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 2dxl_1_B 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 YCHEDTDPYY DLSPASCLMH RQVGEQWVSY DATA SEQUENCE QHSLAHYAGP WLYDENISCP T 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 0.000 176.083 176.300 -0.361 0.000 1.140 1 M CA 0.000 55.035 55.300 -0.441 0.000 0.988 1 M CB 0.000 32.206 32.600 -0.657 0.000 1.302 2 L N 5.673 126.710 121.223 -0.309 0.000 2.356 2 L HA 0.785 5.126 4.340 0.002 0.000 0.277 2 L C -2.124 174.590 176.870 -0.261 0.000 0.996 2 L CA -0.378 54.317 54.840 -0.241 0.000 0.822 2 L CB 1.757 43.738 42.059 -0.130 0.000 1.256 2 L HN 0.702 nan 8.230 nan 0.000 0.413 3 L N 4.777 125.851 121.223 -0.248 0.000 2.356 3 L HA 0.772 5.113 4.340 0.002 0.000 0.277 3 L C -0.216 176.540 176.870 -0.190 0.000 0.996 3 L CA -0.594 54.151 54.840 -0.159 0.000 0.822 3 L CB 1.662 43.716 42.059 -0.009 0.000 1.256 3 L HN 0.749 nan 8.230 nan 0.000 0.413 4 A N 2.499 125.192 122.820 -0.212 0.000 2.260 4 A HA 0.512 4.834 4.320 0.002 0.000 0.312 4 A C -0.960 176.579 177.584 -0.074 0.000 1.321 4 A CA -0.232 51.662 52.037 -0.237 0.000 0.928 4 A CB -0.308 18.490 19.000 -0.337 0.000 1.158 4 A HN 0.691 nan 8.150 nan 0.000 0.542 5 H N 3.692 122.650 119.070 -0.185 0.000 2.595 5 H HA 0.611 5.168 4.556 0.002 0.000 0.313 5 H C -0.583 174.703 175.328 -0.070 0.000 1.023 5 H CA -1.143 54.867 56.048 -0.064 0.000 1.218 5 H CB 0.390 30.196 29.762 0.074 0.000 1.403 5 H HN 0.673 nan 8.280 nan 0.000 0.477 6 I N 1.933 122.590 120.570 0.146 0.000 2.910 6 I HA 0.817 4.989 4.170 0.002 0.000 0.310 6 I C -0.601 175.556 176.117 0.066 0.000 1.043 6 I CA -0.937 60.356 61.300 -0.012 0.000 1.053 6 I CB 2.296 40.291 38.000 -0.009 0.000 1.242 6 I HN 0.606 nan 8.210 nan 0.000 0.452 7 S N 0.384 116.074 115.700 -0.017 0.000 2.672 7 S HA 0.345 4.816 4.470 0.002 0.000 0.271 7 S C -0.996 173.582 174.600 -0.037 0.000 1.171 7 S CA -0.594 57.635 58.200 0.048 0.000 0.817 7 S CB 1.442 64.718 63.200 0.127 0.000 1.150 7 S HN 0.914 nan 8.310 nan 0.000 0.478 8 D N 0.822 121.238 120.400 0.026 0.000 2.735 8 D HA -0.141 4.500 4.640 0.002 0.000 0.235 8 D C 1.171 177.521 176.300 0.083 0.000 1.175 8 D CA 1.231 55.262 54.000 0.052 0.000 0.683 8 D CB -1.405 39.229 40.800 -0.277 0.000 1.008 8 D HN 0.859 nan 8.370 nan 0.000 0.416 9 T N -3.378 111.152 114.554 -0.040 0.000 2.821 9 T HA -0.220 4.132 4.350 0.002 0.000 0.267 9 T C 0.986 175.544 174.700 -0.237 0.000 1.046 9 T CA 1.151 63.099 62.100 -0.254 0.000 1.139 9 T CB -0.148 68.437 68.868 -0.472 0.000 0.871 9 T HN 0.588 nan 8.240 nan 0.000 0.454 10 H N 0.914 119.848 119.070 -0.225 0.000 2.692 10 H HA -0.122 4.434 4.556 0.001 0.000 0.316 10 H C -0.757 174.428 175.328 -0.238 0.000 1.176 10 H CA 0.347 56.286 56.048 -0.182 0.000 1.142 10 H CB -2.223 27.465 29.762 -0.123 0.000 1.475 10 H HN 0.473 nan 8.280 nan 0.000 0.423 11 F N 0.751 120.653 119.950 -0.080 0.000 2.629 11 F HA 0.002 4.529 4.527 0.001 0.000 0.369 11 F C 1.668 177.376 175.800 -0.152 0.000 1.125 11 F CA 0.703 58.632 58.000 -0.118 0.000 1.330 11 F CB 0.460 39.373 39.000 -0.145 0.000 1.071 11 F HN 0.056 nan 8.300 nan 0.000 0.595 12 R N 1.006 121.543 120.500 0.061 0.000 2.797 12 R HA 0.447 4.789 4.340 0.002 0.000 0.251 12 R C -0.186 176.103 176.300 -0.018 0.000 1.107 12 R CA -0.720 55.364 56.100 -0.026 0.000 1.084 12 R CB 1.456 31.709 30.300 -0.078 0.000 1.205 12 R HN 0.715 nan 8.270 nan 0.000 0.515 13 S N 0.078 115.751 115.700 -0.046 0.000 2.624 13 S HA 0.224 4.695 4.470 0.002 0.000 0.263 13 S C 0.376 174.956 174.600 -0.033 0.000 1.287 13 S CA -0.699 57.470 58.200 -0.052 0.000 0.990 13 S CB 0.798 63.966 63.200 -0.052 0.000 0.950 13 S HN 0.490 nan 8.310 nan 0.000 0.561 14 R N 0.294 120.772 120.500 -0.036 0.000 2.488 14 R HA 0.309 4.650 4.340 0.002 0.000 0.317 14 R C 1.332 177.624 176.300 -0.014 0.000 0.941 14 R CA 1.349 57.435 56.100 -0.024 0.000 1.076 14 R CB -0.978 29.306 30.300 -0.026 0.000 0.917 14 R HN 1.287 nan 8.270 nan 0.000 0.407 15 G N 2.967 111.763 108.800 -0.007 0.000 2.198 15 G HA2 -0.223 3.738 3.960 0.002 0.000 0.257 15 G HA3 -0.223 3.738 3.960 0.002 0.000 0.257 15 G C -0.453 174.444 174.900 -0.005 0.000 1.042 15 G CA 0.142 45.240 45.100 -0.003 0.000 0.791 