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 1og0_1_B DATA FIRST_RESID 19 DATA SEQUENCE AEEDVRILGY DPLASPALLQ VQIPATPTSL ETAKRGRREA IDIITGKDDR DATA SEQUENCE VLVIVGPCSI HDLEAAQEYA LRLKKLSDEL KGDLSIIMRA YLEKPXXXVG DATA SEQUENCE WKGLINDPDV NNTFNINKGL QSARQLFVNL TNIGLPIGSE MLDTISPQYL DATA SEQUENCE ADLVSFGAIG ARTTESQLHR ELASGLSFPV GFKNGTDGTL NVAVDACQAA DATA SEQUENCE AHSHHFMSVT KHGVAAITTT KGNEHCFVIL RGGKXGTNYD AKSVAEAKAQ DATA SEQUENCE LPAGSNGLMI DYSHGNSNKD FRNQPKVNDV VCEQIANGEN AITGVMIESN DATA SEQUENCE INEGNQGIPA EGKAXLKYGV SITDACIGWE TTEDVLRKLA AAVRQRREVN DATA SEQUENCE KK 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.588 177.584 0.007 0.000 1.274 19 A CA 0.000 52.040 52.037 0.005 0.000 0.836 19 A CB 0.000 19.003 19.000 0.005 0.000 0.831 20 E N 1.786 121.990 120.200 0.007 0.000 2.129 20 E HA 0.371 4.722 4.350 0.000 0.000 0.283 20 E C -0.301 176.306 176.600 0.012 0.000 1.080 20 E CA 0.310 56.715 56.400 0.008 0.000 0.867 20 E CB 0.561 30.265 29.700 0.006 0.000 1.056 20 E HN 0.637 nan 8.360 nan 0.000 0.404 21 E N 2.862 123.072 120.200 0.016 0.000 2.408 21 E HA 0.114 4.464 4.350 0.000 0.000 0.275 21 E C -0.886 175.733 176.600 0.031 0.000 0.935 21 E CA -0.762 55.653 56.400 0.024 0.000 0.775 21 E CB 1.471 31.188 29.700 0.030 0.000 1.277 21 E HN 0.405 nan 8.360 nan 0.000 0.455 22 D N 0.060 120.483 120.400 0.038 0.000 2.955 22 D HA -0.194 4.447 4.640 0.000 0.000 0.226 22 D C 1.169 177.474 176.300 0.010 0.000 1.178 22 D CA 1.196 55.219 54.000 0.038 0.000 0.808 22 D CB -1.601 39.254 40.800 0.091 0.000 1.099 22 D HN 0.330 nan 8.370 nan 0.000 0.421 23 V N -2.474 117.442 119.914 0.003 0.000 2.720 23 V HA -0.141 3.979 4.120 0.000 0.000 0.256 23 V C 1.672 177.754 176.094 -0.020 0.000 1.082 23 V CA 1.511 63.808 62.300 -0.006 0.000 1.101 23 V CB -0.153 31.668 31.823 -0.004 0.000 0.693 23 V HN 0.281 nan 8.190 nan 0.000 0.479 24 R N -0.006 120.478 120.500 -0.027 0.000 2.468 24 R HA 0.430 4.770 4.340 0.000 0.000 0.280 24 R C -0.363 175.894 176.300 -0.072 0.000 0.963 24 R CA -0.274 55.800 56.100 -0.043 0.000 1.083 24 R CB 0.590 30.868 30.300 -0.036 0.000 1.200 24 R HN 0.376 nan 8.270 nan 0.000 0.541 25 I N 2.174 122.696 120.570 -0.080 0.000 2.330 25 I HA 0.090 4.261 4.170 0.000 0.000 0.286 25 I C 1.354 177.386 176.117 -0.141 0.000 1.025 25 I CA -0.253 60.956 61.300 -0.152 0.000 1.197 25 I CB 1.309 39.200 38.000 -0.181 0.000 1.358 25 I HN 0.081 nan 8.210 nan 0.000 0.467 26 L N 5.261 126.392 121.223 -0.153 0.000 2.275 26 L HA 0.094 4.434 4.340 0.000 0.000 0.215 26 L C 1.044 177.846 176.870 -0.113 0.000 1.119 26 L CA 0.444 55.214 54.840 -0.118 0.000 0.790 26 L CB -0.337 41.649 42.059 -0.123 0.000 0.919 26 L HN 0.832 nan 8.230 nan 0.000 0.443 27 G N -2.089 106.595 108.800 -0.192 0.000 2.337 27 G HA2 0.171 4.131 3.960 0.000 0.000 0.310 27 G HA3 0.171 4.131 3.960 0.000 0.000 0.310 27 G C -1.734 173.028 174.900 -0.230 0.000 1.534 27 G CA -0.930 44.096 45.100 -0.124 0.000 0.982 27 G HN -0.180 nan 8.290 nan 0.000 0.672 28 Y N 0.194 120.483 120.300 -0.019 0.000 2.453 28 Y HA 0.707 5.257 4.550 0.000 0.000 0.326 28 Y C 0.279 176.172 175.900 -0.011 0.000 1.186 28 Y CA -0.580 57.511 58.100 -0.014 0.000 1.200 28 Y CB 1.867 40.323 38.460 -0.007 0.000 1.247 28 Y HN 0.391 nan 8.280 nan 0.000 0.482 29 D N 1.482 121.972 120.400 0.150 0.000 2.738 29 D HA 0.287 4.927 4.640 0.000 0.000 0.237 29 D C -2.549 173.800 176.300 0.081 0.000 1.123 29 D CA -1.306 52.745 54.000 0.084 0.000 0.856 29 D CB 1.800 42.625 40.800 0.042 0.000 1.552 29 D HN 0.325 nan 8.370 nan 0.000 0.480 30 P HA 0.167 nan 4.420 nan 0.000 0.266 30 P C -0.859 176.471 177.300 0.050 0.000 1.195 30 P CA -0.437 62.694 63.100 0.051 0.000 0.768 30 P CB 0.889 32.612 31.700 0.038 0.000 0.838 31 L N 2.647 123.907 121.223 0.061 0.000 2.376 31 L HA 0.606 4.946 4.340 0.000 0.000 0.275 31 L C -0.262 176.666 176.870 0.098 0.000 0.987 31 L CA -0.869 54.011 54.840 0.068 0.000 0.828 31 L CB 1.544 43.652 42.059 0.082 0.000 1.249 31 L HN 0.582 nan 8.230 nan 0.000 0.409 32 A N 3.406 126.284 122.820 0.097 0.000 2.540 32 A HA 0.444 4.765 4.320 0.000 0.000 0.239 32 A C 0.607 178.324 177.584 0.221 0.000 1.061 32 A CA 0.539 52.652 52.037 0.127 0.000 0.758 32 A CB -0.308 18.758 19.000 0.111 0.000 0.991 32 A HN 0.995 nan 8.150 nan 0.000 0.502 33 S N 2.728 118.511 115.700 0.137 0.000 2.600 33 S HA 0.340 4.810 4.470 0.000 0.000 0.265 33 S C -1.876 172.684 174.600 -0.067 0.000 1.325 33 S CA -0.638 57.598 58.200 0.060 0.000 1.002 33 S CB 0.470 63.681 63.200 0.018 0.000 0.921 33 S HN 0.445 nan 8.310 nan 0.000 0.554 34 P HA -0.047 nan 4.420 nan 0.000 0.214 34 P C 1.736 178.869 177.300 -0.278 0.000 1.163 34 P CA 2.040 64.737 63.100 -0.672 0.000 0.883 34 P CB -0.326 30.919 31.700 -0.758 0.000 0.788 35 A N -0.650 122.003 122.820 -0.278 0.000 1.917 35 A HA -0.231 4.089 4.320 0.000 0.000 0.219 35 A C 2.181 179.697 177.584 -0.113 0.000 1.182 35 A CA 1.853 53.745 52.037 -0.241 0.000 0.633 35 A CB -1.765 16.958 19.000 -0.463 0.000 0.819 35 A HN 0.166 nan 8.150 nan 0.000 0.448 36 L N -0.867 120.320 121.223 -0.059 0.000 2.017 36 L HA -0.087 4.253 4.340 0.000 0.000 0.208 36 L C 2.203 179.087 176.870 0.023 0.000 1.073 36 L CA 1.569 56.413 54.840 0.007 0.000 0.745 36 L CB -0.473 41.611 42.059 0.043 0.000 0.894 36 L HN 0.329 nan 8.230 nan 0.000 0.432 37 L N -0.401 120.852 121.223 0.050 0.000 2.083 37 L HA -0.231 4.110 4.340 0.000 0.000 0.209 37 L C 2.476 179.372 176.870 0.043 0.000 1.083 37 L CA 1.783 56.673 54.840 0.083 0.000 0.752 37 L CB -0.991 41.195 42.059 0.212 0.000 0.899 37 L HN 0.532 nan 8.230 nan 0.000 0.433 38 Q N -1.572 118.232 119.800 0.007 0.000 2.364 38 Q HA -0.128 4.212 4.340 0.000 0.000 0.207 38 Q C 2.060 178.061 176.000 0.003 0.000 0.970 38 Q CA 0.867 56.669 55.803 -0.001 0.000 0.888 38 Q CB 0.228 28.946 28.738 -0.034 0.000 0.951 38 Q HN 0.385 nan 8.270 nan 0.000 0.469 39 V N -0.008 119.907 119.914 0.002 0.000 2.575 39 V HA -0.163 3.958 4.120 0.000 0.000 0.242 39 V C 1.946 178.050 176.094 0.016 0.000 1.045 39 V CA 1.133 63.438 62.300 0.008 0.000 1.065 39 V CB -0.223 31.604 31.823 0.007 0.000 0.717 39 V HN 0.294 nan 8.190 nan 0.000 0.467 40 Q N 0.057 119.870 119.800 0.021 0.000 2.030 40 Q HA -0.048 4.292 4.340 0.000 0.000 0.204 40 Q C 0.628 176.641 176.000 0.022 0.000 0.986 40 Q CA 1.369 57.185 55.803 0.022 0.000 0.843 40 Q CB 0.023 28.777 28.738 0.027 0.000 0.904 40 Q HN 0.499 nan 8.270 nan 0.000 0.420 41 I N 2.441 123.026 120.570 0.025 0.000 2.557 41 I HA 0.242 4.413 4.170 0.000 0.000 0.277 41 I C -2.262 173.872 176.117 0.029 0.000 1.106 41 I CA -2.110 59.206 61.300 0.026 0.000 1.180 41 I CB 0.959 38.974 38.000 0.026 0.000 1.392 41 I HN -0.037 nan 8.210 nan 0.000 0.506 42 P HA 0.163 nan 4.420 nan 0.000 0.274 42 P C -0.473 176.847 177.300 0.034 0.000 1.231 42 P CA -0.265 62.851 63.100 0.026 0.000 0.790 42 P CB 1.447 33.160 31.700 0.021 0.000 0.951 43 A N 2.294 125.136 122.820 0.036 0.000 2.289 43 A HA 0.485 4.805 4.320 0.000 0.000 0.298 43 A C 0.876 178.481 177.584 0.036 0.000 1.208 43 A CA -0.317 51.746 52.037 0.044 0.000 0.845 43 A CB -0.419 18.612 19.000 0.051 0.000 1.125 43 A HN 0.639 nan 8.150 nan 0.000 0.517 44 T N 1.087 115.662 114.554 0.035 0.000 2.856 44 T HA 0.278 4.628 4.350 0.000 0.000 0.306 44 T C -1.724 172.993 174.700 0.028 0.000 1.062 44 T CA -0.887 61.230 62.100 0.029 0.000 1.083 44 T CB 0.402 69.286 68.868 0.027 0.000 0.984 44 T HN 0.328 nan 8.240 nan 0.000 0.542 45 P HA -0.060 nan 4.420 nan 0.000 0.218 45 P C 1.614 178.928 177.300 0.024 0.000 1.148 45 P CA 1.072 64.186 63.100 0.023 0.000 0.822 45 P CB -0.182 31.529 31.700 0.019 0.000 0.784 46 T N -1.072 113.495 114.554 0.023 0.000 2.674 46 T HA -0.116 4.235 4.350 0.000 0.000 0.265 46 T C 1.991 176.707 174.700 0.026 0.000 1.039 46 T CA 1.751 63.864 62.100 0.022 0.000 1.150 46 T CB -0.966 67.913 68.868 0.020 0.000 0.864 46 T HN 0.083 nan 8.240 nan 0.000 0.427 47 S N 1.423 117.141 115.700 0.030 0.000 2.365 47 S HA -0.043 4.428 4.470 0.000 0.000 0.225 47 S C 2.031 176.654 174.600 0.038 0.000 1.039 47 S CA 1.072 59.293 58.200 0.036 0.000 1.033 47 S CB -0.552 62.677 63.200 0.047 0.000 0.887 47 S HN 0.364 nan 8.310 nan 0.000 0.447 48 L N 0.814 122.061 121.223 0.040 0.000 2.141 48 L HA -0.084 4.257 4.340 0.000 0.000 0.209 48 L C 2.664 179.558 176.870 0.040 0.000 1.094 48 L CA 1.105 55.971 54.840 0.043 0.000 0.763 48 L CB -0.455 41.628 42.059 0.040 0.000 0.908 48 L HN 0.253 nan 8.230 nan 0.000 0.437 49 E N 0.195 120.415 120.200 0.033 0.000 2.076 49 E HA -0.130 4.220 4.350 0.000 0.000 0.190 49 E C 2.061 178.678 176.600 0.029 0.000 0.979 49 E CA 1.606 58.024 56.400 0.030 0.000 0.807 49 E CB -0.186 29.529 29.700 0.024 0.000 0.761 49 E HN 0.218 nan 8.360 nan 0.000 0.454 50 T N 0.552 115.121 114.554 0.025 0.000 2.684 50 T HA -0.184 4.166 4.350 0.000 0.000 0.267 50 T C 1.803 176.515 174.700 0.020 0.000 1.036 50 T CA 1.779 63.890 62.100 0.019 0.000 1.148 50 T CB -0.562 68.314 68.868 0.014 0.000 0.863 50 T HN 0.341 nan 8.240 nan 0.000 0.436 51 A N 1.673 124.508 122.820 0.026 0.000 1.902 51 A HA -0.146 4.174 4.320 0.000 0.000 0.217 51 A C 2.266 179.882 177.584 0.054 0.000 1.181 51 A CA 1.664 53.719 52.037 0.030 0.000 0.623 51 A CB -0.429 18.597 19.000 0.044 0.000 0.818 51 A HN 0.485 nan 8.150 nan 0.000 0.443 52 K N -0.909 119.526 120.400 0.058 0.000 2.057 52 K HA -0.125 4.195 4.320 0.000 0.000 0.206 52 K C 2.387 179.021 176.600 0.058 0.000 1.050 52 K CA 1.360 57.687 56.287 0.068 0.000 0.935 52 K CB -0.177 32.358 32.500 0.058 0.000 0.715 52 K HN 0.464 nan 8.250 nan 0.000 0.439 53 R N 0.750 121.274 120.500 0.041 0.000 2.073 53 R HA -0.135 4.205 4.340 0.000 0.000 0.234 53 R C 2.381 178.699 176.300 0.030 0.000 1.134 53 R CA 1.813 57.932 56.100 0.031 0.000 0.952 53 R CB -0.591 29.721 30.300 0.021 0.000 0.850 53 R HN 0.307 nan 8.270 nan 0.000 0.433 54 G N 0.599 109.417 108.800 0.030 0.000 2.469 54 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 54 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 54 G C 1.395 176.326 174.900 0.051 0.000 1.150 54 G CA 0.862 45.980 45.100 0.029 0.000 0.763 54 G HN 0.356 nan 8.290 nan 0.000 0.561 55 R N -0.146 120.403 120.500 0.082 0.000 2.075 55 R HA 0.057 4.398 4.340 0.000 0.000 0.232 55 R C 2.794 179.142 176.300 0.079 0.000 1.126 55 R CA 0.944 57.120 56.100 0.126 0.000 0.963 55 R CB -0.293 30.115 30.300 0.180 0.000 0.858 55 R HN 0.269 nan 8.270 nan 0.000 0.435 56 R N 0.963 121.497 120.500 0.056 0.000 2.070 56 R HA -0.140 4.200 4.340 0.000 0.000 0.233 56 R C 2.207 178.505 176.300 -0.003 0.000 1.137 56 R CA 1.622 57.739 56.100 0.028 0.000 0.945 56 R CB -0.206 30.111 30.300 0.029 0.000 0.845 56 R HN 0.357 nan 8.270 nan 0.000 0.430 57 E N 0.336 120.534 120.200 -0.003 0.000 2.058 57 E HA -0.198 4.152 4.350 0.000 0.000 0.194 57 E C 2.053 178.625 176.600 -0.047 0.000 0.997 57 E CA 1.231 57.617 56.400 -0.024 0.000 0.801 57 E CB -0.138 29.550 29.700 -0.020 0.000 0.746 57 E HN 0.361 nan 8.360 nan 0.000 0.450 58 A N 1.220 124.020 122.820 -0.034 0.000 1.908 58 A HA -0.194 4.126 4.320 0.000 0.000 0.218 58 A C 2.184 179.709 177.584 -0.098 0.000 1.181 58 A CA 1.191 53.193 52.037 -0.058 0.000 0.627 58 A CB -0.633 18.380 19.000 0.022 0.000 0.818 58 A HN 0.150 nan 8.150 nan 0.000 0.445 59 I N -0.104 120.405 120.570 -0.102 0.000 2.179 59 I HA -0.251 3.919 4.170 0.000 0.000 0.242 59 I C 1.896 177.899 176.117 -0.188 0.000 1.088 59 I CA 1.572 62.725 61.300 -0.244 0.000 1.357 59 I CB -0.524 37.293 38.000 -0.305 0.000 1.051 59 I HN 0.273 nan 8.210 nan 0.000 0.409 60 D N 0.968 121.301 120.400 -0.112 0.000 2.117 60 D HA -0.142 4.498 4.640 0.000 0.000 0.197 60 D C 2.258 178.507 176.300 -0.085 0.000 0.987 60 D CA 1.390 55.343 54.000 -0.079 0.000 0.829 60 D CB -0.166 40.605 40.800 -0.050 0.000 0.961 60 D HN 0.358 nan 8.370 nan 0.000 0.460 61 I N 1.251 121.760 120.570 -0.103 0.000 2.202 61 I HA -0.193 3.977 4.170 0.000 0.000 0.242 61 I C 2.478 178.510 176.117 -0.142 0.000 1.091 61 I CA 0.786 62.017 61.300 -0.115 0.000 1.368 61 I CB -0.291 37.630 38.000 -0.132 0.000 1.058 61 I HN 0.013 nan 8.210 nan 0.000 0.410 62 I N -1.068 119.388 120.570 -0.189 0.000 3.111 62 I HA -0.104 4.066 4.170 0.000 0.000 0.272 62 I C 1.964 178.022 176.117 -0.098 0.000 1.268 62 I CA 1.347 62.521 61.300 -0.210 0.000 1.467 62 I CB -0.561 37.245 38.000 -0.323 0.000 1.087 62 I HN 0.183 nan 8.210 nan 0.000 0.467 63 T N -2.955 111.551 114.554 -0.080 0.000 3.069 63 T HA 0.507 4.857 4.350 0.000 0.000 0.252 63 T C 1.499 176.188 174.700 -0.019 0.000 1.053 63 T CA 0.309 62.393 62.100 -0.028 0.000 0.964 63 T CB 0.551 69.404 68.868 -0.025 0.000 1.005 63 T HN 0.639 nan 8.240 nan 0.000 0.532 64 G N 1.900 110.678 108.800 -0.036 0.000 2.194 64 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 64 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 64 G C 0.850 175.736 174.900 -0.023 0.000 0.987 64 G CA 0.268 45.353 45.100 -0.025 0.000 0.635 64 G HN 0.529 nan 8.290 nan 0.000 0.520 65 K N 0.009 120.393 120.400 -0.027 0.000 2.365 65 K HA 0.118 4.438 4.320 0.000 0.000 0.199 65 K C 0.343 176.928 176.600 -0.025 0.000 1.045 65 K CA 1.002 57.276 56.287 -0.021 0.000 0.962 65 K CB 0.131 32.620 32.500 -0.019 0.000 0.759 65 K HN 0.397 nan 8.250 nan 0.000 0.469 66 D N 0.105 120.484 120.400 -0.035 0.000 2.780 66 D HA 0.020 4.660 4.640 0.000 0.000 0.242 66 D C -0.667 175.610 176.300 -0.038 0.000 1.135 66 D CA -0.764 53.215 54.000 -0.035 0.000 0.859 66 D CB 1.519 42.295 40.800 -0.040 0.000 1.530 66 D HN -0.024 nan 8.370 nan 0.000 0.493 67 D N 1.563 121.945 120.400 -0.030 0.000 2.328 67 D HA 0.041 4.681 4.640 0.000 0.000 0.226 67 D C 0.373 176.653 176.300 -0.034 0.000 1.066 67 D CA 0.024 54.006 54.000 -0.030 0.000 0.861 67 D CB 0.063 40.850 40.800 -0.021 0.000 0.912 67 D HN 0.091 nan 8.370 nan 0.000 0.521 68 R N -0.224 120.252 120.500 -0.041 0.000 2.583 68 R HA 0.529 4.869 4.340 0.000 0.000 0.268 68 R C -0.539 175.725 176.300 -0.060 0.000 1.101 68 R CA -0.762 55.312 56.100 -0.045 0.000 1.180 68 R CB 1.248 31.522 30.300 -0.044 0.000 1.128 68 R HN -0.053 nan 8.270 nan 0.000 0.568 69 V N 2.652 122.528 119.914 -0.062 0.000 2.398 69 V HA 0.151 4.271 4.120 0.000 0.000 0.286 69 V C -0.400 175.632 176.094 -0.104 0.000 1.026 69 V CA -0.778 61.474 62.300 -0.080 0.000 0.868 69 V CB 1.484 33.270 31.823 -0.061 0.000 0.982 69 V HN 0.429 nan 8.190 nan 0.000 0.443 70 L N 7.370 128.506 121.223 -0.144 0.000 2.361 70 L HA 0.419 4.759 4.340 0.000 0.000 0.278 70 L C -0.286 176.474 176.870 -0.184 0.000 1.113 70 L CA 0.681 55.418 54.840 -0.173 0.000 0.849 70 L CB 0.982 42.895 42.059 -0.244 0.000 1.155 70 L HN 0.445 nan 8.230 nan 0.000 0.452 71 V N 7.135 126.953 119.914 -0.160 0.000 2.378 71 V HA 0.379 4.499 4.120 0.000 0.000 0.288 71 V C -0.096 175.902 176.094 -0.160 0.000 1.016 71 V CA -0.596 61.603 62.300 -0.168 0.000 0.840 71 V CB 1.422 33.167 31.823 -0.128 0.000 0.994 71 V HN 0.504 nan 8.190 nan 0.000 0.431 72 I N 6.053 126.504 120.570 -0.198 0.000 2.310 72 I HA 0.412 4.583 4.170 0.000 0.000 0.287 72 I C -0.091 175.969 176.117 -0.095 0.000 1.073 72 I CA -0.124 61.093 61.300 -0.138 0.000 1.216 72 I CB 1.048 38.932 38.000 -0.192 0.000 1.415 72 I HN 0.366 nan 8.210 nan 0.000 0.480 73 V N 5.716 125.609 119.914 -0.036 0.000 2.769 73 V HA 1.034 5.154 4.120 0.000 0.000 0.312 73 V C -0.005 176.130 176.094 0.069 0.000 1.061 73 V CA 0.155 62.451 62.300 -0.006 0.000 0.931 73 V CB 1.859 33.696 31.823 0.023 0.000 1.010 73 V HN 0.971 nan 8.190 nan 0.000 0.433 74 G N 5.138 113.946 108.800 0.014 0.000 2.356 74 G HA2 0.273 4.233 3.960 0.000 0.000 0.300 74 G HA3 0.273 4.233 3.960 0.000 0.000 0.300 74 G C -3.510 171.238 174.900 -0.253 0.000 1.331 74 G CA -0.610 44.401 45.100 -0.148 0.000 0.905 74 G HN 0.671 nan 8.290 nan 0.000 0.587 75 P HA 0.158 nan 4.420 nan 0.000 0.269 75 P C 1.259 178.470 177.300 -0.148 0.000 1.211 75 P CA 0.110 63.064 63.100 -0.244 0.000 0.781 75 P CB 0.792 32.347 31.700 -0.241 0.000 0.877 76 C N 1.355 120.604 119.300 -0.085 0.000 2.446 76 C HA 0.005 4.465 4.460 0.000 0.000 0.277 76 C C 0.828 175.835 174.990 0.029 0.000 1.275 76 C CA 1.644 60.632 59.018 -0.051 0.000 1.727 76 C CB -1.422 26.326 27.740 0.014 0.000 2.010 76 C HN 0.742 nan 8.230 nan 0.000 0.486 77 S N -0.074 115.691 115.700 0.109 0.000 2.537 77 S HA 0.637 5.107 4.470 0.000 0.000 0.271 77 S C -1.269 173.485 174.600 0.257 0.000 1.148 77 S CA -0.777 57.571 58.200 0.246 0.000 0.868 77 S CB 0.897 64.306 63.200 0.349 0.000 1.115 77 S HN 0.196 nan 8.310 nan 0.000 0.461 78 I N 4.230 124.969 120.570 0.282 0.000 2.331 78 I HA 0.371 4.541 4.170 0.000 0.000 0.292 78 I C 0.980 177.293 176.117 0.325 0.000 0.998 78 I CA -0.330 61.089 61.300 0.198 0.000 1.267 78 I CB 0.734 38.816 38.000 0.136 0.000 1.386 78 I HN 1.093 nan 8.210 nan 0.000 0.476 79 H N 2.595 121.682 119.070 0.028 0.000 3.398 79 H HA 0.303 4.859 4.556 0.000 0.000 0.260 79 H C -0.780 174.491 175.328 -0.095 0.000 1.189 79 H CA -0.262 55.727 56.048 -0.098 0.000 1.145 79 H CB 1.221 30.514 29.762 -0.780 0.000 1.599 79 H HN 0.510 nan 8.280 nan 0.000 0.615 80 D N 1.320 121.368 120.400 -0.585 0.000 2.476 80 D HA 0.148 4.788 4.640 0.000 0.000 0.251 80 D C 0.489 176.670 176.300 -0.197 0.000 1.291 80 D CA -0.531 53.217 54.000 -0.419 0.000 0.939 80 D CB 1.712 42.145 40.800 -0.612 0.000 1.221 80 D HN 0.006 nan 8.370 nan 0.000 0.567 81 L N 3.248 124.422 121.223 -0.081 0.000 2.201 81 L HA -0.034 4.306 4.340 0.000 0.000 0.212 81 L C 1.988 178.851 176.870 -0.012 0.000 1.105 81 L CA 1.338 56.164 54.840 -0.023 0.000 0.775 81 L CB -0.173 41.891 42.059 0.008 0.000 0.913 81 L HN 0.387 nan 8.230 nan 0.000 0.440 82 E N -0.702 119.495 120.200 -0.005 0.000 2.112 82 E HA -0.012 4.338 4.350 0.000 0.000 0.190 82 E C 2.337 178.981 176.600 0.072 0.000 0.979 82 E CA 1.088 57.514 56.400 0.042 0.000 0.814 82 E CB -0.380 29.360 29.700 0.067 0.000 0.762 82 E HN 0.384 nan 8.360 nan 0.000 0.460 83 A N 0.796 123.623 122.820 0.012 0.000 1.929 83 A HA 0.041 4.361 4.320 0.000 0.000 0.216 83 A C 2.306 179.832 177.584 -0.096 0.000 1.176 83 A CA 1.533 53.494 52.037 -0.127 0.000 0.628 83 A CB -0.634 18.063 19.000 -0.504 0.000 0.816 83 A HN 0.257 nan 8.150 nan 0.000 0.444 84 A N -1.083 121.682 122.820 -0.092 0.000 1.969 84 A HA -0.138 4.182 4.320 0.000 0.000 0.218 84 A C 2.106 179.708 177.584 0.030 0.000 1.169 84 A CA 1.969 53.977 52.037 -0.048 0.000 0.635 84 A CB -0.358 18.615 19.000 -0.045 0.000 0.810 84 A HN 0.497 nan 8.150 nan 0.000 0.445 85 Q N -0.090 119.724 119.800 0.024 0.000 2.137 85 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 85 Q C 1.917 177.928 176.000 0.018 0.000 0.960 85 Q CA 1.863 57.683 55.803 0.029 0.000 0.847 85 Q CB -0.273 28.479 28.738 0.024 0.000 0.915 85 Q HN 0.760 nan 8.270 nan 0.000 0.448 86 E N -1.296 118.916 120.200 0.021 0.000 2.051 86 E HA -0.230 4.121 4.350 0.000 0.000 0.192 86 E C 1.695 178.239 176.600 -0.095 0.000 0.991 86 E CA 1.078 57.466 56.400 -0.020 0.000 0.799 86 E CB -0.267 29.454 29.700 0.035 0.000 0.748 86 E HN 0.495 nan 8.360 nan 0.000 0.449 87 Y N 0.811 120.998 120.300 -0.189 0.000 2.165 87 Y HA -0.237 4.314 4.550 0.000 0.000 0.286 87 Y C 2.060 177.831 175.900 -0.215 0.000 1.155 87 Y CA 1.826 59.768 58.100 -0.263 0.000 1.164 87 Y CB -0.575 37.782 38.460 -0.172 0.000 0.978 87 Y HN 0.136 nan 8.280 nan 0.000 0.513 88 A N 0.252 123.145 122.820 0.121 0.000 1.908 88 A HA -0.184 4.136 4.320 0.000 0.000 0.218 88 A C 2.156 179.704 177.584 -0.060 0.000 1.181 88 A CA 1.823 53.902 52.037 0.070 0.000 0.627 88 A CB -1.043 17.998 19.000 0.070 0.000 0.818 88 A HN 0.469 nan 8.150 nan 0.000 0.445 89 L N -0.310 120.857 121.223 -0.093 0.000 2.012 89 L HA -0.159 4.181 4.340 0.000 0.000 0.210 89 L C 2.661 179.427 176.870 -0.173 0.000 1.073 89 L CA 1.954 56.730 54.840 -0.107 0.000 0.748 89 L CB -1.471 40.532 42.059 -0.094 0.000 0.891 89 L HN 0.450 nan 8.230 nan 0.000 0.431 90 R N -0.712 119.577 120.500 -0.351 0.000 2.070 90 R HA -0.200 4.140 4.340 0.000 0.000 0.233 90 R C 2.132 178.277 176.300 -0.258 0.000 1.137 90 R CA 1.185 56.989 56.100 -0.493 0.000 0.945 90 R CB -0.675 28.869 30.300 -1.259 0.000 0.845 90 R HN 0.174 nan 8.270 nan 0.000 0.430 91 L N 1.638 122.669 121.223 -0.320 0.000 2.131 91 L HA -0.155 4.185 4.340 0.000 0.000 0.210 91 L C 2.136 179.031 176.870 0.042 0.000 1.092 91 L CA 1.799 56.651 54.840 0.021 0.000 0.759 91 L CB -0.352 41.702 42.059 -0.008 0.000 0.903 91 L HN -0.075 nan 8.230 nan 0.000 0.435 92 K N 0.038 120.432 120.400 -0.011 0.000 2.097 92 K HA -0.201 4.119 4.320 0.000 0.000 0.205 92 K C 2.170 178.778 176.600 0.013 0.000 1.050 92 K CA 1.732 58.022 56.287 0.005 0.000 0.938 92 K CB -0.170 32.325 32.500 -0.008 0.000 0.718 92 K HN 0.352 nan 8.250 nan 0.000 0.442 93 K N -0.161 120.246 120.400 0.012 0.000 1.991 93 K HA -0.072 4.248 4.320 0.000 0.000 0.207 93 K C 1.994 178.625 176.600 0.051 0.000 1.045 93 K CA 1.295 57.597 56.287 0.026 0.000 0.937 93 K CB -0.428 32.087 32.500 0.024 0.000 0.720 93 K HN 0.131 nan 8.250 nan 0.000 0.438 94 L N 1.066 122.349 121.223 0.101 0.000 2.043 94 L HA -0.226 4.114 4.340 0.000 0.000 0.212 94 L C 2.280 179.175 176.870 0.042 0.000 1.075 94 L CA 2.140 57.032 54.840 0.087 0.000 0.752 94 L CB -0.906 41.231 42.059 0.130 0.000 0.891 94 L HN 0.308 nan 8.230 nan 0.000 0.432 95 S N -1.018 114.709 115.700 0.045 0.000 2.383 95 S HA -0.224 4.246 4.470 0.000 0.000 0.229 95 S C 1.678 176.285 174.600 0.012 0.000 1.030 95 S CA 1.706 59.919 58.200 0.023 0.000 1.002 95 S CB -0.458 62.757 63.200 0.025 0.000 0.829 95 S HN 0.618 nan 8.310 nan 0.000 0.467 96 D N 0.653 121.062 120.400 0.015 0.000 2.183 96 D HA -0.026 4.614 4.640 0.000 0.000 0.203 96 D C 1.924 178.227 176.300 0.006 0.000 0.969 96 D CA 0.977 54.982 54.000 0.009 0.000 0.842 96 D CB -0.281 40.525 40.800 0.010 0.000 0.957 96 D HN 0.706 nan 8.370 nan 0.000 0.484 97 E N -0.012 120.193 120.200 0.008 0.000 2.158 97 E HA -0.020 4.330 4.350 0.000 0.000 0.191 97 E C 0.991 177.588 176.600 -0.005 0.000 0.982 97 E CA 0.417 56.819 56.400 0.003 0.000 0.823 97 E CB 0.189 29.892 29.700 0.005 0.000 0.766 97 E HN 0.214 nan 8.360 nan 0.000 0.468 98 L N 0.808 122.026 121.223 -0.007 0.000 2.928 98 L HA 0.269 4.610 4.340 0.000 0.000 0.246 98 L C 1.274 178.135 176.870 -0.015 0.000 1.239 98 L CA -0.227 54.604 54.840 -0.015 0.000 1.035 98 L CB 0.215 42.260 42.059 -0.023 0.000 1.360 98 L HN -0.041 nan 8.230 nan 0.000 0.529 99 K N 1.096 121.489 120.400 -0.010 0.000 2.152 99 K HA -0.081 4.239 4.320 0.000 0.000 0.206 99 K C 2.105 178.697 176.600 -0.014 0.000 1.048 99 K CA 1.429 57.710 56.287 -0.011 0.000 0.933 99 K CB -0.216 32.280 32.500 -0.007 0.000 0.721 99 K HN 0.435 nan 8.250 nan 0.000 0.447 100 G N 1.506 110.298 108.800 -0.013 0.000 2.509 100 G HA2 -0.193 3.768 3.960 0.000 0.000 0.218 100 G HA3 -0.193 3.768 3.960 0.000 0.000 0.218 100 G C 0.845 175.734 174.900 -0.018 0.000 1.124 100 G CA 0.883 45.974 45.100 -0.014 0.000 0.776 100 G HN 0.274 nan 8.290 nan 0.000 0.547 101 D N -0.833 119.554 120.400 -0.021 0.000 2.482 101 D HA 0.158 4.798 4.640 0.000 0.000 0.251 101 D C 0.744 177.025 176.300 -0.031 0.000 1.073 101 D CA 0.041 54.027 54.000 -0.024 0.000 0.892 101 D CB 0.747 41.533 40.800 -0.022 0.000 1.202 101 D HN 0.206 nan 8.370 nan 0.000 0.496 102 L N 0.789 121.993 121.223 -0.032 0.000 2.346 102 L HA 0.392 4.732 4.340 0.000 0.000 0.276 102 L C -0.113 176.734 176.870 -0.040 0.000 1.006 102 L CA -0.652 54.164 54.840 -0.041 0.000 0.817 102 L CB 2.501 44.535 42.059 -0.042 0.000 1.272 102 L HN -0.199 nan 8.230 nan 0.000 0.421 103 S N 4.053 119.722 115.700 -0.051 0.000 2.488 103 S HA 0.543 5.013 4.470 0.000 0.000 0.310 103 S C -0.405 174.163 174.600 -0.053 0.000 1.093 103 S CA -0.545 57.627 58.200 -0.047 0.000 1.129 103 S CB -0.131 63.037 63.200 -0.055 0.000 0.989 103 S HN 0.416 nan 8.310 nan 0.000 0.479 104 I N 5.890 126.440 120.570 -0.033 0.000 2.352 104 I HA 0.387 4.557 4.170 0.000 0.000 0.290 104 I C -0.111 176.000 176.117 -0.011 0.000 1.036 104 I CA -0.298 60.988 61.300 -0.025 0.000 1.336 104 I CB 0.979 38.978 38.000 -0.002 0.000 