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 3olq_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKYQNLLVVI DPNQDDQPAL RRAVYIVQRN GGRIKAFLPV YDLSYDXTTL DATA SEQUENCE LSPDERNAXR KGVINQKTAW IKQQARYYLE AGIQIDIKVI WHNRPYEAII DATA SEQUENCE EEVITDKHDL LIKXAHQHXX LGSLIFTPLD WQLLRKCPAP VWXVKDKEWP DATA SEQUENCE EYGTIVVAAN LSNEESYHDA LNLKLIELTN DLSHRIQKDP DVHLLSAYPV DATA SEQUENCE APINIAIELP DFDPNLYNNA LRGQHLIAXK ELRQKFSIPE EKTHVKEGLP DATA SEQUENCE EQVIPQVCEE LNAGIVVLGI LGRTGLSAAF LGNTAEQLID HIKCDLLAIK DATA SEQUENCE PDGFTCPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.580 176.600 -0.033 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 2 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 3 K N 0.914 121.296 120.400 -0.030 0.000 2.350 3 K HA 0.505 4.823 4.320 -0.002 0.000 0.241 3 K C -0.750 175.815 176.600 -0.057 0.000 0.994 3 K CA -1.093 55.076 56.287 -0.196 0.000 0.839 3 K CB 1.420 33.676 32.500 -0.407 0.000 1.244 3 K HN 0.392 nan 8.250 nan 0.000 0.443 4 Y N -0.023 120.298 120.300 0.034 0.000 3.589 4 Y HA -0.252 4.297 4.550 -0.002 0.000 0.218 4 Y C 0.931 176.854 175.900 0.037 0.000 1.234 4 Y CA 0.156 58.284 58.100 0.046 0.000 1.576 4 Y CB -2.015 36.483 38.460 0.063 0.000 1.487 4 Y HN 0.593 nan 8.280 nan 0.000 0.616 5 Q N 0.203 120.060 119.800 0.095 0.000 2.354 5 Q HA 0.055 4.393 4.340 -0.002 0.000 0.203 5 Q C 0.627 176.667 176.000 0.066 0.000 0.933 5 Q CA 0.751 56.593 55.803 0.065 0.000 0.901 5 Q CB 0.156 28.908 28.738 0.023 0.000 1.007 5 Q HN 0.755 nan 8.270 nan 0.000 0.495 6 N N 0.864 119.611 118.700 0.079 0.000 2.816 6 N HA 0.260 4.999 4.740 -0.002 0.000 0.236 6 N C -1.087 174.567 175.510 0.240 0.000 1.076 6 N CA -0.051 53.062 53.050 0.104 0.000 0.902 6 N CB 0.346 38.830 38.487 -0.005 0.000 1.149 6 N HN -0.001 nan 8.380 nan 0.000 0.506 7 L N 2.681 124.017 121.223 0.188 0.000 2.307 7 L HA 0.462 4.800 4.340 -0.002 0.000 0.282 7 L C -0.310 176.572 176.870 0.020 0.000 1.051 7 L CA -0.936 53.975 54.840 0.119 0.000 0.804 7 L CB 1.450 43.531 42.059 0.037 0.000 1.197 7 L HN 0.355 nan 8.230 nan 0.000 0.431 8 L N 3.875 125.001 121.223 -0.161 0.000 2.305 8 L HA 0.511 4.849 4.340 -0.002 0.000 0.284 8 L C -0.635 176.137 176.870 -0.162 0.000 1.013 8 L CA -0.186 54.432 54.840 -0.371 0.000 0.819 8 L CB 1.717 43.348 42.059 -0.712 0.000 1.227 8 L HN 0.264 nan 8.230 nan 0.000 0.417 9 V N 6.109 125.964 119.914 -0.099 0.000 2.370 9 V HA 0.354 4.472 4.120 -0.002 0.000 0.283 9 V C -0.245 175.859 176.094 0.017 0.000 1.023 9 V CA -0.710 61.559 62.300 -0.053 0.000 0.857 9 V CB 1.748 33.537 31.823 -0.057 0.000 0.985 9 V HN 0.504 nan 8.190 nan 0.000 0.443 10 V N 6.634 126.563 119.914 0.026 0.000 2.389 10 V HA 0.265 4.384 4.120 -0.002 0.000 0.264 10 V C 0.456 176.586 176.094 0.060 0.000 1.049 10 V CA -0.356 61.997 62.300 0.089 0.000 0.932 10 V CB 0.758 32.631 31.823 0.083 0.000 1.011 10 V HN 0.551 nan 8.190 nan 0.000 0.475 11 I N 3.840 124.455 120.570 0.075 0.000 2.634 11 I HA 0.121 4.290 4.170 -0.002 0.000 0.284 11 I C 0.607 176.791 176.117 0.112 0.000 1.124 11 I CA 0.355 61.698 61.300 0.071 0.000 1.417 11 I CB 0.762 38.808 38.000 0.076 0.000 1.396 11 I HN 0.612 nan 8.210 nan 0.000 0.571 12 D N 8.883 129.360 120.400 0.128 0.000 2.313 12 D HA 0.201 4.840 4.640 -0.002 0.000 0.239 12 D C -1.662 174.798 176.300 0.267 0.000 1.142 12 D CA -1.615 52.474 54.000 0.148 0.000 0.847 12 D CB 2.002 42.863 40.800 0.101 0.000 1.082 12 D HN 0.270 nan 8.370 nan 0.000 0.480 13 P HA -0.005 nan 4.420 nan 0.000 0.241 13 P C 0.459 177.758 177.300 -0.001 0.000 1.191 13 P CA 0.256 63.420 63.100 0.108 0.000 0.771 13 P CB 0.591 32.288 31.700 -0.006 0.000 0.929 14 N N -0.037 118.712 118.700 0.081 0.000 2.398 14 N HA 0.002 4.740 4.740 -0.002 0.000 0.188 14 N C 0.868 176.430 175.510 0.087 0.000 1.122 14 N CA 0.431 53.509 53.050 0.047 0.000 0.866 14 N CB 0.199 38.724 38.487 0.063 0.000 0.970 14 N HN 0.512 nan 8.380 nan 0.000 0.462 15 Q N -1.721 118.190 119.800 0.185 0.000 2.534 15 Q HA 0.360 4.699 4.340 -0.002 0.000 0.290 15 Q C -0.844 175.383 176.000 0.379 0.000 0.991 15 Q CA -0.783 55.148 55.803 0.212 0.000 0.783 15 Q CB 1.023 29.864 28.738 0.172 0.000 1.470 15 Q HN -0.320 nan 8.270 nan 0.000 0.406 16 D N 0.806 121.400 120.400 0.323 0.000 2.085 16 D HA -0.078 4.560 4.640 -0.002 0.000 0.199 16 D C -0.214 176.157 176.300 0.118 0.000 0.981 16 D CA 1.406 55.607 54.000 0.334 0.000 0.834 16 D CB -0.171 40.773 40.800 0.240 0.000 0.992 16 D HN 0.673 nan 8.370 nan 0.000 0.457 17 D N 0.710 121.159 120.400 0.081 0.000 2.455 17 D HA -0.032 4.606 4.640 -0.002 0.000 0.241 17 D C -0.456 175.857 176.300 0.023 0.000 1.138 17 D CA 0.377 54.393 54.000 0.026 0.000 0.877 17 D CB 0.459 41.274 40.800 0.025 0.000 1.187 17 D HN -0.193 nan 8.370 nan 0.000 0.451 18 Q N 4.106 123.904 119.800 -0.004 0.000 2.607 18 Q HA 0.208 4.547 4.340 -0.002 0.000 0.247 18 Q C -1.914 174.072 176.000 -0.023 0.000 1.033 18 Q CA -1.733 54.061 55.803 -0.015 0.000 0.769 18 Q CB 1.508 30.222 28.738 -0.040 0.000 1.169 18 Q HN 0.418 nan 8.270 nan 0.000 0.508 19 P HA -0.148 nan 4.420 nan 0.000 0.219 19 P C 1.074 178.303 177.300 -0.118 0.000 1.146 19 P CA 1.304 64.362 63.100 -0.070 0.000 0.808 19 P CB 0.392 32.045 31.700 -0.079 0.000 0.779 20 A N -0.642 122.106 122.820 -0.120 0.000 1.930 20 A HA -0.161 4.157 4.320 -0.002 0.000 0.217 20 A C 2.095 179.577 177.584 -0.170 0.000 1.175 20 A CA 1.302 53.241 52.037 -0.163 0.000 0.627 20 A CB -1.553 17.376 19.000 -0.117 0.000 0.815 20 A HN 0.157 nan 8.150 nan 0.000 0.443 21 L N -0.013 121.143 121.223 -0.113 0.000 2.056 21 L HA -0.084 4.255 4.340 -0.002 0.000 0.207 21 L C 2.441 179.184 176.870 -0.212 0.000 1.078 21 L CA 2.361 57.129 54.840 -0.121 0.000 0.749 21 L CB -0.671 41.376 42.059 -0.020 0.000 0.901 21 L HN 0.489 nan 8.230 nan 0.000 0.433 22 R N -0.784 119.639 120.500 -0.129 0.000 2.091 22 R HA -0.248 4.090 4.340 -0.002 0.000 0.238 22 R C 2.454 178.628 176.300 -0.210 0.000 1.136 22 R CA 1.703 57.715 56.100 -0.146 0.000 0.959 22 R CB -0.251 30.047 30.300 -0.005 0.000 0.856 22 R HN 0.247 nan 8.270 nan 0.000 0.437 23 R N 0.550 120.900 120.500 -0.250 0.000 2.075 23 R HA 0.001 4.340 4.340 -0.002 0.000 0.232 23 R C 1.993 178.102 176.300 -0.317 0.000 1.126 23 R CA 1.868 57.762 56.100 -0.344 0.000 0.963 23 R CB -0.750 29.227 30.300 -0.538 0.000 0.858 23 R HN 0.347 nan 8.270 nan 0.000 0.435 24 A N -0.209 122.427 122.820 -0.308 0.000 1.902 24 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 24 A C 2.327 179.781 177.584 -0.216 0.000 1.181 24 A CA 1.774 53.664 52.037 -0.244 0.000 0.623 24 A CB -0.747 18.132 19.000 -0.201 0.000 0.818 24 A HN 0.187 nan 8.150 nan 0.000 0.443 25 V N -1.524 118.208 119.914 -0.303 0.000 2.343 25 V HA -0.288 3.831 4.120 -0.002 0.000 0.247 25 V C 2.327 178.299 176.094 -0.202 0.000 1.051 25 V CA 2.111 64.201 62.300 -0.350 0.000 1.036 25 V CB -1.011 30.360 31.823 -0.753 0.000 0.654 25 V HN 0.713 nan 8.190 nan 0.000 0.451 26 Y N 0.429 120.564 120.300 -0.274 0.000 2.165 26 Y HA -0.256 4.294 4.550 -0.001 0.000 0.286 26 Y C 2.236 178.029 175.900 -0.179 0.000 1.155 26 Y CA 1.886 59.860 58.100 -0.210 0.000 1.164 26 Y CB -0.152 38.168 38.460 -0.233 0.000 0.978 26 Y HN 0.189 nan 8.280 nan 0.000 0.513 27 I N -1.384 119.154 120.570 -0.054 0.000 2.202 27 I HA -0.286 3.882 4.170 -0.002 0.000 0.242 27 I C 2.171 178.224 176.117 -0.106 0.000 1.091 27 I CA 1.159 62.416 61.300 -0.071 0.000 1.368 27 I CB -0.499 37.471 38.000 -0.051 0.000 1.058 27 I HN 0.047 nan 8.210 nan 0.000 0.410 28 V N 0.409 120.258 119.914 -0.108 0.000 2.427 28 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 28 V C 2.376 178.408 176.094 -0.104 0.000 1.051 28 V CA 1.674 63.923 62.300 -0.085 0.000 1.048 28 V CB -0.742 31.032 31.823 -0.082 0.000 0.666 28 V HN 0.473 nan 8.190 nan 0.000 0.456 29 Q N -0.352 119.356 119.800 -0.153 0.000 2.181 29 Q HA -0.213 4.126 4.340 -0.002 0.000 0.205 29 Q C 2.371 178.274 176.000 -0.162 0.000 0.980 29 Q CA 1.626 57.334 55.803 -0.157 0.000 0.862 29 Q CB -0.143 28.470 28.738 -0.207 0.000 0.905 29 Q HN 0.575 nan 8.270 nan 0.000 0.429 30 R N -0.886 119.494 120.500 -0.200 0.000 2.237 30 R HA 0.061 4.400 4.340 -0.002 0.000 0.195 30 R C 1.153 177.404 176.300 -0.083 0.000 0.956 30 R CA 0.734 56.732 56.100 -0.169 0.000 1.029 30 R CB 0.318 30.468 30.300 -0.251 0.000 0.972 30 R HN 0.083 nan 8.270 nan 0.000 0.493 31 N N -0.457 118.208 118.700 -0.058 0.000 2.143 31 N HA 0.110 4.848 4.740 -0.002 0.000 0.222 31 N C -0.249 175.266 175.510 0.007 0.000 1.264 31 N CA 0.691 53.738 53.050 -0.004 0.000 0.897 31 N CB 1.307 39.813 38.487 0.031 0.000 1.092 31 N HN 0.215 nan 8.380 nan 0.000 0.516 32 G N -1.016 107.775 108.800 -0.016 0.000 2.782 32 G HA2 0.345 4.303 3.960 -0.002 0.000 0.228 32 G HA3 0.345 4.303 3.960 -0.002 0.000 0.228 32 G C 0.290 175.192 174.900 0.003 0.000 1.372 32 G CA -0.411 44.684 45.100 -0.009 0.000 0.862 32 G HN 1.172 nan 8.290 nan 0.000 0.547 33 G N -0.943 107.859 108.800 0.004 0.000 2.337 33 G HA2 0.586 4.544 3.960 -0.002 0.000 0.197 33 G HA3 0.586 4.544 3.960 -0.002 0.000 0.197 33 G C -0.285 174.620 174.900 0.008 0.000 1.238 33 G CA 0.823 45.931 45.100 0.013 0.000 1.119 33 G HN 2.678 nan 8.290 nan 0.000 0.514 34 R N -1.240 119.272 120.500 0.019 0.000 2.716 34 R HA 0.785 5.124 4.340 -0.002 0.000 0.271 34 R C -1.564 174.756 176.300 0.033 0.000 1.028 34 R CA -1.115 54.997 56.100 0.020 0.000 0.883 34 R CB 1.172 31.489 30.300 0.027 0.000 1.250 34 R HN 0.772 nan 8.270 nan 0.000 0.465 35 I N 0.957 121.543 120.570 0.026 0.000 2.498 35 I HA 0.370 4.539 4.170 -0.002 0.000 0.290 35 I C -0.740 175.404 176.117 0.046 0.000 1.032 35 I CA -0.897 60.415 61.300 0.019 0.000 1.073 35 I CB 2.418 40.400 38.000 -0.030 0.000 1.251 35 I HN 0.557 nan 8.210 nan 0.000 0.426 36 K N 5.549 125.983 120.400 0.055 0.000 2.263 36 K HA 0.683 5.001 4.320 -0.002 0.000 0.272 36 K C -0.628 176.005 176.600 0.054 0.000 1.033 36 K CA -0.455 55.878 56.287 0.078 0.000 0.884 36 K CB 1.346 33.919 32.500 0.122 0.000 1.107 36 K HN 0.745 nan 8.250 nan 0.000 0.460 37 A N 5.575 128.437 122.820 0.071 0.000 2.316 37 A HA 0.308 4.627 4.320 -0.002 0.000 