15 G HN 0.581 nan 8.290 nan 0.000 0.502 16 E N -0.362 119.829 120.200 -0.014 0.000 2.299 16 E HA 0.608 4.960 4.350 0.002 0.000 0.265 16 E C 0.078 176.651 176.600 -0.044 0.000 0.911 16 E CA -0.631 55.755 56.400 -0.023 0.000 0.789 16 E CB 1.682 31.363 29.700 -0.030 0.000 1.246 16 E HN 0.374 nan 8.360 nan 0.000 0.427 17 K N 0.840 121.203 120.400 -0.061 0.000 2.318 17 K HA 0.431 4.753 4.320 0.002 0.000 0.249 17 K C -0.127 176.338 176.600 -0.225 0.000 0.942 17 K CA -0.938 55.277 56.287 -0.121 0.000 0.808 17 K CB 2.066 34.520 32.500 -0.078 0.000 1.189 17 K HN 0.303 nan 8.250 nan 0.000 0.428 18 L N 4.306 125.291 121.223 -0.396 0.000 2.513 18 L HA -0.056 4.285 4.340 0.002 0.000 0.272 18 L C -0.143 176.285 176.870 -0.736 0.000 1.187 18 L CA 0.833 55.238 54.840 -0.726 0.000 0.895 18 L CB -0.419 41.008 42.059 -1.053 0.000 1.147 18 L HN 0.805 nan 8.230 nan 0.000 0.483 19 Y N 2.439 122.583 120.300 -0.260 0.000 4.851 19 Y HA -0.330 4.223 4.550 0.004 0.000 0.235 19 Y C 1.518 177.436 175.900 0.029 0.000 0.998 19 Y CA 0.338 58.356 58.100 -0.137 0.000 1.980 19 Y CB -1.940 36.400 38.460 -0.200 0.000 1.561 19 Y HN 0.908 nan 8.280 nan 0.000 0.585 20 G N -0.465 108.372 108.800 0.063 0.000 2.175 20 G HA2 -0.362 3.599 3.960 0.002 0.000 0.244 20 G HA3 -0.362 3.599 3.960 0.002 0.000 0.244 20 G C 0.221 175.256 174.900 0.225 0.000 0.982 20 G CA 0.452 45.639 45.100 0.145 0.000 0.641 20 G HN 1.049 nan 8.290 nan 0.000 0.527 21 F N -1.478 118.499 119.950 0.045 0.000 2.995 21 F HA 0.563 5.090 4.527 0.001 0.000 0.382 21 F C 0.253 176.071 175.800 0.030 0.000 1.019 21 F CA -1.043 56.985 58.000 0.047 0.000 1.078 21 F CB 0.345 39.391 39.000 0.076 0.000 1.192 21 F HN 0.060 nan 8.300 nan 0.000 0.553 22 I N 3.294 123.516 120.570 -0.579 0.000 2.304 22 I HA 0.175 4.347 4.170 0.002 0.000 0.291 22 I C -0.223 175.744 176.117 -0.250 0.000 1.018 22 I CA -0.428 60.636 61.300 -0.392 0.000 1.260 22 I CB 0.691 38.360 38.000 -0.551 0.000 1.390 22 I HN 0.020 nan 8.210 nan 0.000 0.475 23 D N 6.828 127.161 120.400 -0.113 0.000 2.600 23 D HA 0.034 4.676 4.640 0.002 0.000 0.226 23 D C 1.367 177.614 176.300 -0.089 0.000 1.119 23 D CA -0.093 53.861 54.000 -0.077 0.000 1.051 23 D CB 0.665 41.455 40.800 -0.017 0.000 1.106 23 D HN 0.438 nan 8.370 nan 0.000 0.491 24 V N 1.102 120.925 119.914 -0.152 0.000 2.568 24 V HA -0.217 3.904 4.120 0.002 0.000 0.253 24 V C 1.769 177.794 176.094 -0.115 0.000 1.072 24 V CA 1.134 63.334 62.300 -0.167 0.000 1.084 24 V CB -0.490 31.188 31.823 -0.242 0.000 0.676 24 V HN 0.222 nan 8.190 nan 0.000 0.469 25 N N 1.481 120.169 118.700 -0.020 0.000 2.216 25 N HA 0.038 4.780 4.740 0.002 0.000 0.183 25 N C 1.936 177.499 175.510 0.089 0.000 1.017 25 N CA 1.894 55.009 53.050 0.108 0.000 0.861 25 N CB -0.553 38.002 38.487 0.114 0.000 0.986 25 N HN 0.616 nan 8.380 nan 0.000 0.428 26 A N 0.928 123.771 122.820 0.039 0.000 1.872 26 A HA 0.134 4.455 4.320 0.002 0.000 0.214 26 A C 2.337 179.945 177.584 0.041 0.000 1.187 26 A CA 1.722 53.784 52.037 0.042 0.000 0.614 26 A CB -0.980 18.039 19.000 0.031 0.000 0.826 26 A HN 0.270 nan 8.150 nan 0.000 0.442 27 A N 0.499 123.327 122.820 0.013 0.000 1.892 27 A HA -0.286 4.036 4.320 0.002 0.000 0.218 27 A C 1.892 179.476 177.584 0.001 0.000 1.188 27 A CA 2.090 54.130 52.037 0.006 0.000 0.631 27 A CB -0.990 17.995 19.000 -0.025 0.000 0.822 27 A HN 0.721 nan 8.150 nan 0.000 0.447 28 N N -0.268 118.416 118.700 -0.025 0.000 2.188 28 N HA 0.032 4.773 4.740 0.002 0.000 0.184 28 N C 1.882 177.450 175.510 0.096 0.000 1.018 28 N CA 0.956 54.000 53.050 -0.010 0.000 0.858 28 N CB -0.237 38.155 38.487 -0.159 0.000 0.989 28 N HN 0.506 nan 8.380 nan 0.000 0.426 29 A N 0.913 123.803 122.820 0.116 0.000 1.930 29 A HA -0.199 4.123 4.320 0.002 0.000 0.217 29 A C 1.916 179.548 177.584 0.080 0.000 1.175 29 A CA 1.476 53.576 52.037 0.105 0.000 0.627 29 A CB -0.437 18.615 19.000 0.087 0.000 0.815 29 A HN 0.236 nan 8.150 nan 0.000 0.443 30 D N 0.107 120.553 120.400 0.078 0.000 2.078 30 D HA -0.137 4.504 4.640 0.002 0.000 0.193 30 D C 1.987 178.337 176.300 0.084 0.000 0.990 30 D CA 1.824 55.880 54.000 0.093 0.000 0.827 30 D CB -0.448 40.427 40.800 0.125 0.000 0.975 30 D HN 0.133 nan 8.370 nan 