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 3d03_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLAHISDTH FRSRGEKLYG FIDVNAANAD VVSQLNALRE RPDAVVVSGD DATA SEQUENCE IVNCGRPEEY QVARQILGSL NYPLYLIPGN HDDKALFLEY LQPLCPQLGS DATA SEQUENCE DANNMRCAVD DFATRLLFID SSRAGTSKGW LTDETISWLE AQLFEGGDKP DATA SEQUENCE ATIFMHHPPL PLGNAQMDPI ACENGHRLLA LVERFPSLTR IFCGHNHSLT DATA SEQUENCE MTQYRQALIS TLPGTVHQVP YCHADTDPYY DLSPASCLMH RQVGEQWVSY DATA SEQUENCE QHSLAHYAGP WLYDENISCP TEER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.095 176.300 -0.341 0.000 1.140 1 M CA 0.000 55.069 55.300 -0.386 0.000 0.988 1 M CB 0.000 32.198 32.600 -0.670 0.000 1.302 2 L N 5.731 126.765 121.223 -0.313 0.000 2.439 2 L HA 0.755 5.084 4.340 -0.018 0.000 0.270 2 L C -2.272 174.447 176.870 -0.252 0.000 0.972 2 L CA -0.345 54.351 54.840 -0.240 0.000 0.836 2 L CB 1.844 43.832 42.059 -0.118 0.000 1.255 2 L HN 0.686 nan 8.230 nan 0.000 0.404 3 L N 4.477 125.553 121.223 -0.246 0.000 2.346 3 L HA 0.849 5.178 4.340 -0.018 0.000 0.276 3 L C -0.033 176.734 176.870 -0.173 0.000 1.006 3 L CA -0.652 54.096 54.840 -0.154 0.000 0.817 3 L CB 1.685 43.721 42.059 -0.038 0.000 1.272 3 L HN 0.756 nan 8.230 nan 0.000 0.421 4 A N 1.971 124.672 122.820 -0.198 0.000 2.274 4 A HA 0.566 4.875 4.320 -0.018 0.000 0.309 4 A C -1.038 176.511 177.584 -0.058 0.000 1.226 4 A CA -0.223 51.684 52.037 -0.218 0.000 0.853 4 A CB 0.015 18.825 19.000 -0.317 0.000 1.146 4 A HN 0.715 nan 8.150 nan 0.000 0.518 5 H N 3.250 122.222 119.070 -0.163 0.000 2.708 5 H HA 0.600 5.145 4.556 -0.019 0.000 0.320 5 H C -0.650 174.647 175.328 -0.052 0.000 0.991 5 H CA -1.139 54.885 56.048 -0.041 0.000 1.243 5 H CB 0.449 30.273 29.762 0.103 0.000 1.446 5 H HN 0.682 nan 8.280 nan 0.000 0.502 6 I N 1.068 121.733 120.570 0.159 0.000 3.023 6 I HA 0.788 4.947 4.170 -0.018 0.000 0.312 6 I C -0.575 175.571 176.117 0.049 0.000 1.056 6 I CA -1.009 60.293 61.300 0.003 0.000 1.033 6 I CB 2.184 40.180 38.000 -0.007 0.000 1.233 6 I HN 0.454 nan 8.210 nan 0.000 0.462 7 S N 0.403 116.080 115.700 -0.038 0.000 2.565 7 S HA 0.359 4.818 4.470 -0.018 0.000 0.269 7 S C -1.447 173.098 174.600 -0.092 0.000 1.153 7 S CA -0.403 57.794 58.200 -0.006 0.000 0.835 7 S CB 1.151 64.327 63.200 -0.040 0.000 1.122 7 S HN 0.928 nan 8.310 nan 0.000 0.462 8 D N 1.117 121.484 120.400 -0.055 0.000 2.697 8 D HA -0.147 4.482 4.640 -0.018 0.000 0.238 8 D C 1.161 177.412 176.300 -0.082 0.000 1.152 8 D CA 1.236 55.164 54.000 -0.119 0.000 0.666 8 D CB -1.239 39.310 40.800 -0.418 0.000 1.037 8 D HN 0.621 nan 8.370 nan 0.000 0.423 9 T N -3.780 110.677 114.554 -0.161 0.000 2.867 9 T HA -0.257 4.082 4.350 -0.018 0.000 0.268 9 T C 0.991 175.499 174.700 -0.320 0.000 1.057 9 T CA 1.155 63.051 62.100 -0.340 0.000 1.136 9 T CB -0.141 68.403 68.868 -0.540 0.000 0.874 9 T HN 0.602 nan 8.240 nan 0.000 0.466 10 H N 0.916 119.843 119.070 -0.237 0.000 2.655 10 H HA -0.122 4.422 4.556 -0.018 0.000 0.313 10 H C -0.655 174.549 175.328 -0.207 0.000 1.141 10 H CA 0.522 56.468 56.048 -0.169 0.000 1.138 10 H CB -2.259 27.452 29.762 -0.085 0.000 1.446 10 H HN 0.438 nan 8.280 nan 0.000 0.415 11 F N 0.607 120.507 119.950 -0.084 0.000 2.628 11 F HA 0.036 4.552 4.527 -0.018 0.000 0.362 11 F C 1.639 177.354 175.800 -0.142 0.000 1.148 11 F CA 0.849 58.779 58.000 -0.116 0.000 1.352 11 F CB 0.465 39.376 39.000 -0.149 0.000 1.081 11 F HN 0.039 nan 8.300 nan 0.000 0.605 12 R N 0.697 121.250 120.500 0.087 0.000 2.893 12 R HA 0.459 4.788 4.340 -0.018 0.000 0.245 12 R C -0.307 175.984 176.300 -0.015 0.000 1.192 12 R CA -0.995 55.101 56.100 -0.008 0.000 1.077 12 R CB 1.160 31.429 30.300 -0.053 0.000 1.253 12 R HN 0.560 nan 8.270 nan 0.000 0.505 13 S N 1.057 116.734 115.700 -0.039 0.000 2.569 13 S HA 0.029 4.488 4.470 -0.018 0.000 0.274 13 S C 0.567 175.150 174.600 -0.027 0.000 1.353 13 S CA -0.193 57.981 58.200 -0.042 0.000 1.023 13 S CB 0.325 63.507 63.200 -0.030 0.000 0.876 13 S HN 0.324 nan 8.310 nan 0.000 0.540 14 R N 0.655 121.136 120.500 -0.031 0.000 2.486 14 R HA 0.226 4.555 4.340 -0.018 0.000 0.303 14 R C 1.308 177.603 176.300 -0.009 0.000 0.958 14 R CA 1.135 57.223 56.100 -0.020 0.000 1.077 14 R CB -0.707 29.580 30.300 -0.023 0.000 0.921 14 R HN 0.983 nan 8.270 nan 0.000 0.406 15 G N 2.806 111.604 108.800 -0.003 0.000 2.176 15 G HA2 -0.219 3.730 3.960 -0.018 0.000 0.253 15 G HA3 -0.219 3.730 3.960 -0.018 0.000 0.253 15 G C -0.299 174.601 174.900 -0.001 0.000 0.979 15 G CA 0.220 45.321 45.100 0.001 0.000 0.641 15 G HN 0.603 nan 8.290 nan 0.000 0.530 16 E N 0.461 120.656 120.200 -0.008 0.000 2.214 16 E HA 0.566 4.905 4.350 -0.018 0.000 0.274 16 E C 0.114 176.693 176.600 -0.035 0.000 0.977 16 E CA -0.446 55.945 56.400 -0.015 0.000 0.827 16 E CB 1.443 31.131 29.700 -0.019 0.000 1.130 16 E HN 0.414 nan 8.360 nan 0.000 0.394 17 K N 1.146 121.518 120.400 -0.047 0.000 2.156 17 K HA 0.389 4.698 4.320 -0.018 0.000 0.254 17 K C -0.006 176.478 176.600 -0.194 0.000 0.950 17 K CA -0.903 55.322 56.287 -0.103 0.000 0.849 17 K CB 1.815 34.277 32.500 -0.064 0.000 1.100 17 K HN 0.298 nan 8.250 nan 0.000 0.434 18 L N 4.580 125.587 121.223 -0.360 0.000 2.513 18 L HA -0.063 4.266 4.340 -0.018 0.000 0.272 18 L C -0.407 176.035 176.870 -0.713 0.000 1.187 18 L CA 0.502 54.949 54.840 -0.654 0.000 0.895 18 L CB -0.326 41.163 42.059 -0.950 0.000 1.147 18 L HN 0.766 nan 8.230 nan 0.000 0.483 19 Y N 2.734 122.877 120.300 -0.261 0.000 4.538 19 Y HA -0.272 4.267 4.550 -0.019 0.000 0.225 19 Y C 1.485 177.421 175.900 0.059 0.000 1.074 19 Y CA 0.988 59.011 58.100 -0.129 0.000 1.942 19 Y CB -2.397 35.951 38.460 -0.187 0.000 1.618 19 Y HN 0.877 nan 8.280 nan 0.000 0.642 20 G N -1.028 107.835 108.800 0.105 0.000 2.205 20 G HA2 -0.339 3.610 3.960 -0.018 0.000 0.261 20 G HA3 -0.339 3.610 3.960 -0.018 0.000 0.261 20 G C 0.460 175.506 174.900 0.243 0.000 0.980 20 G CA 0.548 45.751 45.100 0.171 0.000 0.632 20 G HN 1.135 nan 8.290 nan 0.000 0.533 21 F N -1.494 118.483 119.950 0.047 0.000 2.964 21 F HA 0.574 5.090 4.527 -0.018 0.000 0.371 21 F C 0.306 176.119 175.800 0.021 0.000 1.026 21 F CA -1.303 56.723 58.000 0.043 0.000 1.106 21 F CB 0.233 39.276 39.000 0.072 0.000 1.135 21 F HN 0.072 nan 8.300 nan 0.000 0.557 22 I N 3.169 123.410 120.570 -0.548 0.000 2.297 22 I HA 0.171 4.330 4.170 -0.018 0.000 0.291 22 I C -0.235 175.734 176.117 -0.246 0.000 1.033 22 I CA -0.399 60.664 61.300 -0.394 0.000 1.253 22 I CB 0.650 38.301 38.000 -0.583 0.000 1.396 22 I HN 0.002 nan 8.210 nan 0.000 0.476 23 D N 6.826 127.160 120.400 -0.110 0.000 2.551 23 D HA 0.043 4.672 4.640 -0.018 0.000 0.223 23 D C 1.309 177.560 176.300 -0.082 0.000 1.144 23 D CA -0.112 53.845 54.000 -0.072 0.000 1.025 23 D CB 0.739 41.530 40.800 -0.014 0.000 1.085 23 D HN 0.426 nan 8.370 nan 0.000 0.506 24 V N 1.359 121.188 119.914 -0.140 0.000 2.490 24 V HA -0.193 3.916 4.120 -0.018 0.000 0.250 24 V C 1.769 177.804 176.094 -0.098 0.000 1.061 24 V CA 1.054 63.262 62.300 -0.153 0.000 1.064 24 V CB -0.475 31.215 31.823 -0.223 0.000 0.670 24 V HN 0.226 nan 8.190 nan 0.000 0.461 25 N N 1.771 120.470 118.700 -0.001 0.000 2.106 25 N HA -0.001 4.728 4.740 -0.018 0.000 0.188 25 N C 1.983 177.556 175.510 0.105 0.000 1.029 25 N CA 2.046 55.180 53.050 0.139 0.000 0.848 25 N CB -0.721 37.849 38.487 0.137 0.000 1.007 25 N HN 0.607 nan 8.380 nan 0.000 0.423 26 A N 0.881 123.730 122.820 0.049 0.000 1.898 26 A HA 0.077 4.386 4.320 -0.018 0.000 0.216 26 A C 2.325 179.936 177.584 0.045 0.000 1.181 26 A CA 1.841 53.906 52.037 0.046 0.000 0.620 26 A CB -0.818 18.201 19.000 0.032 0.000 0.819 26 A HN 0.309 nan 8.150 nan 0.000 0.442 27 A N 0.272 123.102 122.820 0.017 0.000 1.902 27 A HA -0.203 4.106 4.320 -0.018 0.000 0.217 27 A C 1.877 179.466 177.584 0.009 0.000 1.181 27 A CA 1.770 53.815 52.037 0.013 0.000 0.623 27 A CB -0.798 18.193 19.000 -0.015 0.000 0.818 27 A HN 0.694 nan 8.150 nan 0.000 0.443 28 N N -0.009 118.680 118.700 -0.019 0.000 2.244 28 N HA 0.008 4.737 4.740 -0.018 0.000 0.183 28 N C 1.887 177.465 175.510 0.113 0.000 1.016 28 N CA 0.966 54.012 53.050 -0.007 0.000 0.866 28 N CB -0.230 38.145 38.487 -0.187 0.000 0.980 28 N HN 0.490 nan 8.380 nan 0.000 0.430 29 A N 1.090 123.990 122.820 0.134 0.000 1.877 29 A HA -0.227 4.082 4.320 -0.018 0.000 0.216 29 A C 1.967 179.603 177.584 0.086 0.000 1.186 29 A CA 1.655 53.759 52.037 0.111 0.000 0.620 29 A CB -0.599 18.455 19.000 0.090 0.000 0.822 29 A HN 0.247 nan 8.150 nan 0.000 0.443 30 D N -0.058 120.392 120.400 0.083 0.000 2.104 30 D HA -0.135 4.494 4.640 -0.018 0.000 0.194 30 D C 1.978 178.335 176.300 0.095 0.000 0.994 30 D CA 1.750 55.812 54.000 0.102 0.000 0.830 30 D CB -0.315 40.570 40.800 0.141 0.000 0.959 30 D HN 0.160 nan 8.370 nan 0.000 0.452 31 V N 0.285 120.241 119.914 0.069 0.000 2.287 31 V HA -0.241 3.868 4.120 -0.018 0.000 0.248 31 V C 2.855 178.988 176.094 0.065 0.000 1.053 31 V CA 1.436 63.767 62.300 0.051 0.000 1.027 31 V CB -0.514 31.321 31.823 0.020 0.000 0.646 31 V HN 0.106 nan 8.190 nan 0.000 0.447 32 V N -0.271 119.692 119.914 0.082 0.000 2.282 32 V HA -0.303 3.806 4.120 -0.018 0.000 0.249 32 V C 2.585 178.735 176.094 0.094 0.000 1.057 32 V CA 2.564 64.921 62.300 0.094 0.000 1.032 32 V CB -0.799 31.087 31.823 0.104 0.000 0.645 32 V HN 0.552 nan 8.190 nan 0.000 0.447 33 S N -1.170 114.579 115.700 0.082 0.000 2.382 33 S HA -0.244 4.215 4.470 -0.018 0.000 0.228 33 S C 1.981 176.631 174.600 0.084 0.000 1.027 33 S CA 1.443 59.688 58.200 0.074 0.000 0.991 33 S CB -0.282 62.953 63.200 0.059 0.000 