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 2ba0_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKIVLPGDLL STNPRAAGYG TYVEGGKVYA KIIGLFDQTE THVRVIPLKG DATA SEQUENCE RYTPSVGDVV IGIIREVAAN GWAVDIYSPY QAFLPVSENP EMKPNKKPNE DATA SEQUENCE VLDIGDAIIA KVLNIDPKMK VTLTMKDRIC RPIRFGRIVA INPARVPRVI DATA SEQUENCE GKKGSMIKLL KSELDVQIVV GQNGLIWVNG DRRKVSIAEE AIYLIEQEAH DATA SEQUENCE TEGLTDRVAE FIKRRKADVG IQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.354 176.300 0.090 0.000 0.893 2 R CA 0.000 56.155 56.100 0.091 0.000 0.921 2 R CB 0.000 30.358 30.300 0.096 0.000 0.687 3 K N 1.270 121.742 120.400 0.119 0.000 2.123 3 K HA 0.515 4.835 4.320 0.000 0.000 0.259 3 K C -0.260 176.406 176.600 0.111 0.000 0.960 3 K CA -0.630 55.712 56.287 0.091 0.000 0.872 3 K CB 1.446 33.980 32.500 0.057 0.000 1.079 3 K HN 0.338 nan 8.250 nan 0.000 0.440 4 I N 3.053 123.671 120.570 0.080 0.000 2.395 4 I HA 0.129 4.299 4.170 0.000 0.000 0.289 4 I C 0.133 176.298 176.117 0.080 0.000 1.023 4 I CA -0.772 60.578 61.300 0.084 0.000 1.350 4 I CB 1.125 39.163 38.000 0.064 0.000 1.409 4 I HN 0.283 nan 8.210 nan 0.000 0.507 5 V N 5.269 125.244 119.914 0.100 0.000 2.864 5 V HA 0.655 4.775 4.120 0.000 0.000 0.314 5 V C -0.538 175.607 176.094 0.086 0.000 1.073 5 V CA -0.860 61.494 62.300 0.090 0.000 0.956 5 V CB 1.952 33.850 31.823 0.126 0.000 1.023 5 V HN 0.548 nan 8.190 nan 0.000 0.435 6 L N 2.838 124.106 121.223 0.075 0.000 2.322 6 L HA 0.632 4.972 4.340 0.000 0.000 0.269 6 L C -2.318 174.605 176.870 0.089 0.000 1.012 6 L CA -2.205 52.678 54.840 0.072 0.000 0.815 6 L CB 2.351 44.442 42.059 0.054 0.000 1.295 6 L HN 0.444 nan 8.230 nan 0.000 0.438 7 P HA 0.008 nan 4.420 nan 0.000 0.265 7 P C 0.647 178.015 177.300 0.112 0.000 1.193 7 P CA 0.879 64.043 63.100 0.108 0.000 0.765 7 P CB 0.912 32.653 31.700 0.068 0.000 0.823 8 G N 2.292 111.196 108.800 0.174 0.000 2.232 8 G HA2 -0.175 3.785 3.960 0.000 0.000 0.226 8 G HA3 -0.175 3.785 3.960 0.000 0.000 0.226 8 G C -0.168 174.848 174.900 0.194 0.000 0.996 8 G CA -0.246 44.931 45.100 0.129 0.000 0.626 8 G HN 0.514 nan 8.290 nan 0.000 0.509 9 D N 0.633 121.140 120.400 0.177 0.000 2.424 9 D HA 0.440 5.080 4.640 0.000 0.000 0.244 9 D C 0.503 176.909 176.300 0.176 0.000 1.134 9 D CA -0.247 53.841 54.000 0.147 0.000 0.881 9 D CB 1.364 42.212 40.800 0.080 0.000 1.191 9 D HN 0.306 nan 8.370 nan 0.000 0.445 10 L N 3.099 124.379 121.223 0.095 0.000 2.313 10 L HA 0.161 4.501 4.340 0.000 0.000 0.282 10 L C 0.197 176.980 176.870 -0.145 0.000 1.092 10 L CA 0.350 55.127 54.840 -0.106 0.000 0.831 10 L CB 0.389 42.387 42.059 -0.103 0.000 1.159 10 L HN 0.486 nan 8.230 nan 0.000 0.442 11 L N 3.049 124.171 121.223 -0.169 0.000 2.537 11 L HA 0.380 4.720 4.340 0.000 0.000 0.224 11 L C 0.689 177.532 176.870 -0.046 0.000 1.065 11 L CA 0.327 55.126 54.840 -0.069 0.000 0.860 11 L CB 0.142 42.287 42.059 0.144 0.000 1.086 11 L HN 0.739 nan 8.230 nan 0.000 0.482 12 S N -1.215 114.414 115.700 -0.118 0.000 2.615 12 S HA 0.256 4.726 4.470 0.000 0.000 0.268 12 S C 0.123 174.641 174.600 -0.137 0.000 1.146 12 S CA 0.144 58.296 58.200 -0.080 0.000 0.818 12 S CB 1.337 64.533 63.200 -0.006 0.000 1.111 12 S HN 0.143 nan 8.310 nan 0.000 0.465 13 T N -0.307 114.195 114.554 -0.088 0.000 3.044 13 T HA 0.312 4.662 4.350 0.000 0.000 0.260 13 T C 0.110 174.776 174.700 -0.056 0.000 1.019 13 T CA -0.025 62.023 62.100 -0.086 0.000 0.921 13 T CB -0.488 68.344 68.868 -0.061 0.000 1.053 13 T HN 0.447 nan 8.240 nan 0.000 0.533 14 N N 2.916 121.592 118.700 -0.040 0.000 2.699 14 N HA 0.333 5.073 4.740 0.000 0.000 0.232 14 N C -1.713 173.791 175.510 -0.011 0.000 1.027 14 N CA -2.627 50.411 53.050 -0.019 0.000 0.920 14 N CB 1.643 40.126 38.487 -0.006 0.000 1.148 14 N HN -0.042 nan 8.380 nan 0.000 0.509 15 P HA -0.142 nan 4.420 nan 0.000 0.223 15 P C 0.566 177.885 177.300 0.031 0.000 1.144 15 P CA 0.895 63.994 63.100 -0.002 0.000 0.783 15 P CB 0.352 32.051 31.700 -0.001 0.000 0.771 16 R N -0.352 120.168 120.500 0.034 0.000 2.316 16 R HA 0.147 4.487 4.340 0.000 0.000 0.202 16 R C 1.749 178.108 176.300 0.098 0.000 1.029 16 R CA 0.793 56.926 56.100 0.055 0.000 1.018 16 R CB -0.239 30.078 30.300 0.029 0.000 0.888 16 R HN 0.152 nan 8.270 nan 0.000 0.471 17 A N 0.748 123.625 122.820 0.095 0.000 2.348 17 A HA 0.339 4.659 4.320 0.000 0.000 0.224 17 A C 0.801 178.503 177.584 0.196 0.000 1.227 17 A CA -0.207 51.924 52.037 0.156 0.000 0.885 17 A CB 0.410 19.453 19.000 0.071 0.000 0.933 17 A HN 0.195 nan 8.150 nan 0.000 0.506 18 A N 0.729 123.618 122.820 0.116 0.000 2.513 18 A HA 0.479 4.799 4.320 0.000 0.000 0.274 18 A C 0.946 178.534 177.584 0.007 0.000 1.115 18 A CA 0.617 52.686 52.037 0.053 0.000 0.792 18 A CB -0.659 18.359 19.000 0.030 0.000 1.053 18 A HN 0.709 nan 8.150 nan 0.000 0.515 19 G N 0.746 109.541 108.800 -0.009 0.000 2.890 19 G HA2 0.441 4.401 3.960 0.000 0.000 0.189 19 G HA3 0.441 4.401 3.960 0.000 0.000 0.189 19 G C -0.385 174.509 174.900 -0.011 0.000 1.342 19 G CA -0.725 44.315 45.100 -0.099 0.000 1.026 19 G HN 0.685 nan 8.290 nan 0.000 0.579 20 Y N 0.626 120.867 120.300 -0.097 0.000 2.620 20 Y HA 0.338 4.888 4.550 0.000 0.000 0.330 20 Y C 1.297 177.194 175.900 -0.005 0.000 1.186 20 Y CA 1.356 59.426 58.100 -0.050 0.000 1.467 20 Y CB 0.550 38.978 38.460 -0.053 0.000 1.262 20 Y HN 1.163 nan 8.280 nan 0.000 0.550 21 G N 3.244 111.697 108.800 -0.578 0.000 2.136 21 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 21 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 21 G C -0.005 174.858 174.900 -0.061 0.000 0.989 21 G CA 0.382 45.272 45.100 -0.349 0.000 0.682 21 G HN 1.213 nan 8.290 nan 0.000 0.522 22 T N -2.185 112.363 114.554 -0.011 0.000 2.887 22 T HA 0.834 5.184 4.350 0.000 0.000 0.292 22 T C -0.572 174.241 174.700 0.189 0.000 1.087 22 T CA -0.248 61.913 62.100 0.102 0.000 1.009 22 T CB 2.824 71.721 68.868 0.049 0.000 1.203 22 T HN 1.654 nan 8.240 nan 0.000 0.518 23 Y N -1.428 118.909 120.300 0.060 0.000 2.625 23 Y HA 0.783 5.333 4.550 0.000 0.000 0.338 23 Y C -1.935 174.038 175.900 0.122 0.000 1.123 23 Y CA -1.600 56.541 58.100 0.068 0.000 1.046 23 Y CB 0.945 39.439 38.460 0.056 0.000 1.299 23 Y HN 0.556 nan 8.280 nan 0.000 0.464 24 V N 1.928 121.911 119.914 0.114 0.000 2.459 24 V HA 0.610 4.730 4.120 0.000 0.000 0.295 24 V C -0.921 175.269 176.094 0.160 0.000 1.029 24 V CA -0.497 61.826 62.300 0.039 0.000 0.874 24 V CB 1.330 33.182 31.823 0.048 0.000 0.985 24 V HN 0.812 nan 8.190 nan 0.000 0.438 25 E N 2.553 122.850 120.200 0.161 0.000 2.291 25 E HA 0.548 4.898 4.350 0.000 0.000 0.276 25 E C 0.327 177.039 176.600 0.185 0.000 0.896 25 E CA 0.212 56.740 56.400 0.213 0.000 0.774 25 E CB 1.606 31.466 29.700 0.268 0.000 1.227 25 E HN 1.045 nan 8.360 nan 0.000 0.413 26 G N 2.935 111.805 108.800 0.116 0.000 2.283 26 G HA2 -0.152 3.808 3.960 0.000 0.000 0.280 26 G HA3 -0.152 3.808 3.960 0.000 0.000 0.280 26 G C 0.936 175.871 174.900 0.059 0.000 1.029 26 G CA 0.765 45.916 45.100 0.086 0.000 0.840 26 G HN 1.695 nan 8.290 nan 0.000 0.505 27 G N -1.781 107.045 108.800 0.043 0.000 2.153 27 G HA2 -0.255 3.705 3.960 0.000 0.000 0.252 27 G HA3 -0.255 3.705 3.960 0.000 0.000 0.252 27 G C 0.279 175.159 174.900 -0.034 0.000 0.994 27 G CA 1.347 46.452 45.100 0.009 0.000 0.698 27 G HN 1.071 nan 8.290 nan 0.000 0.521 28 K N -1.038 119.325 120.400 -0.061 0.000 2.395 28 K HA 0.731 5.051 4.320 0.000 0.000 0.245 28 K C -0.544 175.827 176.600 -0.382 0.000 1.017 28 K CA -0.995 55.149 56.287 -0.238 0.000 0.852 28 K CB 2.790 35.091 32.500 -0.330 0.000 1.311 28 K HN 0.071 nan 8.250 nan 0.000 0.452 29 V N 2.169 121.762 119.914 -0.535 0.000 2.409 29 V HA 0.387 4.507 4.120 0.000 0.000 0.291 29 