1.407 104 I HN 0.470 nan 8.210 nan 0.000 0.497 105 I N 6.579 127.139 120.570 -0.017 0.000 2.474 105 I HA 0.362 4.532 4.170 0.000 0.000 0.294 105 I C -0.075 176.064 176.117 0.036 0.000 1.005 105 I CA -0.698 60.605 61.300 0.005 0.000 1.113 105 I CB 2.054 40.054 38.000 -0.001 0.000 1.289 105 I HN 0.587 nan 8.210 nan 0.000 0.436 106 M N 5.634 125.262 119.600 0.046 0.000 2.249 106 M HA 0.359 4.839 4.480 0.000 0.000 0.351 106 M C -0.273 176.069 176.300 0.069 0.000 1.180 106 M CA -0.152 55.192 55.300 0.074 0.000 1.127 106 M CB 0.700 33.346 32.600 0.078 0.000 1.546 106 M HN 0.449 nan 8.290 nan 0.000 0.461 107 R N 3.377 123.921 120.500 0.072 0.000 2.248 107 R HA 0.408 4.749 4.340 0.000 0.000 0.328 107 R C -0.783 175.591 176.300 0.123 0.000 1.067 107 R CA -0.069 56.106 56.100 0.124 0.000 0.924 107 R CB 0.557 30.827 30.300 -0.049 0.000 1.013 107 R HN 0.752 nan 8.270 nan 0.000 0.454 108 A N 4.897 127.834 122.820 0.195 0.000 3.165 108 A HA 0.250 4.570 4.320 0.000 0.000 0.331 108 A C -1.193 176.575 177.584 0.306 0.000 1.034 108 A CA -0.503 51.611 52.037 0.127 0.000 0.906 108 A CB 0.201 19.082 19.000 -0.199 0.000 1.054 108 A HN 0.571 nan 8.150 nan 0.000 0.484 109 Y N -0.345 120.000 120.300 0.075 0.000 2.304 109 Y HA 0.388 4.938 4.550 0.000 0.000 0.328 109 Y C 1.627 177.596 175.900 0.115 0.000 1.123 109 Y CA 0.158 58.313 58.100 0.093 0.000 1.218 109 Y CB 1.345 39.846 38.460 0.069 0.000 1.207 109 Y HN 0.397 nan 8.280 nan 0.000 0.495 110 L N 1.651 122.977 121.223 0.172 0.000 2.270 110 L HA 0.196 4.536 4.340 0.000 0.000 0.210 110 L C 0.583 177.436 176.870 -0.028 0.000 1.104 110 L CA 2.112 56.989 54.840 0.062 0.000 0.804 110 L CB -0.931 nan 42.059 nan 0.000 0.937 110 L HN 0.815 nan 8.230 nan 0.000 0.450 111 E N -2.163 118.057 120.200 0.035 0.000 2.281 111 E HA 0.697 5.048 4.350 0.000 0.000 0.255 111 E C -0.523 176.118 176.600 0.068 0.000 1.229 111 E CA -0.116 56.265 56.400 -0.031 0.000 0.908 111 E CB 0.666 30.249 29.700 -0.194 0.000 1.670 111 E HN 0.286 nan 8.360 nan 0.000 0.480 112 K N 0.306 120.717 120.400 0.018 0.000 2.208 112 K HA 0.655 4.975 4.320 0.000 0.000 0.241 112 K C -2.479 174.111 176.600 -0.017 0.000 1.087 112 K CA -0.658 55.644 56.287 0.025 0.000 0.883 112 K CB -0.797 31.729 32.500 0.044 0.000 1.360 112 K HN 0.600 nan 8.250 nan 0.000 0.496 118 G N -1.578 107.244 108.800 0.036 0.000 2.554 118 G HA2 0.436 4.396 3.960 0.000 0.000 0.306 118 G HA3 0.436 4.396 3.960 0.000 0.000 0.306 118 G C -2.219 172.741 174.900 0.099 0.000 1.320 118 G CA -0.374 44.765 45.100 0.066 0.000 0.800 118 G HN 0.235 nan 8.290 nan 0.000 0.481 119 W N 1.954 123.210 121.300 -0.074 0.000 2.476 119 W HA 0.219 4.879 4.660 0.000 0.000 0.338 119 W C 1.256 177.718 176.519 -0.096 0.000 1.328 119 W CA -0.118 57.169 57.345 -0.096 0.000 1.300 119 W CB 0.685 30.083 29.460 -0.103 0.000 1.252 119 W HN 0.364 nan 8.180 nan 0.000 0.568 120 K N 5.096 125.192 120.400 -0.507 0.000 2.504 120 K HA 0.200 4.520 4.320 0.000 0.000 0.195 120 K C 0.915 176.988 176.600 -0.878 0.000 1.036 120 K CA 0.980 56.918 56.287 -0.582 0.000 0.984 120 K CB -0.585 31.615 32.500 -0.501 0.000 0.788 120 K HN 0.754 nan 8.250 nan 0.000 0.488 121 G N 0.787 108.502 108.800 -1.809 0.000 2.515 121 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 121 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 121 G C -0.058 174.096 174.900 -1.242 0.000 1.274 121 G CA -0.527 43.578 45.100 -1.658 0.000 0.874 121 G HN 0.068 nan 8.290 nan 0.000 0.631 122 L N 0.502 121.384 121.223 -0.569 0.000 2.275 122 L HA 0.261 4.601 4.340 0.000 0.000 0.215 122 L C 2.553 179.364 176.870 -0.098 0.000 1.119 122 L CA 2.004 56.844 54.840 0.000 0.000 0.790 122 L CB -0.393 41.767 42.059 0.169 0.000 0.919 122 L HN 0.645 nan 8.230 nan 0.000 0.443 123 I N -0.990 119.462 120.570 -0.197 0.000 2.277 123 I HA -0.208 3.962 4.170 0.000 0.000 0.243 123 I C 1.892 177.908 176.117 -0.169 0.000 1.094 123 I CA 0.885 62.080 61.300 -0.176 0.000 1.393 123 I CB -0.199 37.687 38.000 -0.190 0.000 1.078 123 I HN 0.308 nan 8.210 nan 0.000 0.417 124 N N 0.445 119.006 118.700 -0.232 0.000 2.083 124 N HA -0.143 4.597 4.740 0.000 0.000 0.190 124 N C 0.638 175.999 175.510 -0.247 0.000 1.047 124 N CA 1.175 54.091 53.050 -0.223 0.000 0.845 124 N CB -0.090 38.201 38.487 -0.327 0.000 1.025 124 N HN 0.116 nan 8.380 nan 0.000 0.428 125 D N 0.504 120.715 120.400 -0.314 0.000 2.590 125 D HA 0.198 4.838 4.640 0.000 0.000 0.280 125 D C -1.965 174.416 176.300 0.136 0.000 1.197 125 D CA -2.254 51.664 54.000 -0.137 0.000 0.967 125 D CB 0.732 41.422 40.800 -0.183 0.000 0.987 125 D HN 0.100 nan 8.370 nan 0.000 0.508 126 P HA -0.087 nan 4.420 nan 0.000 0.222 126 P C 0.339 177.736 177.300 0.163 0.000 1.147 126 P CA 0.844 64.035 63.100 0.152 0.000 0.790 126 P CB 0.550 32.284 31.700 0.057 0.000 0.780 127 D N -0.483 119.993 120.400 0.125 0.000 2.354 127 D HA 0.048 4.688 4.640 0.000 0.000 0.209 127 D C 0.332 176.684 176.300 0.086 0.000 1.015 127 D CA 0.171 54.223 54.000 0.086 0.000 0.867 127 D CB 0.298 41.132 40.800 0.057 0.000 0.933 127 D HN -0.102 nan 8.370 nan 0.000 0.520 128 V N 2.531 122.548 119.914 0.171 0.000 5.981 128 V HA -0.287 3.833 4.120 0.000 0.000 0.233 128 V C 0.162 176.277 176.094 0.035 0.000 0.653 128 V CA 0.973 63.330 62.300 0.096 0.000 0.677 128 V CB -2.208 29.511 31.823 -0.174 0.000 0.632 128 V HN 0.503 nan 8.190 nan 0.000 0.464 129 N N -0.852 117.886 118.700 0.064 0.000 2.093 129 N HA 0.133 4.873 4.740 0.000 0.000 0.226 129 N C 0.148 175.687 175.510 0.048 0.000 1.388 129 N CA 0.127 53.201 53.050 0.040 0.000 0.752 129 N CB -0.191 38.317 38.487 0.036 0.000 1.240 129 N HN 0.474 nan 8.380 nan 0.000 0.529 130 N N -0.434 118.292 118.700 0.044 0.000 2.741 130 N HA -0.172 4.568 4.740 0.000 0.000 0.251 130 N C -1.191 174.353 175.510 0.058 0.000 1.112 130 N CA 1.572 54.633 53.050 0.018 0.000 0.750 130 N CB -1.433 37.092 38.487 0.063 0.000 1.119 130 N HN 0.778 nan 8.380 nan 0.000 0.561 131 T N -2.529 112.052 114.554 0.046 0.000 2.859 131 T HA 0.669 5.019 4.350 0.000 0.000 0.281 131 T C -0.032 174.733 174.700 0.109 0.000 1.005 131 T CA -0.719 61.480 62.100 0.166 0.000 1.025 131 T CB 0.979 69.917 68.868 0.117 0.000 0.977 131 T HN 0.052 nan 8.240 nan 0.000 0.458 132 F N 2.356 122.305 119.950 -0.002 0.000 2.404 132 F HA 0.620 5.147 4.527 0.000 0.000 0.339 132 F C 0.900 176.689 175.800 -0.019 0.000 1.105 132 F CA -1.174 56.814 58.000 -0.020 0.000 1.087 132 F CB 1.157 40.136 39.000 -0.035 0.000 1.143 132 F HN 0.677 nan 8.300 nan 0.000 0.491 133 N N 2.876 121.645 118.700 0.116 0.000 2.884 133 N HA 0.178 4.918 4.740 0.000 0.000 0.211 133 N C 0.354 175.868 175.510 0.007 0.000 1.442 133 N CA -0.028 53.057 53.050 0.059 0.000 0.757 133 N CB -0.074 38.439 38.487 0.044 0.000 1.461 133 N HN 0.390 nan 8.380 nan 0.000 0.557 134 I N 0.739 121.309 120.570 -0.000 0.000 2.194 134 I HA -0.262 3.908 4.170 0.000 0.000 0.246 134 I C 2.088 178.147 176.117 -0.097 0.000 1.093 134 I CA 1.038 62.300 61.300 -0.062 0.000 1.355 134 I CB -0.161 37.800 38.000 -0.066 0.000 1.046 134 I HN 0.489 nan 8.210 nan 0.000 0.413 135 N N 0.410 119.073 118.700 -0.062 0.000 2.104 135 N HA -0.240 4.500 4.740 0.000 0.000 0.190 135 N C 1.952 177.426 175.510 -0.060 0.000 1.024 135 N CA 1.346 54.358 53.050 -0.064 0.000 0.853 135 N CB -0.264 38.210 38.487 -0.021 0.000 1.008 135 N HN 0.444 nan 8.380 nan 0.000 0.424 136 K N 0.529 120.907 120.400 -0.036 0.000 2.155 136 K HA -0.034 4.286 4.320 0.000 0.000 0.203 136 K C 1.996 178.570 176.600 -0.044 0.000 1.052 136 K CA 1.067 57.338 56.287 -0.026 0.000 0.948 136 K CB -0.214 32.283 32.500 -0.004 0.000 0.728 136 K HN 0.104 nan 8.250 nan 0.000 0.448 137 G N 1.534 110.297 108.800 -0.063 0.000 2.421 137 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 137 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 137 G C 1.457 176.277 174.900 -0.132 0.000 1.171 137 G CA 0.656 45.705 45.100 -0.085 0.000 0.775 137 G HN 0.210 nan 8.290 nan 0.000 0.543 138 L N -0.251 120.862 121.223 -0.184 0.000 2.131 138 L HA -0.103 4.237 4.340 0.000 0.000 0.210 138 L C 3.103 179.878 176.870 -0.159 0.000 1.092 138 L CA 0.999 55.689 54.840 -0.249 0.000 0.759 138 L CB -0.345 41.468 42.059 -0.410 0.000 0.903 138 L HN 0.295 nan 8.230 nan 0.000 0.435 139 Q N -0.725 119.015 119.800 -0.100 0.000 2.046 139 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 139 Q C 2.464 178.432 176.000 -0.054 0.000 0.975 139 Q CA 1.816 57.587 55.803 -0.054 0.000 0.836 139 Q CB 0.011 28.733 28.738 -0.027 0.000 0.896 139 Q HN 0.406 nan 8.270 nan 0.000 0.428 140 S N 0.812 116.482 115.700 -0.050 0.000 2.353 140 S HA -0.227 4.243 4.470 0.000 0.000 0.222 140 S C 2.052 176.614 174.600 -0.063 0.000 1.035 140 S CA 1.071 59.253 58.200 -0.030 0.000 1.025 140 S CB -0.512 62.685 63.200 -0.005 0.000 0.902 140 S HN 0.523 nan 8.310 nan 0.000 0.440 141 A N 1.926 124.665 122.820 -0.135 0.000 1.869 141 A HA -0.244 4.076 4.320 0.000 0.000 0.218 141 A C 2.123 179.471 177.584 -0.395 0.000 1.203 141 A CA 2.125 53.988 52.037 -0.289 0.000 0.638 141 A CB -0.729 18.047 19.000 -0.374 0.000 0.831 141 A HN 0.455 nan 8.150 nan 0.000 0.450 142 R N -1.231 119.104 120.500 -0.276 0.000 2.092 142 R HA -0.182 4.159 4.340 0.000 0.000 0.231 142 R C 2.418 178.705 176.300 -0.021 0.000 1.119 142 R CA 1.724 57.721 56.100 -0.171 0.000 0.970 142 R CB -0.222 30.037 30.300 -0.069 0.000 0.864 142 R HN 0.592 nan 8.270 nan 0.000 0.440 143 Q N 0.749 120.543 119.800 -0.010 0.000 2.084 143 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 143 Q C 1.930 177.976 176.000 0.077 0.000 0.978 143 Q CA 1.581 57.404 55.803 0.033 0.000 0.844 143 Q CB -0.408 28.342 28.738 0.020 0.000 0.898 143 Q HN 0.350 nan 8.270 nan 0.000 0.426 144 L N -0.396 120.881 121.223 0.090 0.000 1.971 144 L HA -0.155 4.186 4.340 0.000 0.000 0.215 144 L C 1.932 178.977 176.870 0.293 0.000 1.072 144 L CA 1.933 56.875 54.840 0.170 0.000 0.758 144 L CB -0.984 41.195 42.059 0.200 0.000 0.889 144 L HN 0.245 nan 8.230 nan 0.000 0.433 145 F N -0.625 119.335 119.950 0.016 0.000 2.154 145 F HA -0.205 4.323 4.527 0.000 0.000 0.301 145 F C 2.511 178.321 175.800 0.017 0.000 1.087 145 F CA 1.426 59.435 58.000 0.014 0.000 1.274 145 F CB -1.412 37.593 39.000 0.009 0.000 1.009 145 F HN -0.025 nan 8.300 nan 0.000 0.485 146 V N 0.167 120.211 119.914 0.217 0.000 2.358 146 V HA -0.263 3.857 4.120 0.000 0.000 0.246 146 V C 2.228 178.375 176.094 0.089 0.000 1.047 146 V CA 1.751 64.126 62.300 0.124 0.000 1.035 146 V CB -0.654 31.222 31.823 0.089 0.000 0.658 146 V HN 0.284 nan 8.190 nan 0.000 0.452 147 N N 0.475 119.228 118.700 0.088 0.000 2.069 147 N HA -0.146 4.595 4.740 0.000 0.000 0.191 147 N C 1.800 177.342 175.510 0.053 0.000 1.031 147 N CA 1.570 54.657 53.050 0.062 0.000 0.852 147 N CB -0.463 38.060 38.487 0.060 0.000 1.018 147 N HN 0.391 nan 8.380 nan 0.000 0.423 148 L N 0.617 121.876 121.223 0.061 0.000 1.973 148 L HA -0.136 4.204 4.340 0.000 0.000 0.208 148 L C 2.609 179.491 176.870 0.020 0.000 1.073 148 L CA 1.783 56.644 54.840 0.035 0.000 0.746 148 L CB -1.392 40.677 42.059 0.016 0.000 0.891 148 L HN 0.288 nan 8.230 nan 0.000 0.433 149 T N -2.946 111.617 114.554 0.015 0.000 2.897 149 T HA -0.213 4.137 4.350 0.000 0.000 0.271 149 T C 1.547 176.260 174.700 0.022 0.000 1.084 149 T CA 1.682 63.787 62.100 0.009 0.000 1.123 149 T CB -0.651 68.225 68.868 0.013 0.000 0.865 149 T HN 0.247 nan 8.240 nan 0.000 0.496 150 N N 1.955 120.674 118.700 0.030 0.000 2.309 150 N HA -0.006 4.734 4.740 0.000 0.000 0.182 150 N C 1.605 177.127 175.510 0.020 0.000 1.018 150 N CA 1.153 54.220 53.050 0.028 0.000 0.876 150 N CB -0.553 37.953 38.487 0.032 0.000 0.972 150 N HN 0.820 nan 8.380 nan 0.000 0.434 151 I N -4.175 116.405 120.570 0.017 0.000 3.749 151 I HA 0.418 4.588 4.170 0.000 0.000 0.314 151 I C 0.931 177.054 176.117 0.010 0.000 1.267 151 I CA 0.340 61.647 61.300 0.011 0.000 1.169 151 I CB -0.318 37.687 38.000 0.008 0.000 1.009 151 I HN 0.094 nan 8.210 nan 0.000 0.444 152 G N 1.981 110.788 108.800 0.011 0.000 2.141 