0.709 nan 8.190 nan 0.000 0.430 151 L N 6.919 128.200 121.223 0.096 0.000 2.290 151 L HA 0.750 5.090 4.340 0.000 0.000 0.284 151 L C -0.360 176.565 176.870 0.091 0.000 1.078 151 L CA 0.748 55.585 54.840 -0.004 0.000 0.815 151 L CB 0.199 42.196 42.059 -0.104 0.000 1.162 151 L HN 0.959 nan 8.230 nan 0.000 0.435 152 H N 2.327 121.383 119.070 -0.023 0.000 3.024 152 H HA 0.590 5.146 4.556 0.000 0.000 0.324 152 H C -3.049 172.281 175.328 0.004 0.000 1.347 152 H CA -1.956 54.109 56.048 0.028 0.000 1.182 152 H CB 0.652 30.455 29.762 0.069 0.000 1.889 152 H HN 0.301 nan 8.280 nan 0.000 0.528 153 P HA 0.126 nan 4.420 nan 0.000 0.271 153 P C 0.936 178.332 177.300 0.160 0.000 1.216 153 P CA 0.491 63.623 63.100 0.053 0.000 0.771 153 P CB 1.105 32.878 31.700 0.121 0.000 0.864 154 G N 2.797 111.612 108.800 0.025 0.000 2.430 154 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 154 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 154 G C 1.244 176.223 174.900 0.131 0.000 1.146 154 G CA 0.530 45.691 45.100 0.102 0.000 0.793 154 G HN 0.485 nan 8.290 nan 0.000 0.537 155 K N -0.662 119.787 120.400 0.082 0.000 2.266 155 K HA 0.256 4.576 4.320 0.000 0.000 0.209 155 K C 0.070 176.713 176.600 0.072 0.000 1.065 155 K CA 0.277 56.601 56.287 0.061 0.000 0.946 155 K CB 0.421 32.939 32.500 0.031 0.000 1.069 155 K HN 0.083 nan 8.250 nan 0.000 0.472 156 V N 1.382 121.345 119.914 0.081 0.000 2.531 156 V HA 0.620 4.740 4.120 0.000 0.000 0.301 156 V C -1.155 175.023 176.094 0.140 0.000 1.034 156 V CA -0.791 61.566 62.300 0.094 0.000 0.865 156 V CB 1.196 33.066 31.823 0.078 0.000 0.995 156 V HN 0.359 nan 8.190 nan 0.000 0.424 157 A N 5.257 128.161 122.820 0.140 0.000 2.524 157 A HA 0.566 4.886 4.320 0.000 0.000 0.250 157 A C -0.212 177.498 177.584 0.210 0.000 1.078 157 A CA 0.692 52.829 52.037 0.167 0.000 0.761 157 A CB -0.494 18.576 19.000 0.117 0.000 1.012 157 A HN 1.529 nan 8.150 nan 0.000 0.500 158 H N 0.930 120.071 119.070 0.119 0.000 3.060 158 H HA 0.447 5.003 4.556 0.000 0.000 0.330 158 H C -0.430 174.987 175.328 0.147 0.000 1.305 158 H CA -0.704 55.414 56.048 0.118 0.000 1.209 158 H CB 0.718 30.547 29.762 0.111 0.000 1.913 158 H HN 0.950 nan 8.280 nan 0.000 0.534 159 M N 4.534 124.139 119.600 0.009 0.000 2.248 159 M HA 0.373 4.853 4.480 0.000 0.000 0.337 159 M C -0.956 175.506 176.300 0.270 0.000 1.121 159 M CA 0.272 55.647 55.300 0.125 0.000 1.155 159 M CB -0.143 32.448 32.600 -0.014 0.000 1.514 159 M HN 0.457 nan 8.290 nan 0.000 0.452 160 I N -0.920 119.797 120.570 0.245 0.000 2.957 160 I HA 0.771 4.942 4.170 0.000 0.000 0.310 160 I C -0.976 175.287 176.117 0.243 0.000 1.063 160 I CA -0.898 60.595 61.300 0.321 0.000 1.033 160 I CB 2.121 40.326 38.000 0.342 0.000 1.230 160 I HN 0.897 nan 8.210 nan 0.000 0.447 161 E N 2.947 123.323 120.200 0.294 0.000 2.210 161 E HA 0.603 4.954 4.350 0.000 0.000 0.266 161 E C -1.882 174.909 176.600 0.319 0.000 0.883 161 E CA -0.692 55.795 56.400 0.145 0.000 0.761 161 E CB 1.983 31.732 29.700 0.082 0.000 1.156 161 E HN 0.584 nan 8.360 nan 0.000 0.412 162 F N 0.728 120.785 119.950 0.178 0.000 2.626 162 F HA 0.684 5.211 4.527 0.000 0.000 0.311 162 F C -1.042 174.780 175.800 0.036 0.000 1.088 162 F CA -1.136 56.953 58.000 0.149 0.000 0.949 162 F CB 1.274 40.409 39.000 0.226 0.000 1.322 162 F HN 0.164 nan 8.300 nan 0.000 0.461 163 E N 1.149 121.456 120.200 0.178 0.000 2.199 163 E HA 0.640 4.990 4.350 0.000 0.000 0.269 163 E C -1.329 175.208 176.600 -0.106 0.000 0.899 163 E CA -0.835 55.582 56.400 0.028 0.000 0.772 163 E CB 2.326 32.132 29.700 0.177 0.000 1.155 163 E HN 0.594 nan 8.360 nan 0.000 0.408 164 V N 3.915 123.500 119.914 -0.548 0.000 2.417 164 V HA 0.370 4.490 4.120 0.000 0.000 0.291 164 V C -1.069 174.590 176.094 -0.725 0.000 1.024 164 V CA -0.742 61.214 62.300 -0.574 0.000 0.861 164 V CB 0.420 31.661 31.823 -0.971 0.000 0.985 164 V HN 0.602 nan 8.190 nan 0.000 0.436 165 Y N 4.829 124.988 120.300 -0.234 0.000 2.335 165 Y HA 0.653 5.203 4.550 0.000 0.000 0.338 165 Y C 0.085 175.913 175.900 -0.119 0.000 0.977 165 Y CA -0.620 57.395 58.100 -0.143 0.000 1.114 165 Y CB 1.678 40.109 38.460 -0.049 0.000 1.182 165 Y HN 0.451 nan 8.280 nan 0.000 0.463 166 I N 3.891 124.467 120.570 0.010 0.000 2.378 166 I HA 0.200 4.370 4.170 0.000 0.000 0.291 166 I C -0.590 175.548 176.117 0.035 0.000 0.992 166 I CA -0.672 60.635 61.300 0.012 0.000 1.154 166 I CB 1.380 39.375 38.000 -0.007 0.000 1.315 166 I HN 0.707 nan 8.210 nan 0.000 0.448 167 D N 6.190 126.607 120.400 0.029 0.000 2.686 167 D HA -0.196 4.444 4.640 0.000 0.000 0.235 167 D C 0.421 176.747 176.300 0.043 0.000 1.160 167 D CA 0.899 54.913 54.000 0.024 0.000 0.645 167 D CB -0.530 40.278 40.800 0.014 0.000 1.039 167 D HN 0.707 nan 8.370 nan 0.000 0.423 168 E N -3.363 116.876 120.200 0.064 0.000 3.799 168 E HA -0.206 4.144 4.350 0.000 0.000 0.320 168 E C 0.024 176.724 176.600 0.167 0.000 0.760 168 E CA 1.419 57.864 56.400 0.075 