V C -1.238 174.454 176.094 -0.671 0.000 1.020 29 V CA -0.850 61.174 62.300 -0.460 0.000 0.848 29 V CB 0.214 31.916 31.823 -0.201 0.000 0.990 29 V HN 0.585 nan 8.190 nan 0.000 0.430 30 Y N 1.891 121.950 120.300 -0.401 0.000 2.587 30 Y HA 0.792 5.342 4.550 0.000 0.000 0.337 30 Y C 0.555 176.382 175.900 -0.122 0.000 1.065 30 Y CA -0.945 56.976 58.100 -0.299 0.000 1.126 30 Y CB 1.638 39.838 38.460 -0.432 0.000 1.279 30 Y HN 0.703 nan 8.280 nan 0.000 0.489 31 A N 1.271 124.213 122.820 0.203 0.000 2.354 31 A HA 0.422 4.742 4.320 0.000 0.000 0.269 31 A C 0.568 178.325 177.584 0.288 0.000 1.109 31 A CA -0.576 51.582 52.037 0.203 0.000 0.800 31 A CB 0.409 19.511 19.000 0.170 0.000 1.045 31 A HN 0.956 nan 8.150 nan 0.000 0.489 32 K N 1.522 122.061 120.400 0.232 0.000 2.380 32 K HA 0.321 4.641 4.320 0.000 0.000 0.198 32 K C 0.197 176.835 176.600 0.064 0.000 1.070 32 K CA 0.291 56.682 56.287 0.172 0.000 1.040 32 K CB -0.153 32.420 32.500 0.122 0.000 0.903 32 K HN 0.744 nan 8.250 nan 0.000 0.549 33 I N -2.081 118.524 120.570 0.058 0.000 3.239 33 I HA 0.499 4.669 4.170 0.000 0.000 0.314 33 I C -0.571 175.586 176.117 0.066 0.000 1.126 33 I CA -1.633 59.692 61.300 0.042 0.000 0.973 33 I CB 1.686 39.696 38.000 0.017 0.000 1.252 33 I HN -0.127 nan 8.210 nan 0.000 0.463 34 I N 1.386 121.994 120.570 0.063 0.000 2.662 34 I HA 0.735 4.905 4.170 0.000 0.000 0.291 34 I C 0.297 176.464 176.117 0.083 0.000 1.046 34 I CA 0.559 61.902 61.300 0.071 0.000 1.361 34 I CB 1.108 39.144 38.000 0.060 0.000 1.429 34 I HN 1.024 nan 8.210 nan 0.000 0.558 35 G N 5.912 114.767 108.800 0.092 0.000 2.343 35 G HA2 0.226 4.186 3.960 0.000 0.000 0.289 35 G HA3 0.226 4.186 3.960 0.000 0.000 0.289 35 G C -2.091 172.876 174.900 0.112 0.000 1.295 35 G CA -0.959 44.201 45.100 0.100 0.000 0.869 35 G HN 0.442 nan 8.290 nan 0.000 0.522 36 L N 0.631 121.919 121.223 0.108 0.000 2.292 36 L HA 0.628 4.968 4.340 0.000 0.000 0.284 36 L C 0.076 177.028 176.870 0.137 0.000 1.065 36 L CA -0.701 54.209 54.840 0.116 0.000 0.806 36 L CB 0.945 43.052 42.059 0.080 0.000 1.175 36 L HN 0.509 nan 8.230 nan 0.000 0.431 37 F N 3.579 123.557 119.950 0.046 0.000 2.438 37 F HA 0.413 4.940 4.527 0.000 0.000 0.356 37 F C -0.051 175.774 175.800 0.040 0.000 1.099 37 F CA -0.116 57.910 58.000 0.043 0.000 1.185 37 F CB 0.666 39.685 39.000 0.032 0.000 1.115 37 F HN 0.590 nan 8.300 nan 0.000 0.526 38 D N 4.546 124.459 120.400 -0.811 0.000 2.934 38 D HA 0.224 4.864 4.640 0.000 0.000 0.230 38 D C -1.789 174.116 176.300 -0.657 0.000 1.204 38 D CA -0.444 53.228 54.000 -0.547 0.000 0.873 38 D CB 1.679 42.350 40.800 -0.216 0.000 1.645 38 D HN 0.667 nan 8.370 nan 0.000 0.502 39 Q N 2.181 121.747 119.800 -0.390 0.000 2.333 39 Q HA 0.547 4.887 4.340 0.000 0.000 0.267 39 Q C -0.410 175.534 176.000 -0.093 0.000 1.012 39 Q CA -0.653 55.019 55.803 -0.219 0.000 0.824 39 Q CB 1.459 30.151 28.738 -0.078 0.000 1.290 39 Q HN 0.685 nan 8.270 nan 0.000 0.449 40 T N -0.672 113.848 114.554 -0.057 0.000 2.902 40 T HA 0.218 4.568 4.350 0.000 0.000 0.287 40 T C 0.760 175.441 174.700 -0.030 0.000 1.048 40 T CA -0.124 61.958 62.100 -0.030 0.000 0.941 40 T CB 0.601 69.467 68.868 -0.004 0.000 1.432 40 T HN 0.762 nan 8.240 nan 0.000 0.586 41 E N -0.533 119.646 120.200 -0.035 0.000 2.437 41 E HA 0.127 4.477 4.350 0.000 0.000 0.189 41 E C 1.032 177.587 176.600 -0.076 0.000 1.054 41 E CA 0.384 56.759 56.400 -0.042 0.000 0.874 41 E CB -0.231 29.450 29.700 -0.033 0.000 1.011 41 E HN 0.791 nan 8.360 nan 0.000 0.474 42 T N -2.995 111.489 114.554 -0.117 0.000 3.449 42 T HA 0.125 4.475 4.350 0.000 0.000 0.268 42 T C 0.767 175.287 174.700 -0.300 0.000 0.996 42 T CA -0.306 61.643 62.100 -0.251 0.000 1.125 42 T CB -0.122 68.511 68.868 -0.391 0.000 1.172 42 T HN 0.086 nan 8.240 nan 0.000 0.430 43 H N -0.060 119.001 119.070 -0.014 0.000 2.570 43 H HA 0.819 5.375 4.556 0.000 0.000 0.342 43 H C -1.013 174.292 175.328 -0.039 0.000 1.245 43 H CA -0.742 55.297 56.048 -0.015 0.000 1.318 43 H CB 1.857 31.616 29.762 -0.005 0.000 1.694 43 H HN 0.153 nan 8.280 nan 0.000 0.592 44 V N 1.785 121.772 119.914 0.121 0.000 2.540 44 V HA 0.419 4.539 4.120 0.000 0.000 0.302 44 V C -0.570 175.511 176.094 -0.022 0.000 1.035 44 V CA -0.462 61.834 62.300 -0.008 0.000 0.873 44 V CB 1.753 33.624 31.823 0.081 0.000 0.992 44 V HN 0.848 nan 8.190 nan 0.000 0.428 45 R N 3.988 124.401 120.500 -0.145 0.000 2.885 45 R HA 0.886 5.226 4.340 0.000 0.000 0.260 45 R C -1.908 174.356 176.300 -0.060 0.000 1.107 45 R CA -0.891 55.184 56.100 -0.042 0.000 0.978 45 R CB 2.031 32.343 30.300 0.020 0.000 1.227 45 R HN 0.252 nan 8.270 nan 0.000 0.473 46 V N 1.746 121.707 119.914 0.079 0.000 2.419 46 V HA 0.372 4.492 4.120 0.000 0.000 0.287 46 V C -0.440 175.765 176.094 0.185 0.000 1.017 46 V CA -0.676 61.689 62.300 0.109 0.000 0.844 46 V CB 1.377 33.272 31.823 0.120 0.000 1.011 46 V HN 0.578 nan 8.190 nan 0.000 0.429 47 I N 8.236 128.877 120.570 0.118 0.000 2.517 47 I HA 0.216 4.386 4.170 0.000 0.000 0.285 47 I C -1.654 174.548 176.117 0.141 0.000 1.106 47 I CA -1.373 59.997 61.300 0.117 0.000 1.402 47 I CB 1.033 39.061 38.000 0.048 0.000 1.399 47 I HN 0.383 nan 8.210 nan 0.000 0.535 48 P HA 0.074 nan 4.420 nan 0.000 0.270 48 P C 0.019 177.386 177.300 0.111 0.000 1.223 48 P CA 0.022 63.222 63.100 0.167 0.000 0.785 48 P CB 1.534 33.376 31.700 0.236 0.000 0.923 49 L N -0.812 120.469 121.223 0.096 0.000 2.854 49 L HA 0.306 4.646 4.340 0.000 0.000 0.249 49 L C 1.145 178.057 176.870 0.071 0.000 1.091 49 L CA 0.399 55.284 54.840 0.076 0.000 0.935 49 L CB 0.127 42.226 42.059 0.067 0.000 1.367 49 L HN 0.348 nan 8.230 nan 0.000 0.524 50 K N -0.290 120.156 120.400 0.076 0.000 2.430 50 K HA 0.700 5.020 4.320 0.000 0.000 0.268 50 K C -0.620 176.028 176.600 0.080 0.000 1.043 50 K CA -0.251 56.079 56.287 0.070 0.000 0.899 50 K CB 2.797 35.331 32.500 0.056 0.000 1.472 50 K HN -0.016 nan 8.250 nan 0.000 0.451 51 G N 0.716 109.561 108.800 0.075 0.000 2.525 51 G HA2 -0.130 3.830 3.960 0.000 0.000 0.685 51 G HA3 -0.130 3.830 3.960 0.000 0.000 0.685 51 G C -1.150 173.814 174.900 0.106 0.000 1.290 51 G CA -0.922 44.228 45.100 0.082 0.000 0.915 51 G HN 0.423 nan 8.290 nan 0.000 0.548 52 R N -1.039 119.530 120.500 0.115 0.000 2.553 52 R HA 0.428 4.768 4.340 0.000 0.000 0.263 52 R C -0.223 176.201 176.300 0.205 0.000 1.066 52 R CA -0.698 55.495 56.100 0.155 0.000 1.135 52 R CB 0.757 31.139 30.300 0.137 0.000 1.148 52 R HN 0.598 nan 8.270 nan 0.000 0.558 53 Y N 0.996 121.368 120.300 0.120 0.000 2.569 53 Y HA -0.010 4.540 4.550 0.000 0.000 0.332 53 Y C -0.533 175.451 175.900 0.140 0.000 1.120 53 Y CA 0.498 58.667 58.100 0.115 0.000 1.416 53 Y CB 0.467 38.987 38.460 0.099 0.000 1.210 53 Y HN 0.318 nan 8.280 nan 0.000 0.528 54 T N 9.783 124.006 114.554 -0.552 0.000 2.842 54 T HA 0.283 4.633 4.350 0.000 0.000 0.308 54 T C -2.686 171.429 174.700 -0.974 0.000 1.041 54 T CA -1.362 60.390 62.100 -0.579 0.000 0.964 54 T CB 0.906 69.702 68.868 -0.121 0.000 0.972 54 T HN 0.467 nan 8.240 nan 0.000 0.460 55 P HA 0.221 nan 4.420 nan 0.000 0.271 55 P C -0.075 177.007 177.300 -0.363 0.000 1.216 55 P CA -0.182 62.503 63.100 -0.693 0.000 0.776 55 P CB 1.171 32.611 31.700 -0.434 0.000 0.881 56 S N 2.304 117.915 115.700 -0.149 0.000 3.986 56 S HA 0.466 4.936 4.470 0.000 0.000 0.228 56 S C 0.017 174.591 174.600 -0.043 0.000 1.044 56 S CA -0.457 57.696 58.200 -0.078 0.000 1.556 56 S CB 0.366 63.536 63.200 -0.051 0.000 1.056 56 S HN 0.409 nan 8.310 nan 0.000 0.715 57 V N 0.162 120.062 119.914 -0.024 0.000 2.378 57 V HA 0.674 4.794 4.120 0.000 0.000 0.288 57 V C 0.639 176.731 176.094 -0.004 0.000 1.016 57 V CA 0.761 63.056 62.300 -0.009 0.000 0.840 57 V CB -0.128 31.694 31.823 -0.003 0.000 0.994 57 V HN 2.037 nan 8.190 nan 0.000 0.431 58 G N 4.513 113.317 108.800 0.005 0.000 2.176 58 G HA2 -0.180 3.780 3.960 0.000 0.000 0.232 58 G HA3 -0.180 3.780 3.960 0.000 0.000 0.232 58 G C -0.276 174.629 174.900 0.009 0.000 0.986 58 G CA 0.146 45.249 45.100 0.005 0.000 0.643 58 G HN 0.826 nan 8.290 nan 0.000 0.522 59 D N 0.325 120.739 120.400 0.024 0.000 2.304 59 D HA 0.502 5.142 4.640 0.000 0.000 0.250 59 D C 0.673 176.991 176.300 0.030 0.000 1.107 59 D CA -0.163 53.859 54.000 0.036 0.000 0.885 59 D CB 1.837 42.694 40.800 0.095 0.000 1.192 59 D HN 0.183 nan 8.370 nan 0.000 0.436 60 V N 2.569 122.485 119.914 0.003 0.000 2.546 60 V HA 0.467 4.587 4.120 0.000 0.000 0.284 60 V C 0.477 176.551 176.094 -0.034 0.000 1.050 60 V CA -0.493 61.800 62.300 -0.011 0.000 0.981 60 V CB 1.076 32.890 31.823 -0.015 0.000 0.990 60 V HN 0.437 nan 8.190 nan 0.000 0.474 61 V N 3.157 123.053 119.914 -0.030 0.000 3.130 61 V HA 0.748 4.868 4.120 0.000 0.000 0.310 61 V C -0.803 175.267 176.094 -0.040 0.000 1.158 61 V CA -0.934 61.334 62.300 -0.053 0.000 1.029 61 V CB 2.185 33.999 31.823 -0.015 0.000 1.057 61 V HN 0.829 nan 8.190 nan 0.000 0.436 62 I N 1.477 122.023 120.570 -0.040 0.000 2.465 62 I HA 0.937 5.107 4.170 0.000 0.000 0.291 62 I C 0.041 176.162 176.117 0.007 0.000 1.014 62 I CA -0.059 61.217 61.300 -0.040 0.000 1.093 62 I CB 1.444 39.419 38.000 -0.042 0.000 1.267 62 I HN 1.124 nan 8.210 nan 0.000 0.431 63 G N 6.898 115.707 108.800 0.015 0.000 2.949 63 G HA2 0.684 4.644 3.960 0.000 0.000 0.285 63 G HA3 0.684 4.644 3.960 0.000 0.000 0.285 63 G C -1.562 173.387 174.900 0.081 0.000 1.395 63 G CA -0.767 44.398 45.100 0.108 0.000 0.901 63 G HN 0.572 nan 8.290 nan 0.000 0.519 64 I N 0.521 121.190 120.570 0.166 0.000 2.466 64 I HA 0.320 4.490 4.170 0.000 0.000 0.289 64 I C -0.329 175.834 176.117 0.077 0.000 1.026 64 I CA -0.640 60.727 61.300 0.112 0.000 1.078 64 I CB 2.339 40.457 38.000 0.196 0.000 1.249 64 I HN 0.231 nan 8.210 nan 0.000 0.429 65 I N 6.201 126.789 120.570 0.030 0.000 2.483 65 I HA 0.066 4.236 4.170 0.000 0.000 0.291 65 I C 1.461 177.617 176.117 0.065 0.000 1.112 65 I CA 0.232 61.559 61.300 0.045 0.000 1.350 65 I CB 0.333 38.344 38.000 0.018 0.000 1.419 65 I HN 0.672 nan 8.210 nan 0.000 0.523 66 R N 5.298 125.841 120.500 0.071 0.000 2.062 66 R HA -0.038 4.302 4.340 0.000 0.000 0.226 66 R C 0.303 176.647 176.300 0.073 0.000 1.125 66 R CA 1.126 57.262 56.100 0.060 0.000 0.966 66 R CB 0.322 30.643 30.300 0.035 0.000 0.861 66 R HN 0.822 nan 8.270 nan 0.000 0.433 67 E N -1.726 118.536 120.200 0.104 0.000 2.429 67 E HA 0.408 4.758 4.350 0.000 0.000 0.276 67 E C -1.502 175.196 176.600 0.164 0.000 0.953 67 E CA -1.125 55.342 56.400 0.112 0.000 0.787 67 E CB 2.172 31.926 29.700 0.090 0.000 1.307 67 E HN -0.145 nan 8.360 nan 0.000 0.458 68 V N 0.923 120.923 119.914 0.143 0.000 2.378 68 V HA 0.677 4.797 4.120 0.000 0.000 0.288 68 V C -0.396 175.755 176.094 0.095 0.000 1.016 68 V CA -0.440 61.949 62.300 0.148 0.000 0.840 68 V CB 0.955 32.864 31.823 0.144 0.000 0.994 68 V HN 0.827 nan 8.190 nan 0.000 0.431 69 A N 3.624 126.528 122.820 0.140 0.000 2.305 69 A HA 0.803 5.123 4.320 0.000 0.000 0.322 69 A C 1.373 178.965 177.584 0.014 0.000 1.187 69 A CA 0.132 52.234 52.037 0.110 0.000 0.825 69 A CB 1.349 20.457 19.000 0.181 0.000 1.164 69 A HN 1.312 nan 8.150 nan 0.000 0.498 70 A N 2.259 125.063 122.820 -0.026 0.000 1.929 70 A HA -0.259 4.061 4.320 0.000 0.000 0.221 70 A C 1.637 179.155 177.584 -0.110 0.000 1.211 70 A CA 2.259 54.253 52.037 -0.071 0.000 0.657 70 A CB -0.733 18.239 19.000 -0.047 0.000 0.827 70 A HN 1.107 nan 8.150 nan 0.000 0.462 71 N N -0.125 118.557 118.700 -0.030 0.000 2.362 71 N HA 0.333 5.073 4.740 0.000 0.000 0.211 71 N C 0.559 176.015 175.510 -0.090 0.000 1.170 71 N CA 1.284 54.317 53.050 -0.029 0.000 0.828 71 N CB -0.041 38.477 38.487 0.052 0.000 1.034 71 N HN 0.760 nan 8.380 nan 0.000 0.475 72 G N -0.600 107.979 108.800 -0.368 0.000 2.403 72 G HA2 0.096 4.056 3.960 0.000 0.000 0.223 72 G HA3 0.096 4.056 3.960 0.000 0.000 0.223 72 G C -2.152 172.100 174.900 -1.080 0.000 1.287 72 G CA -0.902 43.636 45.100 -0.936 0.000 0.982 72 G HN 0.143 nan 8.290 nan 0.000 0.471 73 W N 0.414 121.309 121.300 -0.676 0.000 2.998 73 W HA 0.673 5.333 4.660 0.000 0.000 0.335 73 W C -0.031 176.192 176.519 -0.493 0.000 1.110 73 W CA -0.694 56.426 57.345 -0.375 0.000 1.230 73 W CB 2.238 31.558 29.460 -0.233 0.000 1.405 73 W HN 1.006 nan 8.180 nan 0.000 0.493 74 A N 2.821 125.793 122.820 0.254 0.000 2.269 74 A HA 0.656 4.976 4.320 0.000 0.000 0.302 74 A C -0.602 177.100 177.584 0.197 0.000 1.266 74 A CA -0.374 51.899 52.037 0.393 0.000 0.894 74 A CB 0.614 19.873 19.000 0.431 0.000 1.147 74 A HN 0.350 nan 8.150 nan 0.000 0.537 75 V N 2.791 122.793 119.914 0.147 0.000 2.513 75 V HA 0.293 4.413 4.120 0.000 0.000 0.299 75 V C -0.367 175.774 176.094 0.079 0.000 1.035 75 V CA -0.726 61.627 62.300 0.089 0.000 0.889 75 V CB 1.848 33.701 31.823 0.050 0.000 0.988 75 V HN 0.908 nan 8.190 nan 0.000 0.440 76 D N 3.704 124.129 120.400 0.042 0.000 2.313 76 D HA 0.305 4.945 4.640 0.000 0.000 0.239 76 D C 0.665 176.985 176.300 0.035 0.000 1.142 76 D CA -0.381 53.580 54.000 -0.065 0.000 0.847 76 D CB 1.262 41.911 40.800 -0.252 0.000 1.082 76 D HN 0.588 nan 8.370 nan 0.000 0.480 77 I N 0.860 121.478 120.570 0.080 0.000 3.904 77 I HA 0.236 4.406 4.170 0.000 0.000 0.333 77 I C -0.490 175.843 176.117 0.361 0.000 1.361 77 I CA -0.631 60.815 61.300 0.244 0.000 1.116 77 I CB -0.397 37.733 38.000 0.218 0.000 1.028 77 I HN 0.151 nan 8.210 nan 0.000 0.398 78 Y N 1.710 122.075 120.300 0.110 0.000 2.971 78 Y HA -0.218 4.332 4.550 0.000 0.000 0.174 78 Y C 0.588 176.588 175.900 0.167 0.000 1.576 78 Y CA 0.779 58.944 58.100 0.109 0.000 0.872 78 Y CB -1.895 36.608 38.460 0.073 0.000 1.396 78 Y HN 0.768 nan 8.280 nan 0.000 0.377 79 S N -0.556 115.287 115.700 0.238 0.000 2.615 79 S HA 0.631 5.101 4.470 0.000 0.000 0.268 79 S C -2.211 172.500 174.600 0.185 0.000 1.146 79 S CA -0.615 57.751 58.200 0.276 0.000 0.818 79 S CB 1.824 65.275 63.200 0.418 0.000 1.111 79 S HN -0.057 nan 8.310 nan 0.000 0.465 80 P HA 0.065 nan 4.420 nan 0.000 0.225 80 P C -0.166 177.063 177.300 -0.119 0.000 1.148 80 P CA 0.906 63.995 63.100 -0.019 0.000 0.779 80 P CB -0.311 31.323 31.700 -0.111 0.000 0.780 81 Y N 1.177 121.481 120.300 0.007 0.000 2.335 81 Y HA 0.219 4.769 4.550 0.000 0.000 0.323 81 Y C 1.550 177.462 175.900 0.021 0.000 1.224 81 Y CA -0.874 57.229 58.100 0.005 0.000 1.241 81 Y CB 0.445 38.901 38.460 -0.006 0.000 1.235 81 Y HN -0.050 nan 8.280 nan 0.000 0.492 82 Q N 1.555 121.450 119.800 0.159 0.000 2.221 82 Q HA 0.849 5.189 4.340 0.000 0.000 0.242 82 Q C -1.339 174.752 176.000 0.151 0.000 0.940 82 Q CA -1.085 54.785 55.803 0.111 0.000 0.896 82 Q CB 2.083 30.858 28.738 0.062 0.000 1.226 82 Q HN 0.710 nan 8.270 nan 0.000 0.463 83 A N 1.377 124.288 122.820 0.152 0.000 2.539 83 A HA 0.804 5.124 4.320 0.000 0.000 0.296 83 A C -1.916 175.836 177.584 0.280 0.000 1.073 83 A CA -0.628 51.519 52.037 0.184 0.000 0.700 83 A CB 1.782 20.872 19.000 0.149 0.000 1.296 83 A HN 0.662 nan 8.150 nan 0.000 0.405 84 F N 0.910 120.904 119.950 0.072 0.000 2.615 84 F HA 0.594 5.121 4.527 0.000 0.000 0.312 84 F C -1.806 174.057 175.800 0.105 0.000 1.119 84 F CA -0.849 57.200 58.000 0.083 0.000 0.979 84 F CB 2.040 41.072 39.000 0.054 0.000 1.266 84 F HN 0.507 nan 8.300 nan 0.000 0.444 85 L N 8.798 129.739 121.223 -0.469 0.000 2.301 85 L HA 0.621 4.961 4.340 0.000 0.000 0.278 85 L C -2.440 174.262 176.870 -0.279 0.000 1.022 85 L CA -2.276 52.444 54.840 -0.201 0.000 0.854 85 L CB 0.748 42.807 42.059 0.000 