0.000 0.451 31 V N 0.456 120.405 119.914 0.058 0.000 2.278 31 V HA -0.293 3.828 4.120 0.002 0.000 0.251 31 V C 2.857 178.984 176.094 0.056 0.000 1.062 31 V CA 1.735 64.059 62.300 0.040 0.000 1.038 31 V CB -0.657 31.174 31.823 0.013 0.000 0.646 31 V HN 0.130 nan 8.190 nan 0.000 0.447 32 V N -0.451 119.507 119.914 0.074 0.000 2.255 32 V HA -0.282 3.840 4.120 0.002 0.000 0.247 32 V C 2.549 178.693 176.094 0.084 0.000 1.051 32 V CA 2.547 64.899 62.300 0.086 0.000 1.018 32 V CB -0.701 31.179 31.823 0.096 0.000 0.641 32 V HN 0.565 nan 8.190 nan 0.000 0.445 33 S N -1.301 114.442 115.700 0.072 0.000 2.402 33 S HA -0.254 4.217 4.470 0.002 0.000 0.229 33 S C 1.945 176.588 174.600 0.072 0.000 1.021 33 S CA 1.636 59.874 58.200 0.063 0.000 0.974 33 S CB -0.251 62.980 63.200 0.050 0.000 0.800 33 S HN 0.654 nan 8.310 nan 0.000 0.484 34 Q N 0.860 120.709 119.800 0.082 0.000 2.002 34 Q HA -0.087 4.254 4.340 0.002 0.000 0.204 34 Q C 2.084 178.126 176.000 0.071 0.000 0.988 34 Q CA 1.439 57.294 55.803 0.088 0.000 0.843 34 Q CB -0.249 28.545 28.738 0.093 0.000 0.908 34 Q HN 0.451 nan 8.270 nan 0.000 0.420 35 L N 1.022 122.278 121.223 0.055 0.000 2.042 35 L HA -0.210 4.132 4.340 0.002 0.000 0.210 35 L C 1.595 178.562 176.870 0.162 0.000 1.076 35 L CA 1.454 56.311 54.840 0.029 0.000 0.749 35 L CB -0.599 41.460 42.059 -0.000 0.000 0.893 35 L HN 0.476 nan 8.230 nan 0.000 0.432 36 N N -0.236 118.591 118.700 0.212 0.000 2.313 36 N HA 0.039 4.780 4.740 0.002 0.000 0.207 36 N C 0.606 176.182 175.510 0.110 0.000 1.141 36 N CA 0.692 53.886 53.050 0.240 0.000 0.830 36 N CB 0.292 38.852 38.487 0.123 0.000 1.008 36 N HN 0.132 nan 8.380 nan 0.000 0.481 37 A N -0.130 122.748 122.820 0.097 0.000 2.470 37 A HA 0.349 4.671 4.320 0.002 0.000 0.251 37 A C 0.405 178.032 177.584 0.072 0.000 1.245 37 A CA -0.520 51.557 52.037 0.066 0.000 0.932 37 A CB -0.048 18.982 19.000 0.050 0.000 1.037 37 A HN 0.263 nan 8.150 nan 0.000 0.522 38 L N 0.471 121.745 121.223 0.086 0.000 2.485 38 L HA 0.081 4.422 4.340 0.002 0.000 0.275 38 L C 1.767 178.680 176.870 0.072 0.000 1.207 38 L CA -0.304 54.576 54.840 0.067 0.000 0.855 38 L CB 0.423 42.490 42.059 0.013 0.000 1.114 38 L HN 0.402 nan 8.230 nan 0.000 0.485 39 R N 1.602 122.142 120.500 0.066 0.000 2.055 39 R HA -0.037 4.305 4.340 0.002 0.000 0.228 39 R C -0.013 176.319 176.300 0.054 0.000 1.143 39 R CA 0.939 57.072 56.100 0.055 0.000 0.945 39 R CB 0.034 30.364 30.300 0.050 0.000 0.841 39 R HN 0.644 nan 8.270 nan 0.000 0.429 40 E N 2.466 122.699 120.200 0.055 0.000 2.070 40 E HA 0.109 4.460 4.350 0.002 0.000 0.282 40 E C -0.589 176.037 176.600 0.042 0.000 1.104 40 E CA 0.010 56.439 56.400 0.048 0.000 0.876 40 E CB 0.697 30.428 29.700 0.051 0.000 1.055 40 E HN 0.114 nan 8.360 nan 0.000 0.401 41 R N 4.175 124.713 120.500 0.063 0.000 2.265 41 R HA 0.233 4.575 4.340 0.002 0.000 0.314 41 R C -2.012 174.325 176.300 0.062 0.000 1.053 41 R CA -1.750 54.417 56.100 0.112 0.000 0.931 41 R CB 0.463 30.876 30.300 0.189 0.000 1.024 41 R HN 0.383 nan 8.270 nan 0.000 0.457 42 P HA 0.005 nan 4.420 nan 0.000 0.272 42 P C -0.402 176.882 177.300 -0.027 0.000 1.230 42 P CA -0.238 62.763 63.100 -0.166 0.000 0.788 42 P CB 0.848 32.311 31.700 -0.395 0.000 0.949 43 D N -0.461 119.929 120.400 -0.018 0.000 2.277 43 D HA 0.171 4.812 4.640 0.002 0.000 0.208 43 D C 0.706 177.106 176.300 0.166 0.000 0.962 43 D CA 1.075 55.145 54.000 0.117 0.000 0.865 43 D CB 0.329 41.208 40.800 0.132 0.000 0.939 43 D HN 0.509 nan 8.370 nan 0.000 0.510 44 A N -0.458 122.390 122.820 0.047 0.000 2.586 44 A HA 0.505 4.827 4.320 0.002 0.000 0.291 44 A C -1.522 176.010 177.584 -0.087 0.000 1.062 44 A CA -0.606 51.459 52.037 0.046 0.000 0.666 44 A CB 1.263 20.381 19.000 0.196 0.000 1.281 44 A HN -0.123 nan 8.150 nan 0.000 0.421 45 V N 0.805 120.664 119.914 -0.091 0.000 2.459 45 V HA 0.579 4.700 4.120 0.002 0.000 0.295 45 V C -0.360 175.715 176.094 -0.032 0.000 1.029 45 V CA -0.546 61.693 62.300 -0.101 0.000 0.874 45 V CB 1.545 33.304 31.823 -0.105 0.000 0.985 45 V HN 0.738 nan 8.190 nan 0.000 0.438 46 V N 5.252 125.164 119.914 -0.004 0.000 2.483 46 V HA 0.524 4.646 4.120 0.002 0.000 0.295 46 V C -0.322 175.835 176.094 0.104 