0.823 33 S HN 0.658 nan 8.310 nan 0.000 0.469 34 Q N 0.540 120.395 119.800 0.092 0.000 2.061 34 Q HA -0.099 4.230 4.340 -0.018 0.000 0.204 34 Q C 2.194 178.243 176.000 0.082 0.000 0.984 34 Q CA 1.265 57.126 55.803 0.097 0.000 0.846 34 Q CB -0.414 28.386 28.738 0.103 0.000 0.902 34 Q HN 0.490 nan 8.270 nan 0.000 0.421 35 L N 0.452 121.716 121.223 0.069 0.000 2.046 35 L HA -0.214 4.115 4.340 -0.018 0.000 0.208 35 L C 1.898 178.905 176.870 0.229 0.000 1.077 35 L CA 1.266 56.136 54.840 0.049 0.000 0.747 35 L CB -0.586 41.457 42.059 -0.026 0.000 0.896 35 L HN 0.304 nan 8.230 nan 0.000 0.432 36 N N -0.064 118.783 118.700 0.246 0.000 2.272 36 N HA -0.156 4.573 4.740 -0.018 0.000 0.185 36 N C 1.583 177.164 175.510 0.118 0.000 1.014 36 N CA 0.908 54.074 53.050 0.193 0.000 0.870 36 N CB -0.103 38.433 38.487 0.081 0.000 0.975 36 N HN 0.334 nan 8.380 nan 0.000 0.433 37 A N 0.660 123.540 122.820 0.101 0.000 2.275 37 A HA 0.171 4.480 4.320 -0.018 0.000 0.212 37 A C 0.649 178.277 177.584 0.074 0.000 1.201 37 A CA -0.186 51.893 52.037 0.070 0.000 0.843 37 A CB -0.038 18.996 19.000 0.055 0.000 0.873 37 A HN 0.113 nan 8.150 nan 0.000 0.492 38 L N 0.324 121.603 121.223 0.092 0.000 2.490 38 L HA 0.052 4.381 4.340 -0.018 0.000 0.274 38 L C 1.491 178.402 176.870 0.069 0.000 1.201 38 L CA -0.760 54.119 54.840 0.065 0.000 0.869 38 L CB 0.417 42.487 42.059 0.018 0.000 1.123 38 L HN 0.268 nan 8.230 nan 0.000 0.484 39 R N 1.106 121.639 120.500 0.056 0.000 2.075 39 R HA -0.050 4.279 4.340 -0.018 0.000 0.226 39 R C 0.422 176.751 176.300 0.049 0.000 1.114 39 R CA 0.619 56.748 56.100 0.048 0.000 0.972 39 R CB -0.465 29.861 30.300 0.042 0.000 0.869 39 R HN 0.482 nan 8.270 nan 0.000 0.437 40 E N 2.036 122.265 120.200 0.048 0.000 2.001 40 E HA 0.141 4.480 4.350 -0.018 0.000 0.279 40 E C -0.780 175.847 176.600 0.046 0.000 1.045 40 E CA -0.139 56.287 56.400 0.044 0.000 0.833 40 E CB 0.236 29.961 29.700 0.042 0.000 1.077 40 E HN 0.014 nan 8.360 nan 0.000 0.397 41 R N 5.444 125.992 120.500 0.080 0.000 2.298 41 R HA 0.287 4.616 4.340 -0.018 0.000 0.310 41 R C -2.015 174.355 176.300 0.116 0.000 1.068 41 R CA -1.793 54.401 56.100 0.157 0.000 0.957 41 R CB 0.476 30.906 30.300 0.216 0.000 1.003 41 R HN 0.461 nan 8.270 nan 0.000 0.454 42 P HA -0.033 nan 4.420 nan 0.000 0.270 42 P C -0.160 177.193 177.300 0.088 0.000 1.223 42 P CA -0.107 62.943 63.100 -0.084 0.000 0.785 42 P CB 0.669 32.146 31.700 -0.371 0.000 0.923 43 D N -0.379 120.061 120.400 0.066 0.000 2.289 43 D HA 0.162 4.791 4.640 -0.018 0.000 0.207 43 D C 0.620 177.069 176.300 0.248 0.000 0.966 43 D CA 1.032 55.151 54.000 0.198 0.000 0.868 43 D CB 0.366 41.307 40.800 0.234 0.000 0.943 43 D HN 0.433 nan 8.370 nan 0.000 0.514 44 A N -0.475 122.425 122.820 0.133 0.000 2.566 44 A HA 0.512 4.821 4.320 -0.018 0.000 0.290 44 A C -1.607 175.956 177.584 -0.035 0.000 1.071 44 A CA -0.603 51.515 52.037 0.135 0.000 0.658 44 A CB 1.246 20.447 19.000 0.335 0.000 1.285 44 A HN -0.130 nan 8.150 nan 0.000 0.427 45 V N 0.718 120.606 119.914 -0.043 0.000 2.487 45 V HA 0.549 4.658 4.120 -0.018 0.000 0.298 45 V C -0.372 175.711 176.094 -0.017 0.000 1.028 45 V CA -0.633 61.615 62.300 -0.087 0.000 0.860 45 V CB 1.488 33.243 31.823 -0.113 0.000 0.991 45 V HN 0.737 nan 8.190 nan 0.000 0.427 46 V N 5.342 125.249 119.914 -0.013 0.000 2.439 46 V HA 0.451 4.560 4.120 -0.018 0.000 0.282 46 V C -0.135 176.017 176.094 0.098 0.000 1.039 46 V CA -0.488 61.784 62.300 -0.046 0.000 0.913 46 V CB 1.765 33.356 31.823 -0.387 0.000 0.983 46 V HN 0.632 nan 8.190 nan 0.000 0.460 47 V N 4.108 124.088 119.914 0.109 0.000 2.326 47 V HA 0.297 4.406 4.120 -0.018 0.000 0.281 47 V C 0.552 176.800 176.094 0.257 0.000 1.015 47 V CA -0.296 62.119 62.300 0.190 0.000 0.823 47 V CB 1.525 33.437 31.823 0.148 0.000 1.009 47 V HN 0.970 nan 8.190 nan 0.000 0.436 48 S N 2.706 118.619 115.700 0.355 0.000 2.945 48 S HA 0.643 5.102 4.470 -0.018 0.000 0.227 48 S C 0.670 175.509 174.600 0.398 0.000 1.353 48 S CA 0.092 58.543 58.200 0.418 0.000 1.236 48 S CB -0.003 63.572 63.200 0.624 0.000 1.069 48 S HN 1.846 nan 8.310 nan 0.000 0.509 49 G N 0.984 109.951 108.800 0.278 0.000 2.655 49 G HA2 0.066 4.015 3.960 -0.018 0.000 0.680 49 G HA3 0.066 4.015 3.960 -0.018 0.000 0.680 49 G C -0.753 174.142 174.900 -0.008 0.000 1.302 49 G CA -0.474 44.696 45.100 0.116 0.000 0.872 49 G HN 0.416 nan 8.290 nan 0.000 0.540 50 D N -0.865 119.370 120.400 -0.275 0.000 2.740 50 D HA -0.165 4.464 4.640 -0.018 0.000 0.231 50 D C 1.734 177.876 176.300 -0.263 0.000 1.194 50 D CA 1.203 55.020 54.000 -0.304 0.000 0.673 50 D CB -0.787 39.745 40.800 -0.446 0.000 0.995 50 D HN 0.655 nan 8.370 nan 0.000 0.411 51 I N -1.011 119.555 120.570 -0.006 0.000 2.202 51 I HA -0.182 3.977 4.170 -0.018 0.000 0.242 51 I C 1.591 177.725 176.117 0.028 0.000 1.091 51 I CA 1.012 62.369 61.300 0.096 0.000 1.368 51 I CB -0.136 38.024 38.000 0.267 0.000 1.058 51 I HN 0.160 nan 8.210 nan 0.000 0.410 52 V N -2.188 117.664 119.914 -0.102 0.000 3.093 52 V HA 0.352 4.461 4.120 -0.018 0.000 0.320 52 V C 0.584 176.601 176.094 -0.128 0.000 1.093 52 V CA -0.651 61.536 62.300 -0.187 0.000 1.016 52 V CB 1.636 33.128 31.823 -0.553 0.000 1.096 52 V HN 0.096 nan 8.190 nan 0.000 0.452 53 N N 0.149 118.833 118.700 -0.026 0.000 2.368 53 N HA 0.062 4.791 4.740 -0.018 0.000 0.176 53 N C 0.940 176.608 175.510 0.263 0.000 1.021 53 N CA 1.695 54.847 53.050 0.170 0.000 0.888 53 N CB 0.112 38.679 38.487 0.133 0.000 0.995 53 N HN 0.804 nan 8.380 nan 0.000 0.437 54 C N -1.066 118.293 119.300 0.098 0.000 3.525 54 C HA 0.550 4.999 4.460 -0.018 0.000 0.289 54 C C 1.075 176.099 174.990 0.057 0.000 1.496 54 C CA -0.226 58.843 59.018 0.085 0.000 1.804 54 C CB -0.342 27.429 27.740 0.051 0.000 2.708 54 C HN 0.550 nan 8.230 nan 0.000 0.642 55 G N 2.221 111.046 108.800 0.042 0.000 2.249 55 G HA2 -0.255 3.694 3.960 -0.018 0.000 0.273 55 G HA3 -0.255 3.694 3.960 -0.018 0.000 0.273 55 G C -0.081 174.909 174.900 0.150 0.000 1.036 55 G CA 0.112 45.287 45.100 0.125 0.000 0.824 55 G HN 0.659 nan 8.290 nan 0.000 0.504 56 R N -0.448 120.065 120.500 0.022 0.000 2.540 56 R HA 0.410 4.739 4.340 -0.018 0.000 0.287 56 R C -1.379 174.953 176.300 0.053 0.000 0.980 56 R CA -1.931 54.196 56.100 0.046 0.000 0.966 56 R CB 1.308 31.607 30.300 -0.001 0.000 1.106 56 R HN -0.018 nan 8.270 nan 0.000 0.480 57 P HA -0.236 nan 4.420 nan 0.000 0.216 57 P C 0.633 177.829 177.300 -0.172 0.000 1.150 57 P CA 1.322 64.432 63.100 0.017 0.000 0.843 57 P CB 0.237 32.015 31.700 0.131 0.000 0.787 58 E N 0.485 120.631 120.200 -0.090 0.000 2.204 58 E HA -0.191 4.148 4.350 -0.018 0.000 0.194 58 E C 1.627 178.125 176.600 -0.171 0.000 0.989 58 E CA 1.161 57.496 56.400 -0.107 0.000 0.824 58 E CB -0.981 28.689 29.700 -0.051 0.000 0.756 58 E HN 0.444 nan 8.360 nan 0.000 0.477 59 E N 0.021 120.094 120.200 -0.212 0.000 2.112 59 E HA -0.094 4.245 4.350 -0.018 0.000 0.190 59 E C 1.675 178.031 176.600 -0.406 0.000 0.979 59 E CA 0.666 56.905 56.400 -0.269 0.000 0.814 59 E CB -0.233 29.292 29.700 -0.293 0.000 0.762 59 E HN 0.281 nan 8.360 nan 0.000 0.460 60 Y N 1.528 121.587 120.300 -0.401 0.000 2.352 60 Y HA -0.135 4.404 4.550 -0.019 0.000 0.292 60 Y C 2.267 177.796 175.900 -0.617 0.000 1.136 60 Y CA 0.964 58.714 58.100 -0.583 0.000 1.227 60 Y CB -0.124 37.816 38.460 -0.868 0.000 0.991 60 Y HN 0.044 nan 8.280 nan 0.000 0.545 61 Q N -0.641 118.894 119.800 -0.441 0.000 2.084 61 Q HA -0.157 4.173 4.340 -0.018 0.000 0.202 61 Q C 2.341 178.224 176.000 -0.195 0.000 0.978 61 Q CA 1.885 57.568 55.803 -0.200 0.000 0.844 61 Q CB -0.313 28.363 28.738 -0.103 0.000 0.898 61 Q HN 0.327 nan 8.270 nan 0.000 0.426 62 V N 0.837 120.598 119.914 -0.255 0.000 2.307 62 V HA -0.263 3.846 4.120 -0.018 0.000 0.245 62 V C 2.266 177.982 176.094 -0.629 0.000 1.045 62 V CA 1.760 63.866 62.300 -0.324 0.000 1.024 62 V CB -1.008 30.678 31.823 -0.228 0.000 0.651 62 V HN 0.393 nan 8.190 nan 0.000 0.449 63 A N 0.137 122.489 122.820 -0.779 0.000 1.908 63 A HA -0.286 4.023 4.320 -0.018 0.000 0.218 63 A C 2.415 179.680 177.584 -0.532 0.000 1.181 63 A CA 2.241 53.651 52.037 -1.045 0.000 0.627 63 A CB -0.599 18.090 19.000 -0.518 0.000 0.818 63 A HN 0.499 nan 8.150 nan 0.000 0.445 64 R N -0.611 119.717 120.500 -0.286 0.000 2.081 64 R HA -0.192 4.137 4.340 -0.018 0.000 0.235 64 R C 2.460 178.672 176.300 -0.147 0.000 1.131 64 R CA 1.798 57.811 56.100 -0.144 0.000 0.960 64 R CB -0.332 29.963 30.300 -0.009 0.000 0.856 64 R HN 0.743 nan 8.270 nan 0.000 0.436 65 Q N 0.351 120.049 119.800 -0.169 0.000 2.020 65 Q HA -0.170 4.159 4.340 -0.018 0.000 0.202 65 Q C 2.066 177.986 176.000 -0.133 0.000 0.982 65 Q CA 1.934 57.659 55.803 -0.130 0.000 0.838 65 Q CB -0.041 28.629 28.738 -0.114 0.000 0.899 65 Q HN 0.458 nan 8.270 nan 0.000 0.423 66 I N 0.411 120.853 120.570 -0.213 0.000 2.277 66 I HA -0.258 3.901 4.170 -0.018 0.000 0.243 66 I C 2.310 178.401 176.117 -0.045 0.000 1.094 66 I CA 0.676 61.911 61.300 -0.109 0.000 1.393 66 I CB -0.200 37.762 38.000 -0.063 0.000 1.078 66 I HN 0.248 nan 8.210 nan 0.000 0.417 67 L N 0.620 121.788 121.223 -0.093 0.000 2.083 67 L HA -0.129 4.200 4.340 -0.018 0.000 0.209 67 L C 2.651 179.502 176.870 -0.031 0.000 1.083 67 L CA 1.500 56.332 54.840 -0.013 0.000 0.752 67 L CB -1.203 40.841 42.059 -0.025 0.000 0.899 67 L HN 0.345 nan 8.230 nan 0.000 0.433 68 G N -0.278 108.482 108.800 -0.068 0.000 2.499 68 G HA2 -0.280 3.670 3.960 -0.018 0.000 0.221 68 G HA3 -0.280 3.670 3.960 -0.018 0.000 0.221 68 G C 1.610 176.486 