0.000 1.226 85 L HN 0.286 nan 8.230 nan 0.000 0.429 86 P HA -0.004 nan 4.420 nan 0.000 0.269 86 P C 0.899 178.194 177.300 -0.008 0.000 1.209 86 P CA -0.118 62.939 63.100 -0.072 0.000 0.776 86 P CB 1.139 32.871 31.700 0.054 0.000 0.876 87 V N 1.401 121.230 119.914 -0.142 0.000 2.867 87 V HA -0.176 3.944 4.120 0.000 0.000 0.260 87 V C 2.384 178.511 176.094 0.055 0.000 1.099 87 V CA 1.806 64.057 62.300 -0.082 0.000 1.122 87 V CB -1.685 29.996 31.823 -0.238 0.000 0.708 87 V HN 0.526 nan 8.190 nan 0.000 0.490 88 S N 0.142 115.862 115.700 0.032 0.000 2.382 88 S HA -0.129 4.341 4.470 0.000 0.000 0.228 88 S C 1.005 175.637 174.600 0.053 0.000 1.027 88 S CA 1.142 59.365 58.200 0.039 0.000 0.991 88 S CB -0.195 63.024 63.200 0.032 0.000 0.823 88 S HN 0.763 nan 8.310 nan 0.000 0.469 89 E N 1.806 122.048 120.200 0.069 0.000 2.751 89 E HA 0.306 4.656 4.350 0.000 0.000 0.219 89 E C -0.646 175.992 176.600 0.065 0.000 1.060 89 E CA -0.169 56.265 56.400 0.056 0.000 0.893 89 E CB 0.218 29.942 29.700 0.039 0.000 1.300 89 E HN 0.189 nan 8.360 nan 0.000 0.433 90 N N 2.616 121.359 118.700 0.071 0.000 3.304 90 N HA 0.046 4.786 4.740 0.000 0.000 0.187 90 N C -2.800 172.732 175.510 0.037 0.000 1.482 90 N CA -0.900 52.173 53.050 0.039 0.000 0.785 90 N CB 1.155 39.697 38.487 0.092 0.000 1.619 90 N HN 0.105 nan 8.380 nan 0.000 0.624 91 P HA 0.074 nan 4.420 nan 0.000 0.254 91 P C 0.082 177.381 177.300 -0.002 0.000 1.467 91 P CA 0.840 63.946 63.100 0.010 0.000 1.281 91 P CB 0.800 32.499 31.700 -0.000 0.000 1.754 92 E N 2.027 122.237 120.200 0.017 0.000 2.145 92 E HA 0.050 4.400 4.350 0.000 0.000 0.199 92 E C 0.635 177.259 176.600 0.040 0.000 1.006 92 E CA 0.109 56.512 56.400 0.006 0.000 1.418 92 E CB -0.426 29.253 29.700 -0.035 0.000 3.464 92 E HN 0.058 nan 8.360 nan 0.000 1.000 93 M N 2.695 122.344 119.600 0.082 0.000 3.663 93 M HA 0.173 4.653 4.480 0.000 0.000 0.198 93 M C -0.553 175.784 176.300 0.062 0.000 1.365 93 M CA 0.210 55.573 55.300 0.105 0.000 1.595 93 M CB -0.474 32.232 32.600 0.177 0.000 1.120 93 M HN -0.116 nan 8.290 nan 0.000 0.522 94 K N 0.856 121.281 120.400 0.042 0.000 2.447 94 K HA 0.083 4.403 4.320 0.000 0.000 0.281 94 K C -1.525 175.091 176.600 0.026 0.000 1.031 94 K CA -1.214 55.090 56.287 0.029 0.000 1.019 94 K CB -0.080 32.432 32.500 0.021 0.000 0.918 94 K HN 0.121 nan 8.250 nan 0.000 0.476 95 P HA -0.471 nan 4.420 nan 0.000 0.228 95 P C 1.124 178.434 177.300 0.016 0.000 0.810 95 P CA 2.024 65.133 63.100 0.015 0.000 1.088 95 P CB -0.181 31.526 31.700 0.011 0.000 0.687 96 N N -0.498 118.212 118.700 0.016 0.000 2.094 96 N HA -0.171 4.569 4.740 0.000 0.000 0.191 96 N C 0.243 175.766 175.510 0.022 0.000 1.023 96 N CA 1.114 54.174 53.050 0.016 0.000 0.857 96 N CB -0.194 38.301 38.487 0.015 0.000 1.013 96 N HN 0.274 nan 8.380 nan 0.000 0.426 97 K N 1.720 122.139 120.400 0.030 0.000 2.401 97 K HA 0.022 4.342 4.320 0.000 0.000 0.278 97 K C -0.005 176.625 176.600 0.051 0.000 1.018 97 K CA 0.064 56.377 56.287 0.043 0.000 0.981 97 K CB 1.061 33.593 32.500 0.054 0.000 0.933 97 K HN 0.108 nan 8.250 nan 0.000 0.477 98 K N 3.618 124.051 120.400 0.055 0.000 2.143 98 K HA 0.144 4.464 4.320 0.000 0.000 0.272 98 K C -2.038 174.621 176.600 0.098 0.000 1.001 98 K CA -2.068 54.248 56.287 0.050 0.000 0.915 98 K CB 1.131 33.653 32.500 0.036 0.000 1.047 98 K HN 0.095 nan 8.250 nan 0.000 0.458 99 P HA -0.149 nan 4.420 nan 0.000 0.213 99 P C 0.038 177.522 177.300 0.306 0.000 1.170 99 P CA 1.562 64.700 63.100 0.064 0.000 0.902 99 P CB 0.108 31.606 31.700 -0.337 0.000 0.789 100 N N -0.514 118.269 118.700 0.139 0.000 2.334 100 N HA -0.184 4.556 4.740 0.000 0.000 0.187 100 N C 1.493 177.104 175.510 0.170 0.000 1.016 100 N CA 1.310 54.460 53.050 0.167 0.000 0.879 100 N CB -0.642 37.892 38.487 0.079 0.000 0.965 100 N HN 0.522 nan 8.380 nan 0.000 0.438 101 E N -0.475 119.814 120.200 0.148 0.000 2.415 101 E HA 0.060 4.410 4.350 0.000 0.000 0.197 101 E C 1.223 177.872 176.600 0.083 0.000 1.007 101 E CA 0.278 56.735 56.400 0.095 0.000 0.890 101 E CB 0.015 29.753 29.700 0.064 0.000 0.891 101 E HN 0.065 nan 8.360 nan 0.000 0.496 102 V N 1.311 121.311 119.914 0.143 0.000 2.488 102 V HA 0.009 4.129 4.120 0.000 0.000 0.246 102 V C 1.243 177.260 176.094 -0.128 0.000 1.046 102 V CA 0.970 63.294 62.300 0.041 0.000 1.053 102 V CB -0.054 31.846 31.823 0.128 0.000 0.679 102 V HN 0.283 nan 8.190 nan 0.000 0.458 103 L N 1.136 122.280 121.223 -0.130 0.000 2.529 103 L HA 0.404 4.744 4.340 0.000 0.000 0.258 103 L C -1.010 175.824 176.870 -0.060 0.000 1.032 103 L CA -0.433 54.193 54.840 -0.357 0.000 0.899 103 L CB 1.612 43.017 42.059 -1.090 0.000 1.174 103 L HN 0.169 nan 8.230 nan 0.000 0.458 104 D N 2.007 122.400 120.400 -0.011 0.000 2.344 104 D HA 0.305 4.945 4.640 0.000 0.000 0.244 104 D C 0.424 176.745 176.300 0.035 0.000 1.134 104 D CA -0.186 53.845 54.000 0.052 0.000 0.930 104 D CB 1.107 41.926 40.800 0.031 0.000 1.175 104 D HN 0.236 nan 8.370 nan 0.000 0.437 105 I N 1.816 122.425 120.570 0.065 0.000 2.845 105 I HA 0.122 4.292 4.170 0.000 0.000 0.296 105 I C 1.786 177.920 176.117 0.028 0.000 1.216 105 I CA 1.142 62.476 61.300 0.056 0.000 1.438 105 I CB 0.231 38.267 38.000 0.061 0.000 1.342 105 I HN 0.834 nan 8.210 nan 0.000 0.577 106 G N 4.019 112.834 108.800 0.026 0.000 2.284 106 G HA2 -0.216 3.744 3.960 0.000 0.000 0.230 106 G HA3 -0.216 3.744 3.960 0.000 0.000 0.230 106 G C 0.172 175.067 174.900 -0.008 0.000 1.021 106 G CA -0.331 44.780 45.100 0.018 0.000 0.619 106 G HN 0.609 nan 8.290 nan 0.000 0.510 107 D N 1.944 122.320 120.400 -0.040 0.000 2.443 107 D HA 0.500 5.140 4.640 0.000 0.000 0.239 107 D C 0.780 177.021 176.300 -0.098 0.000 1.136 107 D CA 1.106 55.052 54.000 -0.090 0.000 0.879 107 D CB 1.268 41.985 40.800 -0.140 0.000 1.195 107 D HN 0.725 nan 8.370 nan 0.000 0.443 108 A N 2.709 125.454 122.820 -0.126 0.000 2.303 108 A HA 0.709 5.029 4.320 0.000 0.000 0.317 108 A C 0.083 177.539 177.584 -0.212 0.000 1.149 108 A CA -0.579 51.380 52.037 -0.131 0.000 0.822 108 A CB 0.593 19.521 19.000 -0.120 0.000 1.131 108 A HN 0.597 nan 8.150 nan 0.000 0.493 109 I N -0.673 119.781 120.570 -0.194 0.000 3.006 109 I HA 0.660 4.830 4.170 0.000 0.000 0.306 109 I C -1.032 174.963 176.117 -0.203 0.000 1.250 109 I CA -0.992 60.163 61.300 -0.241 0.000 0.996 109 I CB 2.245 40.106 38.000 -0.232 0.000 1.261 109 I HN 0.643 nan 8.210 nan 0.000 0.442 110 I N 3.740 124.174 120.570 -0.226 0.000 2.390 110 I HA 0.811 4.981 4.170 0.000 0.000 0.283 110 I C -0.418 175.624 176.117 -0.125 0.000 1.016 110 I CA -0.097 61.106 61.300 -0.162 0.000 1.151 110 I CB 0.936 38.827 38.000 -0.183 0.000 1.293 110 I HN 0.943 nan 8.210 nan 0.000 0.458 111 A N 7.288 130.058 122.820 -0.083 0.000 2.392 111 A HA 0.726 5.046 4.320 0.000 0.000 0.283 111 A C -1.116 176.450 177.584 -0.029 0.000 1.197 111 A CA -0.814 51.186 52.037 -0.060 0.000 0.895 111 A CB 1.495 20.464 19.000 -0.052 0.000 1.400 111 A HN 0.702 nan 8.150 nan 0.000 0.461 112 K N -0.264 120.128 120.400 -0.014 0.000 2.422 112 K HA 0.555 4.875 4.320 0.000 0.000 0.251 112 K C -1.579 175.032 176.600 0.018 0.000 0.933 112 K CA -0.610 55.678 56.287 0.003 0.000 0.798 112 K CB 2.105 34.603 32.500 -0.003 0.000 1.238 112 K HN 0.409 nan 8.250 nan 0.000 0.428 113 V N 6.099 126.032 119.914 0.032 0.000 2.425 113 V HA -0.048 4.072 4.120 0.000 0.000 0.276 113 V C 1.200 177.309 176.094 0.025 0.000 1.017 113 V CA 0.180 62.502 62.300 0.037 0.000 1.062 113 V CB 0.517 32.365 31.823 0.041 0.000 0.997 113 V HN 0.733 nan 8.190 nan 0.000 0.476 114 L N 5.179 126.419 121.223 0.030 0.000 2.102 114 L HA 0.319 4.659 4.340 0.000 0.000 0.202 114 L C 0.710 177.596 176.870 0.027 0.000 1.076 114 L CA 1.516 56.373 