0.000 1.035 46 V CA -0.546 61.741 62.300 -0.022 0.000 0.896 46 V CB 2.015 33.652 31.823 -0.309 0.000 0.986 46 V HN 0.607 nan 8.190 nan 0.000 0.447 47 V N 3.709 123.697 119.914 0.124 0.000 2.380 47 V HA 0.254 4.376 4.120 0.002 0.000 0.286 47 V C 0.650 176.907 176.094 0.272 0.000 1.015 47 V CA -0.205 62.218 62.300 0.206 0.000 0.834 47 V CB 1.546 33.467 31.823 0.163 0.000 1.009 47 V HN 0.990 nan 8.190 nan 0.000 0.428 48 S N 2.123 118.048 115.700 0.375 0.000 2.763 48 S HA 0.294 4.765 4.470 0.002 0.000 0.237 48 S C 0.757 175.603 174.600 0.410 0.000 0.966 48 S CA 0.060 58.515 58.200 0.425 0.000 1.017 48 S CB 0.170 63.726 63.200 0.593 0.000 0.780 48 S HN 0.869 nan 8.310 nan 0.000 0.476 49 G N 0.100 109.088 108.800 0.312 0.000 2.511 49 G HA2 0.441 4.402 3.960 0.002 0.000 0.316 49 G HA3 0.441 4.402 3.960 0.002 0.000 0.316 49 G C -1.025 173.906 174.900 0.052 0.000 1.210 49 G CA -0.724 44.521 45.100 0.242 0.000 0.969 49 G HN 0.254 nan 8.290 nan 0.000 0.492 50 D N 0.763 121.143 120.400 -0.033 0.000 2.453 50 D HA 0.182 4.824 4.640 0.002 0.000 0.223 50 D C 1.530 177.701 176.300 -0.215 0.000 1.183 50 D CA -0.081 53.765 54.000 -0.257 0.000 0.933 50 D CB 1.105 41.633 40.800 -0.454 0.000 1.038 50 D HN 0.224 nan 8.370 nan 0.000 0.513 51 I N 1.073 121.659 120.570 0.026 0.000 2.286 51 I HA -0.142 4.029 4.170 0.002 0.000 0.245 51 I C 1.264 177.424 176.117 0.071 0.000 1.104 51 I CA 0.818 62.193 61.300 0.126 0.000 1.397 51 I CB 0.062 38.231 38.000 0.282 0.000 1.072 51 I HN 0.161 nan 8.210 nan 0.000 0.417 52 V N -2.481 117.382 119.914 -0.084 0.000 3.093 52 V HA 0.304 4.425 4.120 0.002 0.000 0.320 52 V C 0.688 176.675 176.094 -0.179 0.000 1.093 52 V CA -0.709 61.476 62.300 -0.192 0.000 1.016 52 V CB 1.766 33.245 31.823 -0.573 0.000 1.096 52 V HN 0.183 nan 8.190 nan 0.000 0.452 53 N N -0.097 118.542 118.700 -0.103 0.000 2.402 53 N HA 0.002 4.743 4.740 0.002 0.000 0.174 53 N C 1.071 176.680 175.510 0.165 0.000 1.027 53 N CA 1.321 54.383 53.050 0.020 0.000 0.891 53 N CB 0.523 39.025 38.487 0.025 0.000 1.016 53 N HN 0.819 nan 8.380 nan 0.000 0.439 54 C N -0.728 118.597 119.300 0.041 0.000 3.392 54 C HA 0.443 4.904 4.460 0.002 0.000 0.301 54 C C 1.273 176.276 174.990 0.022 0.000 1.354 54 C CA 0.132 59.181 59.018 0.052 0.000 1.732 54 C CB -0.024 27.731 27.740 0.025 0.000 2.269 54 C HN 0.594 nan 8.230 nan 0.000 0.673 55 G N 1.853 110.631 108.800 -0.037 0.000 2.147 55 G HA2 -0.234 3.728 3.960 0.002 0.000 0.244 55 G HA3 -0.234 3.728 3.960 0.002 0.000 0.244 55 G C -0.063 174.881 174.900 0.074 0.000 1.005 55 G CA -0.181 44.944 45.100 0.042 0.000 0.713 55 G HN 0.619 nan 8.290 nan 0.000 0.515 56 R N 0.189 120.667 120.500 -0.036 0.000 2.459 56 R HA 0.387 4.728 4.340 0.002 0.000 0.281 56 R C -0.933 175.359 176.300 -0.014 0.000 1.050 56 R CA -1.380 54.718 56.100 -0.002 0.000 1.055 56 R CB 1.126 31.410 30.300 -0.028 0.000 1.045 56 R HN 0.081 nan 8.270 nan 0.000 0.495 57 P HA -0.201 nan 4.420 nan 0.000 0.217 57 P C 0.668 177.838 177.300 -0.216 0.000 1.150 57 P CA 1.245 64.322 63.100 -0.038 0.000 0.832 57 P CB 0.221 31.979 31.700 0.098 0.000 0.787 58 E N 0.287 120.419 120.200 -0.113 0.000 2.160 58 E HA -0.204 4.148 4.350 0.002 0.000 0.195 58 E C 1.939 178.433 176.600 -0.177 0.000 0.991 58 E CA 1.145 57.474 56.400 -0.118 0.000 0.810 58 E CB -0.091 29.572 29.700 -0.061 0.000 0.742 58 E HN 0.445 nan 8.360 nan 0.000 0.466 59 E N -0.672 119.401 120.200 -0.212 0.000 2.072 59 E HA -0.166 4.185 4.350 0.002 0.000 0.191 59 E C 1.892 178.258 176.600 -0.389 0.000 0.985 59 E CA 0.759 56.998 56.400 -0.267 0.000 0.801 59 E CB -0.135 29.387 29.700 -0.297 0.000 0.750 59 E HN 0.306 nan 8.360 nan 0.000 0.452 60 Y N 1.547 121.613 120.300 -0.390 0.000 2.333 60 Y HA -0.175 4.376 4.550 0.002 0.000 0.290 60 Y C 2.282 177.837 175.900 -0.575 0.000 1.144 60 Y CA 1.092 58.867 58.100 -0.542 0.000 1.228 60 Y CB -0.200 37.800 38.460 -0.767 0.000 0.985 60 Y HN 0.071 nan 8.280 nan 0.000 0.542 61 Q N -0.789 118.752 119.800 -0.431 0.000 2.084 61 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 61 Q C 2.368 178.249 176.000 -0.198 0.000 0.978 61 Q CA 1.876 57.552 55.803 -0.211 0.000 0.844 61 Q CB -0.390 28.274 28.738 -0.123 0.000 0.898 