0.000 1.153 168 E CB -1.983 27.727 29.700 0.016 0.000 1.589 168 E HN 0.490 nan 8.360 nan 0.000 0.448 169 T N 1.068 115.727 114.554 0.175 0.000 2.824 169 T HA 0.463 4.813 4.350 0.000 0.000 0.280 169 T C -0.010 174.806 174.700 0.194 0.000 0.995 169 T CA -0.635 61.582 62.100 0.194 0.000 1.009 169 T CB 0.738 69.666 68.868 0.101 0.000 0.955 169 T HN 0.123 nan 8.240 nan 0.000 0.452 170 F N 3.019 123.004 119.950 0.058 0.000 2.602 170 F HA 0.370 4.898 4.527 0.000 0.000 0.385 170 F C 0.916 176.593 175.800 -0.205 0.000 1.063 170 F CA -0.236 57.581 58.000 -0.306 0.000 1.233 170 F CB 0.301 39.144 39.000 -0.263 0.000 1.067 170 F HN 0.668 nan 8.300 nan 0.000 0.564 171 A N 6.326 128.465 122.820 -1.135 0.000 1.983 171 A HA 0.430 4.750 4.320 0.000 0.000 0.207 171 A C -0.360 176.732 177.584 -0.820 0.000 1.412 171 A CA 0.842 52.465 52.037 -0.691 0.000 0.750 171 A CB -0.183 18.607 19.000 -0.351 0.000 1.047 171 A HN 0.951 nan 8.150 nan 0.000 0.504 172 F N -2.213 116.965 119.950 -1.288 0.000 2.770 172 F HA 0.619 5.146 4.527 0.000 0.000 0.313 172 F C -0.635 174.859 175.800 -0.510 0.000 1.154 172 F CA -0.705 56.830 58.000 -0.775 0.000 0.923 172 F CB 0.615 39.417 39.000 -0.330 0.000 1.301 172 F HN 0.140 nan 8.300 nan 0.000 0.449 173 S N 0.518 116.268 115.700 0.084 0.000 2.648 173 S HA 0.830 5.300 4.470 0.000 0.000 0.305 173 S C -1.295 173.297 174.600 -0.014 0.000 1.094 173 S CA -0.682 57.521 58.200 0.004 0.000 0.983 173 S CB 2.264 65.540 63.200 0.126 0.000 1.101 173 S HN 1.063 nan 8.310 nan 0.000 0.514 174 Q N -0.040 119.547 119.800 -0.355 0.000 2.320 174 Q HA 0.418 4.758 4.340 0.000 0.000 0.272 174 Q C -1.749 173.933 176.000 -0.530 0.000 1.023 174 Q CA -0.487 55.068 55.803 -0.414 0.000 0.855 174 Q CB 1.767 30.216 28.738 -0.481 0.000 1.367 174 Q HN 0.779 nan 8.270 nan 0.000 0.406 175 R N 1.705 122.012 120.500 -0.322 0.000 2.255 175 R HA 0.652 4.993 4.340 0.000 0.000 0.326 175 R C -0.857 175.278 176.300 -0.275 0.000 0.986 175 R CA -0.055 55.821 56.100 -0.374 0.000 0.847 175 R CB 1.628 31.567 30.300 -0.602 0.000 1.111 175 R HN 0.864 nan 8.270 nan 0.000 0.452 176 S N 0.339 116.010 115.700 -0.048 0.000 2.694 176 S HA 0.176 4.646 4.470 0.000 0.000 0.273 176 S C -0.484 174.288 174.600 0.286 0.000 1.180 176 S CA -0.867 57.448 58.200 0.192 0.000 0.864 176 S CB 1.052 64.413 63.200 0.268 0.000 1.198 176 S HN 0.394 nan 8.310 nan 0.000 0.499 177 D N 0.479 121.091 120.400 0.353 0.000 2.349 177 D HA 0.503 5.143 4.640 0.000 0.000 0.215 177 D C 0.875 177.371 176.300 0.327 0.000 1.016 177 D CA 1.733 55.947 54.000 0.356 0.000 0.870 177 D CB 0.461 41.553 40.800 0.485 0.000 0.917 177 D HN 0.982 nan 8.370 nan 0.000 0.524 178 G N -0.553 108.447 108.800 0.334 0.000 2.352 178 G HA2 0.319 4.279 3.960 0.000 0.000 0.283 178 G HA3 0.319 4.279 3.960 0.000 0.000 0.283 178 G C -2.277 172.732 174.900 0.181 0.000 1.308 178 G CA -0.895 44.352 45.100 0.244 0.000 0.892 178 G HN 0.089 nan 8.290 nan 0.000 0.504 179 L N -0.291 120.959 121.223 0.044 0.000 2.493 179 L HA 0.826 5.166 4.340 0.000 0.000 0.265 179 L C -1.169 175.727 176.870 0.045 0.000 0.954 179 L CA -0.610 54.241 54.840 0.019 0.000 0.844 179 L CB 1.845 43.782 42.059 -0.202 0.000 1.302 179 L HN 0.608 nan 8.230 nan 0.000 0.405 180 I N 5.606 126.208 120.570 0.055 0.000 2.354 180 I HA 0.464 4.634 4.170 0.000 0.000 0.292 180 I C -0.820 175.330 176.117 0.055 0.000 0.989 180 I CA -0.330 61.012 61.300 0.070 0.000 1.188 180 I CB 1.585 39.606 38.000 0.035 0.000 1.342 180 I HN 0.418 nan 8.210 nan 0.000 0.457 181 I N 6.048 126.654 120.570 0.060 0.000 2.382 181 I HA 0.325 4.495 4.170 0.000 0.000 0.286 181 I C -0.034 176.114 176.117 0.053 0.000 1.002 181 I CA 0.099 61.433 61.300 0.057 0.000 1.135 181 I CB 1.577 39.610 38.000 0.054 0.000 1.288 181 I HN 0.565 nan 8.210 nan 0.000 0.448 182 S N 2.541 118.267 115.700 0.043 0.000 2.568 182 S HA 0.784 5.254 4.470 0.000 0.000 0.293 182 S C -0.039 174.563 174.600 0.004 0.000 1.089 182 S CA -0.724 57.485 58.200 0.015 0.000 0.945 182 S CB 1.611 64.809 63.200 -0.003 0.000 1.077 182 S HN 0.622 nan 8.310 nan 0.000 0.485 183 T N -0.962 113.541 114.554 -0.085 0.000 2.788 183 T HA 0.420 4.770 4.350 0.000 0.000 0.287 183 T C -1.976 172.604 174.700 -0.200 0.000 1.007 183 T CA -1.421 60.528 62.100 -0.252 0.000 1.005 183 T CB -0.071 68.462 68.868 -0.559 0.000 1.012 183 T HN 0.346 nan 8.240 nan 0.000 0.530 184 P HA -0.074 nan 4.420 nan 0.000 0.216 184 P C 1.647 178.836 177.300 -0.185 0.000 1.150 184 P CA 1.204 64.211 63.100 -0.155 0.000 0.843 184 P CB -0.333 31.294 31.700 -0.122 0.000 0.787 185 T N -1.030 113.386 114.554 -0.230 0.000 2.720 185 T HA -0.119 4.231 4.350 0.000 0.000 0.268 185 T C 1.957 176.560 174.700 -0.161 0.000 1.037 185 T CA 1.853 63.855 62.100 -0.164 0.000 1.144 185 T CB -1.260 67.522 68.868 -0.145 0.000 0.864 185 T HN 0.224 nan 8.240 nan 0.000 0.444 186 G N 1.062 109.771 108.800 -0.152 0.000 2.744 186 G HA2 -0.074 3.886 3.960 0.000 0.000 0.211 186 