174.900 -0.039 0.000 1.109 68 G CA 1.076 46.141 45.100 -0.058 0.000 0.749 68 G HN 0.533 nan 8.290 nan 0.000 0.568 69 S N -0.681 115.004 115.700 -0.025 0.000 2.575 69 S HA 0.355 4.814 4.470 -0.018 0.000 0.215 69 S C 0.766 175.370 174.600 0.006 0.000 0.966 69 S CA -0.553 57.639 58.200 -0.013 0.000 0.911 69 S CB -0.048 63.148 63.200 -0.007 0.000 0.780 69 S HN 0.159 nan 8.310 nan 0.000 0.514 70 L N 2.722 123.964 121.223 0.032 0.000 2.416 70 L HA 0.254 4.583 4.340 -0.018 0.000 0.272 70 L C 0.210 177.089 176.870 0.015 0.000 1.161 70 L CA -0.422 54.476 54.840 0.097 0.000 0.845 70 L CB 0.329 42.482 42.059 0.157 0.000 1.119 70 L HN 0.201 nan 8.230 nan 0.000 0.464 71 N N 3.855 122.483 118.700 -0.119 0.000 3.052 71 N HA 0.185 4.914 4.740 -0.018 0.000 0.302 71 N C -1.379 173.729 175.510 -0.670 0.000 1.332 71 N CA 0.137 52.969 53.050 -0.363 0.000 1.129 71 N CB -0.024 38.228 38.487 -0.391 0.000 1.436 71 N HN 0.367 nan 8.380 nan 0.000 0.536 72 Y N -0.735 119.541 120.300 -0.039 0.000 2.571 72 Y HA 0.389 4.929 4.550 -0.018 0.000 0.341 72 Y C -2.193 173.658 175.900 -0.081 0.000 1.076 72 Y CA -2.263 55.811 58.100 -0.042 0.000 1.029 72 Y CB 1.024 39.463 38.460 -0.034 0.000 1.308 72 Y HN -0.010 nan 8.280 nan 0.000 0.461 73 P HA 0.215 nan 4.420 nan 0.000 0.268 73 P C -1.071 176.093 177.300 -0.228 0.000 1.205 73 P CA 0.120 63.154 63.100 -0.110 0.000 0.771 73 P CB 0.524 32.172 31.700 -0.085 0.000 0.858 74 L N 3.268 124.254 121.223 -0.396 0.000 2.329 74 L HA 0.456 4.785 4.340 -0.018 0.000 0.279 74 L C -0.648 175.761 176.870 -0.768 0.000 1.014 74 L CA -0.857 53.741 54.840 -0.404 0.000 0.814 74 L CB 1.132 43.069 42.059 -0.204 0.000 1.257 74 L HN 0.333 nan 8.230 nan 0.000 0.424 75 Y N 3.555 123.709 120.300 -0.242 0.000 2.345 75 Y HA 0.567 5.107 4.550 -0.017 0.000 0.331 75 Y C -0.330 175.377 175.900 -0.321 0.000 0.959 75 Y CA -0.545 57.255 58.100 -0.501 0.000 1.204 75 Y CB 1.363 39.158 38.460 -1.107 0.000 1.135 75 Y HN 0.307 nan 8.280 nan 0.000 0.477 76 L N 5.961 127.154 121.223 -0.049 0.000 2.341 76 L HA 0.720 5.049 4.340 -0.018 0.000 0.278 76 L C -0.395 176.661 176.870 0.309 0.000 1.005 76 L CA -0.969 53.961 54.840 0.149 0.000 0.818 76 L CB 1.842 43.975 42.059 0.123 0.000 1.259 76 L HN 0.555 nan 8.230 nan 0.000 0.418 77 I N 0.187 120.966 120.570 0.349 0.000 2.828 77 I HA 0.726 4.885 4.170 -0.018 0.000 0.302 77 I C -2.768 173.373 176.117 0.039 0.000 1.101 77 I CA -2.647 58.769 61.300 0.194 0.000 1.031 77 I CB 2.407 40.534 38.000 0.212 0.000 1.231 77 I HN 0.241 nan 8.210 nan 0.000 0.427 78 P HA 0.415 nan 4.420 nan 0.000 0.276 78 P C -0.354 176.802 177.300 -0.240 0.000 1.252 78 P CA -0.083 62.733 63.100 -0.472 0.000 0.802 78 P CB 1.143 32.394 31.700 -0.748 0.000 1.035 79 G N 0.249 108.849 108.800 -0.334 0.000 3.013 79 G HA2 0.236 4.185 3.960 -0.018 0.000 0.278 79 G HA3 0.236 4.185 3.960 -0.018 0.000 0.278 79 G C 0.696 175.459 174.900 -0.230 0.000 1.353 79 G CA -0.697 43.943 45.100 -0.767 0.000 1.043 79 G HN 0.514 nan 8.290 nan 0.000 0.523 80 N N -0.761 117.907 118.700 -0.052 0.000 2.364 80 N HA -0.161 4.568 4.740 -0.018 0.000 0.183 80 N C 1.097 176.659 175.510 0.087 0.000 1.022 80 N CA 1.238 54.371 53.050 0.139 0.000 0.883 80 N CB -0.358 38.297 38.487 0.280 0.000 0.965 80 N HN 0.655 nan 8.380 nan 0.000 0.438 81 H N 0.004 119.087 119.070 0.022 0.000 2.535 81 H HA 0.113 4.658 4.556 -0.019 0.000 0.273 81 H C -0.217 175.137 175.328 0.042 0.000 0.983 81 H CA 0.145 56.219 56.048 0.043 0.000 1.238 81 H CB 0.331 30.101 29.762 0.013 0.000 1.412 81 H HN 0.297 nan 8.280 nan 0.000 0.562 82 D N 1.496 121.991 120.400 0.159 0.000 2.339 82 D HA 0.017 4.646 4.640 -0.018 0.000 0.245 82 D C -0.169 176.268 176.300 0.228 0.000 1.115 82 D CA 0.162 54.322 54.000 0.266 0.000 0.917 82 D CB 1.361 42.344 40.800 0.304 0.000 1.192 82 D HN 0.260 nan 8.370 nan 0.000 0.428 83 D N 0.306 120.912 120.400 0.343 0.000 2.280 83 D HA 0.097 4.726 4.640 -0.018 0.000 0.236 83 D C 0.787 177.176 176.300 0.147 0.000 1.082 83 D CA -0.482 53.641 54.000 0.205 0.000 0.834 83 D CB 1.005 41.943 40.800 0.230 0.000 1.100 83 D HN 0.046 nan 8.370 nan 0.000 0.486 84 K N 2.454 122.889 120.400 0.059 0.000 2.063 84 K HA -0.156 4.153 4.320 -0.018 0.000 0.208 84 K C 1.873 178.498 176.600 0.042 0.000 1.048 84 K CA 1.378 57.670 56.287 0.008 0.000 0.928 84 K CB -0.051 32.429 32.500 -0.033 0.000 0.713 84 K HN 0.508 nan 8.250 nan 0.000 0.442 85 A N 1.189 124.026 122.820 0.029 0.000 1.877 85 A HA -0.125 4.184 4.320 -0.018 0.000 0.216 85 A C 2.118 179.697 177.584 -0.007 0.000 1.186 85 A CA 1.279 53.325 52.037 0.014 0.000 0.620 85 A CB -0.602 18.406 19.000 0.014 0.000 0.822 85 A HN 0.158 nan 8.150 nan 0.000 0.443 86 L N -2.233 118.972 121.223 -0.030 0.000 2.109 86 L HA -0.100 4.229 4.340 -0.018 0.000 0.207 86 L C 2.446 179.064 176.870 -0.420 0.000 1.086 86 L CA 1.243 56.006 54.840 -0.129 0.000 0.760 86 L CB -0.515 41.487 42.059 -0.094 0.000 0.910 86 L HN 0.486 nan 8.230 nan 0.000 0.437 87 F N 0.749 120.328 119.950 -0.619 0.000 2.091 87 F HA -0.306 4.210 4.527 -0.018 0.000 0.299 87 F C 2.266 177.932 175.800 -0.223 0.000 1.103 87 F CA 1.816 59.517 58.000 -0.498 0.000 1.228 87 F CB -0.178 38.733 39.000 -0.147 0.000 0.984 87 F HN -0.074 nan 8.300 nan 0.000 0.477 88 L N 0.561 121.878 121.223 0.156 0.000 2.027 88 L HA -0.177 4.152 4.340 -0.018 0.000 0.206 88 L C 2.458 179.293 176.870 -0.059 0.000 1.074 88 L CA 2.228 57.117 54.840 0.082 0.000 0.745 88 L CB -0.987 41.112 42.059 0.068 0.000 0.898 88 L HN 0.337 nan 8.230 nan 0.000 0.433 89 E N -1.430 118.709 120.200 -0.101 0.000 2.058 89 E HA -0.285 4.054 4.350 -0.018 0.000 0.194 89 E C 1.992 178.416 176.600 -0.293 0.000 0.997 89 E CA 1.987 58.267 56.400 -0.200 0.000 0.801 89 E CB -0.264 29.294 29.700 -0.236 0.000 0.746 89 E HN 0.660 nan 8.360 nan 0.000 0.450 90 Y N -0.571 119.587 120.300 -0.237 0.000 2.436 90 Y HA 0.111 4.650 4.550 -0.019 0.000 0.288 90 Y C 1.858 177.623 175.900 -0.224 0.000 1.112 90 Y CA 0.551 58.527 58.100 -0.207 0.000 1.220 90 Y CB 0.468 38.813 38.460 -0.191 0.000 1.073 90 Y HN 0.027 nan 8.280 nan 0.000 0.552 91 L N -0.625 120.491 121.223 -0.180 0.000 2.638 91 L HA 0.050 4.379 4.340 -0.018 0.000 0.232 91 L C 2.214 178.973 176.870 -0.185 0.000 1.099 91 L CA 0.122 54.805 54.840 -0.262 0.000 0.883 91 L CB -0.124 41.576 42.059 -0.600 0.000 1.136 91 L HN 0.103 nan 8.230 nan 0.000 0.492 92 Q N 1.700 121.426 119.800 -0.123 0.000 2.135 92 Q HA -0.171 4.158 4.340 -0.018 0.000 0.204 92 Q C -0.673 175.284 176.000 -0.071 0.000 0.981 92 Q CA 1.826 57.592 55.803 -0.062 0.000 0.856 92 Q CB -0.842 27.875 28.738 -0.034 0.000 0.902 92 Q HN 0.317 nan 8.270 nan 0.000 0.425 93 P HA -0.088 nan 4.420 nan 0.000 0.222 93 P C 1.059 178.309 177.300 -0.082 0.000 1.147 93 P CA 0.976 64.030 63.100 -0.077 0.000 0.790 93 P CB -0.144 31.509 31.700 -0.079 0.000 0.780 94 L N -2.516 118.648 121.223 -0.098 0.000 2.418 94 L HA 0.046 4.375 4.340 -0.018 0.000 0.218 94 L C 0.937 177.727 176.870 -0.134 0.000 1.125 94 L CA 0.438 55.212 54.840 -0.111 0.000 0.835 94 L CB -0.025 41.964 42.059 -0.117 0.000 0.953 94 L HN 0.029 nan 8.230 nan 0.000 0.454 95 C N 0.748 119.982 119.300 -0.111 0.000 3.493 95 C HA 0.321 4.770 4.460 -0.018 0.000 0.228 95 C C -1.492 173.471 174.990 -0.043 0.000 1.227 95 C CA -1.089 57.864 59.018 -0.109 0.000 1.291 95 C CB 0.208 27.896 27.740 -0.087 0.000 1.820 95 C HN 0.051 nan 8.230 nan 0.000 0.547 96 P HA -0.131 nan 4.420 nan 0.000 0.226 96 P C 1.387 178.697 177.300 0.016 0.000 1.153 96 P CA 1.274 64.365 63.100 -0.015 0.000 0.777 96 P CB 0.042 31.730 31.700 -0.021 0.000 0.794 97 Q N -0.498 119.326 119.800 0.040 0.000 2.482 97 Q HA 0.012 4.341 4.340 -0.018 0.000 0.209 97 Q C 1.938 177.982 176.000 0.074 0.000 0.961 97 Q CA 0.542 56.393 55.803 0.080 0.000 0.945 97 Q CB -1.030 27.793 28.738 0.141 0.000 1.012 97 Q HN 0.331 nan 8.270 nan 0.000 0.515 98 L N 0.279 121.535 121.223 0.055 0.000 2.141 98 L HA -0.035 4.294 4.340 -0.018 0.000 0.209 98 L C 1.302 178.178 176.870 0.009 0.000 1.094 98 L CA 1.117 55.980 54.840 0.039 0.000 0.763 98 L CB -0.523 41.581 42.059 0.076 0.000 0.908 98 L HN 0.518 nan 8.230 nan 0.000 0.437 99 G N -0.771 108.038 108.800 0.016 0.000 2.384 99 G HA2 -0.216 3.733 3.960 -0.018 0.000 0.204 99 G HA3 -0.216 3.733 3.960 -0.018 0.000 0.204 99 G C 0.140 175.041 174.900 0.001 0.000 1.237 99 G CA -0.083 45.020 45.100 0.005 0.000 1.060 99 G HN 0.189 nan 8.290 nan 0.000 0.514 100 S N -0.935 114.762 115.700 -0.005 0.000 2.819 100 S HA 0.447 4.906 4.470 -0.018 0.000 0.249 100 S C -0.294 174.300 174.600 -0.011 0.000 1.030 100 S CA 0.944 59.139 58.200 -0.009 0.000 1.052 100 S CB 0.875 64.069 63.200 -0.010 0.000 1.017 100 S HN 0.817 nan 8.310 nan 0.000 0.576 101 D N 1.818 122.209 120.400 -0.014 0.000 2.441 101 D HA 0.641 5.270 4.640 -0.018 0.000 0.231 101 D C 1.036 177.324 176.300 -0.020 0.000 1.073 101 D CA -0.298 53.692 54.000 -0.018 0.000 0.850 101 D CB 1.553 42.339 40.800 -0.023 0.000 1.062 101 D HN 0.127 nan 8.370 nan 0.000 0.524 102 A N 4.083 126.896 122.820 -0.013 0.000 2.024 102 A HA -0.195 4.114 4.320 -0.018 0.000 0.220 102 A C 1.615 179.181 177.584 -0.031 0.000 1.164 102 A CA 1.266 53.296 52.037 -0.011 0.000 0.643 102 A CB -0.392 18.607 19.000 -0.002 0.000 0.806 102 A HN 0.715 nan 8.150 nan 0.000 0.451 103 N N -0.325 118.358 118.700 -0.028 0.000 2.398 103 N HA 0.026 4.755 4.740 -0.018 0.000 0.188 103 N C -0.221 175.263 175.510 -0.044 0.000 1.122 103 N CA 0.181 53.214 53.050 -0.029 0.000 0.866 103 N CB 0.192 38.670 38.487 -0.015 0.000 0.970 103 N HN 