54.840 0.028 0.000 0.761 114 L CB -0.047 42.032 42.059 0.034 0.000 0.921 114 L HN 0.794 nan 8.230 nan 0.000 0.444 115 N N -1.634 117.085 118.700 0.033 0.000 2.745 115 N HA 0.420 5.160 4.740 0.000 0.000 0.256 115 N C -1.817 173.713 175.510 0.032 0.000 1.268 115 N CA -0.477 52.590 53.050 0.030 0.000 0.887 115 N CB 1.232 39.740 38.487 0.035 0.000 1.575 115 N HN 0.071 nan 8.380 nan 0.000 0.496 116 I N 2.394 122.978 120.570 0.024 0.000 2.493 116 I HA 0.241 4.411 4.170 0.000 0.000 0.279 116 I C -0.826 175.314 176.117 0.038 0.000 1.045 116 I CA -0.821 60.496 61.300 0.029 0.000 1.106 116 I CB 1.081 39.077 38.000 -0.005 0.000 1.216 116 I HN 0.668 nan 8.210 nan 0.000 0.459 117 D N 6.486 126.914 120.400 0.046 0.000 2.377 117 D HA 0.221 4.861 4.640 0.000 0.000 0.245 117 D C -1.975 174.351 176.300 0.042 0.000 1.196 117 D CA -1.834 52.189 54.000 0.039 0.000 0.962 117 D CB 0.437 41.258 40.800 0.035 0.000 1.127 117 D HN 0.134 nan 8.370 nan 0.000 0.471 118 P HA -0.159 nan 4.420 nan 0.000 0.220 118 P C 0.832 178.149 177.300 0.028 0.000 1.144 118 P CA 1.503 64.621 63.100 0.029 0.000 0.800 118 P CB 0.098 31.810 31.700 0.020 0.000 0.772 119 K N -1.269 119.147 120.400 0.027 0.000 2.487 119 K HA 0.103 4.423 4.320 0.000 0.000 0.192 119 K C 0.506 177.126 176.600 0.033 0.000 1.027 119 K CA 0.329 56.627 56.287 0.018 0.000 1.054 119 K CB -0.184 32.321 32.500 0.009 0.000 0.824 119 K HN -0.212 nan 8.250 nan 0.000 0.510 120 M N -1.020 118.622 119.600 0.070 0.000 2.931 120 M HA -0.260 4.220 4.480 0.000 0.000 0.190 120 M C -0.114 176.290 176.300 0.174 0.000 0.626 120 M CA 1.094 56.480 55.300 0.143 0.000 0.722 120 M CB -2.308 30.349 32.600 0.096 0.000 2.597 120 M HN 0.179 nan 8.290 nan 0.000 0.299 121 K N 1.427 121.888 120.400 0.102 0.000 2.326 121 K HA 0.459 4.779 4.320 0.000 0.000 0.275 121 K C -0.383 176.287 176.600 0.117 0.000 1.018 121 K CA -0.125 56.224 56.287 0.102 0.000 0.962 121 K CB 1.030 33.564 32.500 0.057 0.000 0.953 121 K HN 0.065 nan 8.250 nan 0.000 0.475 122 V N 2.925 122.918 119.914 0.133 0.000 2.513 122 V HA 0.277 4.397 4.120 0.000 0.000 0.299 122 V C -0.413 175.760 176.094 0.131 0.000 1.035 122 V CA -0.827 61.540 62.300 0.112 0.000 0.889 122 V CB 1.900 33.780 31.823 0.095 0.000 0.988 122 V HN 0.844 nan 8.190 nan 0.000 0.440 123 T N 5.927 120.547 114.554 0.109 0.000 2.770 123 T HA 0.634 4.984 4.350 0.000 0.000 0.283 123 T C -0.185 174.563 174.700 0.080 0.000 0.988 123 T CA -0.282 61.890 62.100 0.119 0.000 0.957 123 T CB 0.825 69.760 68.868 0.113 0.000 0.930 123 T HN 0.349 nan 8.240 nan 0.000 0.443 124 L N 2.444 123.709 121.223 0.070 0.000 2.439 124 L HA 0.668 5.008 4.340 0.000 0.000 0.259 124 L C 0.561 177.446 176.870 0.024 0.000 1.129 124 L CA -0.696 54.168 54.840 0.040 0.000 0.803 124 L CB 0.971 43.046 42.059 0.026 0.000 1.161 124 L HN 0.569 nan 8.230 nan 0.000 0.462 125 T N 0.521 115.080 114.554 0.008 0.000 2.903 125 T HA 0.447 4.797 4.350 0.000 0.000 0.299 125 T C 0.321 175.006 174.700 -0.025 0.000 1.093 125 T CA -0.594 61.507 62.100 0.001 0.000 1.002 125 T CB 2.234 71.107 68.868 0.008 0.000 1.127 125 T HN 0.504 nan 8.240 nan 0.000 0.488 126 M N 0.451 120.031 119.600 -0.033 0.000 2.300 126 M HA 0.199 4.679 4.480 0.000 0.000 0.313 126 M C 0.289 176.562 176.300 -0.044 0.000 0.988 126 M CA 0.065 55.328 55.300 -0.061 0.000 1.012 126 M CB 0.393 32.932 32.600 -0.102 0.000 1.586 126 M HN 0.368 nan 8.290 nan 0.000 0.562 127 K N 2.317 122.704 120.400 -0.022 0.000 2.449 127 K HA 0.128 4.448 4.320 0.000 0.000 0.237 127 K C -0.832 175.760 176.600 -0.013 0.000 1.265 127 K CA 0.254 56.533 56.287 -0.014 0.000 1.193 127 K CB -0.433 32.066 32.500 -0.001 0.000 1.515 127 K HN 0.116 nan 8.250 nan 0.000 0.259 128 D N -0.770 119.617 120.400 -0.021 0.000 2.654 128 D HA 0.064 4.704 4.640 0.000 0.000 0.231 128 D C 0.714 177.002 176.300 -0.019 0.000 1.239 128 D CA -0.726 53.264 54.000 -0.016 0.000 0.790 128 D CB 1.249 42.040 40.800 -0.015 0.000 1.480 128 D HN 0.052 nan 8.370 nan 0.000 0.442 129 R N 2.200 122.694 120.500 -0.011 0.000 2.083 129 R HA -0.097 4.243 4.340 0.000 0.000 0.237 129 R C 1.713 178.008 176.300 -0.009 0.000 1.137 129 R CA 1.366 57.462 56.100 -0.007 0.000 0.951 129 R CB -0.336 29.965 30.300 0.001 0.000 0.851 129 R HN 0.685 nan 8.270 nan 0.000 0.434 130 I N 1.044 121.609 120.570 -0.008 0.000 2.394 130 I HA -0.181 3.989 4.170 0.000 0.000 0.251 130 I C 0.484 176.579 176.117 -0.036 0.000 1.136 130 I CA 0.222 61.519 61.300 -0.005 0.000 1.425 130 I CB 0.112 38.114 38.000 0.003 0.000 1.079 130 I HN 0.266 nan 8.210 nan 0.000 0.425 131 C N 2.414 121.682 119.300 -0.054 0.000 2.648 131 C HA 0.285 4.745 4.460 0.000 0.000 0.419 131 C C 0.627 175.539 174.990 -0.129 0.000 1.352 131 C CA -0.100 58.862 59.018 -0.093 0.000 1.816 131 C CB -1.036 26.654 27.740 -0.083 0.000 2.598 131 C HN 0.452 nan 8.230 nan 0.000 0.598 132 R N 4.630 125.011 120.500 -0.198 0.000 2.633 132 R HA 0.329 4.669 4.340 0.000 0.000 0.255 132 R C -3.373 172.717 176.300 -0.350 0.000 1.106 132 R CA -0.928 55.024 56.100 -0.247 0.000 0.959 132 R CB 1.358 31.518 30.300 -0.233 0.000 1.259 132 R HN 0.404 nan 8.270 nan 0.000 0.453 133 P HA 0.095 nan 4.420 nan 0.000 0.271 133 P C 0.110 177.107 177.300 -0.505 0.000 1.233 133 P CA -0.284 62.586 63.100 -0.383 0.000 0.764 133 P CB 0.466 31.966 31.700 -0.332 0.000 0.825 134 I N 5.295 125.534 120.570 -0.551 0.000 2.574 134 I HA 0.033 4.203 4.170 0.000 0.000 0.291 134 I C 1.676 177.488 176.117 -0.508 0.000 1.131 134 I CA 0.445 61.332 61.300 -0.688 0.000 1.352 134 I CB -0.461 37.172 38.000 -0.613 0.000 1.431 134 I HN 0.314 nan 8.210 nan 0.000 0.543 135 R N 5.022 125.107 120.500 -0.693 0.000 2.254 135 R HA 0.238 4.578 4.340 0.000 0.000 0.193 135 R C -0.163 175.853 176.300 -0.473 0.000 0.929 135 R CA 0.592 56.295 56.100 -0.662 0.000 1.038 135 R CB 0.350 30.126 30.300 -0.872 0.000 1.009 135 R HN 0.507 nan 8.270 nan 0.000 0.512 136 F N -2.380 117.641 119.950 0.118 0.000 2.664 136 F HA 0.709 5.236 4.527 0.000 0.000 0.317 136 F C 0.634 176.660 175.800 0.377 0.000 1.108 136 F CA -0.829 57.282 58.000 0.185 0.000 0.957 136 F CB 0.620 39.701 39.000 0.136 0.000 1.365 136 F HN 0.167 nan 8.300 nan 0.000 0.475 137 G N 0.675 109.759 108.800 0.473 0.000 2.443 137 G HA2 0.200 4.160 3.960 0.000 0.000 0.209 137 G HA3 0.200 4.160 3.960 0.000 0.000 0.209 137 G C -1.406 173.609 174.900 0.192 0.000 1.176 137 G CA -0.378 44.893 45.100 0.285 0.000 1.074 137 G HN 1.015 nan 8.290 nan 0.000 0.577 138 R N -0.983 119.600 120.500 0.137 0.000 2.692 138 R HA 0.692 5.032 4.340 0.000 0.000 0.269 138 R C -1.429 174.957 176.300 0.143 0.000 1.030 138 R CA -0.889 55.277 56.100 0.110 0.000 0.882 138 R CB 1.241 31.559 30.300 0.029 0.000 1.250 138 R HN 0.649 nan 8.270 nan 0.000 0.465 139 I N 2.350 122.989 120.570 0.115 0.000 2.509 139 I HA 0.449 4.619 4.170 0.000 0.000 0.293 139 I C -0.588 175.562 176.117 0.055 0.000 1.020 139 I CA -1.114 60.247 61.300 0.101 0.000 1.088 139 I CB 2.186 40.233 38.000 0.077 0.000 1.267 139 I HN 0.210 nan 8.210 nan 0.000 0.430 140 V N 4.178 124.112 119.914 0.034 0.000 2.715 140 V HA 0.763 4.883 4.120 0.000 0.000 0.310 140 V C -0.167 175.964 176.094 0.062 0.000 1.054 140 V CA -0.561 61.771 62.300 0.054 0.000 0.928 140 V CB 1.958 33.738 31.823 -0.071 0.000 1.007 140 V HN 0.833 nan 8.190 nan 0.000 0.437 141 A N 5.764 128.672 122.820 0.146 0.000 2.311 141 A HA 0.902 5.222 4.320 0.000 0.000 0.306 141 A C -0.706 176.954 177.584 0.127 0.000 1.189 141 A CA -0.461 51.616 52.037 0.067 0.000 0.791 141 A CB 0.739 19.732 19.000 -0.011 0.000 1.172 141 A HN 0.941 nan 8.150 nan 0.000 0.481 142 I N -0.295 120.319 120.570 0.074 0.000 3.206 142 I HA 0.553 4.723 4.170 0.000 0.000 0.313 142 I C -0.320 