G HA3 -0.074 3.886 3.960 0.000 0.000 0.211 186 G C 1.737 176.570 174.900 -0.112 0.000 1.143 186 G CA 0.882 45.919 45.100 -0.106 0.000 0.788 186 G HN 0.612 nan 8.290 nan 0.000 0.534 187 S N 0.775 116.393 115.700 -0.135 0.000 2.442 187 S HA -0.142 4.328 4.470 0.000 0.000 0.236 187 S C 2.089 176.594 174.600 -0.158 0.000 1.007 187 S CA 1.857 59.989 58.200 -0.113 0.000 0.965 187 S CB -0.597 62.553 63.200 -0.084 0.000 0.773 187 S HN 0.399 nan 8.310 nan 0.000 0.504 188 T N -1.973 112.407 114.554 -0.289 0.000 3.086 188 T HA 0.713 5.063 4.350 0.000 0.000 0.250 188 T C 0.929 175.498 174.700 -0.218 0.000 1.074 188 T CA 0.115 61.978 62.100 -0.395 0.000 0.988 188 T CB 0.212 68.437 68.868 -1.072 0.000 0.988 188 T HN 0.540 nan 8.240 nan 0.000 0.530 189 A N 0.907 123.657 122.820 -0.117 0.000 3.748 189 A HA 0.546 4.866 4.320 0.000 0.000 0.180 189 A C 1.396 179.024 177.584 0.074 0.000 1.758 189 A CA -0.293 51.746 52.037 0.004 0.000 1.736 189 A CB -1.104 17.910 19.000 0.023 0.000 1.559 189 A HN 0.172 nan 8.150 nan 0.000 0.575 190 Y N 0.940 121.220 120.300 -0.034 0.000 2.151 190 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 190 Y C 2.958 178.835 175.900 -0.037 0.000 1.166 190 Y CA 1.868 59.950 58.100 -0.030 0.000 1.163 190 Y CB -0.669 37.773 38.460 -0.029 0.000 0.974 190 Y HN 0.398 nan 8.280 nan 0.000 0.511 191 S N -0.473 115.186 115.700 -0.068 0.000 2.387 191 S HA -0.218 4.252 4.470 0.000 0.000 0.230 191 S C 2.082 176.597 174.600 -0.141 0.000 1.035 191 S CA 1.531 59.646 58.200 -0.142 0.000 1.014 191 S CB -0.735 62.428 63.200 -0.062 0.000 0.836 191 S HN 0.451 nan 8.310 nan 0.000 0.466 192 L N 1.474 122.642 121.223 -0.092 0.000 2.027 192 L HA 0.028 4.368 4.340 0.000 0.000 0.206 192 L C 2.445 179.276 176.870 -0.066 0.000 1.074 192 L CA 2.129 56.932 54.840 -0.062 0.000 0.745 192 L CB -1.074 40.959 42.059 -0.044 0.000 0.898 192 L HN 0.233 nan 8.230 nan 0.000 0.433 193 S N -0.332 115.321 115.700 -0.078 0.000 2.419 193 S HA -0.113 4.357 4.470 0.000 0.000 0.235 193 S C 1.821 176.326 174.600 -0.159 0.000 1.019 193 S CA 1.009 59.163 58.200 -0.076 0.000 0.982 193 S CB -0.480 62.705 63.200 -0.025 0.000 0.789 193 S HN 0.605 nan 8.310 nan 0.000 0.490 194 A N 0.059 122.711 122.820 -0.280 0.000 2.251 194 A HA 0.532 4.852 4.320 0.000 0.000 0.209 194 A C 1.526 178.988 177.584 -0.204 0.000 1.187 194 A CA 0.664 52.502 52.037 -0.331 0.000 0.823 194 A CB -0.461 18.234 19.000 -0.508 0.000 0.846 194 A HN 0.834 nan 8.150 nan 0.000 0.486 195 G N -1.816 106.909 108.800 -0.126 0.000 2.144 195 G HA2 0.014 3.974 3.960 0.000 0.000 0.218 195 G HA3 0.014 3.974 3.960 0.000 0.000 0.218 195 G C 0.650 175.518 174.900 -0.054 0.000 0.988 195 G CA 0.099 45.157 45.100 -0.071 0.000 0.659 195 G HN 1.273 nan 8.290 nan 0.000 0.522 196 G N 0.214 108.975 108.800 -0.065 0.000 2.599 196 G HA2 0.651 4.611 3.960 0.000 0.000 0.264 196 G HA3 0.651 4.611 3.960 0.000 0.000 0.264 196 G C -1.408 173.489 174.900 -0.006 0.000 1.200 196 G CA -0.326 44.750 45.100 -0.040 0.000 0.896 196 G HN 0.302 nan 8.290 nan 0.000 0.536 197 P HA 0.346 nan 4.420 nan 0.000 0.279 197 P C -0.434 176.891 177.300 0.042 0.000 1.252 197 P CA -0.494 62.630 63.100 0.041 0.000 0.811 197 P CB 1.392 33.117 31.700 0.041 0.000 1.035 198 I N 1.251 121.872 120.570 0.085 0.000 2.395 198 I HA 0.132 4.302 4.170 0.000 0.000 0.289 198 I C 0.120 176.286 176.117 0.083 0.000 1.023 198 I CA -0.473 60.871 61.300 0.075 0.000 1.350 198 I CB 0.338 38.423 38.000 0.142 0.000 1.409 198 I HN 0.079 nan 8.210 nan 0.000 0.507 199 L N 6.038 127.278 121.223 0.029 0.000 2.313 199 L HA 0.359 4.699 4.340 0.000 0.000 0.283 199 L C 0.487 177.324 176.870 -0.055 0.000 1.013 199 L CA -0.369 54.479 54.840 0.012 0.000 0.816 199 L CB 1.633 43.691 42.059 -0.002 0.000 1.236 199 L HN 0.632 nan 8.230 nan 0.000 0.419 200 T N 0.817 115.323 114.554 -0.081 0.000 2.930 200 T HA 0.176 4.526 4.350 0.000 0.000 0.306 200 T C -1.838 172.672 174.700 -0.317 0.000 1.045 200 T CA -1.167 60.732 62.100 -0.334 0.000 1.134 200 T CB 0.558 69.287 68.868 -0.231 0.000 0.961 200 T HN 0.434 nan 8.240 nan 0.000 0.545 201 P HA -0.088 nan 4.420 nan 0.000 0.221 201 P C 1.462 178.690 177.300 -0.120 0.000 1.145 201 P CA 0.988 63.933 63.100 -0.259 0.000 0.795 201 P CB -0.123 31.420 31.700 -0.262 0.000 0.775 202 S N -2.014 113.615 115.700 -0.119 0.000 2.720 202 S HA 0.053 4.524 4.470 0.000 0.000 0.222 202 S C 0.518 175.125 174.600 0.011 0.000 0.958 202 S CA -0.210 57.971 58.200 -0.030 0.000 0.943 202 S CB -1.003 62.183 63.200 -0.023 0.000 0.779 202 S HN -0.046 nan 8.310 nan 0.000 0.526 203 L N 2.412 123.650 121.223 0.024 0.000 2.289 203 L HA 0.446 4.786 4.340 0.000 0.000 0.285 203 L C -0.780 176.168 176.870 0.130 0.000 1.049 203 L CA -0.109 54.766 54.840 0.058 0.000 0.804 203 L CB 1.141 43.227 42.059 0.044 0.000 1.195 203 L HN 0.020 nan 8.230 nan 0.000 0.428 204 D N 5.830 126.272 120.400 0.068 0.000 2.619 204 D HA 0.475 5.115 4.640 0.000 0.000 0.224 