61 Q HN 0.318 nan 8.270 nan 0.000 0.426 62 V N 0.910 120.669 119.914 -0.257 0.000 2.295 62 V HA -0.276 3.846 4.120 0.002 0.000 0.246 62 V C 2.263 177.992 176.094 -0.607 0.000 1.049 62 V CA 1.830 63.942 62.300 -0.314 0.000 1.024 62 V CB -0.970 30.718 31.823 -0.225 0.000 0.648 62 V HN 0.407 nan 8.190 nan 0.000 0.447 63 A N -0.277 122.058 122.820 -0.807 0.000 1.902 63 A HA -0.246 4.075 4.320 0.002 0.000 0.217 63 A C 2.436 179.690 177.584 -0.550 0.000 1.181 63 A CA 1.889 53.230 52.037 -1.160 0.000 0.623 63 A CB -0.587 18.034 19.000 -0.632 0.000 0.818 63 A HN 0.403 nan 8.150 nan 0.000 0.443 64 R N -0.652 119.672 120.500 -0.294 0.000 2.096 64 R HA -0.151 4.191 4.340 0.002 0.000 0.235 64 R C 2.391 178.607 176.300 -0.141 0.000 1.127 64 R CA 1.736 57.749 56.100 -0.145 0.000 0.968 64 R CB -0.295 29.997 30.300 -0.013 0.000 0.861 64 R HN 0.757 nan 8.270 nan 0.000 0.440 65 Q N 0.187 119.886 119.800 -0.168 0.000 2.049 65 Q HA -0.092 4.249 4.340 0.002 0.000 0.198 65 Q C 2.208 178.137 176.000 -0.120 0.000 0.971 65 Q CA 1.189 56.920 55.803 -0.120 0.000 0.833 65 Q CB 0.051 28.724 28.738 -0.107 0.000 0.896 65 Q HN 0.359 nan 8.270 nan 0.000 0.434 66 I N 0.625 121.084 120.570 -0.185 0.000 2.193 66 I HA -0.295 3.877 4.170 0.002 0.000 0.240 66 I C 2.299 178.392 176.117 -0.041 0.000 1.084 66 I CA 0.841 62.083 61.300 -0.096 0.000 1.365 66 I CB -0.190 37.767 38.000 -0.073 0.000 1.064 66 I HN 0.222 nan 8.210 nan 0.000 0.410 67 L N 0.408 121.580 121.223 -0.085 0.000 2.131 67 L HA -0.137 4.204 4.340 0.002 0.000 0.210 67 L C 2.649 179.502 176.870 -0.029 0.000 1.092 67 L CA 1.387 56.221 54.840 -0.011 0.000 0.759 67 L CB -1.177 40.871 42.059 -0.018 0.000 0.903 67 L HN 0.340 nan 8.230 nan 0.000 0.435 68 G N -0.083 108.679 108.800 -0.063 0.000 2.450 68 G HA2 -0.312 3.650 3.960 0.002 0.000 0.220 68 G HA3 -0.312 3.650 3.960 0.002 0.000 0.220 68 G C 1.746 176.620 174.900 -0.042 0.000 1.130 68 G CA 1.105 46.172 45.100 -0.056 0.000 0.760 68 G HN 0.526 nan 8.290 nan 0.000 0.557 69 S N -0.330 115.352 115.700 -0.031 0.000 2.522 69 S HA 0.246 4.718 4.470 0.002 0.000 0.227 69 S C 1.082 175.673 174.600 -0.014 0.000 0.986 69 S CA -0.402 57.784 58.200 -0.024 0.000 0.929 69 S CB -0.240 62.951 63.200 -0.015 0.000 0.769 69 S HN 0.205 nan 8.310 nan 0.000 0.529 70 L N 2.540 123.772 121.223 0.015 0.000 2.514 70 L HA 0.118 4.460 4.340 0.002 0.000 0.280 70 L C 0.334 177.175 176.870 -0.047 0.000 1.223 70 L CA -0.237 54.637 54.840 0.058 0.000 0.864 70 L CB 0.125 42.271 42.059 0.144 0.000 1.118 70 L HN 0.220 nan 8.230 nan 0.000 0.494 71 N N 2.911 121.470 118.700 -0.235 0.000 2.714 71 N HA 0.220 4.962 4.740 0.002 0.000 0.298 71 N C -1.458 173.590 175.510 -0.769 0.000 1.298 71 N CA 0.031 52.800 53.050 -0.468 0.000 1.007 71 N CB 0.069 38.283 38.487 -0.455 0.000 1.318 71 N HN 0.347 nan 8.380 nan 0.000 0.516 72 Y N -0.427 119.842 120.300 -0.051 0.000 2.544 72 Y HA 0.394 4.945 4.550 0.002 0.000 0.342 72 Y C -2.120 173.719 175.900 -0.102 0.000 1.062 72 Y CA -2.291 55.773 58.100 -0.060 0.000 1.023 72 Y CB 1.134 39.561 38.460 -0.055 0.000 1.308 72 Y HN -0.014 nan 8.280 nan 0.000 0.457 73 P HA 0.109 nan 4.420 nan 0.000 0.265 73 P C -0.857 176.285 177.300 -0.263 0.000 1.193 73 P CA 0.372 63.388 63.100 -0.139 0.000 0.765 73 P CB 0.804 32.414 31.700 -0.149 0.000 0.823 74 L N 3.201 124.196 121.223 -0.379 0.000 2.331 74 L HA 0.443 4.785 4.340 0.002 0.000 0.275 74 L C -0.326 176.119 176.870 -0.708 0.000 1.022 74 L CA -0.939 53.675 54.840 -0.377 0.000 0.812 74 L CB 0.953 42.899 42.059 -0.188 0.000 1.257 74 L HN 0.310 nan 8.230 nan 0.000 0.435 75 Y N 2.756 122.918 120.300 -0.230 0.000 2.331 75 Y HA 0.592 5.144 4.550 0.003 0.000 0.334 75 Y C -0.401 175.324 175.900 -0.292 0.000 0.960 75 Y CA -0.591 57.225 58.100 -0.473 0.000 1.130 75 Y CB 1.561 39.368 38.460 -1.088 0.000 1.164 75 Y HN 0.273 nan 8.280 nan 0.000 0.458 76 L N 5.854 127.072 121.223 -0.008 0.000 2.362 76 L HA 0.740 5.081 4.340 0.002 0.000 0.275 76 L C -0.585 176.491 176.870 0.343 0.000 0.998 76 L CA -0.991 53.956 54.840 0.177 0.000 0.820 76 L CB 1.980 44.124 42.059 0.141 0.000 1.270 76 L HN 0.560 nan 8.230 nan 0.000 0.415 77 I N 0.078 120.880 120.570 0.387 0.000 2.730 77 I HA 0.723 