0.355 nan 8.380 nan 0.000 0.462 104 N N 0.655 119.318 118.700 -0.062 0.000 2.628 104 N HA 0.146 4.875 4.740 -0.018 0.000 0.299 104 N C -1.039 174.387 175.510 -0.140 0.000 1.834 104 N CA -0.025 52.965 53.050 -0.100 0.000 0.871 104 N CB 0.683 39.117 38.487 -0.087 0.000 1.377 104 N HN 0.114 nan 8.380 nan 0.000 0.493 105 M N 2.074 121.600 119.600 -0.124 0.000 2.266 105 M HA 0.170 4.639 4.480 -0.018 0.000 0.340 105 M C 0.474 176.669 176.300 -0.174 0.000 1.486 105 M CA 0.551 55.781 55.300 -0.117 0.000 1.209 105 M CB 0.146 32.697 32.600 -0.082 0.000 1.714 105 M HN 0.132 nan 8.290 nan 0.000 0.459 106 R N 3.062 123.415 120.500 -0.246 0.000 2.733 106 R HA 0.850 5.179 4.340 -0.018 0.000 0.272 106 R C -1.590 174.587 176.300 -0.206 0.000 1.029 106 R CA -0.967 54.943 56.100 -0.316 0.000 0.888 106 R CB 1.444 31.284 30.300 -0.767 0.000 1.251 106 R HN 0.816 nan 8.270 nan 0.000 0.464 107 C N -1.179 118.138 119.300 0.028 0.000 3.285 107 C HA 0.943 5.392 4.460 -0.018 0.000 0.325 107 C C -0.816 174.533 174.990 0.599 0.000 1.304 107 C CA -0.403 58.792 59.018 0.294 0.000 1.319 107 C CB 1.391 29.273 27.740 0.236 0.000 1.640 107 C HN 1.148 nan 8.230 nan 0.000 0.477 108 A N 1.228 124.380 122.820 0.553 0.000 2.374 108 A HA 0.902 5.211 4.320 -0.018 0.000 0.317 108 A C -1.021 176.710 177.584 0.245 0.000 1.094 108 A CA -0.556 51.715 52.037 0.390 0.000 0.765 108 A CB 1.404 20.538 19.000 0.224 0.000 1.268 108 A HN 1.650 nan 8.150 nan 0.000 0.438 109 V N 1.623 121.648 119.914 0.186 0.000 2.487 109 V HA 0.352 4.461 4.120 -0.018 0.000 0.298 109 V C -0.420 175.719 176.094 0.075 0.000 1.028 109 V CA -0.138 62.228 62.300 0.110 0.000 0.860 109 V CB 1.788 33.650 31.823 0.065 0.000 0.991 109 V HN 1.022 nan 8.190 nan 0.000 0.427 110 D N 1.082 121.487 120.400 0.007 0.000 2.479 110 D HA 0.132 4.761 4.640 -0.018 0.000 0.218 110 D C 1.172 177.414 176.300 -0.097 0.000 1.177 110 D CA 0.085 54.077 54.000 -0.015 0.000 0.830 110 D CB 0.474 41.267 40.800 -0.011 0.000 1.014 110 D HN 0.532 nan 8.370 nan 0.000 0.503 111 D N -0.325 119.909 120.400 -0.276 0.000 2.219 111 D HA -0.071 4.558 4.640 -0.018 0.000 0.205 111 D C 0.282 176.264 176.300 -0.531 0.000 0.970 111 D CA 0.896 54.574 54.000 -0.536 0.000 0.851 111 D CB 0.226 40.411 40.800 -1.025 0.000 0.943 111 D HN 0.253 nan 8.370 nan 0.000 0.488 112 F N -0.705 119.291 119.950 0.075 0.000 2.585 112 F HA 0.529 5.044 4.527 -0.019 0.000 0.350 112 F C 1.521 177.366 175.800 0.075 0.000 1.074 112 F CA -1.200 56.843 58.000 0.073 0.000 1.032 112 F CB 0.444 39.495 39.000 0.085 0.000 1.330 112 F HN -0.300 nan 8.300 nan 0.000 0.495 113 A N -0.518 122.476 122.820 0.290 0.000 2.070 113 A HA 0.048 4.357 4.320 -0.018 0.000 0.220 113 A C 0.758 178.457 177.584 0.192 0.000 1.159 113 A CA 1.303 53.451 52.037 0.185 0.000 0.656 113 A CB -0.887 18.202 19.000 0.149 0.000 0.800 113 A HN 0.595 nan 8.150 nan 0.000 0.453 114 T N -0.179 114.540 114.554 0.275 0.000 2.807 114 T HA 0.437 4.776 4.350 -0.018 0.000 0.279 114 T C -0.085 174.773 174.700 0.263 0.000 0.993 114 T CA -0.595 61.668 62.100 0.272 0.000 0.970 114 T CB 1.476 70.622 68.868 0.463 0.000 0.950 114 T HN 0.442 nan 8.240 nan 0.000 0.441 115 R N 3.121 123.701 120.500 0.134 0.000 2.491 115 R HA 0.348 4.677 4.340 -0.018 0.000 0.283 115 R C -0.723 175.629 176.300 0.086 0.000 1.072 115 R CA -0.244 55.910 56.100 0.091 0.000 1.048 115 R CB 0.162 30.458 30.300 -0.006 0.000 0.983 115 R HN 0.547 nan 8.270 nan 0.000 0.450 116 L N 6.165 127.464 121.223 0.126 0.000 2.295 116 L HA 0.437 4.766 4.340 -0.018 0.000 0.285 116 L C -0.553 176.281 176.870 -0.061 0.000 1.035 116 L CA -0.793 54.066 54.840 0.032 0.000 0.806 116 L CB 1.354 43.501 42.059 0.145 0.000 1.214 116 L HN 0.492 nan 8.230 nan 0.000 0.426 117 L N 3.749 124.853 121.223 -0.199 0.000 2.343 117 L HA 0.511 4.840 4.340 -0.018 0.000 0.278 117 L C -1.109 175.713 176.870 -0.080 0.000 0.996 117 L CA -0.237 54.613 54.840 0.018 0.000 0.831 117 L CB 1.393 43.465 42.059 0.021 0.000 1.232 117 L HN 0.397 nan 8.230 nan 0.000 0.413 118 F N 4.716 124.851 119.950 0.307 0.000 2.426 118 F HA 0.642 5.159 4.527 -0.016 0.000 0.348 118 F C 0.352 176.210 175.800 0.097 0.000 1.124 118 F CA -0.739 57.395 58.000 0.224 0.000 1.008 118 F CB 1.543 40.640 39.000 0.161 0.000 1.139 118 F HN 0.277 nan 8.300 nan 0.000 0.452 119 I N -1.208 119.498 120.570 0.226 0.000 3.042 119 I HA 0.685 4.844 4.170 -0.018 0.000 0.310 119 I C -1.491 174.668 176.117 0.069 0.000 1.117 119 I CA -1.017 60.322 61.300 0.065 0.000 1.003 119 I CB 2.347 40.378 38.000 0.052 0.000 1.228 119 I HN 0.280 nan 8.210 nan 0.000 0.443 120 D N 1.874 122.269 120.400 -0.007 0.000 2.392 120 D HA 0.318 4.947 4.640 -0.018 0.000 0.228 120 D C 0.489 176.804 176.300 0.025 0.000 1.074 120 D CA -0.424 53.569 54.000 -0.013 0.000 0.838 120 D CB 1.588 42.331 40.800 -0.096 0.000 1.067 120 D HN 0.643 nan 8.370 nan 0.000 0.511 121 S N 1.463 117.224 115.700 0.103 0.000 2.556 121 S HA 0.074 4.533 4.470 -0.018 0.000 0.216 121 S C 0.836 175.484 174.600 0.079 0.000 0.970 121 S CA -0.384 57.873 58.200 0.095 0.000 0.912 121 S CB -0.387 62.910 63.200 0.162 0.000 0.790 121 S HN 0.395 nan 8.310 nan 0.000 0.504 122 S N 1.557 117.337 115.700 0.134 0.000 2.585 122 S HA 0.484 4.943 4.470 -0.018 0.000 0.273 122 S C -0.136 174.498 174.600 0.057 0.000 1.339 122 S CA -0.697 57.586 58.200 0.139 0.000 1.028 122 S CB 0.845 64.102 63.200 0.096 0.000 0.906 122 S HN 0.451 nan 8.310 nan 0.000 0.528 123 R N 0.664 121.189 120.500 0.043 0.000 2.574 123 R HA 0.534 4.863 4.340 -0.018 0.000 0.288 123 R C -0.552 175.748 176.300 -0.000 0.000 1.004 123 R CA -0.596 55.514 56.100 0.018 0.000 0.895 123 R CB 1.876 32.176 30.300 0.001 0.000 1.191 123 R HN 0.957 nan 8.270 nan 0.000 0.444 124 A N 1.192 124.004 122.820 -0.013 0.000 2.540 124 A HA 0.379 4.688 4.320 -0.018 0.000 0.239 124 A C 1.176 178.743 177.584 -0.029 0.000 1.061 124 A CA 1.174 53.203 52.037 -0.013 0.000 0.758 124 A CB -0.150 18.841 19.000 -0.016 0.000 0.991 124 A HN 1.122 nan 8.150 nan 0.000 0.502 125 G N 0.552 109.342 108.800 -0.016 0.000 2.176 125 G HA2 -0.061 3.888 3.960 -0.018 0.000 0.253 125 G HA3 -0.061 3.888 3.960 -0.018 0.000 0.253 125 G C 0.417 175.305 174.900 -0.020 0.000 0.979 125 G CA 1.008 46.094 45.100 -0.022 0.000 0.641 125 G HN 2.034 nan 8.290 nan 0.000 0.530 126 T N -1.778 112.771 114.554 -0.008 0.000 2.868 126 T HA 0.623 4.962 4.350 -0.018 0.000 0.306 126 T C 1.121 175.857 174.700 0.059 0.000 1.224 126 T CA 0.796 62.902 62.100 0.011 0.000 1.012 126 T CB 1.481 70.340 68.868 -0.014 0.000 1.221 126 T HN 0.264 nan 8.240 nan 0.000 0.499 127 S N 1.090 116.851 115.700 0.102 0.000 2.501 127 S HA 0.183 4.642 4.470 -0.018 0.000 0.220 127 S C 0.654 175.435 174.600 0.302 0.000 0.997 127 S CA 0.174 58.507 58.200 0.221 0.000 0.919 127 S CB -0.049 63.290 63.200 0.232 0.000 0.778 127 S HN 0.529 nan 8.310 nan 0.000 0.523 128 K N 1.648 122.135 120.400 0.145 0.000 2.319 128 K HA 0.350 4.659 4.320 -0.018 0.000 0.265 128 K C 0.692 177.138 176.600 -0.257 0.000 1.000 128 K CA -0.174 56.144 56.287 0.053 0.000 0.943 128 K CB 0.351 32.885 32.500 0.057 0.000 0.950 128 K HN 0.209 nan 8.250 nan 0.000 0.485 129 G N 1.019 109.458 108.800 -0.602 0.000 2.537 129 G HA2 0.236 4.185 3.960 -0.018 0.000 0.273 129 G HA3 0.236 4.185 3.960 -0.018 0.000 0.273 129 G C -1.433 173.392 174.900 -0.126 0.000 1.189 129 G CA -0.522 44.053 45.100 -0.875 0.000 0.881 129 G HN 0.672 nan 8.290 nan 0.000 0.535 130 W N 1.952 123.078 121.300 -0.290 0.000 3.544 130 W HA 0.381 5.032 4.660 -0.016 0.000 0.326 130 W C -1.899 174.546 176.519 -0.122 0.000 1.137 130 W CA -0.746 56.499 57.345 -0.166 0.000 1.252 130 W CB 1.138 30.523 29.460 -0.125 0.000 1.302 130 W HN 0.317 nan 8.180 nan 0.000 0.467 131 L N 6.142 126.935 121.223 -0.716 0.000 2.261 131 L HA 0.226 4.555 4.340 -0.018 0.000 0.289 131 L C 1.247 177.779 176.870 -0.563 0.000 1.059 131 L CA -0.098 54.435 54.840 -0.512 0.000 0.816 131 L CB 1.214 43.003 42.059 -0.449 0.000 1.191 131 L HN 0.334 nan 8.230 nan 0.000 0.431 132 T N -2.316 112.128 114.554 -0.182 0.000 2.868 132 T HA 0.099 4.438 4.350 -0.018 0.000 0.292 132 T C 0.832 175.512 174.700 -0.034 0.000 1.028 132 T CA -0.810 61.290 62.100 -0.000 0.000 1.059 132 T CB 1.309 70.238 68.868 0.102 0.000 0.991 132 T HN 0.438 nan 8.240 nan 0.000 0.531 133 D N 0.493 120.910 120.400 0.028 0.000 2.116 133 D HA -0.122 4.507 4.640 -0.018 0.000 0.193 133 D C 1.989 178.310 176.300 0.035 0.000 0.998 133 D CA 1.460 55.475 54.000 0.024 0.000 0.836 133 D CB -0.157 40.674 40.800 0.051 0.000 0.951 133 D HN 0.757 nan 8.370 nan 0.000 0.449 134 E N -0.177 120.049 120.200 0.044 0.000 2.058 134 E HA -0.152 4.187 4.350 -0.018 0.000 0.194 134 E C 2.043 178.687 176.600 0.074 0.000 0.997 134 E CA 1.400 57.832 56.400 0.054 0.000 0.801 134 E CB -0.052 29.665 29.700 0.029 0.000 0.746 134 E HN 0.269 nan 8.360 nan 0.000 0.450 135 T N 1.186 115.758 114.554 0.031 0.000 2.708 135 T HA -0.137 4.202 4.350 -0.018 0.000 0.266 135 T C 2.010 176.781 174.700 0.118 0.000 1.037 135 T CA 0.999 63.126 62.100 0.046 0.000 1.146 135 T CB -0.201 68.654 68.868 -0.021 0.000 0.865 135 T HN 0.068 nan 8.240 nan 0.000 0.435 136 I N 1.164 121.756 120.570 0.036 0.000 2.226 136 I HA -0.170 3.989 4.170 -0.018 0.000 0.245 136 I C 2.739 178.890 176.117 0.056 0.000 1.100 136 I CA 1.111 62.422 61.300 0.019 0.000 1.374 136 I CB -0.320 37.651 38.000 -0.049 0.000 1.057 136 I HN 0.231 nan 8.210 nan 0.000 0.413 137 S N -0.262 115.484 115.700 0.076 0.000 2.382 137 S HA -0.276 4.183 4.470 -0.018 0.000 0.228 