204 D C -0.447 175.854 176.300 0.001 0.000 1.133 204 D CA 0.319 54.322 54.000 0.004 0.000 1.017 204 D CB 0.483 41.244 40.800 -0.064 0.000 1.077 204 D HN 0.583 nan 8.370 nan 0.000 0.503 205 A N 1.305 124.197 122.820 0.120 0.000 2.594 205 A HA 0.713 5.033 4.320 0.000 0.000 0.295 205 A C -0.961 176.762 177.584 0.230 0.000 1.071 205 A CA -0.643 51.460 52.037 0.111 0.000 0.685 205 A CB 1.425 20.476 19.000 0.084 0.000 1.285 205 A HN 0.272 nan 8.150 nan 0.000 0.405 206 I N 0.952 121.615 120.570 0.156 0.000 2.608 206 I HA 0.494 4.664 4.170 0.000 0.000 0.295 206 I C -0.399 175.777 176.117 0.099 0.000 1.049 206 I CA -0.436 60.968 61.300 0.173 0.000 1.063 206 I CB 2.780 40.871 38.000 0.151 0.000 1.248 206 I HN 0.634 nan 8.210 nan 0.000 0.424 207 T N 6.333 120.935 114.554 0.079 0.000 2.823 207 T HA 0.634 4.984 4.350 0.000 0.000 0.279 207 T C -0.546 174.188 174.700 0.057 0.000 0.998 207 T CA -0.529 61.603 62.100 0.054 0.000 0.994 207 T CB 1.377 70.263 68.868 0.031 0.000 0.960 207 T HN 0.121 nan 8.240 nan 0.000 0.448 208 L N 3.155 124.418 121.223 0.067 0.000 2.296 208 L HA 0.651 4.991 4.340 0.000 0.000 0.286 208 L C -0.543 176.366 176.870 0.064 0.000 1.023 208 L CA -0.597 54.296 54.840 0.088 0.000 0.812 208 L CB 1.659 43.811 42.059 0.156 0.000 1.223 208 L HN 0.395 nan 8.230 nan 0.000 0.421 209 V N 4.698 124.639 119.914 0.046 0.000 2.483 209 V HA 0.499 4.619 4.120 0.000 0.000 0.297 209 V C -2.183 173.920 176.094 0.015 0.000 1.027 209 V CA -1.494 60.806 62.300 0.000 0.000 0.855 209 V CB 2.013 33.802 31.823 -0.056 0.000 0.995 209 V HN 0.565 nan 8.190 nan 0.000 0.424 210 P HA 0.332 nan 4.420 nan 0.000 0.274 210 P C -0.879 176.392 177.300 -0.049 0.000 1.231 210 P CA -0.448 62.697 63.100 0.076 0.000 0.790 210 P CB 0.855 32.607 31.700 0.087 0.000 0.951 211 M N 2.684 122.274 119.600 -0.017 0.000 2.047 211 M HA 0.307 4.787 4.480 0.000 0.000 0.342 211 M C -0.450 175.787 176.300 -0.105 0.000 1.058 211 M CA -0.496 54.658 55.300 -0.243 0.000 0.991 211 M CB -0.101 32.440 32.600 -0.099 0.000 1.474 211 M HN 0.167 nan 8.290 nan 0.000 0.419 212 F N 2.310 122.311 119.950 0.085 0.000 2.891 212 F HA -0.166 4.361 4.527 0.000 0.000 0.272 212 F C -2.032 173.851 175.800 0.138 0.000 1.004 212 F CA -0.574 57.480 58.000 0.090 0.000 0.938 212 F CB -2.149 36.902 39.000 0.086 0.000 0.939 212 F HN 0.338 nan 8.300 nan 0.000 0.833 213 P HA 0.039 nan 4.420 nan 0.000 0.271 213 P C 0.972 178.423 177.300 0.252 0.000 1.216 213 P CA 0.178 63.399 63.100 0.202 0.000 0.776 213 P CB 0.584 32.345 31.700 0.101 0.000 0.881 214 H N -0.041 119.058 119.070 0.047 0.000 2.421 214 H HA -0.026 4.530 4.556 0.000 0.000 0.298 214 H C 0.243 175.576 175.328 0.008 0.000 1.087 214 H CA 0.759 56.820 56.048 0.022 0.000 1.330 214 H CB 0.105 29.868 29.762 0.002 0.000 1.388 214 H HN 0.403 nan 8.280 nan 0.000 0.526 215 T N 2.067 116.696 114.554 0.125 0.000 2.729 215 T HA 0.115 4.466 4.350 0.000 0.000 0.296 215 T C 1.430 176.146 174.700 0.028 0.000 0.928 215 T CA -0.240 61.891 62.100 0.051 0.000 1.045 215 T CB 1.181 70.056 68.868 0.012 0.000 0.902 215 T HN 0.200 nan 8.240 nan 0.000 0.500 216 L N 2.577 123.810 121.223 0.017 0.000 2.478 216 L HA -0.008 4.332 4.340 0.000 0.000 0.223 216 L C 2.406 179.271 176.870 -0.008 0.000 1.140 216 L CA 0.547 55.392 54.840 0.008 0.000 0.842 216 L CB -0.277 41.785 42.059 0.005 0.000 0.953 216 L HN 0.673 nan 8.230 nan 0.000 0.452 217 S N -0.819 114.869 115.700 -0.020 0.000 2.575 217 S HA 0.269 4.739 4.470 0.000 0.000 0.215 217 S C 0.999 175.561 174.600 -0.065 0.000 0.966 217 S CA -0.171 58.007 58.200 -0.038 0.000 0.911 217 S CB -0.069 63.108 63.200 -0.038 0.000 0.780 217 S HN 0.189 nan 8.310 nan 0.000 0.514 218 A N 2.369 125.149 122.820 -0.066 0.000 2.498 218 A HA 0.614 4.934 4.320 0.000 0.000 0.239 218 A C 0.426 177.956 177.584 -0.089 0.000 1.068 218 A CA -0.157 51.816 52.037 -0.107 0.000 0.766 218 A CB 0.253 19.205 19.000 -0.081 0.000 1.003 218 A HN 0.414 nan 8.150 nan 0.000 0.497 219 R N 0.950 121.380 120.500 -0.117 0.000 2.739 219 R HA 0.484 4.824 4.340 0.000 0.000 0.271 219 R C -3.099 173.150 176.300 -0.084 0.000 1.010 219 R CA -1.984 54.066 56.100 -0.083 0.000 0.897 219 R CB 0.648 30.905 30.300 -0.072 0.000 1.236 219 R HN 0.490 nan 8.270 nan 0.000 0.466 220 P HA 0.091 nan 4.420 nan 0.000 0.266 220 P C -0.719 176.560 177.300 -0.035 0.000 1.195 220 P CA -0.285 62.794 63.100 -0.035 0.000 0.768 220 P CB 0.436 32.122 31.700 -0.024 0.000 0.838 221 L N 4.031 125.246 121.223 -0.013 0.000 2.365 221 L HA 0.557 4.897 4.340 0.000 0.000 0.273 221 L C -1.257 175.629 176.870 0.027 0.000 1.000 221 L CA -0.612 54.225 54.840 -0.004 0.000 0.819 221 L CB 2.143 44.202 42.059 -0.001 0.000 1.284 221 L HN 0.075 nan 8.230 nan 0.000 0.418 222 V N 6.183 126.111 119.914 0.024 0.000 2.448 222 V HA 0.564 4.684 4.120 0.000 0.000 0.295 222 V C 0.052 176.166 176.094 0.034 0.000 1.025 222 V CA -0.454 61.867 62.300 0.035 0.000 0.859 222 V CB 1.319 33.161 31.823 