152 G HA2 -0.254 3.707 3.960 0.000 0.000 0.242 152 G HA3 -0.254 3.707 3.960 0.000 0.000 0.242 152 G C -0.334 174.571 174.900 0.008 0.000 0.982 152 G CA 0.160 45.266 45.100 0.010 0.000 0.662 152 G HN 0.408 nan 8.290 nan 0.000 0.527 153 L N 1.706 122.934 121.223 0.008 0.000 2.276 153 L HA 0.705 5.045 4.340 0.000 0.000 0.286 153 L C -2.006 174.860 176.870 -0.005 0.000 1.024 153 L CA -2.539 52.306 54.840 0.008 0.000 0.826 153 L CB 1.082 43.153 42.059 0.018 0.000 1.211 153 L HN -0.118 nan 8.230 nan 0.000 0.422 154 P HA 0.271 nan 4.420 nan 0.000 0.271 154 P C -0.933 176.338 177.300 -0.048 0.000 1.233 154 P CA 0.044 63.129 63.100 -0.026 0.000 0.789 154 P CB 0.573 32.268 31.700 -0.008 0.000 0.951 155 I N -2.598 117.908 120.570 -0.107 0.000 2.969 155 I HA 0.911 5.081 4.170 0.000 0.000 0.307 155 I C -0.448 175.577 176.117 -0.153 0.000 1.149 155 I CA -1.080 60.123 61.300 -0.162 0.000 1.008 155 I CB 2.527 40.304 38.000 -0.373 0.000 1.232 155 I HN 0.346 nan 8.210 nan 0.000 0.435 156 G N 1.133 109.900 108.800 -0.054 0.000 2.563 156 G HA2 0.676 4.636 3.960 0.000 0.000 0.302 156 G HA3 0.676 4.636 3.960 0.000 0.000 0.302 156 G C -1.710 173.132 174.900 -0.098 0.000 1.301 156 G CA -0.601 44.515 45.100 0.027 0.000 0.965 156 G HN 0.771 nan 8.290 nan 0.000 0.480 157 S N -0.865 114.597 115.700 -0.396 0.000 2.625 157 S HA 0.515 4.985 4.470 0.000 0.000 0.271 157 S C -1.269 172.821 174.600 -0.850 0.000 1.161 157 S CA -0.657 57.167 58.200 -0.626 0.000 0.820 157 S CB 1.899 64.957 63.200 -0.235 0.000 1.137 157 S HN 0.722 nan 8.310 nan 0.000 0.470 158 E N 1.705 121.280 120.200 -1.041 0.000 2.283 158 E HA 0.251 4.601 4.350 0.000 0.000 0.278 158 E C -0.516 175.902 176.600 -0.304 0.000 1.027 158 E CA -0.531 55.506 56.400 -0.605 0.000 0.843 158 E CB 0.499 29.927 29.700 -0.452 0.000 1.062 158 E HN 0.469 nan 8.360 nan 0.000 0.401 159 M N 6.424 125.905 119.600 -0.198 0.000 2.974 159 M HA 0.092 4.572 4.480 0.000 0.000 0.301 159 M C 0.677 176.981 176.300 0.006 0.000 1.409 159 M CA 0.224 55.480 55.300 -0.073 0.000 1.515 159 M CB -0.559 32.014 32.600 -0.046 0.000 1.163 159 M HN 0.719 nan 8.290 nan 0.000 0.520 160 L N 0.826 122.038 121.223 -0.017 0.000 1.970 160 L HA -0.213 4.127 4.340 0.000 0.000 0.212 160 L C 0.654 177.589 176.870 0.109 0.000 1.071 160 L CA 1.516 56.375 54.840 0.031 0.000 0.751 160 L CB -0.439 41.605 42.059 -0.025 0.000 0.889 160 L HN 0.588 nan 8.230 nan 0.000 0.432 161 D N -4.706 115.699 120.400 0.009 0.000 2.732 161 D HA 0.087 4.727 4.640 0.000 0.000 0.292 161 D C 0.475 176.706 176.300 -0.115 0.000 1.135 161 D CA -0.169 53.792 54.000 -0.064 0.000 1.071 161 D CB 0.989 41.777 40.800 -0.021 0.000 1.457 161 D HN -0.170 nan 8.370 nan 0.000 0.547 162 T N -1.439 113.034 114.554 -0.135 0.000 3.118 162 T HA 0.105 4.455 4.350 0.000 0.000 0.260 162 T C 1.157 175.877 174.700 0.034 0.000 1.139 162 T CA 0.851 62.901 62.100 -0.083 0.000 1.085 162 T CB -0.498 68.320 68.868 -0.084 0.000 0.934 162 T HN 0.438 nan 8.240 nan 0.000 0.518 163 I N -0.446 120.153 120.570 0.049 0.000 3.366 163 I HA 0.135 4.305 4.170 0.000 0.000 0.267 163 I C 2.581 178.803 176.117 0.175 0.000 1.149 163 I CA 0.322 61.686 61.300 0.108 0.000 1.436 163 I CB -0.503 37.571 38.000 0.124 0.000 1.379 163 I HN 0.150 nan 8.210 nan 0.000 0.460 164 S N 1.698 117.485 115.700 0.146 0.000 2.389 164 S HA -0.160 4.310 4.470 0.000 0.000 0.231 164 S C -0.473 174.243 174.600 0.193 0.000 1.052 164 S CA 2.160 60.459 58.200 0.164 0.000 1.053 164 S CB -1.077 62.135 63.200 0.020 0.000 0.886 164 S HN 0.151 nan 8.310 nan 0.000 0.456 165 P HA -0.062 nan 4.420 nan 0.000 0.219 165 P C 1.366 178.732 177.300 0.109 0.000 1.146 165 P CA 0.909 64.083 63.100 0.123 0.000 0.808 165 P CB -0.116 31.648 31.700 0.106 0.000 0.779 166 Q N -1.979 117.858 119.800 0.062 0.000 2.364 166 Q HA -0.140 4.200 4.340 0.000 0.000 0.209 166 Q C 1.243 177.132 176.000 -0.185 0.000 0.977 166 Q CA 1.331 57.087 55.803 -0.077 0.000 0.885 166 Q CB -0.408 28.230 28.738 -0.167 0.000 0.941 166 Q HN 0.489 nan 8.270 nan 0.000 0.464 167 Y N -1.311 118.978 120.300 -0.018 0.000 2.497 167 Y HA 0.097 4.647 4.550 0.000 0.000 0.265 167 Y C 1.704 177.578 175.900 -0.043 0.000 1.111 167 Y CA 0.425 58.500 58.100 -0.042 0.000 1.288 167 Y CB 0.627 39.043 38.460 -0.073 0.000 1.082 167 Y HN -0.033 nan 8.280 nan 0.000 0.536 168 L N -2.348 118.949 121.223 0.124 0.000 3.174 168 L HA 0.393 4.733 4.340 0.000 0.000 0.283 168 L C 2.129 179.133 176.870 0.224 0.000 1.187 168 L CA 0.421 55.336 54.840 0.124 0.000 1.018 168 L CB -0.204 41.845 42.059 -0.016 0.000 1.433 168 L HN -0.046 nan 8.230 nan 0.000 0.593 169 A N 1.576 124.522 122.820 0.210 0.000 1.997 169 A HA -0.271 4.049 4.320 0.000 0.000 0.221 169 A C 1.951 179.715 177.584 0.301 0.000 1.172 169 A CA 2.269 54.495 52.037 0.315 0.000 0.645 169 A CB -0.567 18.586 19.000 0.255 0.000 0.813 169 A HN 0.647 nan 8.150 nan 0.000 0.454 170 D N -0.333 120.181 120.400 0.189 0.000 2.312 170 D HA -0.064 4.577 4.640 0.000 0.000 0.211 170 D C 1.329 177.711 176.300 0.137 0.000 0.964 170 D CA 0.810 54.901 54.000 0.152 0.000 0.877 170 D CB -0.259 40.599 40.800 0.097 0.000 0.924 170 D HN 0.526 nan 8.370 nan 0.000 0.515 171 L N 0.513 121.824 121.223 0.148 0.000 2.693 171 L HA 0.214 4.554 4.340 0.000 0.000 0.235 171 L C 0.126 176.990 176.870 -0.010 0.000 1.127 171 L CA -0.231 54.670 54.840 0.103 0.000 0.914 171 L CB 1.256 43.426 42.059 0.185 0.000 1.193 171 L HN -0.204 nan 8.230 nan 0.000 0.502 172 V N -0.374 119.504 119.914 -0.060 0.000 2.394 172 V HA 0.178 4.298 4.120 0.000 0.000 0.282 172 V C 0.969 176.804 176.094 -0.432 0.000 1.031 172 V CA 0.154 62.243 62.300 -0.351 0.000 0.881 172 V CB 1.674 33.155 31.823 -0.570 0.000 0.982 172 V HN 0.144 nan 8.190 nan 0.000 0.451 173 S N 3.916 119.439 115.700 -0.294 0.000 2.486 173 S HA 0.229 4.699 4.470 0.000 0.000 0.220 173 S C -0.017 174.546 174.600 -0.062 0.000 1.011 173 S CA 0.361 58.499 58.200 -0.102 0.000 0.921 173 S CB 0.114 63.316 63.200 0.003 0.000 0.785 173 S HN 0.644 nan 8.310 nan 0.000 0.517 174 F N 0.828 120.545 119.950 -0.389 0.000 2.581 174 F HA 0.692 5.219 4.527 0.000 0.000 0.311 174 F C -0.481 175.125 175.800 -0.323 0.000 1.113 174 F CA -0.894 56.981 58.000 -0.208 0.000 0.935 174 F CB 1.107 40.095 39.000 -0.020 0.000 1.232 174 F HN -0.060 nan 8.300 nan 0.000 0.445 175 G N 2.992 111.158 108.800 -1.057 0.000 2.566 175 G HA2 0.741 4.702 3.960 0.000 0.000 0.311 175 G HA3 0.741 4.702 3.960 0.000 0.000 0.311 175 G C -2.007 172.217 174.900 -1.126 0.000 1.322 175 G CA -0.654 43.891 45.100 -0.924 0.000 0.969 175 G HN 1.035 nan 8.290 nan 0.000 0.490 176 A N 2.287 124.585 122.820 -0.869 0.000 2.355 176 A HA 0.720 5.041 4.320 0.000 0.000 0.317 176 A C -0.479 176.931 177.584 -0.290 0.000 1.094 176 A CA -0.627 51.155 52.037 -0.426 0.000 0.764 176 A CB 1.039 20.023 19.000 -0.027 0.000 1.230 176 A HN 0.568 nan 8.150 nan 0.000 0.448 177 I N 3.372 123.766 120.570 -0.293 0.000 2.310 177 I HA 0.221 4.391 4.170 0.000 0.000 0.287 177 I C 1.240 177.326 176.117 -0.051 0.000 1.073 177 I CA -0.032 61.153 61.300 -0.191 0.000 1.216 177 I CB 0.118 37.953 38.000 -0.274 0.000 1.415 177 I HN 0.818 nan 8.210 nan 0.000 0.480 178 G N 4.104 112.880 108.800 -0.040 0.000 2.568 178 G HA2 0.114 4.074 3.960 0.000 0.000 0.231 178 G HA3 0.114 4.074 3.960 0.000 0.000 0.231 178 G C 1.161 176.057 174.900 -0.007 0.000 1.261 178 G CA 0.298 45.395 45.100 -0.006 0.000 0.855 178 G HN 0.793 nan 8.290 nan 0.000 0.576 179 A N 1.947 124.776 122.820 0.014 0.000 1.940 179 A HA -0.202 4.118 4.320 0.000 0.000 0.221 179 A C 2.432 180.008 177.584 -0.013 0.000 1.190 179 A CA 1.918 53.966 52.037 0.019 0.000 0.647 179 A CB -0.303 18.711 19.000 0.023 0.000 0.821 179 A HN 0.718 nan 8.150 nan 0.000 0.457 180 R N -1.022 119.451 120.500 -0.045 0.000 2.280 180 R HA -0.022 4.318 4.340 0.000 0.000 0.207 180 R C 1.296 177.530 176.300 -0.110 0.000 1.043 180 R CA 1.390 57.452 56.100 -0.064 0.000 1.006 180 R CB -0.139 30.123 30.300 -0.064 0.000 0.885 180 R HN 0.751 nan 8.270 nan 0.000 0.467 181 T N -4.897 109.563 114.554 -0.157 0.000 3.003 181 T HA 0.092 4.442 4.350 0.000 0.000 0.261 181 T C 1.529 176.149 174.700 -0.133 0.000 1.003 181 T CA -0.138 61.790 62.100 -0.287 0.000 0.917 181 T CB 0.540 68.949 68.868 -0.765 0.000 1.084 181 T HN -0.132 nan 8.240 nan 0.000 0.522 182 T N 2.761 117.314 114.554 -0.002 0.000 2.822 182 T HA -0.108 4.242 4.350 0.000 0.000 0.270 182 T C 1.597 176.290 174.700 -0.011 0.000 1.064 182 T CA 1.521 63.685 62.100 0.106 0.000 1.131 182 T CB -0.244 68.697 68.868 0.121 0.000 0.858 182 T HN 0.560 nan 8.240 nan 0.000 0.483 183 E N 0.592 120.772 120.200 -0.033 0.000 2.442 183 E HA 0.102 4.453 4.350 0.000 0.000 0.195 183 E C 0.808 177.386 176.600 -0.037 0.000 1.030 183 E CA -0.231 56.140 56.400 -0.048 0.000 0.869 183 E CB 0.218 29.895 29.700 -0.038 0.000 0.857 183 E HN 0.176 nan 8.360 nan 0.000 0.505 184 S N 1.276 116.966 115.700 -0.017 0.000 2.481 184 S HA -0.060 4.410 4.470 0.000 0.000 0.282 184 S C 1.001 175.621 174.600 0.033 0.000 1.243 184 S CA -0.286 57.934 58.200 0.034 0.000 1.078 184 S CB 0.901 64.169 63.200 0.112 0.000 0.916 184 S HN 0.096 nan 8.310 nan 0.000 0.495 185 Q N 4.697 124.486 119.800 -0.019 0.000 2.112 185 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 185 Q C 1.672 177.598 176.000 -0.123 0.000 0.987 185 Q CA 2.037 57.792 55.803 -0.080 0.000 0.858 185 Q CB -0.564 28.134 28.738 -0.068 0.000 0.905 185 Q HN 0.811 nan 8.270 nan 0.000 0.420 186 L N -0.269 120.904 121.223 -0.082 0.000 2.042 186 L HA -0.196 4.145 4.340 0.000 0.000 0.210 186 L C 1.748 178.433 176.870 -0.309 0.000 1.076 186 L CA 2.174 56.894 54.840 -0.200 0.000 0.749 186 L CB -0.613 41.360 42.059 -0.142 0.000 0.893 186 L HN 0.388 nan 8.230 nan 0.000 0.432 187 H N -1.555 117.430 119.070 -0.142 0.000 2.529 187 H HA 0.086 4.642 4.556 0.000 0.000 0.277 187 H C 2.235 177.548 175.328 -0.025 0.000 0.999 187 H CA 0.851 56.845 56.048 -0.089 0.000 1.256 187 H CB 0.050 29.808 29.762 -0.008 0.000 1.402 187 H HN 0.283 nan 8.280 nan 0.000 0.566 188 R N 0.409 120.928 120.500 0.032 0.000 2.075 188 R HA -0.046 4.294 4.340 0.000 0.000 0.226 188 R C 1.805 178.021 176.300 -0.141 0.000 1.114 188 R CA 1.163 57.269 56.100 0.010 0.000 0.972 188 R CB 0.073 30.294 30.300 -0.133 0.000 0.869 188 R HN 0.475 nan 8.270 nan 0.000 0.437 189 E N 0.837 120.812 120.200 -0.376 0.000 2.077 189 E HA -0.205 4.145 4.350 0.000 0.000 0.193 189 E C 1.956 178.336 176.600 -0.367 0.000 0.989 189 E CA 0.953 57.077 56.400 -0.459 0.000 0.800 189 E CB -0.131 29.240 29.700 -0.550 0.000 0.746 189 E HN 0.114 nan 8.360 nan 0.000 0.452 190 L N 1.145 122.055 121.223 -0.523 0.000 2.046 190 L HA -0.127 4.213 4.340 0.000 0.000 0.208 190 L C 2.250 179.053 176.870 -0.112 0.000 1.077 190 L CA 2.014 56.615 54.840 -0.397 0.000 0.747 190 L CB -0.487 41.340 42.059 -0.386 0.000 0.896 190 L HN 0.034 nan 8.230 nan 0.000 0.432 191 A N -0.743 122.051 122.820 -0.043 0.000 1.933 191 A HA -0.190 4.131 4.320 0.000 0.000 0.218 191 A C 2.414 180.027 177.584 0.048 0.000 1.175 191 A CA 1.671 53.712 52.037 0.008 0.000 0.628 191 A CB -1.145 17.936 19.000 0.134 0.000 0.814 191 A HN 0.681 nan 8.150 nan 0.000 0.444 192 S N -1.099 114.674 115.700 0.121 0.000 2.547 192 S HA 0.161 4.631 4.470 0.000 0.000 0.235 192 S C 1.314 175.991 174.600 0.129 0.000 0.980 192 S CA 1.102 59.408 58.200 0.177 0.000 0.941 192 S CB -0.332 63.086 63.200 0.364 0.000 0.763 192 S HN 0.758 nan 8.310 nan 0.000 0.532 193 G N 0.288 109.145 108.800 0.095 0.000 3.528 193 G HA2 0.440 4.400 3.960 0.000 0.000 0.266 193 G HA3 0.440 4.400 3.960 0.000 0.000 0.266 193 G C 0.013 174.875 174.900 -0.064 0.000 1.004 193 G CA -0.495 44.647 45.100 0.069 0.000 0.853 193 G HN 0.414 nan 8.290 nan 0.000 0.501 194 L N 1.084 122.193 121.223 -0.190 0.000 2.375 194 L HA 0.272 4.612 4.340 0.000 0.000 0.271 194 L C 0.896 177.432 176.870 -0.557 0.000 1.107 194 L CA -0.455 54.084 54.840 -0.501 0.000 0.806 194 L CB 1.715 43.308 42.059 -0.776 0.000 1.146 194 L HN -0.041 nan 