137 S C 1.932 176.607 174.600 0.125 0.000 1.027 137 S CA 1.203 59.452 58.200 0.081 0.000 0.991 137 S CB -0.591 62.655 63.200 0.077 0.000 0.823 137 S HN 0.600 nan 8.310 nan 0.000 0.469 138 W N 1.096 122.383 121.300 -0.021 0.000 2.381 138 W HA 0.022 4.672 4.660 -0.017 0.000 0.301 138 W C 1.705 178.197 176.519 -0.044 0.000 1.205 138 W CA 0.664 57.999 57.345 -0.018 0.000 1.285 138 W CB -0.367 29.090 29.460 -0.006 0.000 1.133 138 W HN 0.263 nan 8.180 nan 0.000 0.521 139 L N 1.336 122.664 121.223 0.176 0.000 1.989 139 L HA -0.233 4.096 4.340 -0.018 0.000 0.211 139 L C 2.420 179.126 176.870 -0.274 0.000 1.071 139 L CA 2.487 57.275 54.840 -0.086 0.000 0.749 139 L CB -1.749 40.328 42.059 0.030 0.000 0.890 139 L HN 0.203 nan 8.230 nan 0.000 0.431 140 E N -0.868 119.229 120.200 -0.171 0.000 2.049 140 E HA -0.273 4.066 4.350 -0.018 0.000 0.198 140 E C 2.164 178.640 176.600 -0.207 0.000 1.007 140 E CA 1.646 57.927 56.400 -0.199 0.000 0.809 140 E CB -0.101 29.583 29.700 -0.026 0.000 0.749 140 E HN 0.473 nan 8.360 nan 0.000 0.450 141 A N 0.517 123.250 122.820 -0.144 0.000 1.902 141 A HA -0.232 4.077 4.320 -0.018 0.000 0.217 141 A C 2.168 179.617 177.584 -0.226 0.000 1.181 141 A CA 1.536 53.515 52.037 -0.097 0.000 0.623 141 A CB -0.519 18.419 19.000 -0.103 0.000 0.818 141 A HN 0.274 nan 8.150 nan 0.000 0.443 142 Q N -0.296 119.226 119.800 -0.464 0.000 2.084 142 Q HA -0.090 4.239 4.340 -0.018 0.000 0.202 142 Q C 2.216 177.985 176.000 -0.384 0.000 0.978 142 Q CA 1.341 56.835 55.803 -0.515 0.000 0.844 142 Q CB -0.458 27.799 28.738 -0.802 0.000 0.898 142 Q HN 0.733 nan 8.270 nan 0.000 0.426 143 L N -0.642 120.299 121.223 -0.471 0.000 2.056 143 L HA -0.142 4.187 4.340 -0.018 0.000 0.207 143 L C 2.315 178.977 176.870 -0.347 0.000 1.078 143 L CA 0.803 55.302 54.840 -0.568 0.000 0.749 143 L CB -0.463 40.914 42.059 -1.138 0.000 0.901 143 L HN 0.111 nan 8.230 nan 0.000 0.433 144 F N 1.388 121.100 119.950 -0.397 0.000 2.113 144 F HA -0.181 4.333 4.527 -0.022 0.000 0.297 144 F C 2.351 178.130 175.800 -0.035 0.000 1.103 144 F CA 1.645 59.640 58.000 -0.009 0.000 1.248 144 F CB -0.162 38.877 39.000 0.064 0.000 0.999 144 F HN -0.022 nan 8.300 nan 0.000 0.475 145 E N -0.159 119.914 120.200 -0.212 0.000 2.153 145 E HA -0.059 4.280 4.350 -0.018 0.000 0.194 145 E C 2.448 178.914 176.600 -0.223 0.000 0.988 145 E CA 1.162 57.391 56.400 -0.286 0.000 0.811 145 E CB -0.875 28.712 29.700 -0.188 0.000 0.746 145 E HN 0.488 nan 8.360 nan 0.000 0.466 146 G N -0.269 108.424 108.800 -0.178 0.000 2.470 146 G HA2 -0.053 3.896 3.960 -0.018 0.000 0.220 146 G HA3 -0.053 3.896 3.960 -0.018 0.000 0.220 146 G C 1.138 175.983 174.900 -0.092 0.000 1.121 146 G CA 0.742 45.765 45.100 -0.128 0.000 0.766 146 G HN 0.537 nan 8.290 nan 0.000 0.553 147 G N 0.774 109.520 108.800 -0.089 0.000 2.634 147 G HA2 -0.429 3.520 3.960 -0.018 0.000 0.318 147 G HA3 -0.429 3.520 3.960 -0.018 0.000 0.318 147 G C 0.969 175.870 174.900 0.002 0.000 1.207 147 G CA 0.849 45.920 45.100 -0.049 0.000 0.987 147 G HN 0.288 nan 8.290 nan 0.000 0.547 148 D N 1.279 121.675 120.400 -0.008 0.000 2.218 148 D HA 0.018 4.647 4.640 -0.018 0.000 0.204 148 D C 1.520 177.826 176.300 0.010 0.000 0.976 148 D CA 1.311 55.315 54.000 0.007 0.000 0.853 148 D CB -0.000 40.801 40.800 0.002 0.000 0.939 148 D HN 0.544 nan 8.370 nan 0.000 0.481 149 K N 1.575 121.975 120.400 -0.001 0.000 2.322 149 K HA 0.132 4.441 4.320 -0.018 0.000 0.283 149 K C -2.473 174.131 176.600 0.006 0.000 1.042 149 K CA -1.540 54.753 56.287 0.009 0.000 0.958 149 K CB 1.054 33.556 32.500 0.004 0.000 0.984 149 K HN -0.131 nan 8.250 nan 0.000 0.473 150 P HA 0.076 nan 4.420 nan 0.000 0.271 150 P C -1.391 175.894 177.300 -0.026 0.000 1.233 150 P CA -0.345 62.756 63.100 0.002 0.000 0.789 150 P CB 0.954 32.673 31.700 0.031 0.000 0.951 151 A N 0.657 123.417 122.820 -0.099 0.000 2.475 151 A HA 0.708 5.017 4.320 -0.018 0.000 0.301 151 A C -0.806 176.600 177.584 -0.297 0.000 1.059 151 A CA -0.406 51.537 52.037 -0.156 0.000 0.710 151 A CB 1.265 20.162 19.000 -0.172 0.000 1.288 151 A HN 0.413 nan 8.150 nan 0.000 0.408 152 T N 1.949 116.279 114.554 -0.374 0.000 2.848 152 T HA 0.549 4.888 4.350 -0.018 0.000 0.285 152 T C -0.565 173.776 174.700 -0.599 0.000 0.995 152 T CA -0.042 61.667 62.100 -0.653 0.000 0.970 152 T CB 0.641 68.902 68.868 -1.011 0.000 0.976 152 T HN 0.459 nan 8.240 nan 0.000 0.441 153 I N 3.199 123.398 120.570 -0.619 0.000 2.392 153 I HA 0.478 4.637 4.170 -0.018 0.000 0.295 153 I C -0.929 174.832 176.117 -0.593 0.000 0.985 153 I CA -0.750 60.279 61.300 -0.452 0.000 1.221 153 I CB 1.185 39.030 38.000 -0.258 0.000 1.366 153 I HN 0.518 nan 8.210 nan 0.000 0.467 154 F N 6.904 126.727 119.950 -0.212 0.000 2.426 154 F HA 0.590 5.108 4.527 -0.016 0.000 0.348 154 F C 0.211 176.054 175.800 0.071 0.000 1.124 154 F CA -0.620 57.355 58.000 -0.042 0.000 1.008 154 F CB 1.477 40.433 39.000 -0.074 0.000 1.139 154 F HN 0.291 nan 8.300 nan 0.000 0.452 155 M N 0.636 120.392 119.600 0.261 0.000 2.575 155 M HA 0.475 4.944 4.480 -0.018 0.000 0.284 155 M C -0.404 176.049 176.300 0.256 0.000 1.253 155 M CA -0.820 54.615 55.300 0.225 0.000 0.861 155 M CB 2.167 34.840 32.600 0.122 0.000 1.733 155 M HN 0.553 nan 8.290 nan 0.000 0.462 156 H N 0.418 119.577 119.070 0.148 0.000 2.299 156 H HA 0.142 4.687 4.556 -0.018 0.000 0.302 156 H C -0.306 175.006 175.328 -0.028 0.000 1.078 156 H CA 2.136 58.219 56.048 0.058 0.000 1.323 156 H CB 0.116 29.853 29.762 -0.041 0.000 1.381 156 H HN 0.712 nan 8.280 nan 0.000 0.498 157 H N 0.836 119.879 119.070 -0.046 0.000 2.527 157 H HA 0.240 4.785 4.556 -0.019 0.000 0.321 157 H C -2.186 173.116 175.328 -0.043 0.000 1.087 157 H CA -2.514 53.442 56.048 -0.154 0.000 1.337 157 H CB 0.708 30.373 29.762 -0.162 0.000 1.440 157 H HN 0.318 nan 8.280 nan 0.000 0.490 158 P HA -0.005 nan 4.420 nan 0.000 0.268 158 P C -2.118 175.206 177.300 0.040 0.000 1.205 158 P CA -1.470 61.672 63.100 0.070 0.000 0.771 158 P CB 0.658 32.413 31.700 0.090 0.000 0.858 159 P HA 0.112 nan 4.420 nan 0.000 0.257 159 P C -0.253 176.993 177.300 -0.091 0.000 1.325 159 P CA 0.507 63.560 63.100 -0.079 0.000 0.850 159 P CB 0.066 31.687 31.700 -0.132 0.000 1.324 160 L N -3.601 117.595 121.223 -0.045 0.000 2.582 160 L HA 0.779 5.108 4.340 -0.018 0.000 0.257 160 L C -3.204 173.679 176.870 0.022 0.000 0.974 160 L CA -2.619 52.199 54.840 -0.036 0.000 0.851 160 L CB 1.958 43.967 42.059 -0.083 0.000 1.424 160 L HN -0.431 nan 8.230 nan 0.000 0.412 161 P HA 0.316 nan 4.420 nan 0.000 0.274 161 P C -0.256 177.093 177.300 0.082 0.000 1.231 161 P CA -0.257 62.878 63.100 0.058 0.000 0.790 161 P CB 1.436 33.166 31.700 0.050 0.000 0.951 162 L N 0.419 121.704 121.223 0.104 0.000 3.016 162 L HA 0.329 4.658 4.340 -0.018 0.000 0.267 162 L C 1.409 178.434 176.870 0.259 0.000 1.182 162 L CA 0.289 55.234 54.840 0.174 0.000 0.997 162 L CB 0.001 42.180 42.059 0.200 0.000 1.354 162 L HN 0.713 nan 8.230 nan 0.000 0.569 163 G N 0.906 109.796 108.800 0.150 0.000 2.159 163 G HA2 -0.352 3.597 3.960 -0.018 0.000 0.256 163 G HA3 -0.352 3.597 3.960 -0.018 0.000 0.256 163 G C 0.111 174.921 174.900 -0.150 0.000 0.977 163 G CA 0.315 45.511 45.100 0.160 0.000 0.652 163 G HN 0.534 nan 8.290 nan 0.000 0.531 164 N N 0.326 118.826 118.700 -0.334 0.000 2.415 164 N HA 0.576 5.305 4.740 -0.018 0.000 0.246 164 N C 1.663 176.957 175.510 -0.360 0.000 1.078 164 N CA 0.531 53.172 53.050 -0.682 0.000 0.942 164 N CB 0.508 38.697 38.487 -0.497 0.000 1.140 164 N HN 0.369 nan 8.380 nan 0.000 0.501 165 A N 3.244 125.850 122.820 -0.356 0.000 1.940 165 A HA -0.238 4.071 4.320 -0.018 0.000 0.219 165 A C 2.019 179.515 177.584 -0.147 0.000 1.176 165 A CA 1.345 53.246 52.037 -0.226 0.000 0.631 165 A CB -0.481 18.401 19.000 -0.198 0.000 0.814 165 A HN 0.861 nan 8.150 nan 0.000 0.446 166 Q N -1.824 117.891 119.800 -0.143 0.000 2.083 166 Q HA -0.099 4.230 4.340 -0.018 0.000 0.198 166 Q C 1.845 177.798 176.000 -0.078 0.000 0.969 166 Q CA 1.487 57.233 55.803 -0.095 0.000 0.838 166 Q CB -0.071 28.619 28.738 -0.080 0.000 0.900 166 Q HN 0.544 nan 8.270 nan 0.000 0.436 167 M N -0.096 119.447 119.600 -0.095 0.000 2.545 167 M HA 0.015 4.484 4.480 -0.018 0.000 0.264 167 M C 1.218 177.525 176.300 0.012 0.000 1.155 167 M CA 0.719 55.980 55.300 -0.066 0.000 1.162 167 M CB -0.486 32.062 32.600 -0.087 0.000 1.330 167 M HN 0.085 nan 8.290 nan 0.000 0.479 168 D N 1.156 121.547 120.400 -0.015 0.000 2.116 168 D HA -0.136 4.493 4.640 -0.018 0.000 0.193 168 D C -0.769 175.562 176.300 0.051 0.000 0.998 168 D CA 1.580 55.592 54.000 0.020 0.000 0.836 168 D CB -1.715 39.074 40.800 -0.019 0.000 0.951 168 D HN 0.223 nan 8.370 nan 0.000 0.449 169 P HA -0.071 nan 4.420 nan 0.000 0.221 169 P C 1.158 178.517 177.300 0.097 0.000 1.145 169 P CA 0.933 64.062 63.100 0.049 0.000 0.795 169 P CB -0.176 31.539 31.700 0.025 0.000 0.775 170 I N -6.379 114.282 120.570 0.151 0.000 3.856 170 I HA 0.503 4.662 4.170 -0.018 0.000 0.330 170 I C 0.713 177.080 176.117 0.416 0.000 1.546 170 I CA -0.866 60.597 61.300 0.271 0.000 1.132 170 I CB -0.117 38.080 38.000 0.329 0.000 1.157 170 I HN -0.267 nan 8.210 nan 0.000 0.440 171 A N 0.826 123.811 122.820 0.275 0.000 2.261 171 A HA 0.177 4.486 4.320 -0.018 0.000 0.275 171 A C 0.326 177.985 177.584 0.125 0.000 1.246 171 A CA -0.159 52.025 52.037 0.243 0.000 0.810 171 A CB -0.057 19.033 19.000 0.149 0.000 1.168 171 A HN 0.567 nan 8.150 nan 0.000 0.506 172 C N 0.181 119.516 119.300 0.059 0.000 2.663 172 C HA 0.172 4.621 4.460 -0.018 0.000 