0.311 37 A C -1.173 176.488 177.584 0.128 0.000 1.339 37 A CA -0.501 51.574 52.037 0.064 0.000 0.960 37 A CB -0.334 18.677 19.000 0.017 0.000 1.152 37 A HN 0.724 nan 8.150 nan 0.000 0.547 38 F N 3.156 123.093 119.950 -0.021 0.000 2.469 38 F HA 0.695 5.221 4.527 -0.003 0.000 0.332 38 F C -0.924 174.891 175.800 0.026 0.000 1.103 38 F CA -1.307 56.693 58.000 -0.001 0.000 0.979 38 F CB 1.758 40.735 39.000 -0.038 0.000 1.137 38 F HN 0.413 nan 8.300 nan 0.000 0.463 39 L N 8.887 129.684 121.223 -0.710 0.000 2.528 39 L HA 0.583 4.921 4.340 -0.002 0.000 0.267 39 L C -2.814 173.699 176.870 -0.596 0.000 0.961 39 L CA -1.760 52.810 54.840 -0.449 0.000 0.866 39 L CB 2.120 44.122 42.059 -0.094 0.000 1.248 39 L HN 0.347 nan 8.230 nan 0.000 0.404 40 P HA 0.417 nan 4.420 nan 0.000 0.286 40 P C -1.099 176.121 177.300 -0.133 0.000 1.269 40 P CA -0.231 62.714 63.100 -0.258 0.000 0.787 40 P CB 1.671 33.293 31.700 -0.131 0.000 0.920 41 V N 1.671 121.523 119.914 -0.102 0.000 3.141 41 V HA 0.775 4.894 4.120 -0.002 0.000 0.312 41 V C -1.279 174.573 176.094 -0.405 0.000 1.157 41 V CA -0.862 61.364 62.300 -0.123 0.000 1.041 41 V CB 2.212 34.043 31.823 0.012 0.000 1.071 41 V HN 0.564 nan 8.190 nan 0.000 0.441 42 Y N -0.691 119.169 120.300 -0.733 0.000 2.895 42 Y HA 0.666 5.215 4.550 -0.003 0.000 0.339 42 Y C -1.774 173.787 175.900 -0.564 0.000 1.363 42 Y CA -0.465 56.830 58.100 -1.341 0.000 1.085 42 Y CB 1.851 39.797 38.460 -0.858 0.000 1.500 42 Y HN 1.035 nan 8.280 nan 0.000 0.442 43 D N 1.300 121.404 120.400 -0.493 0.000 2.803 43 D HA 0.101 4.740 4.640 -0.002 0.000 0.218 43 D C -0.058 176.229 176.300 -0.020 0.000 1.245 43 D CA -0.394 53.576 54.000 -0.051 0.000 0.821 43 D CB 2.402 43.301 40.800 0.164 0.000 1.626 43 D HN 0.601 nan 8.370 nan 0.000 0.487 44 L N 3.838 125.104 121.223 0.072 0.000 2.081 44 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 44 L C 2.252 179.178 176.870 0.093 0.000 1.080 44 L CA 2.973 57.874 54.840 0.102 0.000 0.754 44 L CB -0.822 41.283 42.059 0.076 0.000 0.893 44 L HN 0.544 nan 8.230 nan 0.000 0.433 45 S N -1.936 113.813 115.700 0.082 0.000 2.420 45 S HA -0.316 4.153 4.470 -0.002 0.000 0.237 45 S C 2.071 176.723 174.600 0.087 0.000 1.023 45 S CA 1.363 59.607 58.200 0.073 0.000 0.991 45 S CB -1.318 61.922 63.200 0.068 0.000 0.792 45 S HN 0.614 nan 8.310 nan 0.000 0.488 46 Y N 2.719 123.004 120.300 -0.026 0.000 2.421 46 Y HA 0.047 4.596 4.550 -0.002 0.000 0.292 46 Y C 0.706 176.636 175.900 0.050 0.000 1.136 46 Y CA 0.827 58.919 58.100 -0.014 0.000 1.255 46 Y CB -0.182 38.213 38.460 -0.109 0.000 0.991 46 Y HN 0.289 nan 8.280 nan 0.000 0.552 50 T N 2.011 116.549 114.554 -0.025 0.000 2.953 50 T HA 0.278 4.626 4.350 -0.002 0.000 0.247 50 T C 1.625 176.313 174.700 -0.020 0.000 1.029 50 T CA 0.967 63.056 62.100 -0.019 0.000 1.144 50 T CB -0.180 68.682 68.868 -0.010 0.000 0.870 50 T HN 0.168 nan 8.240 nan 0.000 0.446 51 L N 0.511 121.724 121.223 -0.017 0.000 2.083 51 L HA 0.264 4.602 4.340 -0.002 0.000 0.209 51 L C 0.335 177.192 176.870 -0.022 0.000 1.083 51 L CA 1.602 56.433 54.840 -0.015 0.000 0.752 51 L CB -0.396 41.658 42.059 -0.008 0.000 0.899 51 L HN 0.178 nan 8.230 nan 0.000 0.433 52 L N -0.827 120.376 121.223 -0.032 0.000 2.342 52 L HA 0.402 4.740 4.340 -0.002 0.000 0.271 52 L C 0.363 177.198 176.870 -0.058 0.000 1.008 52 L CA -0.671 54.145 54.840 -0.042 0.000 0.818 52 L CB 1.801 43.834 42.059 -0.044 0.000 1.296 52 L HN 0.057 nan 8.230 nan 0.000 0.427 53 S N 0.964 116.631 115.700 -0.055 0.000 2.645 53 S HA 0.361 4.829 4.470 -0.002 0.000 0.266 53 S C -2.068 172.481 174.600 -0.085 0.000 1.258 53 S CA -1.050 57.114 58.200 -0.060 0.000 0.990 53 S CB 1.209 64.383 63.200 -0.044 0.000 0.967 53 S HN 0.399 nan 8.310 nan 0.000 0.556 54 P HA -0.050 nan 4.420 nan 0.000 0.216 54 P C 0.657 177.909 177.300 -0.080 0.000 1.150 54 P CA 1.157 64.194 63.100 -0.105 0.000 0.837 54 P CB -0.062 31.593 31.700 -0.075 0.000 0.786 55 D N -0.490 119.876 120.400 -0.057 0.000 2.117 55 D HA -0.149 4.490 4.640 -0.002 0.000 0.197 55 D C 1.885 178.155 176.300 -0.050 0.000 0.987 55 D CA 1.138 55.109 54.000 -0.047 0.000 0.829 55 D CB -0.446 40.332 40.800 -0.037 0.000 0.961 55 D HN 0.315 nan 8.370 nan 0.000 0.460 56 E N 0.201 120.371 120.200 -0.051 0.000 2.072 56 E HA -0.065 4.283 4.350 -0.002 0.000 0.191 56 E C 2.223 178.795 176.600 -0.048 0.000 0.985 56 E CA 0.559 56.932 56.400 -0.044 0.000 0.801 56 E CB 0.094 29.771 29.700 -0.039 0.000 0.750 56 E HN 0.180 nan 8.360 nan 0.000 0.452 57 R N 0.590 121.049 120.500 -0.069 0.000 2.092 57 R HA -0.041 4.297 4.340 -0.002 0.000 0.231 57 R C 1.921 178.218 176.300 -0.004 0.000 1.119 57 R CA 0.958 57.024 56.100 -0.057 0.000 0.970 57 R CB -0.110 30.055 30.300 -0.226 0.000 0.864 57 R HN 0.125 nan 8.270 nan 0.000 0.440 58 N N 0.701 119.379 118.700 -0.038 0.000 2.270 58 N HA -0.025 4.714 4.740 -0.002 0.000 0.181 58 N C 0.697 176.133 175.510 -0.123 0.000 1.016 58 N CA 0.765 53.774 53.050 -0.068 0.000 0.870 58 N CB -0.169 38.286 38.487 -0.053 0.000 0.979 58 N HN 0.152 nan 8.380 nan 0.000 0.431 62 K N 0.514 120.707 120.400 -0.346 0.000 2.097 62 K HA 0.025 4.343 4.320 -0.002 0.000 0.205 62 K C 1.659 178.191 176.600 -0.114 0.000 1.050 62 K CA 1.755 57.921 56.287 -0.202 0.000 0.938 62 K CB -0.269 32.147 32.500 -0.140 0.000 0.718 62 K HN 0.338 nan 8.250 nan 0.000 0.442 63 G N 0.517 109.260 108.800 -0.095 0.000 2.418 63 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 63 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 63 G C 1.443 176.338 174.900 -0.008 0.000 1.158 63 G CA 0.955 46.031 45.100 -0.040 0.000 0.771 63 G HN 0.190 nan 8.290 nan 0.000 0.545 64 V N 1.127 121.045 119.914 0.008 0.000 2.307 64 V HA -0.131 3.988 4.120 -0.002 0.000 0.245 64 V C 2.790 178.943 176.094 0.098 0.000 1.045 64 V CA 1.535 63.890 62.300 0.091 0.000 1.024 64 V CB -0.384 31.593 31.823 0.256 0.000 0.651 64 V HN 0.391 nan 8.190 nan 0.000 0.449 65 I N 0.408 121.023 120.570 0.074 0.000 2.226 65 I HA -0.220 3.948 4.170 -0.002 0.000 0.245 65 I C 2.408 178.559 176.117 0.056 0.000 1.100 65 I CA 1.364 62.711 61.300 0.078 0.000 1.374 65 I CB -0.573 37.452 38.000 0.042 0.000 1.057 65 I HN 0.351 nan 8.210 nan 0.000 0.413 66 N N 0.614 119.330 118.700 0.027 0.000 2.036 66 N HA -0.253 4.485 4.740 -0.002 0.000 0.195 66 N C 1.833 177.376 175.510 0.055 0.000 1.037 66 N CA 1.300 54.368 53.050 0.030 0.000 0.855 66 N CB -0.498 37.995 38.487 0.010 0.000 1.033 66 N HN 0.386 nan 8.380 nan 0.000 0.423 67 Q N 0.923 120.756 119.800 0.056 0.000 2.079 67 Q HA -0.068 4.271 4.340 -0.002 0.000 0.200 67 Q C 1.350 177.427 176.000 0.129 0.000 0.974 67 Q CA 1.168 57.013 55.803 0.070 0.000 0.840 67 Q CB 0.113 28.871 28.738 0.034 0.000 0.898 67 Q HN 0.197 nan 8.270 nan 0.000 0.430 68 K N -0.165 120.313 120.400 0.130 0.000 2.097 68 K HA -0.034 4.285 4.320 -0.002 0.000 0.205 68 K C 2.144 178.910 176.600 0.276 0.000 1.050 68 K CA 1.422 57.845 56.287 0.225 0.000 0.938 68 K CB -0.535 32.061 32.500 0.160 0.000 0.718 68 K HN 0.236 nan 8.250 nan 0.000 0.442 69 T N 1.606 116.256 114.554 0.159 0.000 2.708 69 T HA -0.126 4.222 4.350 -0.002 0.000 0.266 69 T C 2.022 176.784 174.700 0.104 0.000 1.037 69 T CA 1.595 63.762 62.100 0.112 0.000 1.146 69 T CB -0.256 68.655 68.868 0.071 0.000 0.865 69 T HN 0.318 nan 8.240 nan 0.000 0.435 70 A N 0.615 123.502 122.820 0.113 0.000 1.902 70 A HA -0.126 4.192 4.320 -0.002 0.000 0.217 70 A C 2.064 179.726 177.584 0.130 0.000 1.181 70 A CA 1.724 53.818 52.037 0.095 0.000 0.623 70 A CB -1.196 17.856 19.000 0.087 0.000 0.818 70 A HN 0.733 nan 8.150 nan 0.000 0.443 71 W N 0.729 122.034 121.300 0.008 0.000 2.358 71 W HA -0.176 4.482 4.660 -0.004 0.000 0.303 71 W C 1.681 178.208 176.519 0.014 0.000 1.208 71 W CA 1.892 59.243 57.345 0.010 0.000 1.274 71 W CB -0.333 29.133 29.460 0.011 0.000 1.138 71 W HN 0.295 nan 8.180 nan 0.000 0.515 72 I N 0.900 121.367 120.570 -0.172 0.000 2.226 72 I HA -0.326 3.842 4.170 -0.002 0.000 0.245 72 I C 2.627 178.589 176.117 -0.258 0.000 1.100 72 I CA 1.860 62.915 61.300 -0.410 0.000 1.374 72 I CB -0.738 37.164 38.000 -0.163 0.000 1.057 72 I HN -0.028 nan 8.210 nan 0.000 0.413 73 K N 0.831 121.161 120.400 -0.116 0.000 2.103 73 K HA -0.252 4.067 4.320 -0.002 0.000 0.207 73 K C 2.144 178.679 176.600 -0.109 0.000 1.048 73 K CA 1.570 57.809 56.287 -0.081 0.000 0.930 73 K CB -0.008 32.471 32.500 -0.034 0.000 0.716 73 K HN 0.354 nan 8.250 nan 0.000 0.444 74 Q N -0.129 119.599 119.800 -0.120 0.000 2.096 74 Q HA -0.193 4.145 4.340 -0.002 0.000 0.204 74 Q C 2.183 178.097 176.000 -0.143 0.000 0.982 74 Q CA 1.558 57.296 55.803 -0.108 0.000 0.850 74 Q CB 0.037 28.743 28.738 -0.053 0.000 0.901 74 Q HN 0.305 nan 8.270 nan 0.000 0.422 75 Q N -0.388 119.257 119.800 -0.259 0.000 2.167 75 Q HA -0.034 4.304 4.340 -0.002 0.000 0.202 75 Q C 1.690 177.599 176.000 -0.152 0.000 0.970 75 Q CA 1.370 57.032 55.803 -0.235 0.000 0.855 75 Q CB -0.154 28.345 28.738 -0.397 0.000 0.911 75 Q HN 0.373 nan 8.270 nan 0.000 0.438 76 A N 0.847 123.598 122.820 -0.115 0.000 2.251 76 A HA -0.013 4.306 4.320 -0.002 0.000 0.209 76 A C 2.008 179.562 177.584 -0.050 0.000 1.187 76 A CA 0.200 52.233 52.037 -0.006 0.000 0.823 76 A CB -0.344 18.678 19.000 0.037 0.000 0.846 76 A HN 0.198 nan 8.150 nan 0.000 0.486 77 R N -0.806 119.625 120.500 -0.113 0.000 2.112 77 R HA -0.244 4.094 4.340 -0.002 0.000 0.242 77 R C 1.497 177.657 176.300 -0.232 0.000 1.137 77 R CA 2.452 58.435 56.100 -0.195 0.000 0.944 77 R CB -0.460 29.648 30.300 -0.319 0.000 0.857 77 R HN 0.581 nan 8.270 nan 0.000 0.435 78 Y N -0.764 119.397 120.300 -0.231 0.000 2.242 78 Y HA -0.190 4.360 4.550 -0.001 0.000 0.291 78 Y C 2.198 178.031 175.900 -0.111 0.000 1.137 78 Y CA 1.291 59.268 58.100 -0.205 0.000 1.181 78 Y CB -0.534 37.755 38.460 -0.285 0.000 0.989 78 Y HN 0.122 nan 8.280 nan 0.000 0.527 79 Y N -0.372 119.993 120.300 0.109 0.000 2.145 79 Y HA -0.223 4.325 4.550 -0.003 0.000 0.286 79 Y C 2.335 178.241 175.900 0.010 0.000 1.145 79 Y CA 0.764 58.888 58.100 0.041 0.000 1.148 79 Y CB -1.236 37.232 38.460 0.013 0.000 0.981 79 Y HN 0.090 nan 8.280 nan 0.000 