0.032 0.000 0.988 222 V HN 0.802 nan 8.190 nan 0.000 0.431 223 I N 0.739 121.334 120.570 0.041 0.000 2.957 223 I HA 0.658 4.828 4.170 0.000 0.000 0.310 223 I C -0.032 176.095 176.117 0.017 0.000 1.063 223 I CA -0.899 60.419 61.300 0.030 0.000 1.033 223 I CB 1.968 39.989 38.000 0.035 0.000 1.230 223 I HN 0.455 nan 8.210 nan 0.000 0.447 224 N N 2.174 120.872 118.700 -0.002 0.000 2.454 224 N HA -0.039 4.701 4.740 0.000 0.000 0.260 224 N C 1.089 176.560 175.510 -0.064 0.000 1.218 224 N CA 0.795 53.827 53.050 -0.030 0.000 0.904 224 N CB 1.183 39.649 38.487 -0.035 0.000 1.065 224 N HN 0.830 nan 8.380 nan 0.000 0.462 225 S N 1.039 116.661 115.700 -0.129 0.000 2.547 225 S HA -0.122 4.348 4.470 0.000 0.000 0.235 225 S C 1.562 176.002 174.600 -0.267 0.000 0.980 225 S CA 0.918 58.954 58.200 -0.274 0.000 0.941 225 S CB -0.278 62.516 63.200 -0.678 0.000 0.763 225 S HN 0.588 nan 8.310 nan 0.000 0.532 226 S N 0.083 115.680 115.700 -0.172 0.000 2.593 226 S HA 0.257 4.727 4.470 0.000 0.000 0.217 226 S C 0.596 175.146 174.600 -0.083 0.000 0.966 226 S CA -0.443 57.679 58.200 -0.131 0.000 0.914 226 S CB -0.255 62.885 63.200 -0.100 0.000 0.776 226 S HN 0.322 nan 8.310 nan 0.000 0.523 227 S N 2.569 118.228 115.700 -0.067 0.000 2.610 227 S HA 0.536 5.006 4.470 0.000 0.000 0.273 227 S C 0.357 174.939 174.600 -0.030 0.000 1.274 227 S CA -0.411 57.767 58.200 -0.036 0.000 1.023 227 S CB 1.284 64.474 63.200 -0.017 0.000 0.962 227 S HN 0.701 nan 8.310 nan 0.000 0.523 228 T N -0.210 114.335 114.554 -0.016 0.000 2.929 228 T HA 0.748 5.099 4.350 0.000 0.000 0.284 228 T C -0.457 174.246 174.700 0.004 0.000 1.014 228 T CA -0.734 61.360 62.100 -0.010 0.000 1.051 228 T CB 0.385 69.246 68.868 -0.012 0.000 1.028 228 T HN 0.403 nan 8.240 nan 0.000 0.485 229 I N 1.521 122.095 120.570 0.007 0.000 2.447 229 I HA 0.475 4.645 4.170 0.000 0.000 0.287 229 I C 0.087 176.210 176.117 0.009 0.000 1.023 229 I CA -0.859 60.448 61.300 0.011 0.000 1.083 229 I CB 1.974 39.980 38.000 0.011 0.000 1.245 229 I HN 0.592 nan 8.210 nan 0.000 0.434 230 R N 7.009 127.528 120.500 0.032 0.000 2.445 230 R HA 0.713 5.053 4.340 0.000 0.000 0.308 230 R C -1.635 174.688 176.300 0.038 0.000 0.961 230 R CA -0.599 55.507 56.100 0.009 0.000 0.862 230 R CB 1.191 31.463 30.300 -0.047 0.000 1.144 230 R HN 0.615 nan 8.270 nan 0.000 0.447 231 L N 4.954 126.129 121.223 -0.080 0.000 2.313 231 L HA 0.585 4.925 4.340 0.000 0.000 0.283 231 L C 0.111 176.635 176.870 -0.577 0.000 1.013 231 L CA -0.745 53.959 54.840 -0.226 0.000 0.816 231 L CB 1.733 43.661 42.059 -0.218 0.000 1.236 231 L HN 0.549 nan 8.230 nan 0.000 0.419 232 R N 2.462 122.678 120.500 -0.473 0.000 2.778 232 R HA 0.643 4.983 4.340 0.000 0.000 0.277 232 R C -1.540 174.423 176.300 -0.562 0.000 0.977 232 R CA -0.771 54.996 56.100 -0.556 0.000 0.950 232 R CB 2.270 32.527 30.300 -0.072 0.000 1.165 232 R HN 0.273 nan 8.270 nan 0.000 0.474 233 F N 0.442 120.486 119.950 0.157 0.000 2.403 233 F HA 0.205 4.732 4.527 0.000 0.000 0.355 233 F C 1.160 177.039 175.800 0.132 0.000 1.119 233 F CA -0.770 57.329 58.000 0.164 0.000 1.007 233 F CB 1.931 41.002 39.000 0.119 0.000 1.194 233 F HN 0.531 nan 8.300 nan 0.000 0.443 234 S N 0.238 116.114 115.700 0.293 0.000 2.517 234 S HA 0.099 4.569 4.470 0.000 0.000 0.214 234 S C 0.172 174.910 174.600 0.230 0.000 0.991 234 S CA 0.231 58.553 58.200 0.203 0.000 0.906 234 S CB -0.113 63.176 63.200 0.148 0.000 0.789 234 S HN 0.675 nan 8.310 nan 0.000 0.513 235 H N 1.708 120.883 119.070 0.175 0.000 3.181 235 H HA 0.470 5.026 4.556 0.000 0.000 0.331 235 H C -0.813 174.604 175.328 0.148 0.000 0.988 235 H CA -0.458 55.672 56.048 0.136 0.000 1.449 235 H CB 1.451 31.282 29.762 0.115 0.000 1.749 235 H HN 0.504 nan 8.280 nan 0.000 0.501 236 R N 3.096 123.586 120.500 -0.017 0.000 2.869 236 R HA 0.698 5.038 4.340 0.000 0.000 0.263 236 R C -0.978 175.269 176.300 -0.088 0.000 1.066 236 R CA -1.238 54.867 56.100 0.008 0.000 0.960 236 R CB 2.091 32.369 30.300 -0.036 0.000 1.221 236 R HN 0.242 nan 8.270 nan 0.000 0.474 237 R N -0.242 120.214 120.500 -0.074 0.000 2.939 237 R HA 0.286 4.626 4.340 0.000 0.000 0.254 237 R C 1.024 177.267 176.300 -0.095 0.000 1.123 237 R CA -0.282 55.757 56.100 -0.101 0.000 1.020 237 R CB 1.735 31.968 30.300 -0.111 0.000 1.206 237 R HN 0.971 nan 8.270 nan 0.000 0.491 238 S N -0.012 115.639 115.700 -0.082 0.000 2.400 238 S HA -0.188 4.282 4.470 0.000 0.000 0.232 238 S C 0.944 175.499 174.600 -0.076 0.000 1.025 238 S CA 1.746 59.903 58.200 -0.071 0.000 0.993 238 S CB -0.276 62.892 63.200 -0.054 0.000 0.808 238 S HN 0.694 nan 8.310 nan 0.000 0.478 239 D N 0.597 120.953 120.400 -0.073 0.000 2.328 239 D HA 0.144 4.784 4.640 0.000 0.000 0.226 239 D C 0.382 176.612 176.300 -0.116 0.000 1.066 239 D CA -0.508 53.450 54.000 -0.071 0.000 0.861 239 D CB -0.591 40.188 40.800 -0.035 0.000 0.912 239 D HN 0.359 nan 8.370 nan 0.000 0.521 240 L N 2.080 123.210 121.223 -0.155 0.000 2.559 