8.230 nan 0.000 0.447 195 S N 2.410 117.715 115.700 -0.658 0.000 2.763 195 S HA 0.263 4.733 4.470 0.000 0.000 0.237 195 S C -0.498 174.024 174.600 -0.131 0.000 0.966 195 S CA -0.184 57.844 58.200 -0.287 0.000 1.017 195 S CB -0.832 62.328 63.200 -0.066 0.000 0.780 195 S HN 0.450 nan 8.310 nan 0.000 0.476 196 F N -2.369 117.640 119.950 0.098 0.000 2.817 196 F HA 0.629 5.156 4.527 0.000 0.000 0.317 196 F C -3.540 172.374 175.800 0.189 0.000 1.168 196 F CA -3.317 54.772 58.000 0.148 0.000 0.911 196 F CB -0.163 38.905 39.000 0.112 0.000 1.337 196 F HN -0.333 nan 8.300 nan 0.000 0.464 197 P HA 0.316 nan 4.420 nan 0.000 0.268 197 P C -1.013 176.584 177.300 0.495 0.000 1.204 197 P CA -0.150 63.283 63.100 0.555 0.000 0.768 197 P CB 1.103 33.163 31.700 0.601 0.000 0.842 198 V N 3.330 123.380 119.914 0.227 0.000 2.487 198 V HA 0.626 4.747 4.120 0.000 0.000 0.298 198 V C 0.635 176.394 176.094 -0.559 0.000 1.028 198 V CA -0.487 61.730 62.300 -0.138 0.000 0.860 198 V CB 1.880 33.535 31.823 -0.280 0.000 0.991 198 V HN 0.694 nan 8.190 nan 0.000 0.427 199 G N 3.336 111.760 108.800 -0.626 0.000 2.335 199 G HA2 0.629 4.589 3.960 0.000 0.000 0.316 199 G HA3 0.629 4.589 3.960 0.000 0.000 0.316 199 G C -1.147 173.449 174.900 -0.507 0.000 1.129 199 G CA -0.257 44.303 45.100 -0.900 0.000 0.899 199 G HN 0.411 nan 8.290 nan 0.000 0.448 200 F N 1.994 121.823 119.950 -0.201 0.000 2.385 200 F HA 0.363 4.890 4.527 0.001 0.000 0.360 200 F C 1.027 176.826 175.800 -0.002 0.000 1.122 200 F CA -0.602 57.359 58.000 -0.065 0.000 1.090 200 F CB 1.767 40.741 39.000 -0.043 0.000 1.150 200 F HN 0.179 nan 8.300 nan 0.000 0.472 201 K N 3.639 124.150 120.400 0.186 0.000 2.202 201 K HA 0.136 4.456 4.320 0.000 0.000 0.264 201 K C 0.351 177.037 176.600 0.145 0.000 1.010 201 K CA -0.627 55.757 56.287 0.161 0.000 0.940 201 K CB 0.612 33.196 32.500 0.140 0.000 0.983 201 K HN 0.688 nan 8.250 nan 0.000 0.475 202 N N 0.177 118.953 118.700 0.127 0.000 2.326 202 N HA 0.003 4.743 4.740 0.000 0.000 0.239 202 N C 0.317 175.871 175.510 0.073 0.000 1.301 202 N CA -0.463 52.644 53.050 0.094 0.000 0.909 202 N CB 0.279 38.821 38.487 0.091 0.000 1.156 202 N HN 0.538 nan 8.380 nan 0.000 0.462 203 G N -0.891 107.939 108.800 0.050 0.000 2.630 203 G HA2 0.031 3.991 3.960 0.000 0.000 0.236 203 G HA3 0.031 3.991 3.960 0.000 0.000 0.236 203 G C 1.222 176.145 174.900 0.038 0.000 1.248 203 G CA 0.127 45.247 45.100 0.034 0.000 0.844 203 G HN 0.734 nan 8.290 nan 0.000 0.588 204 T N -1.583 112.987 114.554 0.027 0.000 3.051 204 T HA -0.108 4.242 4.350 0.000 0.000 0.269 204 T C 1.300 176.018 174.700 0.030 0.000 1.127 204 T CA 1.322 63.440 62.100 0.029 0.000 1.107 204 T CB -0.048 68.829 68.868 0.015 0.000 0.898 204 T HN 0.586 nan 8.240 nan 0.000 0.517 205 D N 0.666 121.081 120.400 0.026 0.000 2.325 205 D HA 0.255 4.896 4.640 0.000 0.000 0.225 205 D C 1.597 177.914 176.300 0.029 0.000 1.096 205 D CA 0.293 54.307 54.000 0.023 0.000 0.844 205 D CB -0.686 40.123 40.800 0.016 0.000 0.925 205 D HN 0.497 nan 8.370 nan 0.000 0.513 206 G N 0.039 108.862 108.800 0.039 0.000 2.179 206 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 206 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 206 G C 0.467 175.392 174.900 0.041 0.000 0.977 206 G CA 0.536 45.663 45.100 0.044 0.000 0.641 206 G HN 0.592 nan 8.290 nan 0.000 0.533 207 T N 0.054 114.629 114.554 0.034 0.000 2.899 207 T HA 0.672 5.022 4.350 0.000 0.000 0.284 207 T C 1.577 176.299 174.700 0.038 0.000 1.004 207 T CA -0.214 61.904 62.100 0.031 0.000 1.043 207 T CB 1.816 70.696 68.868 0.020 0.000 1.013 207 T HN 0.182 nan 8.240 nan 0.000 0.518 208 L N 0.596 121.841 121.223 0.037 0.000 2.556 208 L HA 0.140 4.481 4.340 0.000 0.000 0.226 208 L C 1.879 178.765 176.870 0.027 0.000 1.089 208 L CA -0.038 54.828 54.840 0.044 0.000 0.864 208 L CB -0.606 41.486 42.059 0.055 0.000 1.067 208 L HN 0.512 nan 8.230 nan 0.000 0.477 209 N N 1.404 120.113 118.700 0.016 0.000 2.037 209 N HA -0.218 4.522 4.740 0.000 0.000 0.196 209 N C 1.948 177.448 175.510 -0.017 0.000 1.034 209 N CA 1.976 55.027 53.050 0.002 0.000 0.861 209 N CB -0.792 37.695 38.487 -0.000 0.000 1.039 209 N HN 0.316 nan 8.380 nan 0.000 0.427 210 V N -1.932 117.971 119.914 -0.019 0.000 2.407 210 V HA -0.066 4.054 4.120 0.000 0.000 0.248 210 V C 2.086 178.132 176.094 -0.080 0.000 1.055 210 V CA 1.827 64.100 62.300 -0.046 0.000 1.049 210 V CB -1.255 30.550 31.823 -0.030 0.000 0.662 210 V HN 0.322 nan 8.190 nan 0.000 0.455 211 A N 0.004 122.803 122.820 -0.034 0.000 1.968 211 A HA 0.034 4.354 4.320 0.000 0.000 0.217 211 A C 2.333 179.873 177.584 -0.074 0.000 1.169 211 A CA 1.683 53.700 52.037 -0.033 0.000 0.638 211 A CB -0.611 18.439 19.000 0.084 0.000 0.812 211 A HN 0.423 nan 8.150 nan 0.000 0.446 212 V N 0.721 120.617 119.914 -0.029 0.000 2.358 212 V HA -0.200 3.921 4.120 0.000 0.000 0.246 212 V C 2.032 178.088 176.094 -0.063 0.000 1.047 212 V CA 2.177 64.469 62.300 -0.013 0.000 1.035 212 V CB -0.680 31.152 31.823 0.014 0.000 0.658 212 V HN 0.508 nan 8.190 nan 0.000 0.452 213 D N 0.578 120.925 120.400 -0.090 0.000 2.144 213 D HA -0.115 4.526 4.640 0.000 0.000 0.199 213 D C 2.221 178.401 176.300 -0.199 0.000 0.984 213 D CA 1.529 55.464 54.000 -0.108 0.000 0.834 213 D CB -0.278 40.465 40.800 -0.094 0.000 0.955 213 D HN 0.446 nan 8.370 nan 0.000 0.465 214 A N 0.698 123.298 122.820 -0.366 0.000 1.877 214 A HA -0.202 4.119 4.320 0.000 0.000 0.216 214 A C 2.570 179.747 177.584 -0.678 0.000 1.186 214 A CA 1.411 52.995 52.037 -0.755 0.000 0.620 214 A CB -1.016 17.097 19.000 -1.478 0.000 0.822 214 A HN 0.349 nan 8.150 nan 0.000 0.443 215 C N -0.664 118.384 119.300 -0.420 0.000 2.429 215 C HA -0.121 4.339 4.460 0.000 0.000 0.277 215 C C 2.939 177.953 174.990 0.041 0.000 1.262 215 C CA 1.108 60.105 59.018 -0.036 0.000 1.733 215 C CB -1.218 26.582 27.740 0.099 0.000 2.010 215 C HN 0.613 nan 8.230 nan 0.000 0.483 216 Q N 0.897 120.703 119.800 0.011 0.000 2.020 216 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 216 Q C 2.584 178.672 176.000 0.145 0.000 0.982 216 Q CA 2.003 57.857 55.803 0.084 0.000 0.838 216 Q CB -0.782 27.982 28.738 0.043 0.000 0.899 216 Q HN 0.737 nan 8.270 nan 0.000 0.423 217 A N 1.426 124.271 122.820 0.042 0.000 1.877 217 A HA -0.077 4.243 4.320 0.000 0.000 0.216 217 A C 2.344 180.103 177.584 0.292 0.000 1.186 217 A CA 1.899 53.995 52.037 0.100 0.000 0.620 217 A CB -0.763 18.227 19.000 -0.017 0.000 0.822 217 A HN 0.386 nan 8.150 nan 0.000 0.443 218 A N -0.533 122.396 122.820 0.182 0.000 2.178 218 A HA 0.234 4.554 4.320 0.000 0.000 0.218 218 A C 2.214 179.950 177.584 0.253 0.000 1.157 218 A CA 1.687 53.880 52.037 0.259 0.000 0.689 218 A CB -0.673 18.521 19.000 0.324 0.000 0.787 218 A HN 1.025 nan 8.150 nan 0.000 0.465 219 A N -1.131 121.833 122.820 0.240 0.000 2.119 219 A HA 0.198 4.519 4.320 0.000 0.000 0.216 219 A C 0.968 178.594 177.584 0.069 0.000 1.152 219 A CA 0.415 52.538 52.037 0.143 0.000 0.708 219 A CB -0.335 18.732 19.000 0.112 0.000 0.805 219 A HN 0.598 nan 8.150 nan 0.000 0.460 220 H N -0.838 118.244 119.070 0.020 0.000 2.505 220 H HA 0.488 5.044 4.556 0.000 0.000 0.358 220 H C 0.426 175.631 175.328 -0.205 0.000 1.304 220 H CA 0.124 56.104 56.048 -0.114 0.000 1.393 220 H CB 0.696 30.337 29.762 -0.202 0.000 1.591 220 H HN 0.147 nan 8.280 nan 0.000 0.595 221 S N 0.747 116.368 115.700 -0.132 0.000 2.525 221 S HA 0.236 4.706 4.470 0.000 0.000 0.278 221 S C -0.921 173.503 174.600 -0.292 0.000 1.234 221 S CA -0.573 57.561 58.200 -0.111 0.000 1.058 221 S CB -0.036 63.135 63.200 -0.048 0.000 0.983 221 S HN 0.522 nan 8.310 nan 0.000 0.495 222 H N 2.476 121.667 119.070 0.203 0.000 2.797 222 H HA 0.374 4.930 4.556 0.000 0.000 0.372 222 H C -0.848 174.704 175.328 0.372 0.000 1.168 222 H CA -0.589 55.610 56.048 0.252 0.000 1.163 222 H CB 1.458 31.380 29.762 0.268 0.000 1.778 222 H HN 0.725 nan 8.280 nan 0.000 0.551 223 H N 2.040 121.278 119.070 0.280 0.000 2.792 223 H HA 0.191 4.748 4.556 0.001 0.000 0.298 223 H C -0.743 174.708 175.328 0.206 0.000 1.042 223 H CA -0.388 55.741 56.048 0.135 0.000 1.300 223 H CB 0.666 30.469 29.762 0.068 0.000 1.431 223 H HN 0.386 nan 8.280 nan 0.000 0.496 224 F N 0.640 120.633 119.950 0.071 0.000 2.740 224 F HA 0.653 5.180 4.527 0.000 0.000 0.357 224 F C -1.014 174.774 175.800 -0.020 0.000 1.141 224 F CA -1.540 56.476 58.000 0.027 0.000 1.044 224 F CB 1.347 40.354 39.000 0.012 0.000 1.430 224 F HN 0.066 nan 8.300 nan 0.000 0.518 225 M N 1.954 121.701 119.600 0.246 0.000 2.167 225 M HA 0.617 5.097 4.480 0.000 0.000 0.333 225 M C -0.245 176.168 176.300 0.187 0.000 1.030 225 M CA -0.105 55.245 55.300 0.083 0.000 0.963 225 M CB 1.234 33.877 32.600 0.072 0.000 1.589 225 M HN 1.057 nan 8.290 nan 0.000 0.431 226 S N 2.340 118.061 115.700 0.035 0.000 2.900 226 S HA 0.905 5.375 4.470 0.000 0.000 0.320 226 S C -0.605 174.005 174.600 0.016 0.000 1.130 226 S CA -0.709 57.548 58.200 0.095 0.000 0.863 226 S CB 1.143 64.419 63.200 0.127 0.000 1.295 226 S HN 0.654 nan 8.310 nan 0.000 0.596 227 V N 0.283 120.207 119.914 0.016 0.000 2.715 227 V HA 0.883 5.003 4.120 0.000 0.000 0.310 227 V C 0.261 176.329 176.094 -0.042 0.000 1.054 227 V CA 0.231 62.527 62.300 -0.007 0.000 0.928 227 V CB 0.851 32.683 31.823 0.015 0.000 1.007 227 V HN 1.295 nan 8.190 nan 0.000 0.437 228 T N 1.280 115.808 114.554 -0.045 0.000 2.729 228 T HA 0.339 4.690 4.350 0.000 0.000 0.298 228 T C 0.957 175.596 174.700 -0.102 0.000 1.013 228 T CA -0.289 61.775 62.100 -0.060 0.000 0.957 228 T CB 0.468 69.324 68.868 -0.020 0.000 1.130 228 T HN 0.715 nan 8.240 nan 0.000 0.526 229 K N -0.151 120.163 120.400 -0.143 0.000 2.280 229 K HA -0.088 4.232 4.320 0.000 0.000 0.202 229 K C 1.545 177.958 176.600 -0.311 0.000 1.047 229 K CA 1.080 57.213 56.287 -0.257 0.000 0.942 229 K CB -0.354 31.974 32.500 -0.288 0.000 0.739 229 K HN 0.610 nan 8.250 nan 0.000 0.457 230 H N -0.555 118.466 119.070 -0.083 0.000 2.524 230 H HA 0.107 4.663 4.556 0.000 0.000 0.280 230 H C 0.906 176.206 175.328 -0.047 0.000 1.018 230 H CA 0.689 56.701 56.048 -0.060 0.000 1.165 230 H CB 0.392 30.127 29.762 -0.044 0.000 1.411 230 H HN 0.382 nan 8.280 nan 0.000 0.569 231 G N 0.957 109.768 108.800 0.019 0.000 2.148 231 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 231 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 231 G C 0.171 175.091 174.900 0.033 0.000 0.981 231 G CA 0.501 45.618 45.100 0.029 0.000 0.670 231 G HN 0.236 nan 8.290 nan 0.000 0.528 232 V N 0.333 120.264 119.914 0.028 0.000 2.630 232 V HA 0.828 4.948 4.120 0.000 0.000 0.305 232 V C 0.880 176.972 176.094 -0.003 0.000 1.046 232 V CA -0.547 61.760 62.300 0.011 0.000 0.934 232 V CB 1.730 33.557 31.823 0.007 0.000 1.003 232 V HN 1.119 nan 8.190 nan 0.000 0.451 233 A N 2.804 125.620 122.820 -0.006 0.000 2.401 233 A HA 0.801 5.121 4.320 0.000 0.000 0.259 233 A C 0.241 177.806 177.584 -0.032 0.000 1.103 233 A CA 0.425 52.455 52.037 -0.012 0.000 0.789 233 A CB 0.201 19.198 19.000 -0.004 0.000 1.035 233 A HN 1.613 nan 8.150 nan 0.000 0.491 234 A N 2.028 124.816 122.820 -0.053 0.000 2.609 234 A HA 0.666 4.987 4.320 0.000 0.000 0.291 234 A C -0.711 176.793 177.584 -0.134 0.000 1.096 234 A CA -0.629 51.357 52.037 -0.085 0.000 0.684 234 A CB 0.683 19.629 19.000 -0.091 0.000 1.282 234 A HN 0.749 nan 8.150 nan 0.000 0.412 235 I N 2.278 122.753 120.570 -0.159 0.000 2.308 235 I HA 0.212 4.383 4.170 0.000 0.000 0.293 235 I C 0.146 176.043 176.117 -0.367 0.000 1.078 235 I CA 0.162 61.322 61.300 -0.234 0.000 1.292 235 I CB 0.817 38.696 38.000 -0.203 0.000 1.423 235 I HN 0.558 nan 8.210 nan 0.000 0.493 236 T N 4.422 118.660 114.554 -0.527 0.000 2.909 236 T HA 0.302 4.653 4.350 0.000 0.000 0.289 236 T C 0.213 174.539 174.700 -0.623 0.000 1.005 236 T CA -0.281 61.432 62.100 -0.644 0.000 1.084 236 T CB 1.062 69.291 68.868 -1.066 0.000 0.975 236 T HN 0.481 nan 8.240 nan 0.000 0.509 237 T N 2.782 117.096 114.554 -0.400 0.000 2.847 237 T HA 0.497 4.848 4.350 0.000 0.000 0.291 