0.507 80 L N 0.131 121.438 121.223 0.140 0.000 2.017 80 L HA -0.218 4.120 4.340 -0.002 0.000 0.208 80 L C 2.414 179.300 176.870 0.027 0.000 1.073 80 L CA 2.025 56.901 54.840 0.060 0.000 0.745 80 L CB -0.651 41.417 42.059 0.015 0.000 0.894 80 L HN 0.352 nan 8.230 nan 0.000 0.432 81 E N 0.361 120.559 120.200 -0.004 0.000 2.347 81 E HA -0.128 4.220 4.350 -0.002 0.000 0.196 81 E C 1.921 178.530 176.600 0.015 0.000 1.008 81 E CA 0.916 57.305 56.400 -0.018 0.000 0.852 81 E CB -0.157 29.503 29.700 -0.067 0.000 0.783 81 E HN 0.432 nan 8.360 nan 0.000 0.505 82 A N 1.309 124.160 122.820 0.051 0.000 2.206 82 A HA 0.277 4.595 4.320 -0.002 0.000 0.211 82 A C 1.897 179.508 177.584 0.045 0.000 1.158 82 A CA 0.791 52.865 52.037 0.063 0.000 0.761 82 A CB -0.429 18.637 19.000 0.109 0.000 0.801 82 A HN 0.506 nan 8.150 nan 0.000 0.473 83 G N -1.219 107.605 108.800 0.039 0.000 2.144 83 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.218 83 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.218 83 G C -0.012 174.901 174.900 0.022 0.000 0.988 83 G CA -0.005 45.109 45.100 0.024 0.000 0.659 83 G HN 0.296 nan 8.290 nan 0.000 0.522 84 I N 1.196 121.788 120.570 0.036 0.000 2.529 84 I HA 0.177 4.346 4.170 -0.002 0.000 0.284 84 I C 1.014 177.141 176.117 0.017 0.000 1.082 84 I CA -0.170 61.139 61.300 0.015 0.000 1.406 84 I CB 1.238 39.240 38.000 0.003 0.000 1.405 84 I HN 0.375 nan 8.210 nan 0.000 0.548 85 Q N 6.808 126.612 119.800 0.005 0.000 2.324 85 Q HA 0.360 4.699 4.340 -0.002 0.000 0.257 85 Q C -1.165 174.843 176.000 0.014 0.000 1.080 85 Q CA -0.041 55.769 55.803 0.012 0.000 0.907 85 Q CB 0.328 29.073 28.738 0.011 0.000 1.274 85 Q HN 0.534 nan 8.270 nan 0.000 0.434 86 I N 4.425 125.009 120.570 0.023 0.000 2.411 86 I HA 0.252 4.421 4.170 -0.002 0.000 0.284 86 I C -0.787 175.350 176.117 0.034 0.000 1.012 86 I CA -0.794 60.522 61.300 0.026 0.000 1.119 86 I CB 1.584 39.604 38.000 0.033 0.000 1.261 86 I HN 0.506 nan 8.210 nan 0.000 0.448 87 D N 8.191 128.618 120.400 0.046 0.000 2.313 87 D HA 0.373 5.012 4.640 -0.002 0.000 0.239 87 D C 0.021 176.362 176.300 0.069 0.000 1.142 87 D CA -0.083 53.952 54.000 0.058 0.000 0.847 87 D CB 2.134 42.977 40.800 0.072 0.000 1.082 87 D HN 0.341 nan 8.370 nan 0.000 0.480 88 I N 2.234 122.839 120.570 0.058 0.000 2.325 88 I HA 0.130 4.299 4.170 -0.002 0.000 0.291 88 I C 0.607 176.772 176.117 0.079 0.000 1.019 88 I CA -0.225 61.110 61.300 0.057 0.000 1.302 88 I CB 0.740 38.759 38.000 0.032 0.000 1.401 88 I HN -0.008 nan 8.210 nan 0.000 0.485 89 K N 6.475 126.937 120.400 0.105 0.000 2.559 89 K HA 0.536 4.855 4.320 -0.002 0.000 0.249 89 K C -1.617 174.975 176.600 -0.013 0.000 0.958 89 K CA -0.475 55.887 56.287 0.125 0.000 0.901 89 K CB 1.495 34.171 32.500 0.293 0.000 1.124 89 K HN 0.382 nan 8.250 nan 0.000 0.437 90 V N 6.780 126.683 119.914 -0.019 0.000 2.384 90 V HA 0.486 4.605 4.120 -0.002 0.000 0.287 90 V C -0.090 175.992 176.094 -0.020 0.000 1.020 90 V CA -0.728 61.524 62.300 -0.080 0.000 0.850 90 V CB 1.075 32.908 31.823 0.017 0.000 0.987 90 V HN 0.723 nan 8.190 nan 0.000 0.436 91 I N 0.408 120.936 120.570 -0.070 0.000 2.892 91 I HA 0.578 4.746 4.170 -0.002 0.000 0.306 91 I C -0.752 175.485 176.117 0.201 0.000 1.078 91 I CA -0.859 60.502 61.300 0.102 0.000 1.032 91 I CB 2.216 40.312 38.000 0.160 0.000 1.229 91 I HN 0.678 nan 8.210 nan 0.000 0.435 92 W N 5.694 127.008 121.300 0.023 0.000 2.388 92 W HA 0.341 5.000 4.660 -0.002 0.000 0.308 92 W C -1.077 175.519 176.519 0.128 0.000 1.263 92 W CA 0.273 57.637 57.345 0.032 0.000 1.286 92 W CB 0.470 29.878 29.460 -0.087 0.000 1.294 92 W HN 0.653 nan 8.180 nan 0.000 0.493 93 H N 5.162 124.110 119.070 -0.203 0.000 3.151 93 H HA 0.003 4.558 4.556 -0.002 0.000 0.333 93 H C 0.240 175.284 175.328 -0.474 0.000 1.093 93 H CA -0.198 55.711 56.048 -0.233 0.000 1.342 93 H CB 1.119 30.828 29.762 -0.089 0.000 1.983 93 H HN 0.533 nan 8.280 nan 0.000 0.503 94 N N 2.951 121.272 118.700 -0.633 0.000 2.336 94 N HA 0.013 4.751 4.740 -0.002 0.000 0.189 94 N C 0.319 175.664 175.510 -0.276 0.000 1.113 94 N CA -0.065 52.490 53.050 -0.826 0.000 0.858 94 N CB 0.582 38.219 38.487 -1.416 0.000 0.970 94 N HN 0.335 nan 8.380 nan 0.000 0.471 95 R N 0.349 120.896 120.500 0.078 0.000 2.547 95 R HA 0.357 4.696 4.340 -0.002 0.000 0.280 95 R C -2.162 174.055 176.300 -0.138 0.000 1.630 95 R CA -1.493 54.595 56.100 -0.019 0.000 1.470 95 R CB 1.094 31.356 30.300 -0.063 0.000 1.178 95 R HN -0.103 nan 8.270 nan 0.000 0.591 96 P HA -0.239 nan 4.420 nan 0.000 0.216 96 P C 0.676 177.954 177.300 -0.037 0.000 1.153 96 P CA 1.298 64.369 63.100 -0.049 0.000 0.858 96 P CB -0.048 31.672 31.700 0.033 0.000 0.789 97 Y N 0.097 120.390 120.300 -0.012 0.000 2.224 97 Y HA -0.128 4.421 4.550 -0.002 0.000 0.289 97 Y C 2.207 178.090 175.900 -0.029 0.000 1.146 97 Y CA 1.333 59.433 58.100 0.000 0.000 1.182 97 Y CB -1.302 37.174 38.460 0.026 0.000 0.983 97 Y HN 0.007 nan 8.280 nan 0.000 0.524 98 E N 0.964 120.694 120.200 -0.784 0.000 2.047 98 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 98 E C 2.440 178.813 176.600 -0.378 0.000 0.987 98 E CA 1.144 57.199 56.400 -0.574 0.000 0.799 98 E CB -0.341 29.017 29.700 -0.570 0.000 0.752 98 E HN 0.559 nan 8.360 nan 0.000 0.449 99 A N 1.086 123.547 122.820 -0.599 0.000 1.883 99 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 99 A C 2.177 179.686 177.584 -0.124 0.000 1.186 99 A CA 1.634 53.391 52.037 -0.467 0.000 0.624 99 A CB -0.750 17.943 19.000 -0.512 0.000 0.822 99 A HN 0.352 nan 8.150 nan 0.000 0.444 100 I N -0.557 119.989 120.570 -0.040 0.000 2.179 100 I HA -0.250 3.918 4.170 -0.002 0.000 0.242 100 I C 2.311 178.330 176.117 -0.163 0.000 1.088 100 I CA 1.395 62.636 61.300 -0.099 0.000 1.357 100 I CB -0.299 37.737 38.000 0.059 0.000 1.051 100 I HN 0.300 nan 8.210 nan 0.000 0.409 101 I N 0.437 120.969 120.570 -0.063 0.000 2.315 101 I HA -0.243 3.925 4.170 -0.002 0.000 0.248 101 I C 2.414 178.506 176.117 -0.041 0.000 1.117 101 I CA 1.320 62.610 61.300 -0.017 0.000 1.404 101 I CB -0.384 37.658 38.000 0.070 0.000 1.071 101 I HN 0.234 nan 8.210 nan 0.000 0.419 102 E N 0.449 120.609 120.200 -0.068 0.000 2.118 102 E HA -0.294 4.054 4.350 -0.002 0.000 0.195 102 E C 1.987 178.547 176.600 -0.068 0.000 0.992 102 E CA 1.335 57.707 56.400 -0.047 0.000 0.804 102 E CB -0.066 29.614 29.700 -0.032 0.000 0.741 102 E HN 0.357 nan 8.360 nan 0.000 0.458 103 E N 0.541 120.638 120.200 -0.172 0.000 2.072 103 E HA -0.132 4.216 4.350 -0.002 0.000 0.191 103 E C 2.026 178.599 176.600 -0.044 0.000 0.985 103 E CA 0.681 56.946 56.400 -0.225 0.000 0.801 103 E CB -0.045 29.216 29.700 -0.732 0.000 0.750 103 E HN 0.011 nan 8.360 nan 0.000 0.452 104 V N 0.635 120.520 119.914 -0.049 0.000 2.332 104 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 104 V C 2.305 178.440 176.094 0.068 0.000 1.055 104 V CA 1.878 64.228 62.300 0.082 0.000 1.038 104 V CB -0.426 31.410 31.823 0.021 0.000 0.651 104 V HN 0.307 nan 8.190 nan 0.000 0.450 105 I N -0.447 120.139 120.570 0.027 0.000 2.233 105 I HA -0.194 3.975 4.170 -0.002 0.000 0.243 105 I C 2.537 178.655 176.117 0.002 0.000 1.093 105 I CA 1.750 63.063 61.300 0.022 0.000 1.380 105 I CB -0.607 37.408 38.000 0.025 0.000 1.067 105 I HN 0.277 nan 8.210 nan 0.000 0.413 106 T N -0.201 114.351 114.554 -0.004 0.000 2.821 106 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 106 T C 1.161 175.835 174.700 -0.042 0.000 1.046 106 T CA 1.385 63.478 62.100 -0.013 0.000 1.139 106 T CB -0.160 68.707 68.868 -0.002 0.000 0.871 106 T HN 0.217 nan 8.240 nan 0.000 0.454 107 D N 0.419 120.774 120.400 -0.076 0.000 2.363 107 D HA 0.158 4.796 4.640 -0.002 0.000 0.214 107 D C 0.133 176.253 176.300 -0.300 0.000 1.093 107 D CA 0.010 53.888 54.000 -0.203 0.000 0.837 107 D CB 0.055 40.685 40.800 -0.284 0.000 0.948 107 D HN 0.356 nan 8.370 nan 0.000 0.507 108 K N 0.621 120.928 120.400 -0.156 0.000 3.257 108 K HA -0.220 4.099 4.320 -0.002 0.000 0.270 108 K C -0.645 175.876 176.600 -0.131 0.000 0.984 108 K CA 0.328 56.552 56.287 -0.104 0.000 0.739 108 K CB -2.155 30.293 32.500 -0.086 0.000 1.351 108 K HN 0.450 nan 8.250 nan 0.000 0.463 109 H N 0.552 119.610 119.070 -0.019 0.000 2.815 109 H HA 0.024 4.579 4.556 -0.002 0.000 0.350 109 H C 1.224 176.562 175.328 0.016 0.000 1.080 109 H CA 0.055 56.098 56.048 -0.008 0.000 1.433 109 H CB 0.730 30.478 29.762 -0.024 0.000 1.432 109 H HN 0.156 nan 8.280 nan 0.000 0.592 110 D N 1.954 122.453 120.400 0.166 0.000 2.194 110 D HA 0.038 4.676 4.640 -0.002 0.000 0.204 110 D C 0.043 176.466 176.300 0.205 0.000 0.964 110 D CA 1.083 55.173 54.000 0.149 0.000 0.846 110 D CB 0.596 41.487 40.800 0.152 0.000 0.962 110 D HN 0.292 nan 8.370 nan 0.000 0.490 111 L N 0.418 121.757 121.223 0.193 0.000 2.505 111 L HA 0.381 4.719 4.340 -0.002 0.000 0.259 111 L C -1.163 175.764 176.870 0.094 0.000 0.952 111 L CA -0.685 54.256 54.840 0.168 0.000 0.840 111 L CB 3.151 45.336 42.059 0.211 0.000 1.358 111 L HN -0.173 nan 8.230 nan 0.000 0.409 112 L N 3.671 124.938 121.223 0.073 0.000 2.296 112 L HA 0.664 5.002 4.340 -0.002 0.000 0.286 112 L C -1.147 175.750 176.870 0.046 0.000 1.023 112 L CA -0.311 54.538 54.840 0.014 0.000 0.812 112 L CB 1.325 43.385 42.059 0.002 0.000 1.223 112 L HN 0.494 nan 8.230 nan 0.000 0.421 113 I N 5.619 126.181 120.570 -0.014 0.000 2.436 113 I HA 0.497 4.665 4.170 -0.002 0.000 0.289 113 I C -0.485 175.597 176.117 -0.058 0.000 1.010 113 I CA -0.525 60.743 61.300 -0.054 0.000 1.098 113 I CB 1.873 39.759 38.000 -0.189 0.000 1.266 113 I HN 0.616 nan 8.210 nan 0.000 0.434 117 H N 1.268 120.258 119.070 -0.132 0.000 2.629 117 H HA 0.413 4.967 4.556 -0.002 0.000 0.357 117 H C -0.147 175.104 175.328 -0.128 0.000 1.121 117 H CA 0.512 56.501 56.048 -0.099 0.000 1.406 117 H CB 1.457 31.175 29.762 -0.074 0.000 1.456 117 H HN 0.716 nan 8.280 nan 0.000 0.579 118 Q N 2.913 122.748 119.800 0.059 0.000 2.290 118 Q HA 0.115 4.453 4.340 -0.002 0.000 0.269 118 Q C -0.644 175.418 176.000 0.104 0.000 1.016 118 Q CA -0.853 54.964 55.803 0.023 0.000 0.754 118 Q CB 1.327 30.051 28.738 -0.023 0.000 1.247 118 Q HN 0.665 