0.398 172 C C 1.842 176.816 174.990 -0.026 0.000 1.356 172 C CA 0.371 59.359 59.018 -0.050 0.000 1.629 172 C CB -1.837 25.859 27.740 -0.072 0.000 2.402 172 C HN 1.049 nan 8.230 nan 0.000 0.598 173 E N 3.290 123.510 120.200 0.034 0.000 2.077 173 E HA -0.192 4.147 4.350 -0.018 0.000 0.193 173 E C 1.239 177.865 176.600 0.044 0.000 0.989 173 E CA 1.813 58.289 56.400 0.127 0.000 0.800 173 E CB 0.024 29.914 29.700 0.317 0.000 0.746 173 E HN 0.954 nan 8.360 nan 0.000 0.452 174 N N -1.269 117.301 118.700 -0.217 0.000 2.538 174 N HA 0.169 4.898 4.740 -0.018 0.000 0.291 174 N C 1.222 176.314 175.510 -0.698 0.000 1.323 174 N CA 0.128 52.852 53.050 -0.544 0.000 0.934 174 N CB 1.028 38.975 38.487 -0.901 0.000 1.255 174 N HN 0.104 nan 8.380 nan 0.000 0.509 175 G N 1.899 110.486 108.800 -0.357 0.000 2.475 175 G HA2 -0.390 3.559 3.960 -0.018 0.000 0.220 175 G HA3 -0.390 3.559 3.960 -0.018 0.000 0.220 175 G C 1.397 176.116 174.900 -0.303 0.000 1.125 175 G CA 1.254 46.186 45.100 -0.280 0.000 0.755 175 G HN 0.790 nan 8.290 nan 0.000 0.565 176 H N 0.579 119.561 119.070 -0.147 0.000 2.466 176 H HA -0.106 4.438 4.556 -0.019 0.000 0.297 176 H C 2.337 177.586 175.328 -0.132 0.000 1.113 176 H CA 1.317 57.285 56.048 -0.135 0.000 1.273 176 H CB -0.413 29.295 29.762 -0.090 0.000 1.371 176 H HN 0.375 nan 8.280 nan 0.000 0.528 177 R N 0.045 120.243 120.500 -0.502 0.000 2.115 177 R HA -0.039 4.290 4.340 -0.018 0.000 0.230 177 R C 2.497 178.701 176.300 -0.160 0.000 1.111 177 R CA 1.082 57.025 56.100 -0.261 0.000 0.976 177 R CB -0.090 29.982 30.300 -0.380 0.000 0.870 177 R HN 0.245 nan 8.270 nan 0.000 0.445 178 L N 0.436 121.540 121.223 -0.198 0.000 2.131 178 L HA -0.022 4.307 4.340 -0.018 0.000 0.206 178 L C 1.715 178.509 176.870 -0.128 0.000 1.087 178 L CA 1.391 56.144 54.840 -0.144 0.000 0.767 178 L CB -0.263 41.701 42.059 -0.159 0.000 0.917 178 L HN 0.027 nan 8.230 nan 0.000 0.441 179 L N 0.106 121.216 121.223 -0.189 0.000 2.131 179 L HA -0.096 4.233 4.340 -0.018 0.000 0.210 179 L C 2.680 179.534 176.870 -0.026 0.000 1.092 179 L CA 1.811 56.500 54.840 -0.251 0.000 0.759 179 L CB -1.771 39.985 42.059 -0.504 0.000 0.903 179 L HN 0.360 nan 8.230 nan 0.000 0.435 180 A N -1.211 121.610 122.820 0.001 0.000 1.933 180 A HA -0.150 4.159 4.320 -0.018 0.000 0.218 180 A C 2.144 179.773 177.584 0.075 0.000 1.175 180 A CA 1.257 53.326 52.037 0.053 0.000 0.628 180 A CB -0.529 18.501 19.000 0.049 0.000 0.814 180 A HN 0.289 nan 8.150 nan 0.000 0.444 181 L N -0.340 120.930 121.223 0.079 0.000 2.093 181 L HA -0.101 4.228 4.340 -0.018 0.000 0.208 181 L C 2.620 179.607 176.870 0.196 0.000 1.085 181 L CA 1.252 56.199 54.840 0.179 0.000 0.755 181 L CB -1.097 41.019 42.059 0.095 0.000 0.904 181 L HN 0.215 nan 8.230 nan 0.000 0.435 182 V N -0.398 119.580 119.914 0.107 0.000 2.282 182 V HA -0.327 3.782 4.120 -0.018 0.000 0.249 182 V C 2.448 178.619 176.094 0.130 0.000 1.057 182 V CA 1.805 64.177 62.300 0.120 0.000 1.032 182 V CB -0.596 31.324 31.823 0.163 0.000 0.645 182 V HN 0.460 nan 8.190 nan 0.000 0.447 183 E N -0.417 119.868 120.200 0.141 0.000 2.085 183 E HA -0.216 4.123 4.350 -0.018 0.000 0.194 183 E C 2.515 179.109 176.600 -0.010 0.000 0.994 183 E CA 1.220 57.663 56.400 0.072 0.000 0.801 183 E CB -0.167 29.584 29.700 0.084 0.000 0.743 183 E HN 0.481 nan 8.360 nan 0.000 0.453 184 R N -0.532 119.949 120.500 -0.032 0.000 2.119 184 R HA 0.032 4.361 4.340 -0.018 0.000 0.222 184 R C 0.035 176.065 176.300 -0.450 0.000 1.088 184 R CA 0.539 56.481 56.100 -0.263 0.000 0.984 184 R CB 0.254 30.347 30.300 -0.346 0.000 0.884 184 R HN 0.059 nan 8.270 nan 0.000 0.447 185 F N 0.405 120.350 119.950 -0.008 0.000 2.443 185 F HA 0.322 4.843 4.527 -0.010 0.000 0.369 185 F C -1.745 174.042 175.800 -0.022 0.000 1.090 185 F CA -2.606 55.389 58.000 -0.009 0.000 1.129 185 F CB 1.858 40.849 39.000 -0.015 0.000 1.367 185 F HN -0.199 nan 8.300 nan 0.000 0.465 186 P HA -0.137 nan 4.420 nan 0.000 0.223 186 P C 1.681 179.009 177.300 0.046 0.000 1.144 186 P CA 1.146 64.273 63.100 0.046 0.000 0.783 186 P CB 0.298 32.009 31.700 0.018 0.000 0.771 187 S N -0.802 114.948 115.700 0.082 0.000 2.419 187 S HA -0.091 4.368 4.470 -0.018 0.000 0.233 187 S C 0.853 175.439 174.600 -0.023 0.000 1.016 187 S CA 0.356 58.577 58.200 0.036 0.000 0.974 187 S CB -0.738 62.493 63.200 0.052 0.000 0.786 187 S HN 0.065 nan 8.310 nan 0.000 0.492 188 L N 2.860 124.073 121.223 -0.016 0.000 2.295 188 L HA 0.314 4.643 4.340 -0.018 0.000 0.288 188 L C 0.855 177.652 176.870 -0.122 0.000 1.079 188 L CA 0.509 55.291 54.840 -0.097 0.000 0.830 188 L CB 0.565 42.580 42.059 -0.072 0.000 1.200 188 L HN 0.085 nan 8.230 nan 0.000 0.438 189 T N 0.926 115.362 114.554 -0.197 0.000 3.043 189 T HA 0.446 4.785 4.350 -0.018 0.000 0.272 189 T C 0.597 175.086 174.700 -0.353 0.000 0.990 189 T CA -0.438 61.538 62.100 -0.207 0.000 0.897 189 T CB 0.129 68.911 68.868 -0.144 0.000 1.111 189 T HN 0.408 nan 8.240 nan 0.000 0.529 190 R N 0.694 120.881 120.500 -0.522 0.000 2.651 190 R HA 0.659 4.988 4.340 -0.018 0.000 0.278 190 R C -1.592 174.220 176.300 -0.814 0.000 1.010 190 R CA -0.722 54.890 56.100 -0.814 0.000 0.896 190 R CB 2.006 31.581 30.300 -1.209 0.000 1.211 190 R HN 0.317 nan 8.270 nan 0.000 0.456 191 I N 3.083 123.132 120.570 -0.870 0.000 2.500 191 I HA 0.389 4.548 4.170 -0.018 0.000 0.286 191 I C -0.999 174.699 176.117 -0.699 0.000 1.063 191 I CA -0.576 60.332 61.300 -0.654 0.000 1.062 191 I CB 1.319 39.103 38.000 -0.360 0.000 1.223 191 I HN 0.298 nan 8.210 nan 0.000 0.435 192 F N 4.710 124.484 119.950 -0.293 0.000 2.469 192 F HA 0.653 5.171 4.527 -0.016 0.000 0.332 192 F C 0.106 175.982 175.800 0.127 0.000 1.103 192 F CA -0.645 57.339 58.000 -0.027 0.000 0.979 192 F CB 1.671 40.744 39.000 0.122 0.000 1.137 192 F HN 0.343 nan 8.300 nan 0.000 0.463 193 C N 0.965 120.470 119.300 0.342 0.000 2.889 193 C HA 0.865 5.314 4.460 -0.018 0.000 0.307 193 C C 0.835 175.924 174.990 0.166 0.000 1.251 193 C CA -0.828 58.318 59.018 0.213 0.000 1.593 193 C CB 1.238 29.034 27.740 0.093 0.000 2.104 193 C HN 1.035 nan 8.230 nan 0.000 0.476 194 G N -0.519 108.313 108.800 0.054 0.000 3.182 194 G HA2 0.461 4.410 3.960 -0.018 0.000 0.167 194 G HA3 0.461 4.410 3.960 -0.018 0.000 0.167 194 G C 0.445 175.235 174.900 -0.183 0.000 1.537 194 G CA 1.196 46.266 45.100 -0.051 0.000 1.046 194 G HN 1.115 nan 8.290 nan 0.000 0.580 195 H N -1.384 117.404 119.070 -0.470 0.000 4.843 195 H HA -0.195 4.350 4.556 -0.019 0.000 0.075 195 H C 1.755 177.143 175.328 0.100 0.000 0.584 195 H CA 2.299 58.153 56.048 -0.323 0.000 1.038 195 H CB -1.254 28.164 29.762 -0.573 0.000 0.452 195 H HN 0.382 nan 8.280 nan 0.000 0.765 196 N N 1.045 119.790 118.700 0.075 0.000 2.422 196 N HA 0.040 4.769 4.740 -0.018 0.000 0.181 196 N C -0.328 175.286 175.510 0.173 0.000 1.080 196 N CA 0.957 54.045 53.050 0.063 0.000 0.893 196 N CB -0.060 38.472 38.487 0.074 0.000 0.973 196 N HN 0.668 nan 8.380 nan 0.000 0.456 197 H N -0.851 118.192 119.070 -0.045 0.000 2.604 197 H HA -0.160 4.385 4.556 -0.018 0.000 0.321 197 H C -0.540 174.777 175.328 -0.018 0.000 1.132 197 H CA 0.708 56.719 56.048 -0.062 0.000 1.129 197 H CB -1.425 28.256 29.762 -0.135 0.000 1.526 197 H HN 0.112 nan 8.280 nan 0.000 0.415 198 S N 0.398 116.156 115.700 0.097 0.000 2.542 198 S HA 0.342 4.801 4.470 -0.018 0.000 0.276 198 S C -1.008 173.634 174.600 0.069 0.000 1.148 198 S CA -0.987 57.269 58.200 0.092 0.000 0.886 198 S CB 1.662 64.945 63.200 0.138 0.000 1.109 198 S HN 0.283 nan 8.310 nan 0.000 0.458 199 L N 4.446 125.701 121.223 0.053 0.000 2.363 199 L HA 0.555 4.884 4.340 -0.018 0.000 0.286 199 L C -0.417 176.490 176.870 0.061 0.000 1.106 199 L CA 0.871 55.742 54.840 0.052 0.000 0.859 199 L CB 0.252 42.331 42.059 0.033 0.000 1.223 199 L HN 0.726 nan 8.230 nan 0.000 0.446 200 T N 6.765 121.369 114.554 0.084 0.000 2.840 200 T HA 0.618 4.957 4.350 -0.018 0.000 0.287 200 T C -0.326 174.424 174.700 0.084 0.000 0.991 200 T CA -0.517 61.631 62.100 0.081 0.000 0.964 200 T CB 1.201 70.152 68.868 0.139 0.000 0.954 200 T HN 0.610 nan 8.240 nan 0.000 0.438 201 M N 1.413 121.050 119.600 0.062 0.000 2.591 201 M HA 0.887 5.356 4.480 -0.018 0.000 0.306 201 M C -0.854 175.473 176.300 0.045 0.000 1.190 201 M CA -0.673 54.666 55.300 0.064 0.000 0.889 201 M CB 2.614 35.262 32.600 0.080 0.000 1.728 201 M HN 0.500 nan 8.290 nan 0.000 0.458 202 T N 0.050 114.626 114.554 0.037 0.000 2.731 202 T HA 0.412 4.751 4.350 -0.018 0.000 0.300 202 T C -2.190 172.525 174.700 0.025 0.000 1.283 202 T CA -0.476 61.646 62.100 0.037 0.000 1.005 202 T CB 2.237 71.139 68.868 0.057 0.000 1.420 202 T HN 0.863 nan 8.240 nan 0.000 0.503 203 Q N 1.699 121.523 119.800 0.040 0.000 2.305 203 Q HA 0.395 4.724 4.340 -0.018 0.000 0.271 203 Q C -2.321 173.731 176.000 0.087 0.000 1.046 203 Q CA -0.647 55.175 55.803 0.032 0.000 0.798 203 Q CB 1.888 30.628 28.738 0.004 0.000 1.286 203 Q HN 0.811 nan 8.270 nan 0.000 0.435 204 Y N 6.067 126.336 120.300 -0.052 0.000 2.327 204 Y HA 0.406 4.949 4.550 -0.013 0.000 0.325 204 Y C 0.148 176.019 175.900 -0.047 0.000 0.999 204 Y CA -0.169 57.906 58.100 -0.042 0.000 1.195 204 Y CB 0.620 39.053 38.460 -0.044 0.000 1.132 204 Y HN 0.908 nan 8.280 nan 0.000 0.455 205 R N 1.265 121.542 120.500 -0.373 0.000 3.853 205 R HA -0.309 4.020 4.340 -0.018 0.000 0.440 205 R C 1.401 177.641 176.300 -0.100 0.000 0.241 205 R CA 1.552 57.510 56.100 -0.237 0.000 1.395 205 R CB -1.252 28.921 30.300 -0.212 0.000 0.984 205 R HN 0.839 nan 8.270 nan 0.000 0.570 206 Q N 2.362 