4.895 4.170 0.002 0.000 0.298 77 I C -2.754 173.395 176.117 0.053 0.000 1.089 77 I CA -2.597 58.832 61.300 0.214 0.000 1.041 77 I CB 2.216 40.351 38.000 0.225 0.000 1.235 77 I HN 0.241 nan 8.210 nan 0.000 0.423 78 P HA 0.432 nan 4.420 nan 0.000 0.274 78 P C -0.338 176.839 177.300 -0.205 0.000 1.256 78 P CA -0.155 62.633 63.100 -0.522 0.000 0.795 78 P CB 0.964 32.219 31.700 -0.742 0.000 1.038 79 G N -0.110 108.536 108.800 -0.256 0.000 2.798 79 G HA2 0.245 4.206 3.960 0.002 0.000 0.286 79 G HA3 0.245 4.206 3.960 0.002 0.000 0.286 79 G C 0.646 175.436 174.900 -0.183 0.000 1.389 79 G CA -0.674 44.054 45.100 -0.621 0.000 0.894 79 G HN 0.488 nan 8.290 nan 0.000 0.488 80 N N -0.449 118.239 118.700 -0.021 0.000 2.192 80 N HA -0.211 4.530 4.740 0.002 0.000 0.188 80 N C 1.265 176.803 175.510 0.046 0.000 1.013 80 N CA 1.856 55.003 53.050 0.162 0.000 0.863 80 N CB -0.375 38.319 38.487 0.345 0.000 0.990 80 N HN 0.584 nan 8.380 nan 0.000 0.430 81 H N 0.024 119.099 119.070 0.008 0.000 2.529 81 H HA 0.201 4.757 4.556 0.001 0.000 0.277 81 H C 0.087 175.419 175.328 0.008 0.000 0.999 81 H CA 0.315 56.364 56.048 0.003 0.000 1.256 81 H CB 0.040 29.753 29.762 -0.082 0.000 1.402 81 H HN 0.272 nan 8.280 nan 0.000 0.566 82 D N 0.326 120.800 120.400 0.125 0.000 2.354 82 D HA 0.057 4.699 4.640 0.002 0.000 0.247 82 D C -0.255 176.173 176.300 0.214 0.000 1.138 82 D CA 0.033 54.175 54.000 0.237 0.000 0.958 82 D CB 1.190 42.158 40.800 0.279 0.000 1.144 82 D HN 0.279 nan 8.370 nan 0.000 0.458 83 D N -0.231 120.375 120.400 0.344 0.000 2.425 83 D HA 0.136 4.778 4.640 0.002 0.000 0.240 83 D C 0.595 176.994 176.300 0.165 0.000 1.080 83 D CA -0.519 53.612 54.000 0.218 0.000 0.836 83 D CB 1.034 41.978 40.800 0.240 0.000 1.125 83 D HN 0.022 nan 8.370 nan 0.000 0.525 84 K N 2.413 122.852 120.400 0.065 0.000 2.044 84 K HA -0.202 4.120 4.320 0.002 0.000 0.210 84 K C 1.980 178.605 176.600 0.042 0.000 1.049 84 K CA 1.658 57.948 56.287 0.005 0.000 0.927 84 K CB -0.135 32.346 32.500 -0.031 0.000 0.713 84 K HN 0.506 nan 8.250 nan 0.000 0.443 85 A N 1.248 124.090 122.820 0.037 0.000 1.873 85 A HA -0.188 4.134 4.320 0.002 0.000 0.218 85 A C 2.186 179.776 177.584 0.010 0.000 1.193 85 A CA 1.587 53.639 52.037 0.025 0.000 0.629 85 A CB -0.808 18.209 19.000 0.028 0.000 0.826 85 A HN 0.206 nan 8.150 nan 0.000 0.447 86 L N -2.371 118.852 121.223 0.001 0.000 2.156 86 L HA -0.090 4.251 4.340 0.002 0.000 0.208 86 L C 2.435 179.043 176.870 -0.436 0.000 1.095 86 L CA 1.131 55.920 54.840 -0.085 0.000 0.770 86 L CB -0.454 41.619 42.059 0.023 0.000 0.914 86 L HN 0.527 nan 8.230 nan 0.000 0.439 87 F N 0.610 120.154 119.950 -0.677 0.000 2.043 87 F HA -0.346 4.183 4.527 0.004 0.000 0.297 87 F C 2.336 177.968 175.800 -0.279 0.000 1.121 87 F CA 1.842 59.484 58.000 -0.597 0.000 1.199 87 F CB -0.112 38.771 39.000 -0.195 0.000 0.968 87 F HN -0.071 nan 8.300 nan 0.000 0.478 88 L N 0.744 122.061 121.223 0.158 0.000 2.079 88 L HA -0.221 4.120 4.340 0.002 0.000 0.210 88 L C 2.377 179.214 176.870 -0.055 0.000 1.081 88 L CA 2.197 57.082 54.840 0.075 0.000 0.752 88 L CB -0.890 41.205 42.059 0.059 0.000 0.896 88 L HN 0.370 nan 8.230 nan 0.000 0.433 89 E N -1.627 118.516 120.200 -0.095 0.000 2.031 89 E HA -0.266 4.085 4.350 0.002 0.000 0.193 89 E C 2.039 178.467 176.600 -0.286 0.000 0.994 89 E CA 1.814 58.097 56.400 -0.194 0.000 0.800 89 E CB -0.263 29.299 29.700 -0.231 0.000 0.752 89 E HN 0.625 nan 8.360 nan 0.000 0.447 90 Y N -0.249 119.906 120.300 -0.241 0.000 2.347 90 Y HA 0.065 4.616 4.550 0.002 0.000 0.294 90 Y C 1.997 177.764 175.900 -0.221 0.000 1.117 90 Y CA 0.678 58.654 58.100 -0.208 0.000 1.184 90 Y CB 0.319 38.664 38.460 -0.191 0.000 1.047 90 Y HN 0.041 nan 8.280 nan 0.000 0.546 91 L N -0.788 120.331 121.223 -0.175 0.000 2.470 91 L HA -0.010 4.331 4.340 0.002 0.000 0.219 91 L C 2.352 179.120 176.870 -0.170 0.000 1.071 91 L CA 0.245 54.936 54.840 -0.249 0.000 0.850 91 L CB -0.402 41.313 42.059 -0.572 0.000 1.040 91 L HN 0.121 nan 8.230 nan 0.000 0.475 92 Q N 1.645 121.376 119.800 -0.115 0.000 2.133 92 Q HA -0.216 4.125 4.340 0.002 0.000 0.208 92 Q C -0.565 175.399 176.000 -0.060 0.000 0.991 92 Q CA 2.234 58.008 55.803 -0.047 