nan 8.270 nan 0.000 0.451 123 G N -0.088 108.679 108.800 -0.056 0.000 2.241 123 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.244 123 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.244 123 G C 0.383 175.256 174.900 -0.045 0.000 0.998 123 G CA 0.646 45.714 45.100 -0.054 0.000 0.621 123 G HN 0.796 nan 8.290 nan 0.000 0.519 124 S N 0.802 116.479 115.700 -0.038 0.000 2.601 124 S HA 0.735 5.204 4.470 -0.002 0.000 0.271 124 S C 0.333 174.859 174.600 -0.123 0.000 1.305 124 S CA -0.774 57.395 58.200 -0.051 0.000 1.022 124 S CB 1.909 65.094 63.200 -0.025 0.000 0.940 124 S HN 0.679 nan 8.310 nan 0.000 0.525 125 L N 1.630 122.728 121.223 -0.209 0.000 2.485 125 L HA 0.290 4.628 4.340 -0.002 0.000 0.275 125 L C 0.133 176.630 176.870 -0.622 0.000 1.207 125 L CA 0.551 55.121 54.840 -0.451 0.000 0.855 125 L CB -0.191 41.475 42.059 -0.654 0.000 1.114 125 L HN 0.640 nan 8.230 nan 0.000 0.485 126 I N 3.483 123.739 120.570 -0.524 0.000 2.315 126 I HA 0.240 4.408 4.170 -0.002 0.000 0.291 126 I C -0.755 175.065 176.117 -0.495 0.000 1.006 126 I CA -0.171 60.920 61.300 -0.350 0.000 1.265 126 I CB 0.437 38.377 38.000 -0.100 0.000 1.387 126 I HN 0.260 nan 8.210 nan 0.000 0.475 127 F N 3.806 123.727 119.950 -0.048 0.000 2.426 127 F HA 0.362 4.890 4.527 0.001 0.000 0.348 127 F C 0.911 176.691 175.800 -0.033 0.000 1.124 127 F CA -0.892 56.984 58.000 -0.206 0.000 1.008 127 F CB 1.685 40.266 39.000 -0.699 0.000 1.139 127 F HN 0.399 nan 8.300 nan 0.000 0.452 128 T N 0.391 115.037 114.554 0.154 0.000 2.788 128 T HA 0.259 4.607 4.350 -0.002 0.000 0.287 128 T C -1.936 172.913 174.700 0.249 0.000 1.007 128 T CA -1.694 60.514 62.100 0.179 0.000 1.005 128 T CB 1.227 70.169 68.868 0.123 0.000 1.012 128 T HN 0.256 nan 8.240 nan 0.000 0.530 129 P HA -0.082 nan 4.420 nan 0.000 0.216 129 P C 1.715 179.114 177.300 0.165 0.000 1.150 129 P CA 0.390 63.632 63.100 0.237 0.000 0.843 129 P CB -0.118 31.666 31.700 0.141 0.000 0.787 130 L N 0.288 121.587 121.223 0.126 0.000 2.012 130 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 130 L C 1.630 178.540 176.870 0.067 0.000 1.073 130 L CA 2.127 57.031 54.840 0.106 0.000 0.748 130 L CB -1.534 40.592 42.059 0.112 0.000 0.891 130 L HN -0.136 nan 8.230 nan 0.000 0.431 131 D N -0.860 119.559 120.400 0.033 0.000 2.116 131 D HA -0.257 4.381 4.640 -0.002 0.000 0.193 131 D C 2.003 178.193 176.300 -0.184 0.000 0.998 131 D CA 1.967 55.917 54.000 -0.082 0.000 0.836 131 D CB -0.522 40.225 40.800 -0.088 0.000 0.951 131 D HN 0.539 nan 8.370 nan 0.000 0.449 132 W N 1.380 122.653 121.300 -0.046 0.000 2.363 132 W HA -0.119 4.539 4.660 -0.004 0.000 0.296 132 W C 2.704 179.147 176.519 -0.126 0.000 1.212 132 W CA 0.236 57.514 57.345 -0.112 0.000 1.260 132 W CB -0.147 29.264 29.460 -0.081 0.000 1.131 132 W HN -0.031 nan 8.180 nan 0.000 0.530 133 Q N 0.306 120.145 119.800 0.065 0.000 2.084 133 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 133 Q C 2.223 178.200 176.000 -0.038 0.000 0.978 133 Q CA 1.449 57.179 55.803 -0.122 0.000 0.844 133 Q CB -0.962 27.530 28.738 -0.411 0.000 0.898 133 Q HN 0.449 nan 8.270 nan 0.000 0.426 134 L N 0.222 121.449 121.223 0.007 0.000 2.017 134 L HA -0.191 4.147 4.340 -0.002 0.000 0.208 134 L C 2.532 179.387 176.870 -0.024 0.000 1.073 134 L CA 0.847 55.699 54.840 0.019 0.000 0.745 134 L CB -0.617 41.451 42.059 0.015 0.000 0.894 134 L HN 0.172 nan 8.230 nan 0.000 0.432 135 L N -0.489 120.691 121.223 -0.070 0.000 2.043 135 L HA -0.239 4.100 4.340 -0.002 0.000 0.212 135 L C 2.872 179.720 176.870 -0.037 0.000 1.075 135 L CA 1.481 56.261 54.840 -0.099 0.000 0.752 135 L CB -0.504 41.438 42.059 -0.196 0.000 0.891 135 L HN 0.229 nan 8.230 nan 0.000 0.432 136 R N -0.178 120.341 120.500 0.032 0.000 2.119 136 R HA -0.072 4.267 4.340 -0.002 0.000 0.222 136 R C 1.847 178.210 176.300 0.105 0.000 1.088 136 R CA 0.974 57.111 56.100 0.062 0.000 0.984 136 R CB 0.007 30.351 30.300 0.074 0.000 0.884 136 R HN 0.393 nan 8.270 nan 0.000 0.447 137 K N -0.820 119.642 120.400 0.103 0.000 2.435 137 K HA 0.123 4.441 4.320 -0.002 0.000 0.199 137 K C 0.370 177.102 176.600 0.219 0.000 1.153 137 K CA -0.169 56.257 56.287 0.231 0.000 0.974 137 K CB 0.815 33.428 32.500 0.188 0.000 0.997 137 K HN -0.008 nan 8.250 nan 0.000 0.547 138 C N 3.883 123.225 119.300 0.070 0.000 2.648 138 C HA 0.161 4.619 4.460 -0.002 0.000 0.415 138 C C -1.373 173.579 174.990 -0.062 0.000 1.366 138 C CA -1.638 57.404 59.018 0.040 0.000 1.756 138 C CB 0.448 28.192 27.740 0.006 0.000 2.549 138 C HN 0.260 nan 8.230 nan 0.000 0.597 139 P HA 0.098 nan 4.420 nan 0.000 0.222 139 P C 0.270 177.536 177.300 -0.057 0.000 1.153 139 P CA 0.955 64.067 63.100 0.019 0.000 0.798 139 P CB 0.005 31.840 31.700 0.226 0.000 0.796 140 A N 0.449 123.262 122.820 -0.011 0.000 2.304 140 A HA 0.505 4.823 4.320 -0.002 0.000 0.271 140 A C -2.348 175.227 177.584 -0.016 0.000 1.091 140 A CA -1.716 50.327 52.037 0.009 0.000 0.812 140 A CB -0.887 18.144 19.000 0.052 0.000 1.056 140 A HN -0.032 nan 8.150 nan 0.000 0.489 141 P HA 0.208 nan 4.420 nan 0.000 0.265 141 P C -0.914 176.408 177.300 0.036 0.000 1.193 141 P CA 0.198 63.305 63.100 0.011 0.000 0.765 141 P CB 0.496 32.227 31.700 0.053 0.000 0.823 142 V N 4.839 124.759 119.914 0.011 0.000 2.384 142 V HA 0.347 4.466 4.120 -0.002 0.000 0.287 142 V C -0.259 175.904 176.094 0.114 0.000 1.020 142 V CA -0.438 61.889 62.300 0.045 0.000 0.850 142 V CB 1.156 32.968 31.823 -0.018 0.000 0.987 142 V HN 0.626 nan 8.190 nan 0.000 0.436 146 K N 2.350 122.788 120.400 0.064 0.000 2.326 146 K HA 0.328 4.647 4.320 -0.002 0.000 0.275 146 K C 0.353 176.939 176.600 -0.023 0.000 1.018 146 K CA -0.009 56.271 56.287 -0.011 0.000 0.962 146 K CB 0.813 33.303 32.500 -0.016 0.000 0.953 146 K HN 0.693 nan 8.250 nan 0.000 0.475 147 D N 2.762 123.128 120.400 -0.056 0.000 2.856 147 D HA 0.052 4.691 4.640 -0.002 0.000 0.242 147 D C -0.627 175.672 176.300 -0.002 0.000 1.226 147 D CA -0.023 53.951 54.000 -0.043 0.000 0.855 147 D CB 0.033 40.794 40.800 -0.065 0.000 1.065 147 D HN 0.283 nan 8.370 nan 0.000 0.462 148 K N 0.209 120.611 120.400 0.003 0.000 2.444 148 K HA 0.272 4.591 4.320 -0.002 0.000 0.252 148 K C -0.183 176.429 176.600 0.020 0.000 0.993 148 K CA -0.873 55.419 56.287 0.007 0.000 0.847 148 K CB 2.097 34.594 32.500 -0.005 0.000 1.340 148 K HN 0.176 nan 8.250 nan 0.000 0.446 149 E N 1.640 121.849 120.200 0.015 0.000 2.442 149 E HA -0.097 4.251 4.350 -0.002 0.000 0.262 149 E C -0.637 176.004 176.600 0.069 0.000 1.004 149 E CA -0.203 56.218 56.400 0.036 0.000 0.928 149 E CB 0.574 30.282 29.700 0.013 0.000 0.937 149 E HN 0.355 nan 8.360 nan 0.000 0.446 150 W N 7.473 128.718 121.300 -0.092 0.000 2.308 150 W HA 0.130 4.789 4.660 -0.001 0.000 0.324 150 W C -2.186 174.283 176.519 -0.083 0.000 1.387 150 W CA -2.024 55.269 57.345 -0.086 0.000 1.250 150 W CB 0.493 29.877 29.460 -0.126 0.000 1.257 150 W HN 0.471 nan 8.180 nan 0.000 0.554 151 P HA -0.047 nan 4.420 nan 0.000 0.268 151 P C -0.463 176.737 177.300 -0.166 0.000 1.204 151 P CA 0.445 63.374 63.100 -0.284 0.000 0.768 151 P CB 0.628 32.107 31.700 -0.369 0.000 0.842 152 E N 2.505 122.629 120.200 -0.126 0.000 2.415 152 E HA -0.089 4.260 4.350 -0.002 0.000 0.263 152 E C -0.298 176.184 176.600 -0.198 0.000 0.995 152 E CA -0.155 56.094 56.400 -0.252 0.000 0.915 152 E CB -0.094 29.354 29.700 -0.420 0.000 0.951 152 E HN 0.365 nan 8.360 nan 0.000 0.449 153 Y N -0.474 119.885 120.300 0.098 0.000 4.409 153 Y HA -0.230 4.319 4.550 -0.003 0.000 0.228 153 Y C 0.656 176.585 175.900 0.048 0.000 1.108 153 Y CA 0.710 58.859 58.100 0.081 0.000 1.955 153 Y CB -2.270 36.217 38.460 0.046 0.000 1.615 153 Y HN 0.613 nan 8.280 nan 0.000 0.665 154 G N 1.035 109.897 108.800 0.103 0.000 2.353 154 G HA2 0.362 4.320 3.960 -0.002 0.000 0.239 154 G HA3 0.362 4.320 3.960 -0.002 0.000 0.239 154 G C 0.612 175.545 174.900 0.055 0.000 1.295 154 G CA 0.234 45.274 45.100 -0.100 0.000 0.884 154 G HN 0.547 nan 8.290 nan 0.000 0.537 155 T N -0.687 113.848 114.554 -0.032 0.000 2.881 155 T HA 0.621 4.970 4.350 -0.002 0.000 0.278 155 T C 0.182 174.910 174.700 0.048 0.000 0.982 155 T CA -0.738 61.389 62.100 0.044 0.000 0.989 155 T CB 1.384 70.216 68.868 -0.061 0.000 1.058 155 T HN 0.309 nan 8.240 nan 0.000 0.529 156 I N 1.415 122.053 120.570 0.113 0.000 2.382 156 I HA 0.394 4.562 4.170 -0.002 0.000 0.285 156 I C -0.851 175.306 176.117 0.067 0.000 1.007 156 I CA -1.078 60.271 61.300 0.081 0.000 1.142 156 I CB 1.823 39.875 38.000 0.086 0.000 1.289 156 I HN 0.375 nan 8.210 nan 0.000 0.453 157 V N 7.305 127.225 119.914 0.010 0.000 2.370 157 V HA 0.326 4.444 4.120 -0.002 0.000 0.283 157 V C 0.086 176.180 176.094 -0.001 0.000 1.023 157 V CA -0.720 61.595 62.300 0.024 0.000 0.857 157 V CB 1.869 33.677 31.823 -0.025 0.000 0.985 157 V HN 0.370 nan 8.190 nan 0.000 0.443 158 V N 4.506 124.429 119.914 0.015 0.000 2.383 158 V HA 0.589 4.707 4.120 -0.002 0.000 0.275 158 V C 0.654 176.750 176.094 0.004 0.000 1.036 158 V CA -0.449 61.839 62.300 -0.019 0.000 0.889 158 V CB 1.406 33.198 31.823 -0.052 0.000 0.985 158 V HN 0.950 nan 8.190 nan 0.000 0.459 159 A N 4.752 127.569 122.820 -0.005 0.000 2.316 159 A HA 0.786 5.105 4.320 -0.002 0.000 0.311 159 A C 0.425 178.014 177.584 0.009 0.000 1.339 159 A CA -0.169 51.876 52.037 0.013 0.000 0.960 159 A CB 0.270 19.277 19.000 0.011 0.000 1.152 159 A HN 1.165 nan 8.150 nan 0.000 0.547 160 A N 3.053 125.881 122.820 0.013 0.000 2.303 160 A HA 0.579 4.897 4.320 -0.002 0.000 0.317 160 A C 0.175 177.753 177.584 -0.010 0.000 1.149 160 A CA -0.700 51.336 52.037 -0.002 0.000 0.822 160 A CB 0.351 19.342 19.000 -0.015 0.000 1.131 160 A HN 0.764 nan 8.150 nan 0.000 0.493 161 N N 2.314 121.006 118.700 -0.013 0.000 2.469 161 N HA 0.290 5.028 4.740 -0.002 0.000 0.239 161 N C -0.129 175.295 175.510 -0.142 0.000 1.053 161 N CA -0.191 52.825 53.050 -0.056 0.000 0.937 161 N CB 0.389 38.849 38.487 -0.045 0.000 1.163 161 N HN 0.580 nan 8.380 nan 0.000 0.509 162 L N 1.552 122.607 121.223 -0.281 0.000 2.693 162 L HA 0.199 4.537 4.340 -0.002 0.000 0.235 162 L C 1.426 178.043 176.870 -0.423 0.000 