237 T C 0.352 175.035 174.700 -0.028 0.000 0.998 237 T CA -0.902 61.093 62.100 -0.175 0.000 0.967 237 T CB 1.061 69.862 68.868 -0.112 0.000 0.954 237 T HN 0.773 nan 8.240 nan 0.000 0.441 238 T N 0.220 114.833 114.554 0.099 0.000 2.918 238 T HA 0.450 4.800 4.350 0.000 0.000 0.283 238 T C 1.156 175.903 174.700 0.078 0.000 1.001 238 T CA -0.890 61.279 62.100 0.114 0.000 1.041 238 T CB 1.930 70.943 68.868 0.241 0.000 1.028 238 T HN 0.515 nan 8.240 nan 0.000 0.511 239 K N 0.470 120.897 120.400 0.044 0.000 2.262 239 K HA 0.343 4.663 4.320 0.000 0.000 0.200 239 K C 0.792 177.395 176.600 0.004 0.000 1.049 239 K CA 0.650 56.944 56.287 0.012 0.000 0.979 239 K CB -0.456 32.038 32.500 -0.008 0.000 0.773 239 K HN 1.157 nan 8.250 nan 0.000 0.474 240 G N 0.980 109.800 108.800 0.034 0.000 2.770 240 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 240 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 240 G C -1.737 173.168 174.900 0.009 0.000 1.180 240 G CA -0.731 44.392 45.100 0.038 0.000 0.767 240 G HN 0.247 nan 8.290 nan 0.000 0.646 241 N N 0.909 119.633 118.700 0.040 0.000 2.443 241 N HA 0.359 5.099 4.740 0.000 0.000 0.269 241 N C 1.104 176.621 175.510 0.012 0.000 0.985 241 N CA -0.327 52.721 53.050 -0.004 0.000 0.921 241 N CB 1.481 39.993 38.487 0.042 0.000 1.195 241 N HN 0.722 nan 8.380 nan 0.000 0.492 242 E N 2.796 122.934 120.200 -0.103 0.000 2.474 242 E HA -0.021 4.329 4.350 0.000 0.000 0.195 242 E C -0.451 176.256 176.600 0.178 0.000 1.039 242 E CA 0.394 56.793 56.400 -0.002 0.000 0.881 242 E CB -0.428 29.250 29.700 -0.037 0.000 0.970 242 E HN 0.654 nan 8.360 nan 0.000 0.486 243 H N 0.101 119.271 119.070 0.167 0.000 2.539 243 H HA 0.334 4.890 4.556 0.000 0.000 0.293 243 H C -0.617 174.906 175.328 0.325 0.000 1.156 243 H CA -0.810 55.376 56.048 0.231 0.000 1.012 243 H CB 0.086 29.976 29.762 0.213 0.000 1.600 243 H HN 0.072 nan 8.280 nan 0.000 0.538 244 C N 2.126 121.667 119.300 0.401 0.000 2.303 244 C HA 0.430 4.890 4.460 0.000 0.000 0.326 244 C C -0.007 175.236 174.990 0.421 0.000 1.285 244 C CA -0.836 58.390 59.018 0.347 0.000 1.675 244 C CB -1.150 26.823 27.740 0.389 0.000 2.289 244 C HN 0.554 nan 8.230 nan 0.000 0.512 245 F N 1.172 121.288 119.950 0.277 0.000 2.654 245 F HA 0.891 5.418 4.527 0.000 0.000 0.334 245 F C -0.649 175.306 175.800 0.259 0.000 1.078 245 F CA -1.461 56.674 58.000 0.225 0.000 0.986 245 F CB 0.214 39.311 39.000 0.160 0.000 1.362 245 F HN 0.196 nan 8.300 nan 0.000 0.498 246 V N 2.246 122.405 119.914 0.408 0.000 2.539 246 V HA 0.426 4.547 4.120 0.000 0.000 0.292 246 V C -0.062 176.228 176.094 0.327 0.000 1.045 246 V CA -0.684 61.787 62.300 0.285 0.000 0.945 246 V CB 1.530 33.483 31.823 0.217 0.000 0.993 246 V HN 0.603 nan 8.190 nan 0.000 0.464 247 I N 5.177 125.893 120.570 0.243 0.000 2.406 247 I HA 0.406 4.576 4.170 0.000 0.000 0.290 247 I C -0.613 175.621 176.117 0.196 0.000 0.999 247 I CA -0.477 60.969 61.300 0.244 0.000 1.124 247 I CB 1.704 39.839 38.000 0.226 0.000 1.289 247 I HN 0.332 nan 8.210 nan 0.000 0.441 248 L N 7.119 128.454 121.223 0.187 0.000 2.265 248 L HA 0.401 4.741 4.340 0.000 0.000 0.288 248 L C 0.380 177.357 176.870 0.178 0.000 1.058 248 L CA -0.404 54.537 54.840 0.168 0.000 0.809 248 L CB 0.595 42.751 42.059 0.162 0.000 1.179 248 L HN 0.686 nan 8.230 nan 0.000 0.429 249 R N 1.317 121.920 120.500 0.172 0.000 2.592 249 R HA 0.511 4.851 4.340 0.000 0.000 0.439 249 R C 0.271 176.677 176.300 0.176 0.000 0.995 249 R CA -0.114 56.097 56.100 0.186 0.000 1.141 249 R CB 0.228 30.663 30.300 0.225 0.000 1.495 249 R HN 0.652 nan 8.270 nan 0.000 0.579 250 G N -0.763 108.132 108.800 0.159 0.000 2.681 250 G HA2 0.281 4.241 3.960 0.000 0.000 0.220 250 G HA3 0.281 4.241 3.960 0.000 0.000 0.220 250 G C 0.105 175.068 174.900 0.105 0.000 1.353 250 G CA -0.139 45.043 45.100 0.137 0.000 0.872 250 G HN 1.185 nan 8.290 nan 0.000 0.557 251 G N -1.840 107.012 108.800 0.086 0.000 2.356 251 G HA2 0.552 4.512 3.960 0.000 0.000 0.288 251 G HA3 0.552 4.512 3.960 0.000 0.000 0.288 251 G C -0.251 174.679 174.900 0.049 0.000 1.302 251 G CA 0.186 45.325 45.100 0.065 0.000 0.887 251 G HN 0.895 nan 8.290 nan 0.000 0.521 255 T N -0.684 113.892 114.554 0.037 0.000 2.734 255 T HA 0.399 4.750 4.350 0.000 0.000 0.314 255 T C 0.440 175.144 174.700 0.008 0.000 1.057 255 T CA 0.922 63.068 62.100 0.077 0.000 1.047 255 T CB 0.945 69.883 68.868 0.118 0.000 0.991 255 T HN 1.456 nan 8.240 nan 0.000 0.540 256 N N -0.730 118.009 118.700 0.065 0.000 2.527 256 N HA 0.055 4.796 4.740 0.000 0.000 0.279 256 N C -0.316 175.239 175.510 0.074 0.000 1.571 256 N CA -0.733 52.328 53.050 0.019 0.000 0.858 256 N CB -0.913 37.611 38.487 0.062 0.000 1.422 256 N HN 0.876 nan 8.380 nan 0.000 0.491 257 Y N -1.132 119.179 120.300 0.020 0.000 2.485 257 Y HA 0.410 4.960 4.550 0.000 0.000 0.260 257 Y C -0.317 175.581 175.900 -0.004 0.000 1.173 257 Y CA -1.163 56.946 58.100 0.014 0.000 1.252 257 Y CB -0.029 38.427 38.460 -0.006 0.000 1.123 257 Y HN 0.018 nan 8.280 nan 0.000 0.524 258 D N 0.786 121.027 120.400 -0.265 0.000 2.225 258 D HA 0.254 4.894 4.640 0.000 0.000 0.249 258 D C 1.170 177.426 176.300 -0.074 0.000 1.052 258 D CA 0.220 54.101 54.000 -0.199 0.000 0.909 258 D CB 2.249 42.872 40.800 -0.295 0.000 1.186 258 D HN 0.212 nan 8.370 nan 0.000 0.431 259 A N 3.054 125.849 122.820 -0.041 0.000 1.929 259 A HA -0.348 3.972 4.320 0.000 0.000 0.221 259 A C 2.097 179.668 177.584 -0.021 0.000 1.211 259 A CA 2.657 54.683 52.037 -0.018 0.000 0.657 259 A CB -0.859 18.131 19.000 -0.016 0.000 0.827 259 A HN 0.799 nan 8.150 nan 0.000 0.462 260 K N -0.745 119.632 120.400 -0.038 0.000 2.063 260 K HA -0.127 4.193 4.320 0.000 0.000 0.208 260 K C 2.232 178.817 176.600 -0.025 0.000 1.048 260 K CA 1.754 58.023 56.287 -0.031 0.000 0.928 260 K CB -0.215 32.260 32.500 -0.041 0.000 0.713 260 K HN 0.442 nan 8.250 nan 0.000 0.442 261 S N 0.109 115.787 115.700 -0.037 0.000 2.371 261 S HA -0.079 4.391 4.470 0.000 0.000 0.224 261 S C 1.890 176.496 174.600 0.010 0.000 1.029 261 S CA 1.131 59.320 58.200 -0.018 0.000 0.978 261 S CB -0.063 63.116 63.200 -0.035 0.000 0.833 261 S HN 0.140 nan 8.310 nan 0.000 0.466 262 V N 2.207 122.131 119.914 0.016 0.000 2.392 262 V HA -0.220 3.900 4.120 0.000 0.000 0.249 262 V C 2.600 178.712 176.094 0.030 0.000 1.059 262 V CA 1.723 64.045 62.300 0.037 0.000 1.051 262 V CB -1.174 30.674 31.823 0.042 0.000 0.658 262 V HN 0.536 nan 8.190 nan 0.000 0.455 263 A N -0.592 122.238 122.820 0.017 0.000 1.930 263 A HA -0.211 4.109 4.320 0.000 0.000 0.217 263 A C 2.194 179.788 177.584 0.018 0.000 1.175 263 A CA 1.667 53.713 52.037 0.015 0.000 0.627 263 A CB -0.393 18.612 19.000 0.007 0.000 0.815 263 A HN 0.616 nan 8.150 nan 0.000 0.443 264 E N -0.295 119.914 120.200 0.016 0.000 2.152 264 E HA -0.045 4.305 4.350 0.000 0.000 0.192 264 E C 2.289 178.905 176.600 0.027 0.000 0.983 264 E CA 0.682 57.092 56.400 0.017 0.000 0.818 264 E CB -0.209 29.499 29.700 0.013 0.000 0.758 264 E HN 0.632 nan 8.360 nan 0.000 0.467 265 A N 2.049 124.890 122.820 0.036 0.000 1.832 265 A HA -0.212 4.108 4.320 0.000 0.000 0.214 265 A C 1.977 179.590 177.584 0.049 0.000 1.200 265 A CA 1.465 53.532 52.037 0.050 0.000 0.610 265 A CB -0.380 18.658 19.000 0.064 0.000 0.842 265 A HN 0.025 nan 8.150 nan 0.000 0.444 266 K N -0.162 120.266 120.400 0.047 0.000 2.107 266 K HA -0.217 4.103 4.320 0.000 0.000 0.211 266 K C 2.130 178.752 176.600 0.037 0.000 1.049 266 K CA 1.409 57.722 56.287 0.044 0.000 0.927 266 K CB -0.437 32.085 32.500 0.036 0.000 0.714 266 K HN 0.477 nan 8.250 nan 0.000 0.452 267 A N 1.156 123.995 122.820 0.031 0.000 2.024 267 A HA -0.237 4.083 4.320 0.000 0.000 0.220 267 A C 1.800 179.401 177.584 0.028 0.000 1.164 267 A CA 1.492 53.544 52.037 0.026 0.000 0.643 267 A CB -0.294 18.718 19.000 0.021 0.000 0.806 267 A HN 0.389 nan 8.150 nan 0.000 0.451 268 Q N -0.931 118.889 119.800 0.034 0.000 2.384 268 Q HA 0.276 4.616 4.340 0.000 0.000 0.207 268 Q C -0.343 175.682 176.000 0.041 0.000 0.904 268 Q CA -0.218 55.605 55.803 0.034 0.000 0.933 268 Q CB 0.158 28.917 28.738 0.035 0.000 1.077 268 Q HN 0.578 nan 8.270 nan 0.000 0.522 269 L N 2.678 123.930 121.223 0.049 0.000 2.331 269 L HA 0.254 4.595 4.340 0.000 0.000 0.278 269 L C -2.084 174.816 176.870 0.051 0.000 1.106 269 L CA -1.875 52.999 54.840 0.058 0.000 0.824 269 L CB 0.059 42.161 42.059 0.071 0.000 1.142 269 L HN -0.143 nan 8.230 nan 0.000 0.443 270 P HA 0.095 nan 4.420 nan 0.000 0.272 270 P C -0.585 176.744 177.300 0.049 0.000 1.240 270 P CA -0.444 62.684 63.100 0.047 0.000 0.791 270 P CB 0.562 32.292 31.700 0.050 0.000 0.978 271 A N 1.416 124.261 122.820 0.042 0.000 2.546 271 A HA 0.410 4.730 4.320 0.000 0.000 0.243 271 A C 1.488 179.100 177.584 0.047 0.000 1.063 271 A CA 0.852 52.913 52.037 0.040 0.000 0.757 271 A CB -1.423 17.596 19.000 0.032 0.000 0.991 271 A HN 0.869 nan 8.150 nan 0.000 0.503 272 G N 1.726 110.555 108.800 0.049 0.000 2.241 272 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 272 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 272 G C 0.690 175.635 174.900 0.075 0.000 0.998 272 G CA 0.366 45.500 45.100 0.057 0.000 0.621 272 G HN 1.306 nan 8.290 nan 0.000 0.519 273 S N 1.463 117.211 115.700 0.080 0.000 2.550 273 S HA 0.236 4.706 4.470 0.000 0.000 0.285 273 S C 0.769 175.433 174.600 0.107 0.000 1.326 273 S CA 0.111 58.374 58.200 0.104 0.000 1.037 273 S CB 0.402 63.662 63.200 0.099 0.000 0.838 273 S HN 0.540 nan 8.310 nan 0.000 0.519 274 N N 0.671 119.459 118.700 0.146 0.000 2.434 274 N HA 0.274 5.015 4.740 0.000 0.000 0.266 274 N C 0.575 176.141 175.510 0.093 0.000 1.223 274 N CA -0.203 52.921 53.050 0.123 0.000 0.972 274 N CB 0.368 38.965 38.487 0.183 0.000 1.207 274 N HN 0.703 nan 8.380 nan 0.000 0.525 275 G N 0.336 109.140 108.800 0.007 0.000 2.391 275 G HA2 0.147 4.107 3.960 0.000 0.000 0.234 275 G HA3 0.147 4.107 3.960 0.000 0.000 0.234 275 G C 0.429 175.333 174.900 0.007 0.000 1.284 275 G CA -0.221 44.866 45.100 -0.023 0.000 0.873 275 G HN 0.394 nan 8.290 nan 0.000 0.549 276 L N 1.277 122.535 121.223 0.057 0.000 2.452 276 L HA 0.331 4.671 4.340 0.000 0.000 0.267 276 L C 0.752 177.674 176.870 0.086 0.000 1.188 276 L CA -0.051 54.864 54.840 0.124 0.000 0.821 276 L CB 1.017 43.142 42.059 0.110 0.000 1.102 276 L HN 0.514 nan 8.230 nan 0.000 0.470 277 M N 3.049 122.764 119.600 0.191 0.000 2.535 277 M HA 0.570 5.051 4.480 0.000 0.000 0.314 277 M C -1.376 175.019 176.300 0.159 0.000 1.153 277 M CA -0.443 54.943 55.300 0.143 0.000 0.924 277 M CB 2.018 34.794 32.600 0.294 0.000 1.710 277 M HN 0.412 nan 8.290 nan 0.000 0.451 278 I N 2.770 123.409 120.570 0.116 0.000 2.466 278 I HA 0.259 4.429 4.170 0.000 0.000 0.289 278 I C -1.121 175.074 176.117 0.131 0.000 1.026 278 I CA -0.746 60.651 61.300 0.161 0.000 1.078 278 I CB 1.886 40.018 38.000 0.219 0.000 1.249 278 I HN 0.591 nan 8.210 nan 0.000 0.429 279 D N 5.713 126.197 120.400 0.139 0.000 2.339 279 D HA 0.111 4.751 4.640 0.000 0.000 0.241 279 D C 0.551 176.926 176.300 0.125 0.000 1.183 279 D CA -0.000 54.041 54.000 0.069 0.000 0.859 279 D CB 0.675 41.525 40.800 0.085 0.000 1.067 279 D HN 0.259 nan 8.370 nan 0.000 0.484 280 Y N 1.481 121.685 120.300 -0.161 0.000 2.574 280 Y HA 0.021 4.571 4.550 0.000 0.000 0.294 280 Y C 1.517 177.279 175.900 -0.230 0.000 1.142 280 Y CA 0.063 58.028 58.100 -0.225 0.000 1.314 280 Y CB -0.339 38.003 38.460 -0.197 0.000 0.991 280 Y HN 0.199 nan 8.280 nan 0.000 0.555 281 S N -2.326 113.290 115.700 -0.139 0.000 2.667 281 S HA 0.437 4.908 4.470 0.000 0.000 0.292 281 S C -0.232 174.241 174.600 -0.210 0.000 1.108 281 S CA -0.196 57.850 58.200 -0.257 0.000 0.992 281 S CB 0.957 63.870 63.200 -0.478 0.000 1.269 281 S HN 0.530 nan 8.310 nan 0.000 0.528 282 H N -0.381 118.726 119.070 0.061 0.000 1.452 282 H HA -0.247 4.309 4.556 0.000 0.000 0.090 282 H C 1.502 176.871 175.328 0.069 0.000 0.789 282 H CA 0.350 56.435 56.048 0.061 0.000 1.901 282 H CB -1.515 28.283 29.762 0.061 0.000 2.257 282 H HN 0.730 