0.000 0.867 92 Q CB -1.159 27.567 28.738 -0.020 0.000 0.911 92 Q HN 0.286 nan 8.270 nan 0.000 0.417 93 P HA -0.159 nan 4.420 nan 0.000 0.216 93 P C 1.163 178.419 177.300 -0.074 0.000 1.154 93 P CA 1.339 64.396 63.100 -0.072 0.000 0.865 93 P CB -0.267 31.386 31.700 -0.079 0.000 0.789 94 L N -2.697 118.473 121.223 -0.088 0.000 2.610 94 L HA 0.010 4.351 4.340 0.002 0.000 0.232 94 L C 0.944 177.746 176.870 -0.114 0.000 1.149 94 L CA 0.320 55.102 54.840 -0.098 0.000 0.872 94 L CB -0.265 41.732 42.059 -0.103 0.000 0.992 94 L HN 0.071 nan 8.230 nan 0.000 0.447 95 C N -0.375 118.872 119.300 -0.089 0.000 3.253 95 C HA 0.297 4.758 4.460 0.002 0.000 0.230 95 C C -1.487 173.490 174.990 -0.022 0.000 1.124 95 C CA -0.952 58.019 59.018 -0.078 0.000 1.143 95 C CB 0.035 27.740 27.740 -0.058 0.000 1.794 95 C HN 0.087 nan 8.230 nan 0.000 0.617 96 P HA -0.177 nan 4.420 nan 0.000 0.217 96 P C 1.252 178.565 177.300 0.021 0.000 1.148 96 P CA 1.464 64.561 63.100 -0.005 0.000 0.828 96 P CB -0.007 31.688 31.700 -0.009 0.000 0.783 97 Q N -0.965 118.864 119.800 0.047 0.000 2.387 97 Q HA 0.079 4.420 4.340 0.002 0.000 0.211 97 Q C 1.474 177.508 176.000 0.056 0.000 0.952 97 Q CA 0.170 56.014 55.803 0.067 0.000 0.957 97 Q CB -0.719 28.084 28.738 0.110 0.000 1.002 97 Q HN 0.304 nan 8.270 nan 0.000 0.502 98 L N 0.445 121.695 121.223 0.046 0.000 2.093 98 L HA 0.009 4.351 4.340 0.002 0.000 0.208 98 L C 1.189 178.061 176.870 0.004 0.000 1.085 98 L CA 1.147 56.010 54.840 0.037 0.000 0.755 98 L CB -0.397 41.712 42.059 0.084 0.000 0.904 98 L HN 0.599 nan 8.230 nan 0.000 0.435 99 G N -1.486 107.319 108.800 0.009 0.000 2.362 99 G HA2 -0.180 3.781 3.960 0.002 0.000 0.517 99 G HA3 -0.180 3.781 3.960 0.002 0.000 0.517 99 G C 0.088 174.986 174.900 -0.004 0.000 1.256 99 G CA -0.181 44.917 45.100 -0.003 0.000 1.027 99 G HN -0.018 nan 8.290 nan 0.000 0.491 100 S N -0.577 115.117 115.700 -0.009 0.000 2.540 100 S HA 0.305 4.777 4.470 0.002 0.000 0.222 100 S C 0.096 174.688 174.600 -0.014 0.000 1.008 100 S CA 0.694 58.887 58.200 -0.012 0.000 0.939 100 S CB 0.687 63.880 63.200 -0.012 0.000 0.865 100 S HN 0.706 nan 8.310 nan 0.000 0.499 101 D N 1.948 122.338 120.400 -0.018 0.000 2.396 101 D HA 0.596 5.237 4.640 0.002 0.000 0.225 101 D C 0.957 177.241 176.300 -0.027 0.000 1.121 101 D CA -0.273 53.714 54.000 -0.022 0.000 0.853 101 D CB 1.299 42.083 40.800 -0.027 0.000 1.043 101 D HN 0.086 nan 8.370 nan 0.000 0.500 102 A N 4.167 126.976 122.820 -0.018 0.000 1.978 102 A HA -0.226 4.095 4.320 0.002 0.000 0.220 102 A C 1.769 179.332 177.584 -0.036 0.000 1.170 102 A CA 1.425 53.452 52.037 -0.018 0.000 0.636 102 A CB -0.388 18.608 19.000 -0.007 0.000 0.810 102 A HN 0.704 nan 8.150 nan 0.000 0.448 103 N N -0.819 117.862 118.700 -0.031 0.000 2.463 103 N HA -0.008 4.733 4.740 0.002 0.000 0.181 103 N C -0.460 175.023 175.510 -0.044 0.000 1.078 103 N CA 0.514 53.545 53.050 -0.031 0.000 0.902 103 N CB 0.076 38.552 38.487 -0.017 0.000 0.970 103 N HN 0.548 nan 8.380 nan 0.000 0.451 104 N N 0.308 118.971 118.700 -0.063 0.000 2.723 104 N HA 0.225 4.967 4.740 0.002 0.000 0.290 104 N C -1.328 174.097 175.510 -0.142 0.000 1.882 104 N CA -0.112 52.876 53.050 -0.103 0.000 0.851 104 N CB 0.804 39.234 38.487 -0.095 0.000 1.234 104 N HN -0.017 nan 8.380 nan 0.000 0.491 105 M N 1.974 121.496 119.600 -0.130 0.000 2.105 105 M HA 0.346 4.828 4.480 0.002 0.000 0.350 105 M C 0.121 176.316 176.300 -0.175 0.000 1.308 105 M CA 0.121 55.346 55.300 -0.124 0.000 1.108 105 M CB 0.292 32.833 32.600 -0.099 0.000 1.622 105 M HN 0.362 nan 8.290 nan 0.000 0.468 106 R N 2.915 123.280 120.500 -0.225 0.000 2.728 106 R HA 0.807 5.148 4.340 0.002 0.000 0.274 106 R C -1.804 174.341 176.300 -0.258 0.000 1.032 106 R CA -1.065 54.835 56.100 -0.333 0.000 0.866 106 R CB 1.092 30.928 30.300 -0.773 0.000 1.263 106 R HN 0.886 nan 8.270 nan 0.000 0.475 107 C N -0.650 118.612 119.300 -0.063 0.000 3.275 107 C HA 0.887 5.349 4.460 0.002 0.000 0.345 107 C C -0.630 174.678 174.990 0.530 0.000 1.257 107 C CA -0.388 58.767 59.018 0.227 0.000 1.203 107 C CB 1.177 29.027 27.740 0.184 0.000 1.492 107 C HN 1.196 nan 8.230 nan 0.000 0.484 108 A N 1.082 124.220 122.820 0.529 0.000 2.303 108 