1.127 162 L CA -0.037 54.520 54.840 -0.471 0.000 0.914 162 L CB 0.222 41.783 42.059 -0.830 0.000 1.193 162 L HN 0.356 nan 8.230 nan 0.000 0.502 163 S N -0.848 114.757 115.700 -0.159 0.000 2.398 163 S HA 0.097 4.565 4.470 -0.002 0.000 0.220 163 S C 0.907 175.481 174.600 -0.043 0.000 1.046 163 S CA 0.007 58.247 58.200 0.066 0.000 0.953 163 S CB 0.052 63.386 63.200 0.223 0.000 0.856 163 S HN 0.383 nan 8.310 nan 0.000 0.506 164 N N 2.140 120.727 118.700 -0.190 0.000 2.454 164 N HA 0.039 4.777 4.740 -0.002 0.000 0.254 164 N C 0.403 175.829 175.510 -0.140 0.000 1.228 164 N CA 0.330 53.231 53.050 -0.248 0.000 0.900 164 N CB 0.612 38.716 38.487 -0.638 0.000 1.089 164 N HN 0.431 nan 8.380 nan 0.000 0.449 165 E N 0.663 120.841 120.200 -0.036 0.000 2.442 165 E HA -0.028 4.320 4.350 -0.002 0.000 0.195 165 E C -0.462 176.133 176.600 -0.007 0.000 1.030 165 E CA 0.241 56.638 56.400 -0.006 0.000 0.869 165 E CB 0.286 29.995 29.700 0.015 0.000 0.857 165 E HN 0.532 nan 8.360 nan 0.000 0.505 166 E N 0.543 120.735 120.200 -0.013 0.000 2.373 166 E HA -0.014 4.335 4.350 -0.002 0.000 0.267 166 E C 0.945 177.406 176.600 -0.233 0.000 1.032 166 E CA 0.067 56.364 56.400 -0.171 0.000 0.889 166 E CB 0.968 30.387 29.700 -0.467 0.000 0.984 166 E HN 0.027 nan 8.360 nan 0.000 0.425 167 S N 1.875 117.487 115.700 -0.147 0.000 2.447 167 S HA -0.228 4.240 4.470 -0.002 0.000 0.233 167 S C 1.848 176.413 174.600 -0.058 0.000 1.006 167 S CA 1.053 59.218 58.200 -0.059 0.000 0.957 167 S CB -0.630 62.575 63.200 0.008 0.000 0.773 167 S HN 0.677 nan 8.310 nan 0.000 0.507 168 Y N 0.999 121.265 120.300 -0.057 0.000 2.421 168 Y HA 0.059 4.607 4.550 -0.003 0.000 0.292 168 Y C 2.208 178.024 175.900 -0.140 0.000 1.136 168 Y CA 0.811 58.843 58.100 -0.113 0.000 1.255 168 Y CB -1.237 37.130 38.460 -0.156 0.000 0.991 168 Y HN 0.292 nan 8.280 nan 0.000 0.552 169 H N 0.280 119.262 119.070 -0.147 0.000 2.357 169 H HA -0.124 4.431 4.556 -0.003 0.000 0.301 169 H C 1.503 176.838 175.328 0.011 0.000 1.082 169 H CA 1.756 57.783 56.048 -0.035 0.000 1.342 169 H CB -0.309 29.372 29.762 -0.135 0.000 1.389 169 H HN 0.513 nan 8.280 nan 0.000 0.511 170 D N 0.691 121.150 120.400 0.099 0.000 2.117 170 D HA -0.090 4.548 4.640 -0.002 0.000 0.197 170 D C 2.335 178.689 176.300 0.089 0.000 0.987 170 D CA 1.337 55.384 54.000 0.078 0.000 0.829 170 D CB -0.089 40.742 40.800 0.052 0.000 0.961 170 D HN 0.255 nan 8.370 nan 0.000 0.460 171 A N 0.079 122.952 122.820 0.089 0.000 1.908 171 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 171 A C 2.175 179.815 177.584 0.094 0.000 1.181 171 A CA 1.544 53.637 52.037 0.093 0.000 0.627 171 A CB -0.987 18.068 19.000 0.092 0.000 0.818 171 A HN 0.401 nan 8.150 nan 0.000 0.445 172 L N 0.443 121.727 121.223 0.103 0.000 2.046 172 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 172 L C 1.861 178.769 176.870 0.064 0.000 1.077 172 L CA 2.187 57.080 54.840 0.088 0.000 0.747 172 L CB -0.906 41.222 42.059 0.115 0.000 0.896 172 L HN 0.338 nan 8.230 nan 0.000 0.432 173 N N -0.178 118.564 118.700 0.071 0.000 2.104 173 N HA -0.203 4.536 4.740 -0.002 0.000 0.190 173 N C 1.917 177.432 175.510 0.009 0.000 1.024 173 N CA 1.885 54.955 53.050 0.033 0.000 0.853 173 N CB -0.479 38.034 38.487 0.043 0.000 1.008 173 N HN 0.388 nan 8.380 nan 0.000 0.424 174 L N 1.001 122.276 121.223 0.087 0.000 2.046 174 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 174 L C 2.487 179.408 176.870 0.084 0.000 1.077 174 L CA 1.180 56.126 54.840 0.176 0.000 0.747 174 L CB -0.411 41.799 42.059 0.252 0.000 0.896 174 L HN 0.196 nan 8.230 nan 0.000 0.432 175 K N 0.756 121.195 120.400 0.065 0.000 2.063 175 K HA -0.185 4.134 4.320 -0.002 0.000 0.208 175 K C 2.152 178.743 176.600 -0.015 0.000 1.048 175 K CA 1.273 57.587 56.287 0.045 0.000 0.928 175 K CB -0.091 32.439 32.500 0.049 0.000 0.713 175 K HN 0.217 nan 8.250 nan 0.000 0.442 176 L N 0.685 121.877 121.223 -0.051 0.000 2.012 176 L HA -0.219 4.119 4.340 -0.002 0.000 0.210 176 L C 2.449 179.216 176.870 -0.171 0.000 1.073 176 L CA 1.432 56.217 54.840 -0.092 0.000 0.748 176 L CB -0.448 41.560 42.059 -0.084 0.000 0.891 176 L HN 0.246 nan 8.230 nan 0.000 0.431 177 I N -1.092 119.279 120.570 -0.331 0.000 2.406 177 I HA -0.178 3.990 4.170 -0.002 0.000 0.249 177 I C 2.700 178.519 176.117 -0.498 0.000 1.122 177 I CA 0.620 61.574 61.300 -0.576 0.000 1.431 177 I CB -0.373 36.929 38.000 -1.163 0.000 1.087 177 I HN 0.290 nan 8.210 nan 0.000 0.424 178 E N 1.756 121.760 120.200 -0.326 0.000 2.058 178 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 178 E C 2.276 178.916 176.600 0.068 0.000 0.997 178 E CA 1.560 58.007 56.400 0.077 0.000 0.801 178 E CB -0.190 29.644 29.700 0.223 0.000 0.746 178 E HN 0.497 nan 8.360 nan 0.000 0.450 179 L N 0.484 121.729 121.223 0.037 0.000 2.056 179 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 179 L C 2.428 179.298 176.870 -0.001 0.000 1.078 179 L CA 1.786 56.676 54.840 0.083 0.000 0.749 179 L CB -0.434 41.669 42.059 0.074 0.000 0.901 179 L HN 0.112 nan 8.230 nan 0.000 0.433 180 T N 0.134 114.650 114.554 -0.063 0.000 2.708 180 T HA -0.161 4.187 4.350 -0.002 0.000 0.266 180 T C 1.671 176.369 174.700 -0.003 0.000 1.037 180 T CA 1.657 63.709 62.100 -0.081 0.000 1.146 180 T CB -0.314 68.490 68.868 -0.105 0.000 0.865 180 T HN 0.350 nan 8.240 nan 0.000 0.435 181 N N 1.064 119.790 118.700 0.045 0.000 2.120 181 N HA -0.095 4.644 4.740 -0.002 0.000 0.188 181 N C 1.709 177.371 175.510 0.254 0.000 1.024 181 N CA 1.026 54.191 53.050 0.190 0.000 0.852 181 N CB -0.531 38.056 38.487 0.167 0.000 1.003 181 N HN 0.356 nan 8.380 nan 0.000 0.424 182 D N 0.391 120.886 120.400 0.159 0.000 2.077 182 D HA -0.099 4.540 4.640 -0.002 0.000 0.196 182 D C 1.981 178.364 176.300 0.139 0.000 0.986 182 D CA 0.539 54.646 54.000 0.178 0.000 0.829 182 D CB -0.317 40.628 40.800 0.241 0.000 0.983 182 D HN 0.077 nan 8.370 nan 0.000 0.453 183 L N 0.864 122.074 121.223 -0.022 0.000 2.046 183 L HA -0.144 4.194 4.340 -0.002 0.000 0.208 183 L C 2.514 179.337 176.870 -0.078 0.000 1.077 183 L CA 2.526 57.225 54.840 -0.234 0.000 0.747 183 L CB -1.129 40.614 42.059 -0.527 0.000 0.896 183 L HN 0.193 nan 8.230 nan 0.000 0.432 184 S N -2.049 113.629 115.700 -0.036 0.000 2.382 184 S HA -0.240 4.228 4.470 -0.002 0.000 0.228 184 S C 1.922 176.479 174.600 -0.072 0.000 1.027 184 S CA 1.359 59.525 58.200 -0.058 0.000 0.991 184 S CB -0.957 62.194 63.200 -0.082 0.000 0.823 184 S HN 0.653 nan 8.310 nan 0.000 0.469 185 H N 1.029 120.109 119.070 0.017 0.000 2.502 185 H HA 0.293 4.847 4.556 -0.002 0.000 0.283 185 H C 2.306 177.650 175.328 0.026 0.000 1.015 185 H CA 0.973 57.039 56.048 0.030 0.000 1.298 185 H CB 0.022 29.809 29.762 0.040 0.000 1.411 185 H HN 0.383 nan 8.280 nan 0.000 0.556 186 R N -0.378 120.193 120.500 0.119 0.000 2.193 186 R HA 0.063 4.401 4.340 -0.002 0.000 0.213 186 R C 1.329 177.643 176.300 0.025 0.000 1.055 186 R CA 0.973 57.119 56.100 0.077 0.000 0.995 186 R CB 0.259 30.614 30.300 0.090 0.000 0.893 186 R HN 0.353 nan 8.270 nan 0.000 0.459 187 I N -0.495 120.081 120.570 0.010 0.000 3.172 187 I HA -0.013 4.155 4.170 -0.002 0.000 0.278 187 I C 0.565 176.676 176.117 -0.009 0.000 1.174 187 I CA 0.419 61.716 61.300 -0.006 0.000 1.445 187 I CB 0.350 38.375 38.000 0.041 0.000 1.175 187 I HN 0.041 nan 8.210 nan 0.000 0.447 188 Q N 0.861 120.654 119.800 -0.011 0.000 2.306 188 Q HA 0.299 4.637 4.340 -0.002 0.000 0.265 188 Q C 0.212 176.204 176.000 -0.012 0.000 1.022 188 Q CA -0.536 55.263 55.803 -0.007 0.000 0.853 188 Q CB 2.641 31.371 28.738 -0.014 0.000 1.327 188 Q HN 0.067 nan 8.270 nan 0.000 0.449 189 K N 0.497 120.905 120.400 0.014 0.000 2.057 189 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 189 K C 0.103 176.720 176.600 0.029 0.000 1.050 189 K CA 1.182 57.486 56.287 0.029 0.000 0.935 189 K CB 0.266 32.790 32.500 0.039 0.000 0.715 189 K HN 0.458 nan 8.250 nan 0.000 0.439 190 D N 0.386 120.795 120.400 0.015 0.000 2.517 190 D HA 0.187 4.825 4.640 -0.002 0.000 0.263 190 D C -2.749 173.538 176.300 -0.022 0.000 1.233 190 D CA -1.975 52.029 54.000 0.008 0.000 0.849 190 D CB 0.816 41.646 40.800 0.050 0.000 1.261 190 D HN -0.149 nan 8.370 nan 0.000 0.516 191 P HA 0.183 nan 4.420 nan 0.000 0.268 191 P C -0.437 176.851 177.300 -0.021 0.000 1.205 191 P CA -0.182 62.847 63.100 -0.118 0.000 0.771 191 P CB 0.680 32.179 31.700 -0.335 0.000 0.858 192 D N 2.732 123.176 120.400 0.074 0.000 2.493 192 D HA 0.193 4.831 4.640 -0.002 0.000 0.235 192 D C -0.922 175.486 176.300 0.181 0.000 1.117 192 D CA -0.335 53.740 54.000 0.126 0.000 0.930 192 D CB 0.189 41.101 40.800 0.186 0.000 1.010 192 D HN -0.093 nan 8.370 nan 0.000 0.514 193 V N 4.145 124.118 119.914 0.098 0.000 2.407 193 V HA 0.315 4.433 4.120 -0.002 0.000 0.278 193 V C -0.056 176.076 176.094 0.064 0.000 1.037 193 V CA -0.458 61.907 62.300 0.109 0.000 0.900 193 V CB 1.214 33.073 31.823 0.060 0.000 0.983 193 V HN 0.475 nan 8.190 nan 0.000 0.459 194 H N 3.562 122.669 119.070 0.061 0.000 2.621 194 H HA 0.730 5.285 4.556 -0.001 0.000 0.360 194 H C -0.627 174.751 175.328 0.082 0.000 1.163 194 H CA -0.627 55.484 56.048 0.106 0.000 1.194 194 H CB 1.661 31.534 29.762 0.185 0.000 1.649 194 H HN 0.481 nan 8.280 nan 0.000 0.532 195 L N 2.509 123.851 121.223 0.198 0.000 2.329 195 L HA 0.487 4.825 4.340 -0.002 0.000 0.279 195 L C -1.203 175.791 176.870 0.207 0.000 1.014 195 L CA -0.998 53.921 54.840 0.131 0.000 0.814 195 L CB 1.681 43.771 42.059 0.052 0.000 1.257 195 L HN 0.253 nan 8.230 nan 0.000 0.424 196 L N 2.842 124.158 121.223 0.155 0.000 2.436 196 L HA 0.707 5.046 4.340 -0.002 0.000 0.268 196 L C -0.476 176.469 176.870 0.125 0.000 0.974 196 L CA 0.058 55.000 54.840 0.171 0.000 0.826 196 L CB 2.196 44.328 42.059 0.122 0.000 1.291 196 L HN 0.719 nan 8.230 nan 0.000 0.406 197 S N 3.316 119.117 115.700 0.169 0.000 2.632 197 S HA 1.036 5.505 4.470 -0.002 0.000 0.289 197 S C -0.857 173.895 174.600 0.254 0.000 1.115 197 S CA -0.210 58.113 58.200 0.206 0.000 0.889 197 S CB 1.928 65.269 63.200 0.236 0.000 1.116 197 S HN 1.344 nan 8.310 nan 0.000 0.486 198 A N 1.270 124.253 