175.819 176.117 0.036 0.000 1.103 142 I CA -1.207 60.140 61.300 0.077 0.000 0.985 142 I CB 1.886 39.929 38.000 0.073 0.000 1.240 142 I HN 0.466 nan 8.210 nan 0.000 0.464 143 N N 3.875 122.596 118.700 0.036 0.000 2.431 143 N HA 0.180 4.920 4.740 0.000 0.000 0.265 143 N C -1.648 173.884 175.510 0.036 0.000 1.184 143 N CA -1.576 51.496 53.050 0.036 0.000 0.943 143 N CB 1.140 39.648 38.487 0.034 0.000 1.080 143 N HN 0.484 nan 8.380 nan 0.000 0.477 144 P HA -0.194 nan 4.420 nan 0.000 0.218 144 P C 0.774 178.109 177.300 0.059 0.000 1.146 144 P CA 1.156 64.281 63.100 0.041 0.000 0.820 144 P CB 0.155 31.905 31.700 0.084 0.000 0.778 145 A N -0.349 122.513 122.820 0.070 0.000 2.125 145 A HA -0.129 4.191 4.320 0.000 0.000 0.219 145 A C 2.321 179.932 177.584 0.045 0.000 1.156 145 A CA 1.312 53.390 52.037 0.067 0.000 0.671 145 A CB -1.006 18.032 19.000 0.064 0.000 0.794 145 A HN 0.079 nan 8.150 nan 0.000 0.459 146 R N -1.152 119.367 120.500 0.032 0.000 2.334 146 R HA 0.245 4.585 4.340 0.000 0.000 0.216 146 R C 1.406 177.711 176.300 0.008 0.000 0.905 146 R CA 0.398 56.510 56.100 0.019 0.000 1.064 146 R CB -0.319 29.991 30.300 0.017 0.000 1.046 146 R HN 0.225 nan 8.270 nan 0.000 0.508 147 V N 2.134 122.052 119.914 0.006 0.000 2.282 147 V HA -0.190 3.930 4.120 0.000 0.000 0.249 147 V C -0.910 175.178 176.094 -0.010 0.000 1.057 147 V CA 2.232 64.526 62.300 -0.011 0.000 1.032 147 V CB -0.786 31.023 31.823 -0.024 0.000 0.645 147 V HN 0.324 nan 8.190 nan 0.000 0.447 148 P HA -0.217 nan 4.420 nan 0.000 0.216 148 P C 1.654 178.951 177.300 -0.005 0.000 1.150 148 P CA 1.583 64.681 63.100 -0.003 0.000 0.837 148 P CB -0.191 31.512 31.700 0.004 0.000 0.786 149 R N 0.411 120.910 120.500 -0.002 0.000 2.081 149 R HA -0.085 4.255 4.340 0.000 0.000 0.235 149 R C 1.966 178.256 176.300 -0.016 0.000 1.131 149 R CA 1.464 57.560 56.100 -0.006 0.000 0.960 149 R CB -0.677 29.620 30.300 -0.004 0.000 0.856 149 R HN 0.004 nan 8.270 nan 0.000 0.436 150 V N 1.095 120.996 119.914 -0.021 0.000 2.626 150 V HA -0.111 4.009 4.120 0.000 0.000 0.252 150 V C 1.529 177.604 176.094 -0.031 0.000 1.067 150 V CA 1.190 63.470 62.300 -0.033 0.000 1.081 150 V CB -0.142 31.657 31.823 -0.040 0.000 0.686 150 V HN 0.273 nan 8.190 nan 0.000 0.468 151 I N 1.023 121.579 120.570 -0.024 0.000 2.682 151 I HA 0.312 4.482 4.170 0.000 0.000 0.302 151 I C 1.410 177.518 176.117 -0.015 0.000 1.180 151 I CA -0.347 60.941 61.300 -0.021 0.000 1.146 151 I CB -0.121 37.867 38.000 -0.020 0.000 1.756 151 I HN 0.246 nan 8.210 nan 0.000 0.559 152 G N 2.222 111.013 108.800 -0.015 0.000 2.492 152 G HA2 -0.175 3.785 3.960 0.000 0.000 0.353 152 G HA3 -0.175 3.785 3.960 0.000 0.000 0.353 152 G C 0.276 175.171 174.900 -0.007 0.000 1.297 152 G CA -0.393 44.702 45.100 -0.009 0.000 1.192 152 G HN 0.541 nan 8.290 nan 0.000 0.677 153 K N -0.145 120.253 120.400 -0.004 0.000 2.466 153 K HA 0.020 4.340 4.320 0.000 0.000 0.278 153 K C 0.668 177.265 176.600 -0.004 0.000 1.048 153 K CA 0.560 56.846 56.287 -0.003 0.000 1.088 153 K CB 0.053 32.553 32.500 0.000 0.000 0.884 153 K HN 0.475 nan 8.250 nan 0.000 0.478 154 K N 3.175 123.572 120.400 -0.005 0.000 3.069 154 K HA -0.212 4.108 4.320 0.000 0.000 0.267 154 K C 0.394 176.990 176.600 -0.007 0.000 1.082 154 K CA 1.141 57.424 56.287 -0.006 0.000 0.782 154 K CB -1.792 30.706 32.500 -0.004 0.000 1.230 154 K HN 1.105 nan 8.250 nan 0.000 0.488 155 G N -1.075 107.719 108.800 -0.009 0.000 2.168 155 G HA2 -0.410 3.550 3.960 0.000 0.000 0.257 155 G HA3 -0.410 3.550 3.960 0.000 0.000 0.257 155 G C 0.871 175.764 174.900 -0.012 0.000 0.997 155 G CA 1.475 46.569 45.100 -0.011 0.000 0.708 155 G HN 0.749 nan 8.290 nan 0.000 0.520 156 S N -0.846 114.848 115.700 -0.010 0.000 2.378 156 S HA -0.234 4.236 4.470 0.000 0.000 0.229 156 S C 2.530 177.122 174.600 -0.012 0.000 1.052 156 S CA 2.091 60.285 58.200 -0.009 0.000 1.084 156 S CB -0.250 62.946 63.200 -0.006 0.000 0.950 156 S HN 0.434 nan 8.310 nan 0.000 0.440 157 M N 1.347 120.938 119.600 -0.015 0.000 2.062 157 M HA -0.042 4.438 4.480 0.000 0.000 0.259 157 M C 2.356 178.640 176.300 -0.027 0.000 1.076 157 M CA 1.699 56.987 55.300 -0.021 0.000 1.122 157 M CB -1.450 31.135 32.600 -0.026 0.000 1.312 157 M HN 0.615 nan 8.290 nan 0.000 0.412 158 I N -1.530 119.022 120.570 -0.030 0.000 2.248 158 I HA -0.332 3.838 4.170 0.000 0.000 0.248 158 I C 2.116 178.213 176.117 -0.033 0.000 1.107 158 I CA 1.651 62.929 61.300 -0.036 0.000 1.373 158 I CB -0.758 37.222 38.000 -0.033 0.000 1.055 158 I HN 0.247 nan 8.210 nan 0.000 0.418 159 K N 1.116 121.501 120.400 -0.025 0.000 2.057 159 K HA -0.039 4.281 4.320 0.000 0.000 0.206 159 K C 2.324 178.911 176.600 -0.022 0.000 1.050 159 K CA 1.355 57.629 56.287 -0.022 0.000 0.935 159 K CB -0.254 32.236 32.500 -0.016 0.000 0.715 159 K HN 0.399 nan 8.250 nan 0.000 0.439 160 L N 1.018 122.230 121.223 -0.018 0.000 2.012 160 L HA -0.234 4.106 4.340 0.000 0.000 0.210 160 L C 1.969 178.830 176.870 -0.016 0.000 1.073 160 L CA 1.354 56.187 54.840 -0.013 0.000 0.748 160 L CB -0.129 41.925 42.059 -0.008 0.000 0.891 160 L HN 0.140 nan 8.230 nan 0.000 0.431 161 L N -0.318 120.890 121.223 -0.024 0.000 2.217 161 L HA -0.161 4.179 4.340 0.000 0.000 0.211 161 L C 2.443 179.287 176.870 -0.043 0.000 1.107 161 L CA 1.500 56.321 54.840 -0.031 0.000 0.783 161 L CB -0.650 41.381 42.059 -0.046 0.000 0.919 161 L HN 0.137 nan 8.230 nan 0.000 0.442 162 K N -1.083 119.290 120.400 -0.045 0.000 2.007 162 K HA -0.034 4.286 4.320 0.000 0.000 0.206 162 K C 2.259 178.834 176.600 -0.042 0.000 1.047 162 K CA 1.337 57.593 56.287 -0.052 0.000 0.937 162 K CB -0.137 32.335 32.500 -0.047 0.000 0.718 162 K HN 0.153 nan 8.250 nan 0.000 0.438 163 S N 1.318 117.000 115.700 -0.031 0.000 2.343 163 S HA -0.136 4.334 4.470 0.000 0.000 0.219 163 S C 1.791 176.376 174.600 -0.024 0.000 1.033 163 S CA 1.190 59.374 58.200 -0.025 0.000 1.014 163 S CB -0.216 62.973 63.200 -0.019 0.000 0.915 163 S HN 0.246 nan 8.310 nan 0.000 0.435 164 E N 0.837 121.025 120.200 -0.020 0.000 2.153 164 E HA -0.017 4.333 4.350 0.000 0.000 0.194 164 E C 1.715 178.301 176.600 -0.023 0.000 0.988 164 E CA 0.781 57.170 56.400 -0.017 0.000 0.811 164 E CB -0.161 29.535 29.700 -0.007 0.000 0.746 164 E HN 0.458 nan 8.360 nan 0.000 0.466 165 L N 0.035 121.241 121.223 -0.030 0.000 2.616 165 L HA 0.068 4.408 4.340 0.000 0.000 0.229 165 L C 0.074 176.914 176.870 -0.049 0.000 1.110 165 L CA -0.164 54.654 54.840 -0.038 0.000 0.884 165 L CB 0.278 42.314 42.059 -0.039 0.000 1.115 165 L HN -0.033 nan 8.230 nan 0.000 0.481 166 D N 1.436 121.807 120.400 -0.048 0.000 2.812 166 D HA -0.148 4.492 4.640 0.000 0.000 0.237 166 D C -0.630 175.627 176.300 -0.072 0.000 1.162 166 D CA 0.827 54.795 54.000 -0.053 0.000 0.740 166 D CB -0.626 40.146 40.800 -0.046 0.000 1.000 166 D HN 0.152 nan 8.370 nan 0.000 0.416 167 V N -1.508 118.353 119.914 -0.089 0.000 3.114 167 V HA 0.697 4.817 4.120 0.000 0.000 0.308 167 V C -0.127 175.875 176.094 -0.154 0.000 1.168 167 V CA -1.044 61.178 62.300 -0.131 0.000 1.015 167 V CB 1.999 33.734 31.823 -0.148 0.000 1.050 167 V HN 0.138 nan 8.190 nan 0.000 0.433 168 Q N 2.005 121.666 119.800 -0.232 0.000 2.235 168 Q HA 0.769 5.109 4.340 0.000 0.000 0.250 168 Q C -1.075 174.724 176.000 -0.336 0.000 0.909 168 Q CA -0.398 55.254 55.803 -0.251 0.000 0.910 168 Q CB 2.216 30.774 28.738 -0.300 0.000 1.223 168 Q HN 0.734 nan 8.270 nan 0.000 0.432 169 I N 1.603 122.060 120.570 -0.189 0.000 2.607 169 I HA 0.378 4.548 4.170 0.000 0.000 0.290 169 I C -1.067 175.045 176.117 -0.009 0.000 1.129 169 I CA -1.012 60.200 61.300 -0.145 0.000 1.042 169 I CB 2.282 40.213 38.000 -0.116 0.000 1.242 169 I HN 0.271 nan 8.210 nan 0.000 0.421 