122.125 119.800 -0.062 0.000 2.482 206 Q HA 0.227 4.556 4.340 -0.018 0.000 0.209 206 Q C 0.113 176.081 176.000 -0.053 0.000 0.961 206 Q CA 1.332 57.108 55.803 -0.046 0.000 0.945 206 Q CB 0.344 29.061 28.738 -0.035 0.000 1.012 206 Q HN 0.508 nan 8.270 nan 0.000 0.515 207 A N 1.658 124.452 122.820 -0.043 0.000 2.276 207 A HA 0.549 4.858 4.320 -0.018 0.000 0.316 207 A C -0.799 176.723 177.584 -0.104 0.000 1.229 207 A CA -0.747 51.233 52.037 -0.095 0.000 0.851 207 A CB 0.509 19.459 19.000 -0.083 0.000 1.165 207 A HN 0.472 nan 8.150 nan 0.000 0.513 208 L N 4.032 125.149 121.223 -0.177 0.000 2.319 208 L HA 0.578 4.907 4.340 -0.018 0.000 0.280 208 L C -0.938 175.749 176.870 -0.305 0.000 1.099 208 L CA -0.272 54.464 54.840 -0.173 0.000 0.828 208 L CB 0.273 42.252 42.059 -0.134 0.000 1.150 208 L HN 0.609 nan 8.230 nan 0.000 0.442 209 I N 4.582 125.037 120.570 -0.192 0.000 2.436 209 I HA 0.393 4.552 4.170 -0.018 0.000 0.289 209 I C -0.409 175.650 176.117 -0.096 0.000 1.010 209 I CA -0.288 60.884 61.300 -0.213 0.000 1.098 209 I CB 1.904 39.831 38.000 -0.121 0.000 1.266 209 I HN 0.526 nan 8.210 nan 0.000 0.434 210 S N 3.680 119.343 115.700 -0.062 0.000 2.548 210 S HA 0.588 5.047 4.470 -0.018 0.000 0.276 210 S C -0.329 174.388 174.600 0.195 0.000 1.129 210 S CA -0.534 57.747 58.200 0.135 0.000 0.931 210 S CB 1.565 64.955 63.200 0.317 0.000 1.068 210 S HN 0.745 nan 8.310 nan 0.000 0.480 211 T N 2.176 116.819 114.554 0.148 0.000 2.847 211 T HA 0.756 5.095 4.350 -0.018 0.000 0.279 211 T C -0.368 174.398 174.700 0.110 0.000 0.984 211 T CA -0.610 61.569 62.100 0.131 0.000 0.988 211 T CB 0.587 69.515 68.868 0.101 0.000 1.040 211 T HN 0.356 nan 8.240 nan 0.000 0.528 212 L N 1.520 122.769 121.223 0.043 0.000 2.333 212 L HA 0.564 4.893 4.340 -0.018 0.000 0.269 212 L C -2.364 174.473 176.870 -0.055 0.000 1.010 212 L CA -2.393 52.422 54.840 -0.041 0.000 0.818 212 L CB 1.742 43.693 42.059 -0.179 0.000 1.306 212 L HN 0.515 nan 8.230 nan 0.000 0.430 213 P HA 0.092 nan 4.420 nan 0.000 0.267 213 P C -0.265 176.943 177.300 -0.153 0.000 1.201 213 P CA -0.115 62.944 63.100 -0.068 0.000 0.775 213 P CB 0.423 32.089 31.700 -0.056 0.000 0.854 214 G N 0.130 108.810 108.800 -0.200 0.000 2.572 214 G HA2 0.263 4.212 3.960 -0.018 0.000 0.261 214 G HA3 0.263 4.212 3.960 -0.018 0.000 0.261 214 G C 1.105 175.911 174.900 -0.158 0.000 1.197 214 G CA -0.107 44.811 45.100 -0.302 0.000 0.870 214 G HN 0.524 nan 8.290 nan 0.000 0.548 215 T N -2.151 112.315 114.554 -0.147 0.000 3.035 215 T HA -0.026 4.313 4.350 -0.018 0.000 0.268 215 T C 1.480 176.142 174.700 -0.063 0.000 1.109 215 T CA 1.468 63.509 62.100 -0.097 0.000 1.119 215 T CB -0.032 68.769 68.868 -0.111 0.000 0.900 215 T HN 0.183 nan 8.240 nan 0.000 0.503 216 V N 0.711 120.603 119.914 -0.037 0.000 4.508 216 V HA 0.255 4.364 4.120 -0.018 0.000 0.169 216 V C 0.681 176.842 176.094 0.112 0.000 1.084 216 V CA -0.270 62.054 62.300 0.039 0.000 1.371 216 V CB -0.358 31.494 31.823 0.049 0.000 1.878 216 V HN 0.654 nan 8.190 nan 0.000 0.506 217 H N 2.051 121.126 119.070 0.009 0.000 2.511 217 H HA 0.632 5.178 4.556 -0.018 0.000 0.346 217 H C -1.076 174.367 175.328 0.190 0.000 1.128 217 H CA -0.519 55.582 56.048 0.089 0.000 1.342 217 H CB 0.928 30.717 29.762 0.045 0.000 1.470 217 H HN 0.343 nan 8.280 nan 0.000 0.546 218 Q N 1.633 121.532 119.800 0.165 0.000 2.306 218 Q HA 0.543 4.872 4.340 -0.018 0.000 0.269 218 Q C -0.585 175.493 176.000 0.129 0.000 1.053 218 Q CA -1.293 54.584 55.803 0.123 0.000 0.879 218 Q CB 2.854 31.655 28.738 0.104 0.000 1.344 218 Q HN 0.503 nan 8.270 nan 0.000 0.464 219 V N 2.815 122.788 119.914 0.099 0.000 2.443 219 V HA 0.315 4.424 4.120 -0.018 0.000 0.293 219 V C -2.225 173.935 176.094 0.109 0.000 1.021 219 V CA -1.645 60.705 62.300 0.084 0.000 0.848 219 V CB 1.739 33.547 31.823 -0.024 0.000 0.998 219 V HN 0.632 nan 8.190 nan 0.000 0.424 220 P HA 0.031 nan 4.420 nan 0.000 0.269 220 P C -1.001 176.399 177.300 0.167 0.000 1.209 220 P CA -0.114 63.065 63.100 0.131 0.000 0.776 220 P CB 0.597 32.356 31.700 0.099 0.000 0.876 221 Y N 3.019 123.355 120.300 0.059 0.000 2.393 221 Y HA 0.262 4.801 4.550 -0.019 0.000 0.338 221 Y C -0.445 175.502 175.900 0.078 0.000 1.029 221 Y CA -0.048 58.091 58.100 0.065 0.000 1.239 221 Y CB 0.175 38.673 38.460 0.063 0.000 1.170 221 Y HN 0.360 nan 8.280 nan 0.000 0.515 222 C N 6.517 125.783 119.300 -0.057 0.000 2.498 222 C HA 0.202 4.651 4.460 -0.018 0.000 0.316 222 C C 1.396 176.328 174.990 -0.096 0.000 1.209 222 C CA -0.705 58.341 59.018 0.046 0.000 1.518 222 C CB 1.123 28.906 27.740 0.072 0.000 2.147 222 C HN 0.982 nan 8.230 nan 0.000 0.483 223 H N 0.925 120.008 119.070 0.021 0.000 2.448 223 H HA 0.033 4.578 4.556 -0.019 0.000 0.292 223 H C 1.608 176.931 175.328 -0.008 0.000 1.035 223 H CA 1.911 57.966 56.048 0.012 0.000 1.349 223 H CB 0.537 30.388 29.762 0.148 0.000 1.425 223 H HN 0.799 nan 8.280 nan 0.000 0.539 224 A N -0.151 122.687 122.820 0.029 0.000 1.997 224 A HA 0.060 4.369 4.320 -0.018 0.000 0.198 224 A C 0.546 178.120 177.584 -0.017 0.000 1.449 224 A CA -0.004 52.031 52.037 -0.003 0.000 0.908 224 A CB 0.261 19.309 19.000 0.080 0.000 0.984 224 A HN 0.257 nan 8.150 nan 0.000 0.487 225 D N 1.450 121.861 120.400 0.018 0.000 2.371 225 D HA 0.187 4.816 4.640 -0.018 0.000 0.256 225 D C 1.139 177.424 176.300 -0.025 0.000 1.193 225 D CA 1.059 55.072 54.000 0.022 0.000 0.881 225 D CB 1.120 41.976 40.800 0.094 0.000 1.143 225 D HN 0.296 nan 8.370 nan 0.000 0.473 226 T N -0.088 114.433 114.554 -0.056 0.000 3.086 226 T HA 0.062 4.401 4.350 -0.018 0.000 0.250 226 T C 0.356 174.974 174.700 -0.136 0.000 1.074 226 T CA -0.622 61.427 62.100 -0.085 0.000 0.988 226 T CB -0.002 68.822 68.868 -0.073 0.000 0.988 226 T HN 0.142 nan 8.240 nan 0.000 0.530 227 D N 4.652 124.931 120.400 -0.201 0.000 2.648 227 D HA 0.069 4.698 4.640 -0.018 0.000 0.229 227 D C -2.060 173.966 176.300 -0.458 0.000 1.119 227 D CA -1.088 52.664 54.000 -0.414 0.000 0.850 227 D CB 0.958 41.319 40.800 -0.732 0.000 1.169 227 D HN 0.256 nan 8.370 nan 0.000 0.489 228 P HA 0.052 nan 4.420 nan 0.000 0.237 228 P C -0.827 176.400 177.300 -0.122 0.000 1.788 228 P CA -0.324 62.667 63.100 -0.182 0.000 1.061 228 P CB -0.484 31.156 31.700 -0.100 0.000 1.967 229 Y N 2.670 122.973 120.300 0.004 0.000 2.336 229 Y HA 0.243 4.781 4.550 -0.019 0.000 0.331 229 Y C 1.038 176.981 175.900 0.072 0.000 1.211 229 Y CA 0.125 58.211 58.100 -0.024 0.000 1.346 229 Y CB 0.333 38.768 38.460 -0.042 0.000 1.271 229 Y HN 0.327 nan 8.280 nan 0.000 0.538 230 Y N -0.418 120.005 120.300 0.204 0.000 2.588 230 Y HA 0.749 5.288 4.550 -0.019 0.000 0.343 230 Y C -1.487 174.511 175.900 0.163 0.000 1.065 230 Y CA -1.777 56.416 58.100 0.154 0.000 1.038 230 Y CB 1.715 40.285 38.460 0.183 0.000 1.297 230 Y HN 0.545 nan 8.280 nan 0.000 0.467 231 D N 0.304 120.868 120.400 0.274 0.000 2.626 231 D HA 0.376 5.005 4.640 -0.018 0.000 0.278 231 D C -1.331 175.120 176.300 0.252 0.000 1.211 231 D CA -0.791 53.307 54.000 0.163 0.000 0.903 231 D CB 1.433 42.266 40.800 0.056 0.000 1.408 231 D HN 0.672 nan 8.370 nan 0.000 0.454 232 L N 1.056 122.389 121.223 0.183 0.000 3.073 232 L HA 0.303 4.632 4.340 -0.018 0.000 0.242 232 L C 0.290 177.223 176.870 0.104 0.000 1.317 232 L CA -0.492 54.446 54.840 0.163 0.000 1.081 232 L CB -0.272 41.886 42.059 0.166 0.000 1.456 232 L HN 0.499 nan 8.230 nan 0.000 0.525 233 S N -0.914 114.839 115.700 0.089 0.000 2.589 233 S HA 0.317 4.776 4.470 -0.018 0.000 0.265 233 S C -2.344 172.286 174.600 0.050 0.000 1.342 233 S CA -1.131 57.104 58.200 0.058 0.000 1.005 233 S CB -0.104 63.125 63.200 0.048 0.000 0.909 233 S HN 0.024 nan 8.310 nan 0.000 0.555 234 P HA 0.280 nan 4.420 nan 0.000 0.262 234 P C -0.662 176.641 177.300 0.005 0.000 1.182 234 P CA 0.156 63.266 63.100 0.017 0.000 0.761 234 P CB 0.132 31.833 31.700 0.002 0.000 0.795 235 A N 3.077 125.895 122.820 -0.003 0.000 2.279 235 A HA 0.736 5.045 4.320 -0.018 0.000 0.303 235 A C 0.128 177.691 177.584 -0.034 0.000 1.108 235 A CA 0.060 52.086 52.037 -0.020 0.000 0.830 235 A CB 0.441 19.428 19.000 -0.022 0.000 1.106 235 A HN 0.612 nan 8.150 nan 0.000 0.493 236 S N -1.142 114.534 115.700 -0.041 0.000 2.611 236 S HA 0.636 5.095 4.470 -0.018 0.000 0.268 236 S C -0.405 174.165 174.600 -0.050 0.000 1.156 236 S CA -0.206 57.972 58.200 -0.037 0.000 0.817 236 S CB 0.389 63.561 63.200 -0.046 0.000 1.122 236 S HN 2.144 nan 8.310 nan 0.000 0.466 237 C N 0.451 119.730 119.300 -0.036 0.000 2.871 237 C HA 0.942 5.391 4.460 -0.018 0.000 0.351 237 C C -0.896 173.996 174.990 -0.164 0.000 1.338 237 C CA -0.883 58.072 59.018 -0.106 0.000 1.686 237 C CB 0.288 27.974 27.740 -0.091 0.000 2.135 237 C HN 0.895 nan 8.230 nan 0.000 0.476 238 L N 1.840 122.897 121.223 -0.277 0.000 2.317 238 L HA 0.660 4.989 4.340 -0.018 0.000 0.281 238 L C -0.145 176.372 176.870 -0.589 0.000 1.024 238 L CA -0.571 54.018 54.840 -0.419 0.000 0.810 238 L CB 1.568 43.341 42.059 -0.476 0.000 1.240 238 L HN 0.700 nan 8.230 nan 0.000 0.427 239 M N 3.555 122.681 119.600 -0.789 0.000 2.264 239 M HA 0.336 4.805 4.480 -0.018 0.000 0.352 239 M C -0.801 174.976 176.300 -0.872 0.000 1.173 239 M CA -0.297 54.465 55.300 -0.896 0.000 1.075 239 M CB 0.895 32.711 32.600 -1.307 0.000 1.621 239 M HN 0.514 nan 8.290 nan 0.000 0.457 240 H N 1.359 120.202 119.070 -0.379 0.000 2.481 240 H HA 0.593 5.138 4.556 -0.018 0.000 0.333 240 H C -0.529 174.474 175.328 -0.542 0.000 1.066 240 H CA -0.612 55.183 56.048 -0.422 0.000 1.209 240 H CB 1.861 31.411 