122.820 0.272 0.000 2.455 198 A HA 0.779 5.098 4.320 -0.002 0.000 0.300 198 A C -1.403 176.294 177.584 0.187 0.000 1.040 198 A CA -0.907 51.218 52.037 0.146 0.000 0.697 198 A CB 0.936 19.959 19.000 0.038 0.000 1.265 198 A HN 1.596 nan 8.150 nan 0.000 0.407 199 Y N 1.054 121.291 120.300 -0.104 0.000 2.442 199 Y HA 0.849 5.398 4.550 -0.002 0.000 0.344 199 Y C -3.057 172.799 175.900 -0.073 0.000 0.976 199 Y CA -2.944 55.066 58.100 -0.151 0.000 1.040 199 Y CB 1.869 40.022 38.460 -0.511 0.000 1.228 199 Y HN 0.448 nan 8.280 nan 0.000 0.451 200 P HA 0.304 nan 4.420 nan 0.000 0.281 200 P C -0.441 176.917 177.300 0.098 0.000 1.264 200 P CA -0.457 62.639 63.100 -0.008 0.000 0.824 200 P CB 2.421 34.180 31.700 0.098 0.000 1.092 201 V N -1.826 118.132 119.914 0.075 0.000 3.109 201 V HA 0.780 4.899 4.120 -0.002 0.000 0.317 201 V C 0.365 176.588 176.094 0.216 0.000 1.074 201 V CA -1.300 61.096 62.300 0.161 0.000 1.033 201 V CB 0.154 32.029 31.823 0.087 0.000 1.111 201 V HN 0.700 nan 8.190 nan 0.000 0.458 202 A N 2.241 125.230 122.820 0.282 0.000 2.498 202 A HA 0.476 4.795 4.320 -0.002 0.000 0.239 202 A C -0.881 176.757 177.584 0.091 0.000 1.068 202 A CA -0.468 51.680 52.037 0.185 0.000 0.766 202 A CB -0.454 18.656 19.000 0.184 0.000 1.003 202 A HN 0.926 nan 8.150 nan 0.000 0.497 203 P HA 0.172 nan 4.420 nan 0.000 0.257 203 P C -0.151 177.163 177.300 0.024 0.000 1.281 203 P CA 0.459 63.576 63.100 0.029 0.000 0.826 203 P CB -0.505 31.201 31.700 0.009 0.000 1.237 204 I N -4.780 115.811 120.570 0.035 0.000 3.042 204 I HA 0.468 4.636 4.170 -0.002 0.000 0.310 204 I C 0.282 176.421 176.117 0.036 0.000 1.117 204 I CA -1.111 60.210 61.300 0.035 0.000 1.003 204 I CB 1.831 39.858 38.000 0.046 0.000 1.228 204 I HN -0.419 nan 8.210 nan 0.000 0.443 205 N N 1.431 120.147 118.700 0.026 0.000 2.414 205 N HA 0.333 5.072 4.740 -0.002 0.000 0.177 205 N C -0.325 175.190 175.510 0.007 0.000 1.062 205 N CA 0.683 53.740 53.050 0.011 0.000 0.890 205 N CB 1.554 40.045 38.487 0.006 0.000 1.070 205 N HN 0.588 nan 8.380 nan 0.000 0.454 206 I N -0.493 120.099 120.570 0.037 0.000 2.882 206 I HA 0.444 4.612 4.170 -0.002 0.000 0.298 206 I C -1.820 174.355 176.117 0.097 0.000 1.462 206 I CA -0.913 60.420 61.300 0.055 0.000 1.000 206 I CB 1.946 39.964 38.000 0.031 0.000 1.340 206 I HN -0.089 nan 8.210 nan 0.000 0.462 207 A N 6.258 129.165 122.820 0.145 0.000 2.273 207 A HA 0.506 4.825 4.320 -0.002 0.000 0.315 207 A C 0.718 178.341 177.584 0.065 0.000 1.256 207 A CA -0.408 51.699 52.037 0.117 0.000 0.851 207 A CB 0.542 19.638 19.000 0.161 0.000 1.172 207 A HN 0.913 nan 8.150 nan 0.000 0.508 208 I N 1.094 121.684 120.570 0.033 0.000 2.493 208 I HA -0.101 4.068 4.170 -0.002 0.000 0.254 208 I C 1.328 177.454 176.117 0.014 0.000 1.160 208 I CA 1.228 62.540 61.300 0.021 0.000 1.445 208 I CB 0.219 38.225 38.000 0.010 0.000 1.086 208 I HN 0.691 nan 8.210 nan 0.000 0.433 209 E N 0.490 120.692 120.200 0.004 0.000 2.478 209 E HA 0.152 4.500 4.350 -0.002 0.000 0.194 209 E C 0.180 176.779 176.600 -0.001 0.000 1.045 209 E CA 0.362 56.758 56.400 -0.006 0.000 0.868 209 E CB 0.417 30.102 29.700 -0.025 0.000 0.885 209 E HN 0.459 nan 8.360 nan 0.000 0.505 210 L N 1.336 122.573 121.223 0.022 0.000 2.488 210 L HA 0.240 4.579 4.340 -0.002 0.000 0.250 210 L C -1.944 174.983 176.870 0.095 0.000 1.280 210 L CA -1.393 53.474 54.840 0.044 0.000 0.929 210 L CB 1.743 43.810 42.059 0.014 0.000 1.200 210 L HN -0.211 nan 8.230 nan 0.000 0.495 211 P HA -0.154 nan 4.420 nan 0.000 0.217 211 P C 0.612 177.954 177.300 0.070 0.000 1.148 211 P CA 1.270 64.404 63.100 0.057 0.000 0.828 211 P CB 0.299 32.021 31.700 0.035 0.000 0.783 212 D N -2.397 118.055 120.400 0.087 0.000 2.339 212 D HA 0.037 4.675 4.640 -0.002 0.000 0.217 212 D C 0.257 176.640 176.300 0.138 0.000 1.050 212 D CA 0.005 54.057 54.000 0.086 0.000 0.856 212 D CB -0.314 40.528 40.800 0.071 0.000 0.922 212 D HN 0.144 nan 8.370 nan 0.000 0.518 213 F N 1.947 121.897 119.950 0.001 0.000 2.412 213 F HA 0.250 4.775 4.527 -0.003 0.000 0.348 213 F C 0.008 175.813 175.800 0.008 0.000 1.102 213 F CA -0.871 57.131 58.000 0.003 0.000 1.196 213 F CB 0.897 39.894 39.000 -0.006 0.000 1.144 213 F HN -0.328 nan 8.300 nan 0.000 0.541 214 D N 8.025 127.995 120.400 -0.718 0.000 2.462 214 D HA 0.366 5.005 4.640 -0.002 0.000 0.245 214 D C -2.173 173.585 176.300 -0.904 0.000 1.122 214 D CA -2.503 51.132 54.000 -0.609 0.000 0.864 214 D CB 1.919 42.553 40.800 -0.277 0.000 1.098 214 D HN 0.180 nan 8.370 nan 0.000 0.541 215 P HA -0.086 nan 4.420 nan 0.000 0.219 215 P C 1.001 178.230 177.300 -0.119 0.000 1.146 215 P CA 0.713 63.561 63.100 -0.420 0.000 0.808 215 P CB 0.326 31.966 31.700 -0.100 0.000 0.779 216 N N -0.431 118.191 118.700 -0.130 0.000 2.223 216 N HA -0.081 4.657 4.740 -0.002 0.000 0.185 216 N C 1.678 177.161 175.510 -0.045 0.000 1.016 216 N CA 1.017 54.038 53.050 -0.049 0.000 0.863 216 N CB -0.528 37.927 38.487 -0.054 0.000 0.983 216 N HN 0.264 nan 8.380 nan 0.000 0.429 217 L N -0.128 121.040 121.223 -0.092 0.000 2.141 217 L HA -0.151 4.188 4.340 -0.002 0.000 0.209 217 L C 2.424 179.299 176.870 0.008 0.000 1.094 217 L CA 0.873 55.680 54.840 -0.054 0.000 0.763 217 L CB -0.591 41.425 42.059 -0.071 0.000 0.908 217 L HN 0.134 nan 8.230 nan 0.000 0.437 218 Y N 1.638 121.900 120.300 -0.063 0.000 2.145 218 Y HA -0.241 4.308 4.550 -0.003 0.000 0.286 218 Y C 2.474 178.379 175.900 0.008 0.000 1.145 218 Y CA 1.649 59.763 58.100 0.023 0.000 1.148 218 Y CB -0.265 38.263 38.460 0.114 0.000 0.981 218 Y HN 0.185 nan 8.280 nan 0.000 0.507 219 N N 0.951 119.617 118.700 -0.057 0.000 2.061 219 N HA -0.217 4.521 4.740 -0.002 0.000 0.193 219 N C 1.324 176.719 175.510 -0.192 0.000 1.030 219 N CA 1.689 54.666 53.050 -0.121 0.000 0.856 219 N CB -0.745 37.775 38.487 0.055 0.000 1.023 219 N HN 0.477 nan 8.380 nan 0.000 0.424 220 N N 1.007 119.632 118.700 -0.125 0.000 2.166 220 N HA -0.059 4.679 4.740 -0.002 0.000 0.186 220 N C 1.625 177.024 175.510 -0.185 0.000 1.019 220 N CA 1.145 54.118 53.050 -0.129 0.000 0.856 220 N CB -0.438 38.005 38.487 -0.073 0.000 0.993 220 N HN 0.276 nan 8.380 nan 0.000 0.426 221 A N 0.828 123.534 122.820 -0.190 0.000 1.898 221 A HA -0.032 4.287 4.320 -0.002 0.000 0.216 221 A C 2.193 179.622 177.584 -0.258 0.000 1.181 221 A CA 0.790 52.723 52.037 -0.173 0.000 0.620 221 A CB -0.658 18.282 19.000 -0.100 0.000 0.819 221 A HN 0.201 nan 8.150 nan 0.000 0.442 222 L N 0.078 121.043 121.223 -0.431 0.000 2.046 222 L HA -0.107 4.231 4.340 -0.002 0.000 0.208 222 L C 2.447 178.946 176.870 -0.619 0.000 1.077 222 L CA 2.374 56.929 54.840 -0.474 0.000 0.747 222 L CB -0.698 40.994 42.059 -0.610 0.000 0.896 222 L HN 0.498 nan 8.230 nan 0.000 0.432 223 R N -0.815 119.175 120.500 -0.850 0.000 2.091 223 R HA -0.139 4.200 4.340 -0.002 0.000 0.238 223 R C 2.173 178.259 176.300 -0.356 0.000 1.136 223 R CA 1.514 57.088 56.100 -0.876 0.000 0.959 223 R CB -0.809 29.131 30.300 -0.600 0.000 0.856 223 R HN 0.512 nan 8.270 nan 0.000 0.437 224 G N 0.263 108.919 108.800 -0.241 0.000 2.418 224 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.217 224 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.217 224 G C 1.300 176.153 174.900 -0.078 0.000 1.158 224 G CA 0.748 45.774 45.100 -0.123 0.000 0.771 224 G HN 0.488 nan 8.290 nan 0.000 0.545 225 Q N -0.519 119.234 119.800 -0.080 0.000 2.084 225 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 225 Q C 2.238 178.244 176.000 0.011 0.000 0.978 225 Q CA 1.281 57.068 55.803 -0.027 0.000 0.844 225 Q CB -0.301 28.428 28.738 -0.014 0.000 0.898 225 Q HN 0.720 nan 8.270 nan 0.000 0.426 226 H N -0.086 118.892 119.070 -0.153 0.000 2.353 226 H HA -0.116 4.438 4.556 -0.003 0.000 0.300 226 H C 2.275 177.565 175.328 -0.064 0.000 1.090 226 H CA 1.424 57.412 56.048 -0.100 0.000 1.327 226 H CB 0.097 29.786 29.762 -0.121 0.000 1.383 226 H HN 0.293 nan 8.280 nan 0.000 0.508 227 L N 0.367 121.619 121.223 0.048 0.000 2.017 227 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 227 L C 2.559 179.431 176.870 0.003 0.000 1.073 227 L CA 1.024 55.874 54.840 0.018 0.000 0.745 227 L CB -0.344 41.710 42.059 -0.009 0.000 0.894 227 L HN 0.230 nan 8.230 nan 0.000 0.432 228 I N -0.333 120.232 120.570 -0.008 0.000 2.179 228 I HA -0.202 3.966 4.170 -0.002 0.000 0.242 228 I C 1.818 177.928 176.117 -0.011 0.000 1.088 228 I CA 0.540 61.833 61.300 -0.012 0.000 1.357 228 I CB -0.348 37.642 38.000 -0.016 0.000 1.051 228 I HN 0.196 nan 8.210 nan 0.000 0.409 232 E N 1.459 121.667 120.200 0.013 0.000 2.085 232 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 232 E C 1.756 178.383 176.600 0.044 0.000 0.994 232 E CA 1.578 57.987 56.400 0.015 0.000 0.801 232 E CB 0.040 29.746 29.700 0.011 0.000 0.743 232 E HN 0.392 nan 8.360 nan 0.000 0.453 233 L N 0.565 121.838 121.223 0.083 0.000 2.017 233 L HA -0.196 4.142 4.340 -0.002 0.000 0.208 233 L C 2.889 179.890 176.870 0.220 0.000 1.073 233 L CA 1.783 56.737 54.840 0.190 0.000 0.745 233 L CB -0.576 41.575 42.059 0.153 0.000 0.894 233 L HN 0.210 nan 8.230 nan 0.000 0.432 234 R N 0.081 120.649 120.500 0.114 0.000 2.115 234 R HA -0.174 4.164 4.340 -0.002 0.000 0.230 234 R C 1.980 178.322 176.300 0.071 0.000 1.111 234 R CA 1.308 57.464 56.100 0.093 0.000 0.976 234 R CB -0.442 29.876 30.300 0.031 0.000 0.870 234 R HN 0.426 nan 8.270 nan 0.000 0.445 235 Q N 0.757 120.576 119.800 0.032 0.000 2.123 235 Q HA -0.076 4.262 4.340 -0.002 0.000 0.199 235 Q C 1.969 177.937 176.000 -0.053 0.000 0.966 235 Q CA 1.384 57.183 55.803 -0.008 0.000 0.845 235 Q CB -0.017 28.709 28.738 -0.019 0.000 0.907 235 Q HN 0.375 nan 8.270 nan 0.000 0.439 236 K N 0.136 120.478 120.400 -0.097 0.000 2.148 236 K HA -0.102 4.217 4.320 -0.002 0.000 0.204 236 K C 0.575 176.886 176.600 -0.482 0.000 1.050 236 K CA 1.005 57.096 56.287 -0.326 0.000 0.942 236 K CB 0.188 32.409 32.500 -0.465 0.000 0.724 236 K HN 0.076 nan 8.250 nan 0.000 0.446 237 F N 0.557 120.505 119.950 -0.004 0.000 2.668 237 F HA 0.256 4.782 4.527 -0.002 0.000 0.301 237 F C 0.126 175.925 175.800 -0.002 0.000 1.106 237 F CA -0.355 57.645 58.000 0.000 