240 L HA 0.094 4.434 4.340 0.000 0.000 0.274 240 L C 0.299 177.002 176.870 -0.279 0.000 1.205 240 L CA 0.620 55.311 54.840 -0.249 0.000 0.907 240 L CB 0.014 41.864 42.059 -0.348 0.000 1.153 240 L HN 0.272 nan 8.230 nan 0.000 0.490 241 E N 4.693 124.681 120.200 -0.354 0.000 2.449 241 E HA 0.638 4.988 4.350 0.000 0.000 0.278 241 E C -1.276 175.120 176.600 -0.340 0.000 0.992 241 E CA -1.008 55.199 56.400 -0.321 0.000 0.807 241 E CB 1.410 30.934 29.700 -0.293 0.000 1.350 241 E HN 0.499 nan 8.360 nan 0.000 0.462 242 I N -0.866 119.590 120.570 -0.190 0.000 2.433 242 I HA 0.573 4.743 4.170 0.000 0.000 0.292 242 I C -0.788 175.308 176.117 -0.036 0.000 1.001 242 I CA -0.826 60.414 61.300 -0.099 0.000 1.119 242 I CB 2.111 40.097 38.000 -0.024 0.000 1.289 242 I HN 0.298 nan 8.210 nan 0.000 0.438 243 S N 4.616 120.346 115.700 0.051 0.000 2.437 243 S HA 0.482 4.952 4.470 0.000 0.000 0.305 243 S C -0.552 174.080 174.600 0.054 0.000 1.109 243 S CA -0.529 57.720 58.200 0.082 0.000 1.099 243 S CB 1.153 64.459 63.200 0.176 0.000 1.004 243 S HN 0.712 nan 8.310 nan 0.000 0.475 244 C N 2.979 122.298 119.300 0.033 0.000 2.281 244 C HA 0.416 4.876 4.460 0.000 0.000 0.325 244 C C 0.351 175.351 174.990 0.017 0.000 1.282 244 C CA -0.696 58.338 59.018 0.027 0.000 1.640 244 C CB -0.408 27.348 27.740 0.027 0.000 2.288 244 C HN 0.980 nan 8.230 nan 0.000 0.507 245 D N 1.694 122.101 120.400 0.012 0.000 2.911 245 D HA -0.198 4.443 4.640 0.000 0.000 0.227 245 D C 1.018 177.309 176.300 -0.016 0.000 1.164 245 D CA 1.815 55.816 54.000 0.002 0.000 0.782 245 D CB -1.254 39.552 40.800 0.010 0.000 1.094 245 D HN 1.046 nan 8.370 nan 0.000 0.425 246 S N -1.928 113.752 115.700 -0.034 0.000 3.445 246 S HA -0.382 4.088 4.470 0.000 0.000 0.319 246 S C 1.020 175.600 174.600 -0.033 0.000 1.209 246 S CA 2.461 60.621 58.200 -0.066 0.000 0.934 246 S CB -0.958 62.169 63.200 -0.121 0.000 0.999 246 S HN 0.679 nan 8.310 nan 0.000 0.582 247 Q N -1.013 118.782 119.800 -0.009 0.000 2.384 247 Q HA 0.478 4.818 4.340 0.000 0.000 0.264 247 Q C 0.004 176.008 176.000 0.007 0.000 0.825 247 Q CA 0.482 56.285 55.803 -0.001 0.000 0.984 247 Q CB 0.822 29.564 28.738 0.007 0.000 1.183 247 Q HN 0.728 nan 8.270 nan 0.000 0.537 248 I N 1.193 121.770 120.570 0.013 0.000 2.382 248 I HA 0.471 4.641 4.170 0.000 0.000 0.286 248 I C -0.918 175.208 176.117 0.015 0.000 1.002 248 I CA -0.794 60.514 61.300 0.015 0.000 1.135 248 I CB 1.908 39.920 38.000 0.019 0.000 1.288 248 I HN -0.055 nan 8.210 nan 0.000 0.448 249 A N 8.076 130.902 122.820 0.010 0.000 2.287 249 A HA 0.816 5.136 4.320 0.000 0.000 0.317 249 A C -0.709 176.866 177.584 -0.015 0.000 1.220 249 A CA -0.456 51.582 52.037 0.002 0.000 0.835 249 A CB 0.553 19.558 19.000 0.008 0.000 1.180 249 A HN 0.700 nan 8.150 nan 0.000 0.500 250 L N 4.211 125.417 121.223 -0.029 0.000 2.298 250 L HA 0.394 4.734 4.340 0.000 0.000 0.284 250 L C -2.415 174.419 176.870 -0.058 0.000 1.013 250 L CA -2.112 52.710 54.840 -0.031 0.000 0.824 250 L CB 1.818 43.867 42.059 -0.015 0.000 1.221 250 L HN 0.422 nan 8.230 nan 0.000 0.418 251 P HA 0.185 nan 4.420 nan 0.000 0.271 251 P C -0.612 176.646 177.300 -0.070 0.000 1.216 251 P CA 0.130 63.187 63.100 -0.072 0.000 0.776 251 P CB 0.716 32.386 31.700 -0.050 0.000 0.881 252 I N 2.612 123.118 120.570 -0.107 0.000 2.359 252 I HA 0.203 4.373 4.170 0.000 0.000 0.284 252 I C 0.714 176.781 176.117 -0.084 0.000 1.018 252 I CA -0.548 60.697 61.300 -0.093 0.000 1.173 252 I CB 0.709 38.602 38.000 -0.178 0.000 1.326 252 I HN 0.202 nan 8.210 nan 0.000 0.462 253 Q N 3.430 123.209 119.800 -0.035 0.000 2.394 253 Q HA 0.115 4.455 4.340 0.000 0.000 0.248 253 Q C 0.078 176.075 176.000 -0.005 0.000 0.992 253 Q CA -0.528 55.260 55.803 -0.025 0.000 0.888 253 Q CB 0.962 29.694 28.738 -0.011 0.000 1.257 253 Q HN 0.404 nan 8.270 nan 0.000 0.462 254 E N 0.166 120.361 120.200 -0.008 0.000 2.652 254 E HA -0.027 4.323 4.350 0.000 0.000 0.255 254 E C 0.630 177.249 176.600 0.031 0.000 0.952 254 E CA 1.663 58.071 56.400 0.013 0.000 0.947 254 E CB -0.285 29.414 29.700 -0.003 0.000 0.912 254 E HN 0.735 nan 8.360 nan 0.000 0.489 255 G N 3.500 112.335 108.800 0.058 0.000 2.176 255 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 255 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 255 G C -0.022 174.914 174.900 0.062 0.000 0.979 255 G CA 0.300 45.431 45.100 0.052 0.000 0.641 255 G HN 0.546 nan 8.290 nan 0.000 0.530 256 E N 1.021 121.278 120.200 0.094 0.000 2.222 256 E HA 0.542 4.892 4.350 0.000 0.000 0.272 256 E C -0.393 176.323 176.600 0.194 0.000 0.982 256 E CA -0.343 56.119 56.400 0.104 0.000 0.842 256 E CB 1.354 31.102 29.700 0.081 0.000 1.144 256 E HN 0.445 nan 8.360 nan 0.000 0.397 257 D N -0.345 120.132 120.400 0.127 0.000 2.714 257 D HA 0.462 5.102 4.640 0.000 0.000 0.278 257 D C -0.941 175.422 176.300 0.105 0.000 1.102 257 D CA -0.781 53.277 54.000 0.097 0.000 1.108 257 D CB 1.054 41.799 40.800 -0.092 