29.762 -0.354 0.000 1.445 240 H HN 0.475 nan 8.280 nan 0.000 0.488 241 R N 2.530 122.795 120.500 -0.391 0.000 2.575 241 R HA 0.223 4.552 4.340 -0.018 0.000 0.293 241 R C -1.126 174.961 176.300 -0.354 0.000 0.983 241 R CA -1.086 54.838 56.100 -0.294 0.000 0.887 241 R CB 1.432 31.721 30.300 -0.020 0.000 1.184 241 R HN 0.536 nan 8.270 nan 0.000 0.445 242 Q N 2.721 122.333 119.800 -0.312 0.000 2.293 242 Q HA 0.241 4.570 4.340 -0.018 0.000 0.263 242 Q C -1.338 174.633 176.000 -0.049 0.000 1.002 242 Q CA 0.037 55.749 55.803 -0.151 0.000 0.910 242 Q CB 1.328 30.009 28.738 -0.094 0.000 1.185 242 Q HN 0.381 nan 8.270 nan 0.000 0.401 243 V N 5.632 125.547 119.914 0.002 0.000 2.327 243 V HA 0.575 4.684 4.120 -0.018 0.000 0.272 243 V C 0.904 177.020 176.094 0.038 0.000 1.019 243 V CA 0.104 62.414 62.300 0.018 0.000 0.814 243 V CB 0.114 31.950 31.823 0.021 0.000 1.040 243 V HN 1.041 nan 8.190 nan 0.000 0.440 244 G N 4.403 113.224 108.800 0.035 0.000 2.629 244 G HA2 -0.376 3.573 3.960 -0.018 0.000 0.313 244 G HA3 -0.376 3.573 3.960 -0.018 0.000 0.313 244 G C 0.814 175.750 174.900 0.060 0.000 1.217 244 G CA 0.998 46.124 45.100 0.043 0.000 0.994 244 G HN 0.638 nan 8.290 nan 0.000 0.549 245 E N 0.928 121.165 120.200 0.062 0.000 2.427 245 E HA 0.162 4.501 4.350 -0.018 0.000 0.196 245 E C 1.150 177.813 176.600 0.105 0.000 1.028 245 E CA 0.675 57.121 56.400 0.076 0.000 0.864 245 E CB 0.065 29.801 29.700 0.060 0.000 0.813 245 E HN 0.426 nan 8.360 nan 0.000 0.514 246 Q N -0.224 119.642 119.800 0.109 0.000 2.241 246 Q HA 0.121 4.450 4.340 -0.018 0.000 0.254 246 Q C -0.718 175.413 176.000 0.219 0.000 0.917 246 Q CA -0.429 55.465 55.803 0.153 0.000 0.919 246 Q CB 0.995 29.806 28.738 0.122 0.000 1.237 246 Q HN 0.261 nan 8.270 nan 0.000 0.434 247 W N 4.388 125.734 121.300 0.076 0.000 2.331 247 W HA 0.412 5.062 4.660 -0.017 0.000 0.306 247 W C -1.545 175.061 176.519 0.143 0.000 1.162 247 W CA -0.554 56.855 57.345 0.106 0.000 1.232 247 W CB 0.735 30.257 29.460 0.104 0.000 1.235 247 W HN 0.243 nan 8.180 nan 0.000 0.479 248 V N 6.081 126.115 119.914 0.200 0.000 2.448 248 V HA 0.351 4.460 4.120 -0.018 0.000 0.295 248 V C -0.081 176.171 176.094 0.263 0.000 1.025 248 V CA -0.594 61.858 62.300 0.254 0.000 0.859 248 V CB 1.661 33.579 31.823 0.158 0.000 0.988 248 V HN 0.505 nan 8.190 nan 0.000 0.431 249 S N 4.432 120.354 115.700 0.369 0.000 2.472 249 S HA 0.835 5.294 4.470 -0.018 0.000 0.303 249 S C -1.095 173.626 174.600 0.200 0.000 1.099 249 S CA -0.571 57.768 58.200 0.233 0.000 1.077 249 S CB 1.275 64.690 63.200 0.358 0.000 1.031 249 S HN 0.744 nan 8.310 nan 0.000 0.487 250 Y N -0.095 120.181 120.300 -0.039 0.000 2.534 250 Y HA 0.620 5.158 4.550 -0.019 0.000 0.345 250 Y C -0.629 175.246 175.900 -0.041 0.000 1.031 250 Y CA -1.275 56.812 58.100 -0.022 0.000 1.022 250 Y CB 0.936 39.388 38.460 -0.012 0.000 1.292 250 Y HN 0.551 nan 8.280 nan 0.000 0.459 251 Q N 3.202 123.070 119.800 0.114 0.000 2.286 251 Q HA 0.165 4.494 4.340 -0.018 0.000 0.257 251 Q C -1.281 174.771 176.000 0.087 0.000 0.941 251 Q CA -0.462 55.354 55.803 0.023 0.000 0.912 251 Q CB 0.569 29.316 28.738 0.015 0.000 1.192 251 Q HN 0.908 nan 8.270 nan 0.000 0.410 252 H N 3.304 122.333 119.070 -0.068 0.000 2.685 252 H HA 0.178 4.723 4.556 -0.019 0.000 0.307 252 H C -1.052 174.261 175.328 -0.025 0.000 1.017 252 H CA -0.294 55.742 56.048 -0.021 0.000 1.237 252 H CB 1.423 31.142 29.762 -0.071 0.000 1.409 252 H HN 0.695 nan 8.280 nan 0.000 0.488 253 S N 4.321 119.826 115.700 -0.325 0.000 2.563 253 S HA 0.009 4.468 4.470 -0.018 0.000 0.294 253 S C 1.231 175.739 174.600 -0.153 0.000 1.279 253 S CA -0.335 57.743 58.200 -0.203 0.000 1.069 253 S CB 0.119 63.197 63.200 -0.203 0.000 0.828 253 S HN 0.726 nan 8.310 nan 0.000 0.497 254 L N 3.942 125.132 121.223 -0.056 0.000 2.700 254 L HA 0.348 4.677 4.340 -0.018 0.000 0.234 254 L C 1.068 177.834 176.870 -0.173 0.000 1.156 254 L CA -0.299 54.505 54.840 -0.059 0.000 0.946 254 L CB -0.449 41.595 42.059 -0.026 0.000 1.216 254 L HN 0.681 nan 8.230 nan 0.000 0.493 255 A N -0.990 121.773 122.820 -0.095 0.000 2.271 255 A HA 0.439 4.748 4.320 -0.018 0.000 0.288 255 A C -0.506 176.955 177.584 -0.204 0.000 1.094 255 A CA -0.320 51.654 52.037 -0.105 0.000 0.828 255 A CB 0.249 19.286 19.000 0.062 0.000 1.091 255 A HN 0.195 nan 8.150 nan 0.000 0.493 256 H N 0.451 119.555 119.070 0.056 0.000 2.519 256 H HA 0.483 5.028 4.556 -0.018 0.000 0.316 256 H C -1.240 174.057 175.328 -0.052 0.000 1.065 256 H CA 0.312 56.297 56.048 -0.106 0.000 1.264 256 H CB 0.613 30.326 29.762 -0.082 0.000 1.413 256 H HN 0.651 nan 8.280 nan 0.000 0.465 257 Y N -0.146 120.191 120.300 0.061 0.000 2.638 257 Y HA 0.706 5.245 4.550 -0.018 0.000 0.339 257 Y C -0.408 175.489 175.900 -0.004 0.000 1.084 257 Y CA -1.724 56.395 58.100 0.031 0.000 1.068 257 Y CB 0.485 38.950 38.460 0.009 0.000 1.294 257 Y HN 0.557 nan 8.280 nan 0.000 0.480 258 A N 1.131 124.083 122.820 0.219 0.000 2.388 258 A HA 0.696 5.005 4.320 -0.018 0.000 0.257 258 A C 0.736 178.207 177.584 -0.189 0.000 1.095 258 A CA 0.563 52.637 52.037 0.062 0.000 0.791 258 A CB -0.793 18.395 19.000 0.313 0.000 1.029 258 A HN 2.191 nan 8.150 nan 0.000 0.489 259 G N 1.600 109.921 108.800 -0.798 0.000 2.483 259 G HA2 0.174 4.123 3.960 -0.018 0.000 0.521 259 G HA3 0.174 4.123 3.960 -0.018 0.000 0.521 259 G C -2.660 171.913 174.900 -0.546 0.000 1.278 259 G CA -0.335 44.001 45.100 -1.274 0.000 0.965 259 G HN 1.045 nan 8.290 nan 0.000 0.504 260 P HA 0.579 nan 4.420 nan 0.000 0.276 260 P C -0.343 176.740 177.300 -0.362 0.000 1.252 260 P CA -0.337 62.610 63.100 -0.255 0.000 0.802 260 P CB 0.682 32.372 31.700 -0.017 0.000 1.035 261 W N -0.587 120.754 121.300 0.068 0.000 2.958 261 W HA 0.506 5.154 4.660 -0.019 0.000 0.339 261 W C -0.615 175.942 176.519 0.062 0.000 1.174 261 W CA -0.758 56.619 57.345 0.054 0.000 1.064 261 W CB 1.131 30.619 29.460 0.047 0.000 1.471 261 W HN 0.080 nan 8.180 nan 0.000 0.599 262 L N 1.226 122.631 121.223 0.302 0.000 2.317 262 L HA 0.276 4.605 4.340 -0.018 0.000 0.281 262 L C -0.343 176.644 176.870 0.195 0.000 1.024 262 L CA -1.131 53.834 54.840 0.209 0.000 0.810 262 L CB 1.191 43.334 42.059 0.139 0.000 1.240 262 L HN 0.269 nan 8.230 nan 0.000 0.427 263 Y N 3.551 123.900 120.300 0.083 0.000 2.511 263 Y HA 0.076 4.615 4.550 -0.018 0.000 0.332 263 Y C -0.178 175.743 175.900 0.034 0.000 1.177 263 Y CA 0.298 58.428 58.100 0.049 0.000 1.422 263 Y CB 0.563 39.045 38.460 0.036 0.000 1.271 263 Y HN 0.519 nan 8.280 nan 0.000 0.550 264 D N 4.931 124.873 120.400 -0.763 0.000 2.936 264 D HA 0.115 4.744 4.640 -0.018 0.000 0.238 264 D C -0.008 175.812 176.300 -0.801 0.000 1.248 264 D CA -0.327 53.331 54.000 -0.569 0.000 0.903 264 D CB 1.658 42.310 40.800 -0.246 0.000 1.544 264 D HN 0.856 nan 8.370 nan 0.000 0.543 265 E N 1.885 121.760 120.200 -0.541 0.000 2.097 265 E HA -0.213 4.126 4.350 -0.018 0.000 0.196 265 E C 1.658 178.143 176.600 -0.190 0.000 1.000 265 E CA 1.073 57.298 56.400 -0.292 0.000 0.804 265 E CB 0.091 29.764 29.700 -0.045 0.000 0.740 265 E HN 0.522 nan 8.360 nan 0.000 0.454 266 N N 0.589 119.198 118.700 -0.153 0.000 2.166 266 N HA -0.163 4.566 4.740 -0.018 0.000 0.186 266 N C 1.846 177.290 175.510 -0.111 0.000 1.019 266 N CA 0.902 53.892 53.050 -0.099 0.000 0.856 266 N CB 0.041 38.484 38.487 -0.074 0.000 0.993 266 N HN 0.155 nan 8.380 nan 0.000 0.426 267 I N 0.007 120.482 120.570 -0.159 0.000 2.406 267 I HA -0.148 4.011 4.170 -0.018 0.000 0.249 267 I C 2.578 178.612 176.117 -0.138 0.000 1.122 267 I CA 0.380 61.594 61.300 -0.144 0.000 1.431 267 I CB -0.292 37.615 38.000 -0.155 0.000 1.087 267 I HN 0.141 nan 8.210 nan 0.000 0.424 268 S N -0.309 115.277 115.700 -0.191 0.000 2.368 268 S HA -0.127 4.332 4.470 -0.018 0.000 0.225 268 S C 1.054 175.637 174.600 -0.028 0.000 1.030 268 S CA 1.001 59.151 58.200 -0.083 0.000 0.999 268 S CB -0.064 63.122 63.200 -0.024 0.000 0.844 268 S HN 0.494 nan 8.310 nan 0.000 0.459 269 C N 2.729 122.006 119.300 -0.038 0.000 3.335 269 C HA 0.485 4.934 4.460 -0.018 0.000 0.217 269 C C -2.600 172.374 174.990 -0.026 0.000 1.330 269 C CA -1.616 57.392 59.018 -0.016 0.000 1.470 269 C CB -0.025 27.720 27.740 0.008 0.000 1.806 269 C HN 0.423 nan 8.230 nan 0.000 0.468 270 P HA 0.093 nan 4.420 nan 0.000 0.266 270 P C 1.155 178.442 177.300 -0.022 0.000 1.195 270 P CA 0.530 63.610 63.100 -0.032 0.000 0.768 270 P CB 0.692 32.371 31.700 -0.034 0.000 0.838 271 T N -1.635 112.907 114.554 -0.020 0.000 3.085 271 T HA -0.062 4.277 4.350 -0.018 0.000 0.263 271 T C 0.993 175.685 174.700 -0.013 0.000 1.127 271 T CA 0.843 62.935 62.100 -0.015 0.000 1.103 271 T CB -0.425 68.435 68.868 -0.013 0.000 0.921 271 T HN 0.266 nan 8.240 nan 0.000 0.510 272 E N 1.037 121.228 120.200 -0.016 0.000 2.371 272 E HA 0.166 4.505 4.350 -0.018 0.000 0.194 272 E C 0.627 177.219 176.600 -0.013 0.000 1.012 272 E CA 0.433 56.825 56.400 -0.014 0.000 0.860 272 E CB 0.167 29.858 29.700 -0.016 0.000 0.811 272 E HN 0.710 nan 8.360 nan 0.000 0.502 273 E N 0.174 120.365 120.200 -0.014 0.000 2.235 273 E HA 0.394 4.733 4.350 -0.018 0.000 0.265 273 E C -0.117 176.477 176.600 -0.011 0.000 0.940 273 E CA -0.800 55.592 56.400 -0.014 0.000 0.819 273 E CB 1.536 31.226 29.700 -0.017 0.000 1.206 273 E HN -0.036 nan 8.360 nan 0.000 0.409 274 R N 0.000 120.494 120.500 -0.010 0.000 2.786 274 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 274 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 274 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535