170 V N 6.447 126.410 119.914 0.081 0.000 2.409 170 V HA 0.277 4.397 4.120 0.000 0.000 0.290 170 V C -0.137 176.005 176.094 0.079 0.000 1.017 170 V CA -0.692 61.687 62.300 0.132 0.000 0.841 170 V CB 1.952 33.936 31.823 0.269 0.000 1.003 170 V HN 0.419 nan 8.190 nan 0.000 0.426 171 V N 4.791 124.719 119.914 0.024 0.000 2.372 171 V HA 0.459 4.579 4.120 0.000 0.000 0.261 171 V C 1.200 177.277 176.094 -0.027 0.000 1.055 171 V CA -0.034 62.261 62.300 -0.008 0.000 0.930 171 V CB 0.982 32.790 31.823 -0.025 0.000 1.031 171 V HN 0.913 nan 8.190 nan 0.000 0.479 172 G N 3.418 112.194 108.800 -0.041 0.000 2.569 172 G HA2 0.228 4.188 3.960 0.000 0.000 0.249 172 G HA3 0.228 4.188 3.960 0.000 0.000 0.249 172 G C 0.575 175.379 174.900 -0.160 0.000 1.216 172 G CA -0.318 44.728 45.100 -0.090 0.000 0.845 172 G HN 0.592 nan 8.290 nan 0.000 0.568 173 Q N 0.213 119.860 119.800 -0.255 0.000 2.245 173 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 173 Q C 2.233 177.804 176.000 -0.714 0.000 0.955 173 Q CA 1.188 56.765 55.803 -0.376 0.000 0.870 173 Q CB -0.194 28.354 28.738 -0.317 0.000 0.945 173 Q HN 0.948 nan 8.270 nan 0.000 0.461 174 N N -0.656 117.567 118.700 -0.794 0.000 2.609 174 N HA -0.034 4.706 4.740 0.000 0.000 0.190 174 N C 1.093 176.467 175.510 -0.226 0.000 1.157 174 N CA 0.652 53.312 53.050 -0.650 0.000 0.918 174 N CB 0.134 38.448 38.487 -0.289 0.000 0.978 174 N HN 0.202 nan 8.380 nan 0.000 0.448 175 G N 0.035 108.723 108.800 -0.187 0.000 2.213 175 G HA2 -0.251 3.709 3.960 0.000 0.000 0.236 175 G HA3 -0.251 3.709 3.960 0.000 0.000 0.236 175 G C -0.080 174.778 174.900 -0.069 0.000 0.991 175 G CA -0.076 44.973 45.100 -0.084 0.000 0.629 175 G HN 0.228 nan 8.290 nan 0.000 0.517 176 L N 1.183 122.352 121.223 -0.090 0.000 2.349 176 L HA 0.653 4.993 4.340 0.000 0.000 0.275 176 L C 0.444 177.295 176.870 -0.031 0.000 1.115 176 L CA -0.437 54.358 54.840 -0.074 0.000 0.820 176 L CB 1.139 43.136 42.059 -0.104 0.000 1.135 176 L HN 0.115 nan 8.230 nan 0.000 0.445 177 I N 1.846 122.416 120.570 0.000 0.000 2.498 177 I HA 0.216 4.386 4.170 0.000 0.000 0.290 177 I C -1.144 175.035 176.117 0.103 0.000 1.032 177 I CA -0.477 60.842 61.300 0.031 0.000 1.073 177 I CB 2.181 40.169 38.000 -0.021 0.000 1.251 177 I HN 0.575 nan 8.210 nan 0.000 0.426 178 W N 8.040 129.306 121.300 -0.058 0.000 2.349 178 W HA 0.670 5.330 4.660 0.000 0.000 0.309 178 W C -1.552 174.946 176.519 -0.035 0.000 1.083 178 W CA -0.647 56.671 57.345 -0.044 0.000 1.224 178 W CB 1.078 30.512 29.460 -0.043 0.000 1.256 178 W HN 0.101 nan 8.180 nan 0.000 0.461 179 V N 6.939 126.533 119.914 -0.533 0.000 2.577 179 V HA 0.397 4.517 4.120 0.000 0.000 0.303 179 V C -0.762 174.915 176.094 -0.696 0.000 1.042 179 V CA -0.876 61.068 62.300 -0.593 0.000 0.872 179 V CB 1.483 33.131 31.823 -0.292 0.000 0.998 179 V HN 0.578 nan 8.190 nan 0.000 0.423 180 N N 2.519 120.773 118.700 -0.743 0.000 2.284 180 N HA 0.889 5.629 4.740 0.000 0.000 0.289 180 N C -0.308 175.041 175.510 -0.268 0.000 1.179 180 N CA 0.575 53.355 53.050 -0.449 0.000 0.774 180 N CB 2.517 40.733 38.487 -0.452 0.000 1.548 180 N HN 1.063 nan 8.380 nan 0.000 0.473 181 G N 0.833 109.544 108.800 -0.149 0.000 2.332 181 G HA2 0.053 4.013 3.960 0.000 0.000 0.265 181 G HA3 0.053 4.013 3.960 0.000 0.000 0.265 181 G C -1.768 173.082 174.900 -0.083 0.000 1.329 181 G CA -0.769 44.262 45.100 -0.115 0.000 0.949 181 G HN 0.690 nan 8.290 nan 0.000 0.476 182 D N 0.278 120.635 120.400 -0.072 0.000 2.502 182 D HA 0.199 4.839 4.640 0.000 0.000 0.249 182 D C 1.643 177.913 176.300 -0.049 0.000 1.188 182 D CA 0.006 53.972 54.000 -0.056 0.000 0.890 182 D CB 1.228 41.998 40.800 -0.050 0.000 1.140 182 D HN 0.624 nan 8.370 nan 0.000 0.505 183 R N 4.221 124.699 120.500 -0.037 0.000 2.196 183 R HA -0.284 4.056 4.340 0.000 0.000 0.244 183 R C 1.951 178.236 176.300 -0.026 0.000 1.121 183 R CA 2.502 58.586 56.100 -0.026 0.000 0.930 183 R CB -0.321 29.970 30.300 -0.015 0.000 0.890 183 R HN 0.546 nan 8.270 nan 0.000 0.435 184 R N -0.066 120.419 120.500 -0.025 0.000 2.091 184 R HA -0.090 4.250 4.340 0.000 0.000 0.238 184 R C 2.185 178.468 176.300 -0.029 0.000 1.136 184 R CA 2.213 58.300 56.100 -0.023 0.000 0.959 184 R CB -0.093 30.192 30.300 -0.025 0.000 0.856 184 R HN 0.271 nan 8.270 nan 0.000 0.437 185 K N -0.578 119.799 120.400 -0.038 0.000 2.211 185 K HA -0.078 4.242 4.320 0.000 0.000 0.203 185 K C 1.863 178.432 176.600 -0.051 0.000 1.050 185 K CA 1.176 57.437 56.287 -0.044 0.000 0.945 185 K CB 0.130 32.599 32.500 -0.051 0.000 0.732 185 K HN 0.056 nan 8.250 nan 0.000 0.451 186 V N 0.536 120.415 119.914 -0.058 0.000 2.379 186 V HA -0.214 3.906 4.120 0.000 0.000 0.245 186 V C 2.351 178.411 176.094 -0.057 0.000 1.044 186 V CA 1.823 64.078 62.300 -0.075 0.000 1.036 186 V CB -0.226 31.550 31.823 -0.079 0.000 0.664 186 V HN 0.335 nan 8.190 nan 0.000 0.453 187 S N -0.043 115.640 115.700 -0.029 0.000 2.370 187 S HA -0.193 4.277 4.470 0.000 0.000 0.226 187 S C 1.885 176.491 174.600 0.011 0.000 1.033 187 S CA 1.706 59.903 58.200 -0.005 0.000 1.011 187 S CB -0.315 62.891 63.200 0.009 0.000 0.852 187 S HN 0.392 nan 8.310 nan 0.000 0.457 188 I N 1.986 122.563 120.570 0.012 0.000 2.315 188 I HA 0.003 4.173 4.170 0.000 0.000 0.248 188 I C 2.583 178.746 176.117 0.076 0.000 1.117 188 I CA 0.989 62.324 61.300 0.058 0.000 1.404 188 I CB -1.057 36.954 38.000 0.018 0.000 1.071 188 I HN 0.358 nan 8.210 nan 0.000 0.419 189 A N -0.537 122.278 122.820 -0.007 0.000 1.968 189 A HA -0.201 4.119 4.320 0.000 0.000 0.217 189 A C 2.363 179.867 177.584 -0.133 0.000 1.169 189 A CA 1.502 53.508 52.037 -0.053 0.000 0.638 189 A CB -0.601 18.347 19.000 -0.088 0.000 0.812 189 A HN 0.480 nan 8.150 nan 0.000 0.446 190 E N 0.118 120.221 120.200 -0.161 0.000 2.106 190 E HA -0.206 4.144 4.350 0.000 0.000 0.192 190 E C 1.790 178.136 176.600 -0.424 0.000 0.984 190 E CA 1.294 57.489 56.400 -0.342 0.000 0.806 190 E CB -0.095 29.473 29.700 -0.219 0.000 0.750 190 E HN 0.760 nan 8.360 nan 0.000 0.458 191 E N 0.251 120.386 120.200 -0.108 0.000 2.072 191 E HA -0.158 4.192 4.350 0.000 0.000 0.191 191 E C 2.073 178.575 176.600 -0.164 0.000 0.985 191 E CA 0.837 57.245 56.400 0.014 0.000 0.801 191 E CB -0.120 29.717 29.700 0.228 0.000 0.750 191 E HN 0.321 nan 8.360 nan 0.000 0.452 192 A N 1.479 124.187 122.820 -0.186 0.000 1.902 192 A HA -0.172 4.148 4.320 0.000 0.000 0.217 192 A C 2.221 179.643 177.584 -0.270 0.000 1.181 192 A CA 1.090 52.921 52.037 -0.343 0.000 0.623 192 A CB -0.640 18.286 19.000 -0.123 0.000 0.818 192 A HN 0.127 nan 8.150 nan 0.000 0.443 193 I N -1.707 118.704 120.570 -0.265 0.000 2.163 193 I HA -0.324 3.846 4.170 0.000 0.000 0.243 193 I C 2.379 178.397 176.117 -0.165 0.000 1.085 193 I CA 1.700 62.848 61.300 -0.253 0.000 1.347 193 I CB -0.563 37.223 38.000 -0.356 0.000 1.044 193 I HN 0.458 nan 8.210 nan 0.000 0.408 194 Y N 0.096 120.337 120.300 -0.098 0.000 2.352 194 Y HA -0.190 4.360 4.550 0.000 0.000 0.292 194 Y C 2.521 178.349 175.900 -0.120 0.000 1.136 194 Y CA 0.257 58.304 58.100 -0.089 0.000 1.227 194 Y CB 0.024 38.444 38.460 -0.067 0.000 0.991 194 Y HN 0.203 nan 8.280 nan 0.000 0.545 195 L N -0.037 121.150 121.223 -0.060 0.000 2.072 195 L HA -0.194 4.146 4.340 0.000 0.000 0.205 195 L C 2.021 178.817 176.870 -0.123 0.000 1.079 195 L CA 1.330 56.073 54.840 -0.161 0.000 0.752 195 L CB -0.246 41.563 42.059 -0.416 0.000 0.906 195 L HN 0.275 nan 8.230 nan 0.000 0.436 196 I N -0.198 120.299 120.570 -0.121 0.000 2.202 196 I HA -0.311 3.859 4.170 0.000 0.000 0.242 196 I C 2.567 178.658 176.117 -0.044 0.000 1.091 196 I CA 1.472 62.722 61.300 -0.083 0.000 1.368 196 I CB -0.440 37.510 38.000 -0.083 0.000 1.058 196 I HN 0.362 