0.000 1.444 257 D HN 0.158 nan 8.370 nan 0.000 0.568 258 V N 0.155 120.096 119.914 0.044 0.000 2.656 258 V HA 0.464 4.585 4.120 0.000 0.000 0.307 258 V C -0.947 175.149 176.094 0.002 0.000 1.051 258 V CA -0.834 61.505 62.300 0.066 0.000 0.893 258 V CB 1.610 33.524 31.823 0.151 0.000 0.999 258 V HN 0.539 nan 8.190 nan 0.000 0.426 259 L N 6.233 127.460 121.223 0.006 0.000 2.356 259 L HA 0.711 5.051 4.340 0.000 0.000 0.277 259 L C -0.848 176.025 176.870 0.005 0.000 0.996 259 L CA 0.094 54.930 54.840 -0.006 0.000 0.822 259 L CB 1.412 43.462 42.059 -0.015 0.000 1.256 259 L HN 0.561 nan 8.230 nan 0.000 0.413 260 I N 5.544 126.118 120.570 0.006 0.000 2.465 260 I HA 0.626 4.796 4.170 0.000 0.000 0.291 260 I C -0.415 175.707 176.117 0.007 0.000 1.014 260 I CA -0.584 60.724 61.300 0.013 0.000 1.093 260 I CB 1.542 39.557 38.000 0.024 0.000 1.267 260 I HN 0.679 nan 8.210 nan 0.000 0.431 261 R N 4.357 124.859 120.500 0.004 0.000 2.764 261 R HA 0.564 4.904 4.340 0.000 0.000 0.270 261 R C -0.985 175.308 176.300 -0.011 0.000 1.014 261 R CA -1.128 54.964 56.100 -0.013 0.000 0.904 261 R CB 1.447 31.730 30.300 -0.028 0.000 1.236 261 R HN 0.490 nan 8.270 nan 0.000 0.466 262 R N 1.249 121.718 120.500 -0.052 0.000 2.449 262 R HA 0.111 4.451 4.340 0.000 0.000 0.296 262 R C -0.376 175.874 176.300 -0.083 0.000 1.047 262 R CA -0.285 55.774 56.100 -0.069 0.000 1.018 262 R CB 0.545 30.677 30.300 -0.279 0.000 0.962 262 R HN 0.648 nan 8.270 nan 0.000 0.428 263 C N 4.233 123.478 119.300 -0.090 0.000 2.679 263 C HA 0.023 4.483 4.460 0.000 0.000 0.417 263 C C 1.222 176.058 174.990 -0.257 0.000 1.302 263 C CA -0.446 58.413 59.018 -0.265 0.000 1.973 263 C CB -0.091 27.367 27.740 -0.470 0.000 2.715 263 C HN 0.853 nan 8.230 nan 0.000 0.628 264 D N 1.313 121.560 120.400 -0.255 0.000 2.312 264 D HA 0.049 4.689 4.640 0.000 0.000 0.211 264 D C -0.026 176.274 176.300 -0.000 0.000 0.964 264 D CA 1.249 55.202 54.000 -0.078 0.000 0.877 264 D CB -0.074 40.736 40.800 0.016 0.000 0.924 264 D HN 0.797 nan 8.370 nan 0.000 0.515 265 Y N -0.438 119.863 120.300 0.002 0.000 2.524 265 Y HA 0.530 5.080 4.550 0.000 0.000 0.344 265 Y C 0.152 176.050 175.900 -0.005 0.000 1.012 265 Y CA -1.443 56.616 58.100 -0.069 0.000 1.068 265 Y CB 0.819 39.187 38.460 -0.154 0.000 1.249 265 Y HN -0.080 nan 8.280 nan 0.000 0.468 266 H N 1.839 121.034 119.070 0.209 0.000 2.679 266 H HA 0.540 5.096 4.556 0.000 0.000 0.367 266 H C -1.595 173.820 175.328 0.145 0.000 1.162 266 H CA -1.288 54.847 56.048 0.145 0.000 1.181 266 H CB 2.286 32.115 29.762 0.113 0.000 1.693 266 H HN 0.829 nan 8.280 nan 0.000 0.538 267 L N 1.986 123.344 121.223 0.224 0.000 2.367 267 L HA 0.193 4.533 4.340 0.000 0.000 0.275 267 L C -0.621 176.360 176.870 0.184 0.000 1.129 267 L CA 0.002 54.929 54.840 0.145 0.000 0.839 267 L CB 0.097 42.209 42.059 0.089 0.000 1.133 267 L HN 0.633 nan 8.230 nan 0.000 0.453 268 N N 5.768 124.547 118.700 0.132 0.000 2.521 268 N HA 0.359 5.099 4.740 0.000 0.000 0.236 268 N C -0.964 174.545 175.510 -0.001 0.000 1.067 268 N CA -0.300 52.816 53.050 0.111 0.000 0.939 268 N CB 0.519 39.075 38.487 0.115 0.000 1.201 268 N HN 0.532 nan 8.380 nan 0.000 0.511 269 L N 3.101 124.285 121.223 -0.065 0.000 2.375 269 L HA 0.540 4.880 4.340 0.000 0.000 0.271 269 L C 0.182 176.863 176.870 -0.316 0.000 1.107 269 L CA -0.909 53.792 54.840 -0.231 0.000 0.806 269 L CB 0.760 42.619 42.059 -0.334 0.000 1.146 269 L HN 0.468 nan 8.230 nan 0.000 0.447 270 I N -1.538 118.801 120.570 -0.386 0.000 2.569 270 I HA 0.533 4.703 4.170 0.000 0.000 0.296 270 I C -0.898 174.953 176.117 -0.443 0.000 1.028 270 I CA -0.657 60.441 61.300 -0.337 0.000 1.082 270 I CB 2.078 39.919 38.000 -0.265 0.000 1.264 270 I HN 0.432 nan 8.210 nan 0.000 0.429 271 H N 2.982 122.022 119.070 -0.049 0.000 2.622 271 H HA 0.509 5.065 4.556 0.000 0.000 0.363 271 H C -2.607 172.756 175.328 0.058 0.000 1.151 271 H CA -1.968 54.009 56.048 -0.118 0.000 1.184 271 H CB 2.100 31.654 29.762 -0.347 0.000 1.643 271 H HN 0.379 nan 8.280 nan 0.000 0.531 272 P HA -0.035 nan 4.420 nan 0.000 0.267 272 P C 1.020 178.453 177.300 0.221 0.000 1.201 272 P CA 0.090 63.301 63.100 0.184 0.000 0.775 272 P CB 1.301 33.083 31.700 0.137 0.000 0.854 273 K N 1.846 122.351 120.400 0.175 0.000 2.152 273 K HA -0.179 4.141 4.320 0.000 0.000 0.206 273 K C 0.993 177.676 176.600 0.139 0.000 1.048 273 K CA 1.679 58.055 56.287 0.148 0.000 0.933 273 K CB -0.168 32.392 32.500 0.101 0.000 0.721 273 K HN 0.558 nan 8.250 nan 0.000 0.447 274 D N -0.805 119.670 120.400 0.125 0.000 2.328 274 D HA -0.133 4.507 4.640 0.000 0.000 0.221 274 D C 0.118 176.475 176.300 0.094 0.000 1.072 274 D CA -0.429 53.625 54.000 0.089 0.000 0.850 274 D CB -0.693 40.141 40.800 0.056 0.000 0.922 274 D HN 0.177 nan 8.370 nan 0.000 0.516 275 Y N 1.708 122.021 120.300 0.020 0.000 2.712 275 Y HA 0.228 4.779 4.550 0.000 0.000 0.333 275 Y C -0.266 175.607 175.900 -0.044 0.000 1.225 275 Y CA 0.045 