nan 8.280 nan 0.000 0.961 283 G N 0.020 108.964 108.800 0.239 0.000 2.485 283 G HA2 -0.303 3.658 3.960 0.000 0.000 0.221 283 G HA3 -0.303 3.658 3.960 0.000 0.000 0.221 283 G C 1.250 176.241 174.900 0.151 0.000 1.115 283 G CA 1.454 46.649 45.100 0.159 0.000 0.751 283 G HN 0.507 nan 8.290 nan 0.000 0.567 284 N N 0.331 119.120 118.700 0.148 0.000 2.409 284 N HA -0.052 4.689 4.740 0.000 0.000 0.179 284 N C 2.286 177.840 175.510 0.074 0.000 1.032 284 N CA 1.236 54.383 53.050 0.161 0.000 0.898 284 N CB 0.122 38.675 38.487 0.110 0.000 0.971 284 N HN 0.469 nan 8.380 nan 0.000 0.441 285 S N 0.755 116.474 115.700 0.032 0.000 2.539 285 S HA -0.030 4.441 4.470 0.000 0.000 0.221 285 S C 0.182 174.809 174.600 0.045 0.000 0.987 285 S CA -0.533 57.668 58.200 0.001 0.000 0.929 285 S CB -0.479 62.711 63.200 -0.017 0.000 0.832 285 S HN 0.340 nan 8.310 nan 0.000 0.492 286 N N 2.715 121.462 118.700 0.078 0.000 2.767 286 N HA -0.263 4.477 4.740 0.000 0.000 0.304 286 N C -0.420 175.127 175.510 0.061 0.000 1.141 286 N CA 1.467 54.563 53.050 0.077 0.000 0.772 286 N CB -1.527 37.005 38.487 0.075 0.000 0.993 286 N HN 0.731 nan 8.380 nan 0.000 0.579 287 K N -1.470 118.975 120.400 0.075 0.000 3.291 287 K HA -0.187 4.133 4.320 0.000 0.000 0.290 287 K C -0.878 175.764 176.600 0.069 0.000 1.235 287 K CA 1.394 57.725 56.287 0.072 0.000 0.848 287 K CB -1.021 31.511 32.500 0.054 0.000 1.295 287 K HN 0.844 nan 8.250 nan 0.000 0.497 288 D N -0.810 119.632 120.400 0.071 0.000 2.633 288 D HA 0.059 4.699 4.640 0.000 0.000 0.198 288 D C 0.392 176.696 176.300 0.006 0.000 1.273 288 D CA -0.527 53.487 54.000 0.025 0.000 0.830 288 D CB 0.437 41.186 40.800 -0.084 0.000 1.771 288 D HN -0.065 nan 8.370 nan 0.000 0.547 289 F N 2.999 122.950 119.950 0.002 0.000 2.365 289 F HA 0.159 4.686 4.527 0.000 0.000 0.300 289 F C 1.843 177.634 175.800 -0.014 0.000 1.090 289 F CA 0.427 58.422 58.000 -0.007 0.000 1.408 289 F CB -0.483 38.517 39.000 0.000 0.000 1.060 289 F HN 0.153 nan 8.300 nan 0.000 0.534 290 R N 0.689 120.697 120.500 -0.819 0.000 2.193 290 R HA -0.084 4.256 4.340 0.000 0.000 0.229 290 R C 1.147 177.298 176.300 -0.249 0.000 1.110 290 R CA 1.113 56.883 56.100 -0.550 0.000 0.988 290 R CB -0.688 29.260 30.300 -0.588 0.000 0.871 290 R HN 0.306 nan 8.270 nan 0.000 0.458 291 N N 0.881 119.464 118.700 -0.194 0.000 2.521 291 N HA -0.079 4.662 4.740 0.000 0.000 0.188 291 N C 1.181 176.594 175.510 -0.161 0.000 1.146 291 N CA 0.638 53.604 53.050 -0.140 0.000 0.893 291 N CB 0.216 38.645 38.487 -0.095 0.000 0.975 291 N HN 0.410 nan 8.380 nan 0.000 0.451 292 Q N 0.106 119.841 119.800 -0.108 0.000 2.123 292 Q HA -0.023 4.317 4.340 0.000 0.000 0.199 292 Q C -0.693 175.217 176.000 -0.150 0.000 0.966 292 Q CA 1.087 56.839 55.803 -0.085 0.000 0.845 292 Q CB -0.499 28.279 28.738 0.067 0.000 0.907 292 Q HN 0.314 nan 8.270 nan 0.000 0.439 293 P HA -0.133 nan 4.420 nan 0.000 0.217 293 P C 0.577 177.772 177.300 -0.175 0.000 1.151 293 P CA 1.231 64.265 63.100 -0.110 0.000 0.828 293 P CB 0.085 31.743 31.700 -0.072 0.000 0.788 294 K N -0.476 119.819 120.400 -0.175 0.000 2.002 294 K HA -0.087 4.233 4.320 0.000 0.000 0.209 294 K C 1.918 178.371 176.600 -0.244 0.000 1.048 294 K CA 1.329 57.525 56.287 -0.152 0.000 0.930 294 K CB -1.084 31.357 32.500 -0.098 0.000 0.714 294 K HN -0.047 nan 8.250 nan 0.000 0.438 295 V N 2.146 121.776 119.914 -0.473 0.000 2.568 295 V HA -0.258 3.863 4.120 0.000 0.000 0.253 295 V C 1.999 177.579 176.094 -0.857 0.000 1.072 295 V CA 1.829 63.601 62.300 -0.880 0.000 1.084 295 V CB -0.715 30.338 31.823 -1.284 0.000 0.676 295 V HN 0.393 nan 8.190 nan 0.000 0.469 296 N N 0.429 118.662 118.700 -0.779 0.000 2.188 296 N HA -0.153 4.587 4.740 0.000 0.000 0.184 296 N C 1.489 176.860 175.510 -0.231 0.000 1.018 296 N CA 1.565 54.279 53.050 -0.560 0.000 0.858 296 N CB -0.173 38.194 38.487 -0.201 0.000 0.989 296 N HN 0.460 nan 8.380 nan 0.000 0.426 297 D N -0.289 120.010 120.400 -0.169 0.000 2.084 297 D HA -0.099 4.541 4.640 0.000 0.000 0.194 297 D C 1.916 178.188 176.300 -0.046 0.000 0.990 297 D CA 0.957 54.909 54.000 -0.080 0.000 0.826 297 D CB -0.487 40.276 40.800 -0.061 0.000 0.971 297 D HN 0.093 nan 8.370 nan 0.000 0.453 298 V N 0.880 120.779 119.914 -0.025 0.000 2.720 298 V HA -0.155 3.965 4.120 0.000 0.000 0.256 298 V C 2.397 178.521 176.094 0.051 0.000 1.082 298 V CA 0.893 63.225 62.300 0.054 0.000 1.101 298 V CB -0.132 31.822 31.823 0.219 0.000 0.693 298 V HN 0.048 nan 8.190 nan 0.000 0.479 299 V N -2.137 117.771 119.914 -0.011 0.000 2.685 299 V HA -0.110 4.011 4.120 0.000 0.000 0.244 299 V C 2.352 178.462 176.094 0.026 0.000 1.054 299 V CA 1.360 63.675 62.300 0.025 0.000 1.076 299 V CB 0.056 31.892 31.823 0.022 0.000 0.725 299 V HN 0.584 nan 8.190 nan 0.000 0.467 300 C N -0.201 119.100 119.300 0.001 0.000 2.425 300 C HA -0.122 4.338 4.460 0.000 0.000 0.277 300 C C 2.755 177.748 174.990 0.005 0.000 1.280 300 C CA 0.768 59.791 59.018 0.008 0.000 1.744 300 C CB -0.748 26.989 27.740 -0.006 0.000 1.989 300 C HN 0.553 nan 8.230 nan 0.000 0.491 301 E N 0.745 120.945 120.200 0.001 0.000 2.021 301 E HA -0.231 4.119 4.350 0.000 0.000 0.200 301 E C 2.206 178.810 176.600 0.007 0.000 1.015 301 E CA 1.540 57.941 56.400 0.002 0.000 0.824 301 E CB -0.598 29.102 29.700 0.001 0.000 0.762 301 E HN 0.715 nan 8.360 nan 0.000 0.454 302 Q N -0.058 119.750 119.800 0.014 0.000 2.181 302 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 302 Q C 2.368 178.377 176.000 0.015 0.000 0.980 302 Q CA 1.054 56.867 55.803 0.016 0.000 0.862 302 Q CB -0.163 28.591 28.738 0.026 0.000 0.905 302 Q HN 0.360 nan 8.270 nan 0.000 0.429 303 I N 0.412 120.993 120.570 0.017 0.000 2.233 303 I HA -0.205 3.966 4.170 0.000 0.000 0.243 303 I C 2.430 178.551 176.117 0.005 0.000 1.093 303 I CA 0.826 62.134 61.300 0.013 0.000 1.380 303 I CB -0.398 37.612 38.000 0.017 0.000 1.067 303 I HN 0.138 nan 8.210 nan 0.000 0.413 304 A N 1.008 123.830 122.820 0.003 0.000 1.933 304 A HA -0.175 4.146 4.320 0.000 0.000 0.218 304 A C 1.805 179.389 177.584 -0.001 0.000 1.175 304 A CA 1.624 53.660 52.037 -0.001 0.000 0.628 304 A CB -0.622 18.377 19.000 -0.003 0.000 0.814 304 A HN 0.411 nan 8.150 nan 0.000 0.444 305 N N -0.367 118.333 118.700 0.001 0.000 2.571 305 N HA 0.123 4.863 4.740 0.000 0.000 0.189 305 N C 0.975 176.486 175.510 0.001 0.000 1.154 305 N CA 1.101 54.152 53.050 0.000 0.000 0.907 305 N CB 0.117 38.604 38.487 0.001 0.000 0.977 305 N HN 0.720 nan 8.380 nan 0.000 0.449 306 G N 0.562 109.363 108.800 0.002 0.000 2.135 306 G HA2 -0.244 3.716 3.960 0.000 0.000 0.183 306 G HA3 -0.244 3.716 3.960 0.000 0.000 0.183 306 G C -0.282 174.620 174.900 0.004 0.000 1.004 306 G CA -0.313 44.789 45.100 0.002 0.000 0.677 306 G HN 0.319 nan 8.290 nan 0.000 0.512 307 E N 0.845 121.049 120.200 0.007 0.000 2.166 307 E HA 0.426 4.776 4.350 0.000 0.000 0.279 307 E C 1.223 177.828 176.600 0.007 0.000 1.095 307 E CA -0.387 56.019 56.400 0.011 0.000 0.888 307 E CB 0.214 29.925 29.700 0.018 0.000 1.041 307 E HN 0.212 nan 8.360 nan 0.000 0.414 308 N N 3.501 122.205 118.700 0.006 0.000 2.373 308 N HA 0.042 4.782 4.740 0.000 0.000 0.181 308 N C 0.697 176.207 175.510 0.000 0.000 1.082 308 N CA 0.760 53.810 53.050 0.000 0.000 0.885 308 N CB 0.459 38.946 38.487 -0.000 0.000 0.977 308 N HN 0.478 nan 8.380 nan 0.000 0.462 309 A N 0.425 123.251 122.820 0.010 0.000 2.169 309 A HA 0.177 4.497 4.320 0.000 0.000 0.212 309 A C 0.965 178.558 177.584 0.015 0.000 1.153 309 A CA 0.119 52.166 52.037 0.016 0.000 0.756 309 A CB -0.168 18.850 19.000 0.029 0.000 0.813 309 A HN 0.137 nan 8.150 nan 0.000 0.471 310 I N 1.760 122.338 120.570 0.013 0.000 2.256 310 I HA 0.059 4.230 4.170 0.000 0.000 0.294 310 I C 1.371 177.475 176.117 -0.021 0.000 1.127 310 I CA -0.018 61.291 61.300 0.014 0.000 1.247 310 I CB 1.022 39.044 38.000 0.037 0.000 1.460 310 I HN 0.312 nan 8.210 nan 0.000 0.511 311 T N 0.769 115.287 114.554 -0.061 0.000 3.044 311 T HA 0.230 4.580 4.350 0.000 0.000 0.255 311 T C 0.843 175.453 174.700 -0.150 0.000 1.073 311 T CA 0.070 62.102 62.100 -0.114 0.000 1.125 311 T CB 0.398 69.165 68.868 -0.168 0.000 0.908 311 T HN 0.548 nan 8.240 nan 0.000 0.480 312 G N 0.740 109.451 108.800 -0.148 0.000 2.672 312 G HA2 0.616 4.576 3.960 0.000 0.000 0.292 312 G HA3 0.616 4.576 3.960 0.000 0.000 0.292 312 G C -1.415 173.420 174.900 -0.108 0.000 1.375 312 G CA -0.415 44.585 45.100 -0.167 0.000 0.890 312 G HN 0.761 nan 8.290 nan 0.000 0.476 313 V N -1.989 117.825 119.914 -0.168 0.000 3.078 313 V HA 0.890 5.010 4.120 0.000 0.000 0.311 313 V C -0.585 175.316 176.094 -0.322 0.000 1.138 313 V CA -1.200 60.953 62.300 -0.246 0.000 1.007 313 V CB 2.050 33.640 31.823 -0.388 0.000 1.045 313 V HN 0.900 nan 8.190 nan 0.000 0.432 314 M N 3.596 122.969 119.600 -0.380 0.000 2.197 314 M HA 0.704 5.184 4.480 0.000 0.000 0.301 314 M C -1.827 174.231 176.300 -0.403 0.000 0.987 314 M CA -0.476 54.650 55.300 -0.290 0.000 0.921 314 M CB 1.460 33.989 32.600 -0.118 0.000 1.569 314 M HN 0.768 nan 8.290 nan 0.000 0.431 315 I N 3.575 123.950 120.570 -0.325 0.000 2.465 315 I HA 0.334 4.504 4.170 0.000 0.000 0.291 315 I C -0.459 175.576 176.117 -0.137 0.000 1.014 315 I CA -0.623 60.529 61.300 -0.247 0.000 1.093 315 I CB 2.093 39.961 38.000 -0.220 0.000 1.267 315 I HN 0.619 nan 8.210 nan 0.000 0.431 316 E N 5.062 125.198 120.200 -0.106 0.000 1.993 316 E HA 0.266 4.616 4.350 0.000 0.000 0.271 316 E C -0.611 175.978 176.600 -0.017 0.000 1.008 316 E CA -0.298 56.050 56.400 -0.086 0.000 0.814 316 E CB 1.164 30.811 29.700 -0.090 0.000 1.098 316 E HN 0.658 nan 8.360 nan 0.000 0.407 317 S N 3.149 118.859 115.700 0.016 0.000 2.638 317 S HA 0.553 5.023 4.470 0.000 0.000 0.302 317 S C -0.328 174.332 174.600 0.100 0.000 1.096 317 S CA -0.789 57.480 58.200 0.116 0.000 0.953 317 S CB 2.324 65.664 63.200 0.234 0.000 1.107 317 S HN 0.334 nan 8.310 nan 0.000 0.503 318 N N -0.210 118.611 118.700 0.201 0.000 3.343 318 N HA 0.500 5.240 4.740 0.000 0.000 0.330 318 N C 0.650 176.387 175.510 0.379 0.000 1.560 318 N CA -0.621 52.519 53.050 0.150 0.000 0.752 318 N CB 1.143 39.617 38.487 -0.020 0.000 1.863 318 N HN 0.664 nan 8.380 nan 0.000 0.636 319 I N 0.260 120.960 120.570 0.216 0.000 2.584 319 I HA 0.017 4.187 4.170 0.000 0.000 0.255 319 I C -0.148 176.057 176.117 0.146 0.000 1.145 319 I CA 0.786 62.188 61.300 0.171 0.000 1.462 319 I CB 0.037 38.042 38.000 0.008 0.000 1.102 319 I HN 0.229 nan 8.210 nan 0.000 0.433 320 N N 1.029 119.773 118.700 0.074 0.000 2.260 320 N HA 0.186 4.926 4.740 0.000 0.000 0.293 320 N C -0.888 174.622 175.510 0.000 0.000 1.058 320 N CA -0.507 52.577 53.050 0.056 0.000 0.824 320 N CB 1.697 40.205 38.487 0.034 0.000 1.551 320 N HN 0.154 nan 8.380 nan 0.000 0.475 321 E N 0.663 120.864 120.200 0.002 0.000 2.455 321 E HA 0.366 4.716 4.350 0.000 0.000 0.259 321 E C 0.827 177.242 176.600 -0.308 0.000 1.245 321 E CA -0.228 56.102 56.400 -0.115 0.000 1.013 321 E CB 0.168 29.896 29.700 0.046 0.000 0.978 321 E HN 0.664 nan 8.360 nan 0.000 0.479 322 G N 0.948 109.262 108.800 -0.810 0.000 2.749 322 G HA2 -0.271 3.689 3.960 0.000 0.000 0.242 322 G HA3 -0.271 3.689 3.960 0.000 0.000 0.242 322 G C -0.320 174.326 174.900 -0.424 0.000 1.364 322 G CA 0.150 44.761 45.100 -0.815 0.000 0.888 322 G HN 1.040 nan 8.290 nan 0.000 0.566 323 N N -0.536 117.999 118.700 -0.276 0.000 3.364 323 N HA 0.692 5.432 4.740 0.000 0.000 0.337 323 N C 0.235 175.669 175.510 -0.127 0.000 1.448 323 N CA 0.613 53.558 53.050 -0.175 0.000 0.645 323 N CB 0.317 38.726 38.487 -0.130 0.000 1.938 323 N HN 1.790 nan 8.380 nan 0.000 0.541 324 Q N -2.926 116.810 119.800 -0.107 0.000 3.119 324 Q HA 0.442 4.782 4.340 0.000 0.000 0.320 324 Q C -1.598 174.345 176.000 -0.096 0.000 0.870 324 Q CA -1.037 54.713 55.803 -0.089 0.000 0.841 324 Q CB -0.090 28.591 28.738 -0.095 0.000 1.568 324 Q HN 0.763 nan 8.270 nan 0.000 0.505 325 G N 0.006 108.757 108.800 -0.081 0.000 2.568 325 G HA2 0.665 4.625 3.960 0.000 0.000 0.313 325 G HA3 0.665 4.625 