nan 8.210 nan 0.000 0.410 197 E N 0.898 121.088 120.200 -0.016 0.000 2.110 197 E HA -0.289 4.061 4.350 0.000 0.000 0.193 197 E C 2.068 178.665 176.600 -0.004 0.000 0.988 197 E CA 1.487 57.891 56.400 0.007 0.000 0.804 197 E CB 0.106 29.837 29.700 0.053 0.000 0.745 197 E HN 0.453 nan 8.360 nan 0.000 0.458 198 Q N 0.709 120.502 119.800 -0.011 0.000 2.389 198 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 198 Q C 0.051 176.019 176.000 -0.054 0.000 0.944 198 Q CA 0.275 56.061 55.803 -0.029 0.000 0.908 198 Q CB 0.120 28.842 28.738 -0.027 0.000 1.002 198 Q HN 0.132 nan 8.270 nan 0.000 0.493 199 E N -0.236 119.927 120.200 -0.061 0.000 2.568 199 E HA -0.037 4.313 4.350 0.000 0.000 0.262 199 E C 0.523 177.050 176.600 -0.122 0.000 0.961 199 E CA 0.553 56.904 56.400 -0.083 0.000 0.945 199 E CB 0.675 30.335 29.700 -0.066 0.000 0.924 199 E HN 0.241 nan 8.360 nan 0.000 0.467 200 A N 5.638 128.332 122.820 -0.211 0.000 1.843 200 A HA -0.031 4.289 4.320 0.000 0.000 0.213 200 A C 0.185 177.462 177.584 -0.510 0.000 1.202 200 A CA 0.949 52.732 52.037 -0.423 0.000 0.607 200 A CB -0.221 18.394 19.000 -0.642 0.000 0.847 200 A HN 0.706 nan 8.150 nan 0.000 0.445 201 H N -0.790 118.281 119.070 0.001 0.000 2.505 201 H HA 0.309 4.865 4.556 0.000 0.000 0.338 201 H C 0.424 175.752 175.328 0.000 0.000 1.057 201 H CA -0.080 55.970 56.048 0.003 0.000 1.202 201 H CB 1.134 30.898 29.762 0.004 0.000 1.466 201 H HN 0.149 nan 8.280 nan 0.000 0.499 202 T N 1.702 116.319 114.554 0.104 0.000 2.929 202 T HA -0.168 4.182 4.350 0.000 0.000 0.271 202 T C 1.563 176.295 174.700 0.053 0.000 1.085 202 T CA 1.303 63.436 62.100 0.055 0.000 1.125 202 T CB 0.287 69.180 68.868 0.042 0.000 0.874 202 T HN 0.677 nan 8.240 nan 0.000 0.494 203 E N 0.533 120.776 120.200 0.072 0.000 2.843 203 E HA -0.294 4.056 4.350 0.000 0.000 0.230 203 E C 1.162 177.782 176.600 0.033 0.000 0.862 203 E CA 1.845 58.275 56.400 0.049 0.000 1.153 203 E CB -0.874 28.861 29.700 0.060 0.000 1.246 203 E HN 0.510 nan 8.360 nan 0.000 0.482 204 G N 0.076 108.895 108.800 0.032 0.000 4.644 204 G HA2 0.326 4.286 3.960 0.000 0.000 0.307 204 G HA3 0.326 4.286 3.960 0.000 0.000 0.307 204 G C 0.856 175.768 174.900 0.020 0.000 1.331 204 G CA -0.201 44.913 45.100 0.023 0.000 1.059 204 G HN 0.334 nan 8.290 nan 0.000 0.590 205 L N 0.280 121.513 121.223 0.016 0.000 1.997 205 L HA -0.207 4.133 4.340 0.000 0.000 0.216 205 L C 3.111 179.982 176.870 0.002 0.000 1.074 205 L CA 2.300 57.142 54.840 0.003 0.000 0.763 205 L CB -0.338 41.717 42.059 -0.007 0.000 0.890 205 L HN 0.416 nan 8.230 nan 0.000 0.434 206 T N -1.189 113.367 114.554 0.004 0.000 2.653 206 T HA -0.259 4.091 4.350 0.000 0.000 0.268 206 T C 1.401 176.110 174.700 0.016 0.000 1.035 206 T CA 1.803 63.906 62.100 0.005 0.000 1.154 206 T CB -0.544 68.327 68.868 0.005 0.000 0.862 206 T HN 0.445 nan 8.240 nan 0.000 0.441 207 D N 1.119 121.531 120.400 0.019 0.000 2.097 207 D HA -0.047 4.593 4.640 0.000 0.000 0.197 207 D C 2.445 178.770 176.300 0.042 0.000 0.984 207 D CA 0.912 54.928 54.000 0.026 0.000 0.826 207 D CB -0.317 40.497 40.800 0.023 0.000 0.973 207 D HN 0.359 nan 8.370 nan 0.000 0.460 208 R N 0.565 121.089 120.500 0.041 0.000 2.117 208 R HA -0.105 4.235 4.340 0.000 0.000 0.243 208 R C 2.431 178.788 176.300 0.095 0.000 1.143 208 R CA 0.686 56.823 56.100 0.061 0.000 0.968 208 R CB -0.269 30.055 30.300 0.039 0.000 0.863 208 R HN 0.091 nan 8.270 nan 0.000 0.444 209 V N 0.416 120.363 119.914 0.056 0.000 2.453 209 V HA -0.177 3.943 4.120 0.000 0.000 0.247 209 V C 2.344 178.522 176.094 0.140 0.000 1.048 209 V CA 1.836 64.175 62.300 0.065 0.000 1.049 209 V CB -0.473 31.348 31.823 -0.003 0.000 0.672 209 V HN 0.396 nan 8.190 nan 0.000 0.457 210 A N -0.219 122.651 122.820 0.085 0.000 1.873 210 A HA -0.241 4.080 4.320 0.000 0.000 0.215 210 A C 2.272 179.901 177.584 0.075 0.000 1.186 210 A CA 1.818 53.896 52.037 0.069 0.000 0.616 210 A CB -0.524 18.497 19.000 0.036 0.000 0.823 210 A HN 0.591 nan 8.150 nan 0.000 0.442 211 E N -1.131 119.115 120.200 0.077 0.000 2.085 211 E HA -0.242 4.108 4.350 0.000 0.000 0.194 211 E C 1.773 178.414 176.600 0.068 0.000 0.994 211 E CA 1.582 58.017 56.400 0.059 0.000 0.801 211 E CB -0.302 29.434 29.700 0.061 0.000 0.743 211 E HN 0.594 nan 8.360 nan 0.000 0.453 212 F N 1.274 121.219 119.950 -0.009 0.000 2.069 212 F HA -0.175 4.352 4.527 0.000 0.000 0.298 212 F C 1.999 177.790 175.800 -0.014 0.000 1.113 212 F CA 1.707 59.701 58.000 -0.010 0.000 1.214 212 F CB -0.251 38.743 39.000 -0.009 0.000 0.978 212 F HN 0.002 nan 8.300 nan 0.000 0.474 213 I N 0.404 121.062 120.570 0.147 0.000 2.264 213 I HA -0.322 3.848 4.170 0.000 0.000 0.248 213 I C 2.541 178.602 176.117 -0.094 0.000 1.111 213 I CA 1.598 62.915 61.300 0.028 0.000 1.382 213 I CB -0.606 37.450 38.000 0.094 0.000 1.060 213 I HN 0.224 nan 8.210 nan 0.000 0.418 214 K N 1.498 121.859 120.400 -0.065 0.000 1.967 214 K HA -0.170 4.150 4.320 0.000 0.000 0.212 214 K C 2.327 178.857 176.600 -0.116 0.000 1.044 214 K CA 1.424 57.669 56.287 -0.069 0.000 0.942 214 K CB -0.101 32.378 32.500 -0.035 0.000 0.726 214 K HN 0.119 nan 8.250 nan 0.000 0.440 215 R N 0.161 120.580 120.500 -0.135 0.000 2.117 215 R HA -0.166 4.174 4.340 0.000 0.000 0.243 215 R C 2.499 178.669 176.300 -0.217 0.000 1.143 215 R CA 1.661 57.671 56.100 -0.150 0.000 0.968 215 R CB -0.302 29.920 30.300 -0.131 0.000 0.863 215 R HN 0.138 nan 8.270 nan 0.000 0.444 216 R N 1.435 121.714 120.500 -0.368 0.000 2.115 216 R HA -0.033 4.307 4.340 0.000 0.000 0.226 216 R C 1.836 178.000 176.300 -0.227 0.000 1.100 216 R CA 1.449 57.306 56.100 -0.404 0.000 0.980 216 R CB -0.076 29.748 30.300 -0.793 0.000 0.875 216 R HN 0.034 nan 8.270 nan 0.000 0.445 217 K N -0.658 119.634 120.400 -0.180 0.000 2.288 217 K HA 0.012 4.332 4.320 0.000 0.000 0.201 217 K C 1.576 178.125 176.600 -0.085 0.000 1.048 217 K CA 1.036 57.258 56.287 -0.109 0.000 0.956 217 K CB 0.019 32.469 32.500 -0.084 0.000 0.746 217 K HN 0.247 nan 8.250 nan 0.000 0.461 218 A N 1.478 124.243 122.820 -0.090 0.000 1.855 218 A HA -0.113 4.207 4.320 0.000 0.000 0.213 218 A C 1.478 179.025 177.584 -0.062 0.000 1.195 218 A CA 1.511 53.507 52.037 -0.067 0.000 0.610 218 A CB -0.394 18.568 19.000 -0.063 0.000 0.837 218 A HN 0.281 nan 8.150 nan 0.000 0.444 219 D N -0.402 119.953 120.400 -0.074 0.000 2.221 219 D HA -0.115 4.525 4.640 0.000 0.000 0.204 219 D C 1.645 177.915 176.300 -0.051 0.000 0.982 219 D CA 1.323 55.286 54.000 -0.062 0.000 0.857 219 D CB -0.306 40.450 40.800 -0.072 0.000 0.934 219 D HN 0.233 nan 8.370 nan 0.000 0.475 220 V N -1.278 118.602 119.914 -0.056 0.000 3.506 220 V HA 0.286 4.406 4.120 0.000 0.000 0.263 220 V C 1.373 177.445 176.094 -0.036 0.000 1.203 220 V CA 1.523 63.797 62.300 -0.043 0.000 1.133 220 V CB 0.135 31.931 31.823 -0.045 0.000 0.802 220 V HN 0.388 nan 8.190 nan 0.000 0.459 221 G N -0.262 108.515 108.800 -0.038 0.000 3.405 221 G HA2 -0.219 3.741 3.960 0.000 0.000 0.246 221 G HA3 -0.219 3.741 3.960 0.000 0.000 0.246 221 G C 0.564 175.444 174.900 -0.033 0.000 1.852 221 G CA 0.100 45.181 45.100 -0.032 0.000 1.510 221 G HN 0.408 nan 8.290 nan 0.000 0.570 222 I N 0.032 120.583 120.570 -0.032 0.000 4.853 222 I HA -0.337 3.833 4.170 0.000 0.000 0.040 222 I C 1.037 177.137 176.117 -0.028 0.000 0.633 222 I CA 3.210 64.491 61.300 -0.032 0.000 0.423 222 I CB -1.954 36.024 38.000 -0.037 0.000 0.450 222 I HN 1.959 nan 8.210 nan 0.000 0.152 223 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 223 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 223 Q CA 0.000 55.788 55.803 -0.024 0.000 1.022 223 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 223 Q HN 0.000 nan 8.270 nan 0.000 0.481