0.000 1.289 237 F CB 0.639 39.645 39.000 0.010 0.000 1.006 237 F HN -0.210 nan 8.300 nan 0.000 0.535 238 S N 1.405 117.160 115.700 0.092 0.000 3.550 238 S HA -0.225 4.244 4.470 -0.002 0.000 0.372 238 S C -0.033 174.607 174.600 0.067 0.000 0.966 238 S CA 0.259 58.492 58.200 0.055 0.000 1.229 238 S CB -1.871 61.348 63.200 0.031 0.000 0.917 238 S HN 0.310 nan 8.310 nan 0.000 0.496 239 I N 2.486 123.097 120.570 0.067 0.000 2.354 239 I HA 0.364 4.532 4.170 -0.002 0.000 0.292 239 I C -1.848 174.261 176.117 -0.014 0.000 0.989 239 I CA -2.424 58.891 61.300 0.025 0.000 1.188 239 I CB 1.321 39.338 38.000 0.028 0.000 1.342 239 I HN -0.022 nan 8.210 nan 0.000 0.457 240 P HA 0.011 nan 4.420 nan 0.000 0.269 240 P C 0.417 177.672 177.300 -0.075 0.000 1.209 240 P CA -0.072 62.998 63.100 -0.050 0.000 0.776 240 P CB 0.916 32.584 31.700 -0.054 0.000 0.876 241 E N 2.258 122.423 120.200 -0.059 0.000 2.171 241 E HA -0.243 4.106 4.350 -0.002 0.000 0.197 241 E C 1.497 178.030 176.600 -0.111 0.000 0.997 241 E CA 1.183 57.541 56.400 -0.071 0.000 0.810 241 E CB 0.058 29.731 29.700 -0.045 0.000 0.738 241 E HN 0.500 nan 8.360 nan 0.000 0.467 242 E N 0.788 120.934 120.200 -0.091 0.000 2.418 242 E HA -0.175 4.174 4.350 -0.002 0.000 0.197 242 E C 0.881 177.399 176.600 -0.137 0.000 1.026 242 E CA 0.826 57.177 56.400 -0.081 0.000 0.862 242 E CB -0.010 29.678 29.700 -0.020 0.000 0.799 242 E HN 0.216 nan 8.360 nan 0.000 0.518 243 K N 1.365 121.631 120.400 -0.224 0.000 2.437 243 K HA 0.096 4.414 4.320 -0.002 0.000 0.205 243 K C 0.124 176.505 176.600 -0.365 0.000 1.026 243 K CA 0.254 56.338 56.287 -0.338 0.000 1.153 243 K CB 0.806 32.958 32.500 -0.580 0.000 0.863 243 K HN 0.191 nan 8.250 nan 0.000 0.502 244 T N -1.484 112.767 114.554 -0.504 0.000 2.856 244 T HA 0.441 4.789 4.350 -0.002 0.000 0.283 244 T C -0.707 173.616 174.700 -0.629 0.000 1.008 244 T CA -0.831 61.038 62.100 -0.385 0.000 0.997 244 T CB 1.309 70.091 68.868 -0.143 0.000 0.992 244 T HN 0.112 nan 8.240 nan 0.000 0.454 245 H N 0.262 119.385 119.070 0.088 0.000 3.018 245 H HA 0.571 5.126 4.556 -0.001 0.000 0.334 245 H C -1.097 174.292 175.328 0.103 0.000 0.983 245 H CA -0.784 55.316 56.048 0.087 0.000 1.363 245 H CB 1.708 31.519 29.762 0.082 0.000 1.668 245 H HN 0.561 nan 8.280 nan 0.000 0.513 246 V N 4.538 124.572 119.914 0.200 0.000 2.357 246 V HA 0.354 4.472 4.120 -0.002 0.000 0.284 246 V C -0.372 175.852 176.094 0.216 0.000 1.018 246 V CA -0.709 61.729 62.300 0.231 0.000 0.841 246 V CB 1.080 33.027 31.823 0.207 0.000 0.991 246 V HN 0.579 nan 8.190 nan 0.000 0.437 247 K N 3.465 123.971 120.400 0.176 0.000 2.324 247 K HA 0.470 4.789 4.320 -0.002 0.000 0.253 247 K C -0.389 176.074 176.600 -0.229 0.000 0.932 247 K CA -0.607 55.696 56.287 0.027 0.000 0.799 247 K CB 2.892 35.398 32.500 0.009 0.000 1.154 247 K HN 0.776 nan 8.250 nan 0.000 0.425 248 E N 1.075 121.041 120.200 -0.389 0.000 2.259 248 E HA 0.495 4.843 4.350 -0.002 0.000 0.281 248 E C -0.236 176.103 176.600 -0.436 0.000 1.027 248 E CA -0.273 55.640 56.400 -0.813 0.000 0.838 248 E CB 0.774 30.134 29.700 -0.567 0.000 1.066 248 E HN 0.753 nan 8.360 nan 0.000 0.401 249 G N 2.653 111.198 108.800 -0.425 0.000 2.369 249 G HA2 -0.010 3.948 3.960 -0.002 0.000 0.307 249 G HA3 -0.010 3.948 3.960 -0.002 0.000 0.307 249 G C -1.204 173.616 174.900 -0.134 0.000 1.327 249 G CA -1.026 43.949 45.100 -0.208 0.000 0.963 249 G HN 0.539 nan 8.290 nan 0.000 0.590 250 L N 1.332 122.513 121.223 -0.070 0.000 2.477 250 L HA 0.201 4.539 4.340 -0.002 0.000 0.272 250 L C -1.115 175.734 176.870 -0.036 0.000 1.157 250 L CA -1.317 53.507 54.840 -0.027 0.000 0.889 250 L CB 1.195 43.243 42.059 -0.018 0.000 1.158 250 L HN 0.356 nan 8.230 nan 0.000 0.473 251 P HA -0.215 nan 4.420 nan 0.000 0.216 251 P C 1.223 178.509 177.300 -0.022 0.000 1.150 251 P CA 1.053 64.148 63.100 -0.009 0.000 0.837 251 P CB 0.083 31.788 31.700 0.009 0.000 0.786 252 E N 0.039 120.217 120.200 -0.037 0.000 2.338 252 E HA -0.191 4.158 4.350 -0.002 0.000 0.197 252 E C 1.501 178.057 176.600 -0.073 0.000 1.007 252 E CA 1.197 57.575 56.400 -0.037 0.000 0.849 252 E CB -0.585 29.087 29.700 -0.047 0.000 0.774 252 E HN 0.404 nan 8.360 nan 0.000 0.506 253 Q N 0.405 120.156 119.800 -0.081 0.000 2.287 253 Q HA 0.071 4.410 4.340 -0.002 0.000 0.201 253 Q C 2.499 178.462 176.000 -0.061 0.000 0.946 253 Q CA 0.769 56.518 55.803 -0.091 0.000 0.868 253 Q CB 0.276 28.959 28.738 -0.092 0.000 0.967 253 Q HN 0.090 nan 8.270 nan 0.000 0.516 254 V N 1.741 121.621 119.914 -0.056 0.000 2.295 254 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 254 V C 2.225 178.295 176.094 -0.039 0.000 1.049 254 V CA 1.381 63.650 62.300 -0.052 0.000 1.024 254 V CB -0.440 31.347 31.823 -0.060 0.000 0.648 254 V HN 0.351 nan 8.190 nan 0.000 0.447 255 I N 0.046 120.602 120.570 -0.023 0.000 2.179 255 I HA -0.114 4.055 4.170 -0.002 0.000 0.242 255 I C 0.132 176.235 176.117 -0.022 0.000 1.088 255 I CA 1.798 63.089 61.300 -0.015 0.000 1.357 255 I CB -2.775 35.226 38.000 0.003 0.000 1.051 255 I HN 0.340 nan 8.210 nan 0.000 0.409 256 P HA -0.186 nan 4.420 nan 0.000 0.216 256 P C 1.847 179.130 177.300 -0.028 0.000 1.150 256 P CA 1.405 64.504 63.100 -0.001 0.000 0.837 256 P CB -0.082 31.643 31.700 0.041 0.000 0.786 257 Q N -0.223 119.554 119.800 -0.037 0.000 2.046 257 Q HA -0.116 4.222 4.340 -0.002 0.000 0.200 257 Q C 1.818 177.775 176.000 -0.071 0.000 0.975 257 Q CA 1.578 57.350 55.803 -0.050 0.000 0.836 257 Q CB -0.451 28.257 28.738 -0.051 0.000 0.896 257 Q HN 0.015 nan 8.270 nan 0.000 0.428 258 V N 0.097 119.963 119.914 -0.080 0.000 2.548 258 V HA -0.275 3.843 4.120 -0.002 0.000 0.249 258 V C 2.434 178.441 176.094 -0.146 0.000 1.055 258 V CA 1.319 63.549 62.300 -0.117 0.000 1.065 258 V CB -0.497 31.256 31.823 -0.117 0.000 0.681 258 V HN 0.572 nan 8.190 nan 0.000 0.462 259 C N -0.143 119.088 119.300 -0.115 0.000 2.413 259 C HA -0.166 4.292 4.460 -0.002 0.000 0.276 259 C C 2.709 177.617 174.990 -0.137 0.000 1.248 259 C CA 0.999 59.940 59.018 -0.128 0.000 1.742 259 C CB -0.931 26.753 27.740 -0.093 0.000 2.017 259 C HN 0.599 nan 8.230 nan 0.000 0.481 260 E N 0.584 120.719 120.200 -0.109 0.000 2.051 260 E HA -0.214 4.135 4.350 -0.002 0.000 0.192 260 E C 2.037 178.569 176.600 -0.112 0.000 0.991 260 E CA 1.277 57.615 56.400 -0.104 0.000 0.799 260 E CB -0.334 29.320 29.700 -0.077 0.000 0.748 260 E HN 0.706 nan 8.360 nan 0.000 0.449 261 E N 0.522 120.653 120.200 -0.115 0.000 2.160 261 E HA -0.143 4.205 4.350 -0.002 0.000 0.195 261 E C 1.926 178.438 176.600 -0.146 0.000 0.991 261 E CA 0.682 57.012 56.400 -0.116 0.000 0.810 261 E CB -0.036 29.596 29.700 -0.113 0.000 0.742 261 E HN 0.232 nan 8.360 nan 0.000 0.466 262 L N 0.636 121.738 121.223 -0.201 0.000 2.591 262 L HA 0.070 4.409 4.340 -0.002 0.000 0.228 262 L C 0.376 177.113 176.870 -0.221 0.000 1.133 262 L CA -0.234 54.445 54.840 -0.268 0.000 0.880 262 L CB -0.354 41.457 42.059 -0.414 0.000 1.033 262 L HN 0.168 nan 8.230 nan 0.000 0.450 263 N N 0.999 119.597 118.700 -0.169 0.000 2.738 263 N HA -0.195 4.544 4.740 -0.002 0.000 0.249 263 N C 0.011 175.399 175.510 -0.203 0.000 1.047 263 N CA 0.659 53.615 53.050 -0.157 0.000 0.707 263 N CB -0.581 37.845 38.487 -0.102 0.000 0.937 263 N HN 0.383 nan 8.380 nan 0.000 0.545 264 A N -0.340 122.348 122.820 -0.220 0.000 2.488 264 A HA 0.551 4.870 4.320 -0.002 0.000 0.249 264 A C 1.612 178.965 177.584 -0.385 0.000 1.083 264 A CA 0.338 52.229 52.037 -0.244 0.000 0.768 264 A CB 0.236 19.123 19.000 -0.189 0.000 1.017 264 A HN 0.606 nan 8.150 nan 0.000 0.496 265 G N 1.258 109.713 108.800 -0.576 0.000 2.494 265 G HA2 0.322 4.280 3.960 -0.002 0.000 0.216 265 G HA3 0.322 4.280 3.960 -0.002 0.000 0.216 265 G C 0.413 174.894 174.900 -0.699 0.000 1.140 265 G CA 0.971 45.312 45.100 -1.266 0.000 0.801 265 G HN 0.790 nan 8.290 nan 0.000 0.536 266 I N -0.970 119.444 120.570 -0.261 0.000 2.842 266 I HA 0.529 4.697 4.170 -0.002 0.000 0.297 266 I C -1.790 174.274 176.117 -0.089 0.000 1.380 266 I CA -0.991 60.263 61.300 -0.077 0.000 1.018 266 I CB 2.531 40.561 38.000 0.050 0.000 1.311 266 I HN -0.140 nan 8.210 nan 0.000 0.439 267 V N 7.317 127.178 119.914 -0.087 0.000 2.555 267 V HA 0.631 4.749 4.120 -0.002 0.000 0.302 267 V C -1.080 174.952 176.094 -0.102 0.000 1.038 267 V CA -0.299 61.955 62.300 -0.077 0.000 0.887 267 V CB 2.027 33.820 31.823 -0.050 0.000 0.991 267 V HN 0.457 nan 8.190 nan 0.000 0.434 268 V N 7.567 127.423 119.914 -0.097 0.000 2.398 268 V HA 0.593 4.711 4.120 -0.002 0.000 0.286 268 V C -0.374 175.676 176.094 -0.074 0.000 1.026 268 V CA -0.551 61.680 62.300 -0.115 0.000 0.868 268 V CB 1.336 33.082 31.823 -0.129 0.000 0.982 268 V HN 0.740 nan 8.190 nan 0.000 0.443 269 L N 4.178 125.359 121.223 -0.069 0.000 2.422 269 L HA 0.922 5.261 4.340 -0.002 0.000 0.264 269 L C 0.237 177.086 176.870 -0.035 0.000 0.984 269 L CA 0.025 54.842 54.840 -0.039 0.000 0.819 269 L CB 2.176 44.216 42.059 -0.032 0.000 1.330 269 L HN 0.683 nan 8.230 nan 0.000 0.410 270 G N 4.365 113.161 108.800 -0.006 0.000 2.338 270 G HA2 0.546 4.504 3.960 -0.002 0.000 0.298 270 G HA3 0.546 4.504 3.960 -0.002 0.000 0.298 270 G C -1.139 173.772 174.900 0.018 0.000 1.140 270 G CA -0.345 44.759 45.100 0.008 0.000 0.860 270 G HN 0.817 nan 8.290 nan 0.000 0.470 271 I N 2.005 122.569 120.570 -0.011 0.000 2.608 271 I HA 0.614 4.783 4.170 -0.002 0.000 0.295 271 I C -0.873 175.247 176.117 0.006 0.000 1.049 271 I CA -1.232 60.067 61.300 -0.002 0.000 1.063 271 I CB 1.831 39.807 38.000 -0.040 0.000 1.248 271 I HN 0.274 nan 8.210 nan 0.000 0.424 272 L N 5.766 127.030 121.223 0.068 0.000 2.358 272 L HA 0.576 4.915 4.340 -0.002 0.000 0.268 272 L C 1.197 178.191 176.870 0.206 0.000 1.032 272 L CA -0.372 54.536 54.840 0.113 0.000 0.805 272 L CB 1.518 43.634 42.059 0.095 0.000 1.253 272 L HN 0.795 nan 8.230 nan 0.000 0.452 273 G N 0.132 109.145 108.800 0.354 0.000 2.559 273 G HA2 0.014 3.972 3.960 -0.002 0.000 0.209 273 G HA3 0.014 3.972 3.960 -0.002 0.000 0.209 273 G C 0.649 175.600 174.900 0.084 0.000 1.151 273 G CA -0.313 45.003 45.100 0.360 0.000 0.824 273 G HN 0.661 