3.960 0.000 0.000 0.313 325 G C -1.044 173.797 174.900 -0.098 0.000 1.227 325 G CA -1.016 44.036 45.100 -0.079 0.000 0.979 325 G HN 0.400 nan 8.290 nan 0.000 0.486 326 I N 2.572 123.083 120.570 -0.097 0.000 2.337 326 I HA 0.259 4.429 4.170 0.000 0.000 0.291 326 I C -1.111 174.972 176.117 -0.058 0.000 1.046 326 I CA -1.627 59.612 61.300 -0.102 0.000 1.324 326 I CB 0.702 38.633 38.000 -0.114 0.000 1.409 326 I HN 0.293 nan 8.210 nan 0.000 0.494 327 P HA 0.090 nan 4.420 nan 0.000 0.285 327 P C 0.801 178.088 177.300 -0.022 0.000 1.282 327 P CA -0.263 62.819 63.100 -0.030 0.000 0.778 327 P CB 0.529 32.213 31.700 -0.026 0.000 1.222 328 A N -0.254 122.558 122.820 -0.013 0.000 1.873 328 A HA -0.187 4.133 4.320 0.000 0.000 0.218 328 A C 0.967 178.546 177.584 -0.008 0.000 1.193 328 A CA 1.713 53.746 52.037 -0.007 0.000 0.629 328 A CB -1.217 17.780 19.000 -0.004 0.000 0.826 328 A HN 0.726 nan 8.150 nan 0.000 0.447 329 E N -0.891 119.303 120.200 -0.011 0.000 2.351 329 E HA 0.495 4.845 4.350 0.000 0.000 0.255 329 E C 0.969 177.557 176.600 -0.020 0.000 1.188 329 E CA 0.078 56.472 56.400 -0.011 0.000 0.940 329 E CB 0.017 29.712 29.700 -0.009 0.000 1.094 329 E HN 0.314 nan 8.360 nan 0.000 0.474 330 G N 0.292 109.081 108.800 -0.018 0.000 2.735 330 G HA2 -0.021 3.940 3.960 0.000 0.000 0.192 330 G HA3 -0.021 3.940 3.960 0.000 0.000 0.192 330 G C -0.119 174.757 174.900 -0.041 0.000 1.547 330 G CA -0.402 44.679 45.100 -0.032 0.000 1.080 330 G HN 0.576 nan 8.290 nan 0.000 0.569 331 K N 0.062 120.438 120.400 -0.040 0.000 2.738 331 K HA 0.247 4.568 4.320 0.000 0.000 0.206 331 K C 0.488 177.087 176.600 -0.002 0.000 0.981 331 K CA 0.730 57.002 56.287 -0.025 0.000 0.981 331 K CB -0.645 31.849 32.500 -0.009 0.000 0.807 331 K HN 0.436 nan 8.250 nan 0.000 0.482 335 K N 3.184 123.592 120.400 0.014 0.000 2.368 335 K HA 0.319 4.639 4.320 0.000 0.000 0.282 335 K C -0.779 175.873 176.600 0.088 0.000 1.035 335 K CA 0.025 56.340 56.287 0.047 0.000 0.973 335 K CB 0.215 32.725 32.500 0.018 0.000 0.957 335 K HN 0.410 nan 8.250 nan 0.000 0.474 336 Y N 1.337 121.634 120.300 -0.006 0.000 2.550 336 Y HA 0.168 4.718 4.550 0.000 0.000 0.343 336 Y C 1.491 177.391 175.900 0.001 0.000 1.245 336 Y CA 1.229 59.325 58.100 -0.006 0.000 1.462 336 Y CB 0.495 38.946 38.460 -0.016 0.000 1.340 336 Y HN 0.869 nan 8.280 nan 0.000 0.604 337 G N 3.020 111.286 108.800 -0.890 0.000 2.361 337 G HA2 -0.203 3.757 3.960 0.000 0.000 0.294 337 G HA3 -0.203 3.757 3.960 0.000 0.000 0.294 337 G C -0.899 173.872 174.900 -0.215 0.000 1.004 337 G CA 0.563 45.309 45.100 -0.589 0.000 0.870 337 G HN 0.698 nan 8.290 nan 0.000 0.510 338 V N 0.131 119.966 119.914 -0.131 0.000 2.443 338 V HA 0.584 4.705 4.120 0.000 0.000 0.293 338 V C 0.827 176.877 176.094 -0.073 0.000 1.021 338 V CA -0.289 61.958 62.300 -0.089 0.000 0.848 338 V CB 1.606 33.383 31.823 -0.076 0.000 0.998 338 V HN 0.635 nan 8.190 nan 0.000 0.424 339 S N 4.330 119.975 115.700 -0.092 0.000 2.554 339 S HA 0.101 4.572 4.470 0.000 0.000 0.290 339 S C 0.955 175.431 174.600 -0.207 0.000 1.309 339 S CA 0.374 58.512 58.200 -0.104 0.000 1.047 339 S CB 0.186 63.330 63.200 -0.094 0.000 0.828 339 S HN 0.779 nan 8.310 nan 0.000 0.509 340 I N 1.193 121.563 120.570 -0.334 0.000 4.025 340 I HA 0.293 4.463 4.170 0.000 0.000 0.336 340 I C 0.400 176.425 176.117 -0.152 0.000 1.390 340 I CA -0.492 60.589 61.300 -0.366 0.000 1.099 340 I CB -0.169 37.396 38.000 -0.725 0.000 1.049 340 I HN 0.566 nan 8.210 nan 0.000 0.394 341 T N -2.246 112.272 114.554 -0.060 0.000 2.541 341 T HA 0.300 4.650 4.350 0.000 0.000 0.222 341 T C -0.288 174.414 174.700 0.005 0.000 0.819 341 T CA -0.628 61.490 62.100 0.030 0.000 1.203 341 T CB -0.034 68.905 68.868 0.118 0.000 1.640 341 T HN -0.039 nan 8.240 nan 0.000 0.507 342 D N 1.799 122.221 120.400 0.036 0.000 2.548 342 D HA 0.353 4.993 4.640 0.000 0.000 0.231 342 D C 0.213 176.502 176.300 -0.018 0.000 1.142 342 D CA 0.349 54.372 54.000 0.040 0.000 0.866 342 D CB 0.357 41.217 40.800 0.100 0.000 1.190 342 D HN 0.787 nan 8.370 nan 0.000 0.469 343 A N 2.200 124.995 122.820 -0.041 0.000 2.425 343 A HA 0.353 4.673 4.320 0.000 0.000 0.249 343 A C 0.171 177.639 177.584 -0.193 0.000 1.084 343 A CA -0.423 51.490 52.037 -0.206 0.000 0.781 343 A CB 0.354 19.163 19.000 -0.318 0.000 1.019 343 A HN 0.671 nan 8.150 nan 0.000 0.490 344 C N 1.094 120.216 119.300 -0.298 0.000 2.564 344 C HA 0.743 5.203 4.460 0.000 0.000 0.381 344 C C 0.493 175.398 174.990 -0.142 0.000 1.297 344 C CA -0.613 58.322 59.018 -0.138 0.000 1.846 344 C CB 0.784 28.473 27.740 -0.086 0.000 2.198 344 C HN 0.848 nan 8.230 nan 0.000 0.507 345 I N 0.562 121.184 120.570 0.086 0.000 2.566 345 I HA 0.714 4.885 4.170 0.000 0.000 0.303 345 I C 0.612 176.811 176.117 0.136 0.000 0.983 345 I CA -0.064 61.362 61.300 0.209 0.000 1.235 345 I CB 0.540 38.658 38.000 0.197 0.000 1.386 345 I HN 0.724 nan 8.210 nan 0.000 0.494 346 G N 2.771 111.662 108.800 0.152 0.000 2.590 346 G HA2 -0.068 3.893 3.960 0.000 0.000 0.276 346 G HA3 -0.068 3.893 3.960 0.000 0.000 0.276 346 G C 0.188 175.220 174.900 0.221 0.000 1.337 346 G CA -0.411 44.788 45.100 0.165 0.000 1.030 346 G HN 1.056 nan 8.290 nan 0.000 0.534 347 W N -0.271 121.063 121.300 0.056 0.000 2.408 347 W HA -0.069 4.591 4.660 0.000 0.000 0.311 347 W C 2.230 178.755 176.519 0.009 0.000 1.190 347 W CA 1.469 58.831 57.345 0.027 0.000 1.321 347 W CB 0.023 29.478 29.460 -0.007 0.000 1.143 347 W HN 0.612 nan 8.180 nan 0.000 0.501 348 E N 0.410 120.548 120.200 -0.103 0.000 2.070 348 E HA -0.224 4.126 4.350 0.000 0.000 0.197 348 E C 1.991 178.451 176.600 -0.233 0.000 1.004 348 E CA 2.892 59.155 56.400 -0.228 0.000 0.805 348 E CB -1.153 28.526 29.700 -0.034 0.000 0.744 348 E HN 0.098 nan 8.360 nan 0.000 0.451 349 T N 0.105 114.596 114.554 -0.105 0.000 2.869 349 T HA -0.149 4.201 4.350 0.000 0.000 0.270 349 T C 1.736 176.354 174.700 -0.136 0.000 1.082 349 T CA 1.702 63.757 62.100 -0.074 0.000 1.123 349 T CB -0.392 68.484 68.868 0.014 0.000 0.856 349 T HN 0.218 nan 8.240 nan 0.000 0.499 350 T N 1.403 115.808 114.554 -0.249 0.000 2.937 350 T HA 0.028 4.378 4.350 0.000 0.000 0.260 350 T C 1.932 176.342 174.700 -0.484 0.000 1.051 350 T CA 0.592 62.497 62.100 -0.325 0.000 1.141 350 T CB -0.054 68.605 68.868 -0.349 0.000 0.879 350 T HN 0.475 nan 8.240 nan 0.000 0.459 351 E N 1.110 120.883 120.200 -0.711 0.000 2.058 351 E HA -0.179 4.171 4.350 0.000 0.000 0.194 351 E C 1.841 178.266 176.600 -0.291 0.000 0.997 351 E CA 1.328 57.385 56.400 -0.572 0.000 0.801 351 E CB -0.104 29.282 29.700 -0.523 0.000 0.746 351 E HN 0.442 nan 8.360 nan 0.000 0.450 352 D N 0.353 120.619 120.400 -0.224 0.000 2.088 352 D HA -0.142 4.498 4.640 0.000 0.000 0.196 352 D C 2.153 178.388 176.300 -0.107 0.000 0.983 352 D CA 0.896 54.816 54.000 -0.133 0.000 0.846 352 D CB -0.770 39.969 40.800 -0.101 0.000 0.992 352 D HN -0.036 nan 8.370 nan 0.000 0.448 353 V N 0.964 120.823 119.914 -0.092 0.000 2.409 353 V HA -0.285 3.836 4.120 0.000 0.000 0.261 353 V C 2.480 178.554 176.094 -0.033 0.000 1.099 353 V CA 1.521 63.798 62.300 -0.038 0.000 1.100 353 V CB -0.514 31.308 31.823 -0.001 0.000 0.677 353 V HN 0.222 nan 8.190 nan 0.000 0.460 354 L N -1.566 119.604 121.223 -0.088 0.000 2.202 354 L HA 0.009 4.350 4.340 0.000 0.000 0.205 354 L C 2.670 179.501 176.870 -0.065 0.000 1.083 354 L CA 0.904 55.696 54.840 -0.079 0.000 0.790 354 L CB -0.422 41.568 42.059 -0.115 0.000 0.942 354 L HN 0.176 nan 8.230 nan 0.000 0.452 355 R N 0.322 120.775 120.500 -0.078 0.000 2.075 355 R HA -0.172 4.168 4.340 0.000 0.000 0.232 355 R C 2.220 178.495 176.300 -0.042 0.000 1.126 355 R CA 1.171 57.236 56.100 -0.059 0.000 0.963 355 R CB -0.184 30.076 30.300 -0.066 0.000 0.858 355 R HN 0.191 nan 8.270 nan 0.000 0.435 356 K N 0.745 121.120 120.400 -0.041 0.000 2.211 356 K HA -0.112 4.208 4.320 0.000 0.000 0.203 356 K C 1.861 178.453 176.600 -0.015 0.000 1.050 356 K CA 0.727 56.998 56.287 -0.028 0.000 0.945 356 K CB 0.077 32.560 32.500 -0.029 0.000 0.732 356 K HN 0.040 nan 8.250 nan 0.000 0.451 357 L N 0.139 121.357 121.223 -0.009 0.000 2.209 357 L HA 0.130 4.470 4.340 0.000 0.000 0.207 357 L C 1.981 178.845 176.870 -0.009 0.000 1.094 357 L CA 1.371 56.214 54.840 0.005 0.000 0.790 357 L CB -0.224 41.846 42.059 0.018 0.000 0.932 357 L HN 0.092 nan 8.230 nan 0.000 0.447 358 A N -0.151 122.657 122.820 -0.020 0.000 1.898 358 A HA -0.038 4.282 4.320 0.000 0.000 0.216 358 A C 2.451 180.024 177.584 -0.018 0.000 1.181 358 A CA 1.559 53.582 52.037 -0.022 0.000 0.620 358 A CB -1.071 17.913 19.000 -0.027 0.000 0.819 358 A HN 0.536 nan 8.150 nan 0.000 0.442 359 A N 0.146 122.955 122.820 -0.017 0.000 1.865 359 A HA 0.094 4.414 4.320 0.000 0.000 0.217 359 A C 2.542 180.119 177.584 -0.011 0.000 1.191 359 A CA 2.387 54.415 52.037 -0.015 0.000 0.623 359 A CB -1.253 17.737 19.000 -0.016 0.000 0.826 359 A HN 1.186 nan 8.150 nan 0.000 0.444 360 A N -0.835 121.980 122.820 -0.009 0.000 1.986 360 A HA -0.051 4.269 4.320 0.000 0.000 0.220 360 A C 2.233 179.814 177.584 -0.006 0.000 1.171 360 A CA 1.927 53.961 52.037 -0.005 0.000 0.640 360 A CB -0.905 18.096 19.000 0.002 0.000 0.811 360 A HN 0.422 nan 8.150 nan 0.000 0.451 361 V N -0.186 119.723 119.914 -0.009 0.000 2.358 361 V HA -0.245 3.875 4.120 0.000 0.000 0.246 361 V C 2.675 178.762 176.094 -0.012 0.000 1.047 361 V CA 2.173 64.466 62.300 -0.012 0.000 1.035 361 V CB -0.691 31.121 31.823 -0.018 0.000 0.658 361 V HN 0.562 nan 8.190 nan 0.000 0.452 362 R N -0.330 120.162 120.500 -0.012 0.000 2.061 362 R HA -0.202 4.139 4.340 0.000 0.000 0.230 362 R C 2.380 178.674 176.300 -0.009 0.000 1.140 362 R CA 1.666 57.760 56.100 -0.011 0.000 0.940 362 R CB -0.569 29.725 30.300 -0.011 0.000 0.839 362 R HN 0.373 nan 8.270 nan 0.000 0.429 363 Q N 1.315 121.110 119.800 -0.008 0.000 2.248 363 Q HA -0.178 4.162 4.340 0.000 0.000 0.208 363 Q C 1.850 177.847 176.000 -0.006 0.000 0.984 363 Q CA 1.661 57.460 55.803 -0.007 0.000 0.875 363 Q CB -0.211 28.523 28.738 -0.007 0.000 0.910 363 Q HN 0.198 nan 8.270 nan 0.000 0.433 364 R N -0.685 119.811 120.500 -0.006 0.000 2.200 364 R HA 0.036 4.376 4.340 0.000 0.000 0.208 364 R C 2.162 178.458 176.300 -0.006 0.000 1.033 364 R CA 0.693 56.790 56.100 -0.005 0.000 1.000 364 R CB -0.036 30.262 30.300 -0.005 0.000 0.906 364 R HN 0.180 nan 8.270 nan 0.000 0.462 365 R N 0.280 120.776 120.500 -0.008 0.000 2.115 365 R HA -0.085 4.255 4.340 0.000 0.000 0.230 365 R C 1.387 177.683 176.300 -0.006 0.000 1.111 365 R CA 1.317 57.412 56.100 -0.008 0.000 0.976 365 R CB 0.176 30.470 30.300 -0.009 0.000 0.870 365 R HN 0.200 nan 8.270 nan 0.000 0.445 366 E N 0.024 120.221 120.200 -0.006 0.000 2.021 366 E HA -0.099 4.251 4.350 0.000 0.000 0.189 366 E C 2.062 178.660 176.600 -0.004 0.000 0.980 366 E CA 1.046 57.443 56.400 -0.005 0.000 0.803 366 E CB -0.430 29.267 29.700 -0.005 0.000 0.766 366 E HN 0.123 nan 8.360 nan 0.000 0.449 367 V N 3.087 122.999 119.914 -0.004 0.000 2.527 367 V HA -0.260 3.860 4.120 0.000 0.000 0.255 367 V C 1.726 177.819 176.094 -0.002 0.000 1.081 367 V CA 1.698 63.997 62.300 -0.003 0.000 1.092 367 V CB -0.585 31.237 31.823 -0.002 0.000 0.673 367 V HN 0.228 nan 8.190 nan 0.000 0.470 368 N N -0.441 118.258 118.700 -0.003 0.000 2.424 368 N HA -0.010 4.731 4.740 0.000 0.000 0.178 368 N C 0.992 176.500 175.510 -0.002 0.000 1.060 368 N CA 0.323 53.371 53.050 -0.002 0.000 0.901 368 N CB -0.006 38.479 38.487 -0.003 0.000 0.979 368 N HN 0.456 nan 8.380 nan 0.000 0.451 369 K N 1.869 122.267 120.400 -0.003 0.000 2.110 369 K HA 0.229 4.549 4.320 0.000 0.000 0.260 369 K C 0.096 176.695 176.600 -0.002 0.000 1.126 369 K CA 0.170 56.456 56.287 -0.002 0.000 1.005 369 K CB -0.171 32.328 32.500 -0.003 0.000 1.336 369 K HN 0.137 nan 8.250 nan 0.000 0.369 370 K N 0.000 120.399 120.400 -0.001 0.000 2.780 370 K HA 0.000 4.320 4.320 0.000 0.000 0.191 370 K CA 0.000 nan 56.287 nan 0.000 0.838 370 K CB 0.000 nan 32.500 nan 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543