58.126 58.100 -0.033 0.000 1.499 275 Y CB 0.710 39.125 38.460 -0.075 0.000 1.288 275 Y HN -0.068 nan 8.280 nan 0.000 0.575 276 S N 6.146 121.357 115.700 -0.814 0.000 2.733 276 S HA 0.145 4.615 4.470 0.000 0.000 0.294 276 S C 0.108 174.153 174.600 -0.924 0.000 1.149 276 S CA -0.782 56.999 58.200 -0.699 0.000 1.034 276 S CB 0.143 63.189 63.200 -0.257 0.000 1.015 276 S HN 0.811 nan 8.310 nan 0.000 0.486 277 Y N 5.878 125.586 120.300 -0.987 0.000 2.081 277 Y HA -0.171 4.379 4.550 0.000 0.000 0.280 277 Y C 1.060 176.703 175.900 -0.428 0.000 1.163 277 Y CA 2.187 59.918 58.100 -0.616 0.000 1.135 277 Y CB -0.387 37.803 38.460 -0.451 0.000 0.970 277 Y HN 0.779 nan 8.280 nan 0.000 0.498 278 F N 0.651 120.439 119.950 -0.270 0.000 2.234 278 F HA -0.176 4.351 4.527 0.000 0.000 0.299 278 F C 2.605 178.237 175.800 -0.280 0.000 1.087 278 F CA 1.625 59.463 58.000 -0.269 0.000 1.340 278 F CB -0.997 37.990 39.000 -0.021 0.000 1.031 278 F HN 0.255 nan 8.300 nan 0.000 0.500 279 N N 0.026 118.662 118.700 -0.107 0.000 2.084 279 N HA -0.174 4.566 4.740 0.000 0.000 0.190 279 N C 1.669 177.038 175.510 -0.235 0.000 1.030 279 N CA 2.053 55.018 53.050 -0.142 0.000 0.849 279 N CB -0.133 38.267 38.487 -0.144 0.000 1.012 279 N HN 0.211 nan 8.380 nan 0.000 0.423 280 T N 2.081 116.426 114.554 -0.350 0.000 2.652 280 T HA -0.153 4.198 4.350 0.000 0.000 0.267 280 T C 1.983 176.393 174.700 -0.483 0.000 1.039 280 T CA 1.028 62.874 62.100 -0.422 0.000 1.153 280 T CB -0.485 68.113 68.868 -0.449 0.000 0.863 280 T HN 0.149 nan 8.240 nan 0.000 0.428 281 L N 1.228 122.153 121.223 -0.498 0.000 1.990 281 L HA -0.136 4.204 4.340 0.000 0.000 0.213 281 L C 2.549 179.125 176.870 -0.489 0.000 1.072 281 L CA 1.856 56.438 54.840 -0.429 0.000 0.755 281 L CB -0.922 40.770 42.059 -0.613 0.000 0.889 281 L HN 0.130 nan 8.230 nan 0.000 0.432 282 S N -1.383 114.117 115.700 -0.333 0.000 2.368 282 S HA -0.184 4.286 4.470 0.000 0.000 0.225 282 S C 1.776 176.281 174.600 -0.158 0.000 1.030 282 S CA 1.681 59.771 58.200 -0.183 0.000 0.999 282 S CB -0.495 62.721 63.200 0.026 0.000 0.844 282 S HN 0.627 nan 8.310 nan 0.000 0.459 283 T N 2.215 116.662 114.554 -0.179 0.000 2.737 283 T HA -0.044 4.306 4.350 0.000 0.000 0.265 283 T C 1.812 176.412 174.700 -0.167 0.000 1.038 283 T CA 1.055 63.066 62.100 -0.149 0.000 1.144 283 T CB -0.180 68.591 68.868 -0.163 0.000 0.866 283 T HN 0.373 nan 8.240 nan 0.000 0.434 284 K N 0.369 120.619 120.400 -0.250 0.000 2.057 284 K HA 0.013 4.333 4.320 0.000 0.000 0.207 284 K C 1.732 178.254 176.600 -0.130 0.000 1.049 284 K CA 0.962 57.119 56.287 -0.216 0.000 0.931 284 K CB -0.166 32.125 32.500 -0.348 0.000 0.714 284 K HN 0.165 nan 8.250 nan 0.000 0.440 285 L N -0.517 120.583 121.223 -0.205 0.000 2.567 285 L HA 0.153 4.493 4.340 0.000 0.000 0.225 285 L C 0.894 177.776 176.870 0.020 0.000 1.119 285 L CA 0.761 55.506 54.840 -0.158 0.000 0.871 285 L CB -0.078 41.697 42.059 -0.473 0.000 1.036 285 L HN 0.393 nan 8.230 nan 0.000 0.459 286 G N -1.627 107.180 108.800 0.011 0.000 2.256 286 G HA2 -0.265 3.695 3.960 0.000 0.000 0.272 286 G HA3 -0.265 3.695 3.960 0.000 0.000 0.272 286 G C -0.290 174.782 174.900 0.288 0.000 1.076 286 G CA -0.282 44.885 45.100 0.112 0.000 0.882 286 G HN 0.097 nan 8.290 nan 0.000 0.497 287 W N 0.605 121.898 121.300 -0.011 0.000 2.237 287 W HA 0.667 5.327 4.660 0.000 0.000 0.335 287 W C 0.973 177.472 176.519 -0.033 0.000 1.230 287 W CA -0.921 56.415 57.345 -0.015 0.000 1.253 287 W CB 0.596 30.055 29.460 -0.002 0.000 1.129 287 W HN 0.234 nan 8.180 nan 0.000 0.590 288 S N 2.067 117.856 115.700 0.148 0.000 2.576 288 S HA 0.241 4.712 4.470 0.000 0.000 0.276 288 S C 0.471 175.089 174.600 0.031 0.000 1.339 288 S CA -0.540 57.685 58.200 0.042 0.000 1.039 288 S CB 1.123 64.303 63.200 -0.033 0.000 0.902 288 S HN 0.256 nan 8.310 nan 0.000 0.516 289 K N 0.837 121.231 120.400 -0.011 0.000 2.651 289 K HA 0.353 4.673 4.320 0.000 0.000 0.283 289 K C -0.127 176.419 176.600 -0.090 0.000 1.018 289 K CA -0.984 55.285 56.287 -0.030 0.000 1.127 289 K CB 0.180 32.666 32.500 -0.023 0.000 1.501 289 K HN 0.252 nan 8.250 nan 0.000 0.608 290 K N 1.479 121.823 120.400 -0.092 0.000 2.524 290 K HA -0.065 4.255 4.320 0.000 0.000 0.279 290 K C 0.610 177.071 176.600 -0.232 0.000 0.993 290 K CA 0.451 56.654 56.287 -0.141 0.000 1.030 290 K CB 0.122 32.572 32.500 -0.083 0.000 0.891 290 K HN 0.404 nan 8.250 nan 0.000 0.488 291 L N 3.061 124.010 121.223 -0.455 0.000 2.467 291 L HA 0.241 4.581 4.340 0.000 0.000 0.213 291 L C 0.103 176.620 176.870 -0.589 0.000 1.053 291 L CA 0.056 54.484 54.840 -0.688 0.000 0.847 291 L CB 0.123 41.450 42.059 -1.220 0.000 1.075 291 L HN 0.510 nan 8.230 nan 0.000 0.479 292 F N 0.000 119.944 119.950 -0.009 0.000 2.286 292 F HA 0.000 4.527 4.527 0.000 0.000 0.279 292 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 292 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 292 F HN 0.000 nan 8.300 nan 0.000 0.574