nan 8.290 nan 0.000 0.543 274 R N -0.217 120.288 120.500 0.009 0.000 2.811 274 R HA 0.307 4.646 4.340 -0.002 0.000 0.265 274 R C 0.179 176.486 176.300 0.011 0.000 1.026 274 R CA 1.063 57.139 56.100 -0.040 0.000 1.142 274 R CB 0.261 30.488 30.300 -0.122 0.000 1.027 274 R HN -0.027 nan 8.270 nan 0.000 0.465 275 T N 0.439 115.002 114.554 0.014 0.000 3.087 275 T HA 0.247 4.596 4.350 -0.002 0.000 0.283 275 T C 0.332 175.064 174.700 0.054 0.000 0.956 275 T CA 0.130 62.255 62.100 0.041 0.000 0.894 275 T CB 0.038 68.923 68.868 0.030 0.000 1.160 275 T HN 0.794 nan 8.240 nan 0.000 0.532 276 G N 1.167 109.996 108.800 0.048 0.000 2.507 276 G HA2 0.572 4.531 3.960 -0.002 0.000 0.271 276 G HA3 0.572 4.531 3.960 -0.002 0.000 0.271 276 G C 0.301 175.259 174.900 0.097 0.000 1.189 276 G CA -0.308 44.828 45.100 0.060 0.000 0.859 276 G HN 0.504 nan 8.290 nan 0.000 0.542 277 L N -0.578 120.699 121.223 0.091 0.000 6.032 277 L HA -0.378 3.960 4.340 -0.002 0.000 0.053 277 L C 2.733 179.689 176.870 0.144 0.000 2.286 277 L CA 1.891 56.796 54.840 0.107 0.000 1.682 277 L CB -1.500 40.629 42.059 0.116 0.000 2.737 277 L HN 0.805 nan 8.230 nan 0.000 0.986 278 S N 0.002 115.812 115.700 0.184 0.000 2.507 278 S HA 0.055 4.523 4.470 -0.002 0.000 0.235 278 S C 1.577 176.338 174.600 0.269 0.000 0.988 278 S CA 1.010 59.343 58.200 0.221 0.000 0.944 278 S CB -0.138 63.195 63.200 0.221 0.000 0.762 278 S HN 0.686 nan 8.310 nan 0.000 0.526 279 A N 1.510 124.486 122.820 0.260 0.000 2.015 279 A HA 0.407 4.725 4.320 -0.002 0.000 0.219 279 A C 2.459 180.147 177.584 0.173 0.000 1.163 279 A CA 1.304 53.482 52.037 0.236 0.000 0.646 279 A CB -1.242 17.863 19.000 0.174 0.000 0.806 279 A HN 0.817 nan 8.150 nan 0.000 0.448 280 A N -0.923 121.996 122.820 0.164 0.000 1.855 280 A HA -0.024 4.294 4.320 -0.002 0.000 0.215 280 A C 2.013 179.700 177.584 0.172 0.000 1.191 280 A CA 1.567 53.688 52.037 0.139 0.000 0.613 280 A CB -0.737 18.338 19.000 0.126 0.000 0.829 280 A HN 0.653 nan 8.150 nan 0.000 0.442 281 F N 0.022 120.008 119.950 0.060 0.000 2.234 281 F HA -0.059 4.467 4.527 -0.002 0.000 0.299 281 F C 1.762 177.598 175.800 0.061 0.000 1.087 281 F CA 1.228 59.259 58.000 0.051 0.000 1.340 281 F CB -0.171 38.858 39.000 0.048 0.000 1.031 281 F HN 0.199 nan 8.300 nan 0.000 0.500 282 L N 0.486 121.759 121.223 0.084 0.000 2.056 282 L HA 0.069 4.408 4.340 -0.002 0.000 0.207 282 L C 2.432 179.279 176.870 -0.038 0.000 1.078 282 L CA 2.254 57.097 54.840 0.004 0.000 0.749 282 L CB -1.579 40.572 42.059 0.155 0.000 0.901 282 L HN 0.161 nan 8.230 nan 0.000 0.433 283 G N -0.741 108.068 108.800 0.014 0.000 2.418 283 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.217 283 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.217 283 G C 1.516 176.384 174.900 -0.053 0.000 1.158 283 G CA 0.812 45.915 45.100 0.005 0.000 0.771 283 G HN 0.493 nan 8.290 nan 0.000 0.545 284 N N 0.646 119.291 118.700 -0.092 0.000 2.069 284 N HA -0.109 4.630 4.740 -0.002 0.000 0.191 284 N C 2.255 177.649 175.510 -0.192 0.000 1.031 284 N CA 2.036 55.007 53.050 -0.132 0.000 0.852 284 N CB -0.754 37.667 38.487 -0.111 0.000 1.018 284 N HN 0.201 nan 8.380 nan 0.000 0.423 285 T N 0.244 114.594 114.554 -0.341 0.000 2.720 285 T HA -0.072 4.277 4.350 -0.002 0.000 0.268 285 T C 1.843 176.472 174.700 -0.118 0.000 1.037 285 T CA 1.583 63.502 62.100 -0.302 0.000 1.144 285 T CB -0.653 67.961 68.868 -0.423 0.000 0.864 285 T HN 0.445 nan 8.240 nan 0.000 0.444 286 A N 1.523 124.297 122.820 -0.078 0.000 1.902 286 A HA -0.144 4.174 4.320 -0.002 0.000 0.217 286 A C 2.210 179.824 177.584 0.049 0.000 1.181 286 A CA 1.650 53.685 52.037 -0.003 0.000 0.623 286 A CB -0.526 18.482 19.000 0.013 0.000 0.818 286 A HN 0.578 nan 8.150 nan 0.000 0.443 287 E N -0.413 119.803 120.200 0.028 0.000 2.077 287 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 287 E C 2.290 178.961 176.600 0.118 0.000 0.989 287 E CA 1.372 57.808 56.400 0.061 0.000 0.800 287 E CB -0.207 29.402 29.700 -0.151 0.000 0.746 287 E HN 0.740 nan 8.360 nan 0.000 0.452 288 Q N 0.565 120.405 119.800 0.067 0.000 2.119 288 Q HA -0.115 4.223 4.340 -0.002 0.000 0.201 288 Q C 2.366 178.536 176.000 0.283 0.000 0.972 288 Q CA 0.732 56.637 55.803 0.170 0.000 0.847 288 Q CB -0.073 28.710 28.738 0.076 0.000 0.903 288 Q HN 0.309 nan 8.270 nan 0.000 0.433 289 L N 0.580 121.896 121.223 0.155 0.000 1.994 289 L HA -0.209 4.129 4.340 -0.002 0.000 0.208 289 L C 2.170 179.162 176.870 0.203 0.000 1.071 289 L CA 1.269 56.195 54.840 0.144 0.000 0.745 289 L CB -0.151 41.947 42.059 0.065 0.000 0.892 289 L HN 0.224 nan 8.230 nan 0.000 0.431 290 I N 0.104 120.788 120.570 0.191 0.000 2.208 290 I HA -0.335 3.833 4.170 -0.002 0.000 0.245 290 I C 1.959 178.275 176.117 0.332 0.000 1.097 290 I CA 1.594 62.998 61.300 0.174 0.000 1.363 290 I CB -0.438 37.591 38.000 0.047 0.000 1.051 290 I HN 0.362 nan 8.210 nan 0.000 0.413 291 D N -0.175 120.481 120.400 0.426 0.000 2.350 291 D HA -0.164 4.474 4.640 -0.002 0.000 0.216 291 D C 1.375 177.669 176.300 -0.011 0.000 0.968 291 D CA 1.274 55.502 54.000 0.380 0.000 0.894 291 D CB -0.006 40.959 40.800 0.275 0.000 0.909 291 D HN 0.469 nan 8.370 nan 0.000 0.520 292 H N -1.652 117.540 119.070 0.204 0.000 2.784 292 H HA 0.302 4.856 4.556 -0.004 0.000 0.273 292 H C -0.106 175.271 175.328 0.082 0.000 1.112 292 H CA -0.678 55.439 56.048 0.115 0.000 1.162 292 H CB 0.576 30.382 29.762 0.073 0.000 1.586 292 H HN 0.021 nan 8.280 nan 0.000 0.548 293 I N 1.485 122.167 120.570 0.187 0.000 2.754 293 I HA -0.037 4.132 4.170 -0.002 0.000 0.285 293 I C 0.582 176.730 176.117 0.051 0.000 1.166 293 I CA 0.522 61.891 61.300 0.114 0.000 1.417 293 I CB 0.641 38.719 38.000 0.131 0.000 1.382 293 I HN 0.123 nan 8.210 nan 0.000 0.588 294 K N 5.559 125.964 120.400 0.009 0.000 2.469 294 K HA 0.245 4.563 4.320 -0.002 0.000 0.204 294 K C -0.560 176.007 176.600 -0.056 0.000 1.047 294 K CA -0.121 56.148 56.287 -0.030 0.000 1.072 294 K CB 0.186 32.666 32.500 -0.033 0.000 0.863 294 K HN 0.761 nan 8.250 nan 0.000 0.530 295 C N -1.653 117.619 119.300 -0.047 0.000 3.259 295 C HA 0.505 4.964 4.460 -0.002 0.000 0.328 295 C C -0.417 174.571 174.990 -0.005 0.000 1.425 295 C CA -1.341 57.633 59.018 -0.073 0.000 1.465 295 C CB 0.860 28.516 27.740 -0.139 0.000 1.890 295 C HN 0.115 nan 8.230 nan 0.000 0.450 296 D N 0.622 121.041 120.400 0.031 0.000 2.443 296 D HA 0.389 5.027 4.640 -0.002 0.000 0.234 296 D C -0.480 175.863 176.300 0.071 0.000 1.172 296 D CA 0.564 54.656 54.000 0.154 0.000 0.878 296 D CB 0.356 41.378 40.800 0.370 0.000 1.204 296 D HN 0.679 nan 8.370 nan 0.000 0.453 297 L N 2.134 123.413 121.223 0.093 0.000 2.385 297 L HA 0.507 4.846 4.340 -0.002 0.000 0.273 297 L C -1.801 175.011 176.870 -0.098 0.000 0.990 297 L CA -0.861 53.978 54.840 -0.002 0.000 0.821 297 L CB 1.681 43.765 42.059 0.042 0.000 1.279 297 L HN 0.237 nan 8.230 nan 0.000 0.412 298 L N 5.408 126.505 121.223 -0.210 0.000 2.318 298 L HA 0.849 5.188 4.340 -0.002 0.000 0.277 298 L C -0.508 176.273 176.870 -0.148 0.000 1.008 298 L CA -0.202 54.487 54.840 -0.252 0.000 0.846 298 L CB 1.060 42.851 42.059 -0.447 0.000 1.220 298 L HN 0.802 nan 8.230 nan 0.000 0.423 299 A N 6.583 129.340 122.820 -0.105 0.000 2.274 299 A HA 0.785 5.104 4.320 -0.002 0.000 0.309 299 A C -0.583 176.943 177.584 -0.097 0.000 1.226 299 A CA -0.375 51.603 52.037 -0.099 0.000 0.853 299 A CB 0.239 19.172 19.000 -0.110 0.000 1.146 299 A HN 0.684 nan 8.150 nan 0.000 0.518 300 I N 2.818 123.333 120.570 -0.092 0.000 2.509 300 I HA 0.337 4.505 4.170 -0.002 0.000 0.293 300 I C -0.274 175.776 176.117 -0.112 0.000 1.020 300 I CA -0.947 60.300 61.300 -0.088 0.000 1.088 300 I CB 2.175 40.141 38.000 -0.056 0.000 1.267 300 I HN 0.524 nan 8.210 nan 0.000 0.430 301 K N 5.118 125.417 120.400 -0.169 0.000 2.095 301 K HA 0.541 4.860 4.320 -0.002 0.000 0.252 301 K C -2.556 174.006 176.600 -0.063 0.000 0.977 301 K CA -1.947 54.209 56.287 -0.220 0.000 0.900 301 K CB 0.744 32.893 32.500 -0.586 0.000 1.060 301 K HN 0.149 nan 8.250 nan 0.000 0.449 302 P HA 0.053 nan 4.420 nan 0.000 0.272 302 P C -0.707 176.644 177.300 0.084 0.000 1.223 302 P CA -0.182 62.952 63.100 0.057 0.000 0.784 302 P CB 0.351 32.086 31.700 0.058 0.000 0.923 303 D N 0.973 121.413 120.400 0.067 0.000 2.458 303 D HA 0.254 4.892 4.640 -0.002 0.000 0.243 303 D C 1.537 177.879 176.300 0.070 0.000 1.146 303 D CA 1.516 55.557 54.000 0.067 0.000 0.877 303 D CB -0.127 40.704 40.800 0.051 0.000 1.176 303 D HN 0.683 nan 8.370 nan 0.000 0.461 304 G N 2.144 110.990 108.800 0.077 0.000 2.132 304 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.234 304 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.234 304 G C 0.262 175.196 174.900 0.056 0.000 0.989 304 G CA -0.221 44.906 45.100 0.045 0.000 0.676 304 G HN 0.482 nan 8.290 nan 0.000 0.522 305 F N 2.330 122.262 119.950 -0.030 0.000 2.578 305 F HA 0.508 5.034 4.527 -0.002 0.000 0.381 305 F C 0.901 176.688 175.800 -0.021 0.000 1.069 305 F CA 0.714 58.696 58.000 -0.032 0.000 1.231 305 F CB 1.058 40.047 39.000 -0.018 0.000 1.086 305 F HN 0.096 nan 8.300 nan 0.000 0.564 306 T N 7.795 121.929 114.554 -0.700 0.000 2.738 306 T HA 0.213 4.561 4.350 -0.002 0.000 0.298 306 T C -0.385 173.826 174.700 -0.815 0.000 0.962 306 T CA -0.597 61.179 62.100 -0.541 0.000 0.972 306 T CB -0.546 68.132 68.868 -0.318 0.000 0.928 306 T HN 0.827 nan 8.240 nan 0.000 0.474 307 C N 8.318 127.359 119.300 -0.433 0.000 2.629 307 C HA 0.381 4.839 4.460 -0.002 0.000 0.410 307 C C -0.563 174.360 174.990 -0.112 0.000 1.339 307 C CA -1.600 57.309 59.018 -0.181 0.000 1.810 307 C CB 0.147 27.953 27.740 0.109 0.000 2.549 307 C HN 0.796 nan 8.230 nan 0.000 0.589 308 P HA -0.067 nan 4.420 nan 0.000 0.218 308 P C 0.346 177.665 177.300 0.031 0.000 1.146 308 P CA 1.318 64.413 63.100 -0.008 0.000 0.813 308 P CB 0.041 31.771 31.700 0.050 0.000 0.778 309 I N 0.000 120.606 120.570 0.061 0.000 2.984 309 I HA 0.000 4.168 4.170 -0.002 0.000 0.288 309 I CA 0.000 61.334 61.300 0.056 0.000 1.566 309 I CB 0.000 38.044 38.000 0.074 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494