A HA 0.854 5.175 4.320 0.002 0.000 0.317 108 A C -0.648 177.072 177.584 0.228 0.000 1.149 108 A CA -0.531 51.716 52.037 0.351 0.000 0.822 108 A CB 0.897 20.018 19.000 0.201 0.000 1.131 108 A HN 1.755 nan 8.150 nan 0.000 0.493 109 V N 2.151 122.168 119.914 0.172 0.000 2.409 109 V HA 0.267 4.389 4.120 0.002 0.000 0.290 109 V C -0.733 175.395 176.094 0.056 0.000 1.017 109 V CA -0.183 62.180 62.300 0.105 0.000 0.841 109 V CB 1.507 33.385 31.823 0.092 0.000 1.003 109 V HN 0.982 nan 8.190 nan 0.000 0.426 110 D N 2.042 122.437 120.400 -0.008 0.000 2.755 110 D HA 0.224 4.866 4.640 0.002 0.000 0.257 110 D C 0.828 177.053 176.300 -0.126 0.000 1.291 110 D CA 0.071 54.050 54.000 -0.035 0.000 0.836 110 D CB 0.478 41.264 40.800 -0.023 0.000 1.059 110 D HN 0.494 nan 8.370 nan 0.000 0.486 111 D N -0.556 119.652 120.400 -0.319 0.000 2.216 111 D HA 0.018 4.660 4.640 0.002 0.000 0.208 111 D C 0.295 176.273 176.300 -0.538 0.000 0.960 111 D CA 0.647 54.300 54.000 -0.579 0.000 0.861 111 D CB 0.293 40.467 40.800 -1.044 0.000 0.985 111 D HN 0.232 nan 8.370 nan 0.000 0.493 112 F N -0.062 119.948 119.950 0.100 0.000 2.509 112 F HA 0.536 5.065 4.527 0.002 0.000 0.334 112 F C 1.645 177.502 175.800 0.095 0.000 1.060 112 F CA -1.220 56.838 58.000 0.097 0.000 0.997 112 F CB 0.468 39.538 39.000 0.116 0.000 1.271 112 F HN -0.244 nan 8.300 nan 0.000 0.488 113 A N -0.278 122.718 122.820 0.293 0.000 1.986 113 A HA -0.061 4.260 4.320 0.002 0.000 0.220 113 A C 0.880 178.589 177.584 0.209 0.000 1.171 113 A CA 1.585 53.740 52.037 0.197 0.000 0.640 113 A CB -1.154 17.946 19.000 0.167 0.000 0.811 113 A HN 0.643 nan 8.150 nan 0.000 0.451 114 T N 0.649 115.385 114.554 0.303 0.000 2.771 114 T HA 0.484 4.836 4.350 0.002 0.000 0.281 114 T C 0.017 174.885 174.700 0.281 0.000 0.982 114 T CA -0.679 61.597 62.100 0.293 0.000 0.978 114 T CB 1.191 70.335 68.868 0.460 0.000 0.930 114 T HN 0.614 nan 8.240 nan 0.000 0.447 115 R N 3.068 123.649 120.500 0.136 0.000 2.490 115 R HA 0.529 4.870 4.340 0.002 0.000 0.280 115 R C -0.876 175.468 176.300 0.074 0.000 1.077 115 R CA -0.569 55.590 56.100 0.099 0.000 1.065 115 R CB 0.201 30.506 30.300 0.007 0.000 1.003 115 R HN 0.492 nan 8.270 nan 0.000 0.470 116 L N 4.163 125.456 121.223 0.116 0.000 2.295 116 L HA 0.457 4.799 4.340 0.002 0.000 0.285 116 L C -0.465 176.332 176.870 -0.122 0.000 1.035 116 L CA -0.925 53.930 54.840 0.025 0.000 0.806 116 L CB 1.268 43.444 42.059 0.194 0.000 1.214 116 L HN 0.518 nan 8.230 nan 0.000 0.426 117 L N 3.534 124.592 121.223 -0.275 0.000 2.349 117 L HA 0.524 4.866 4.340 0.002 0.000 0.278 117 L C -1.096 175.661 176.870 -0.188 0.000 0.996 117 L CA -0.270 54.520 54.840 -0.082 0.000 0.825 117 L CB 1.563 43.620 42.059 -0.002 0.000 1.243 117 L HN 0.378 nan 8.230 nan 0.000 0.412 118 F N 4.726 124.833 119.950 0.261 0.000 2.426 118 F HA 0.642 5.171 4.527 0.003 0.000 0.348 118 F C 0.258 176.095 175.800 0.062 0.000 1.124 118 F CA -0.739 57.374 58.000 0.188 0.000 1.008 118 F CB 1.435 40.506 39.000 0.117 0.000 1.139 118 F HN 0.259 nan 8.300 nan 0.000 0.452 119 I N -1.133 119.562 120.570 0.209 0.000 2.934 119 I HA 0.655 4.826 4.170 0.002 0.000 0.306 119 I C -1.444 174.713 176.117 0.066 0.000 1.110 119 I CA -1.002 60.334 61.300 0.061 0.000 1.019 119 I CB 2.329 40.362 38.000 0.055 0.000 1.227 119 I HN 0.257 nan 8.210 nan 0.000 0.434 120 D N 2.437 122.835 120.400 -0.004 0.000 2.412 120 D HA 0.292 4.933 4.640 0.002 0.000 0.224 120 D C 0.605 176.930 176.300 0.042 0.000 1.093 120 D CA -0.341 53.656 54.000 -0.004 0.000 0.850 120 D CB 1.520 42.271 40.800 -0.082 0.000 1.046 120 D HN 0.657 nan 8.370 nan 0.000 0.507 121 S N 1.478 117.254 115.700 0.126 0.000 2.556 121 S HA 0.073 4.544 4.470 0.002 0.000 0.216 121 S C 0.661 175.351 174.600 0.149 0.000 0.970 121 S CA -0.438 57.849 58.200 0.146 0.000 0.912 121 S CB -0.334 63.011 63.200 0.242 0.000 0.790 121 S HN 0.345 nan 8.310 nan 0.000 0.504 122 S N 1.517 117.321 115.700 0.174 0.000 2.565 122 S HA 0.548 5.020 4.470 0.002 0.000 0.274 122 S C -0.299 174.350 174.600 0.081 0.000 1.309 122 S CA -0.821 57.492 58.200 0.188 0.000 1.043 122 S CB 1.191 64.471 63.200 0.133 0.000 0.939 122 S HN 0.446 nan 8.310 nan 0.000 0.504 123 R N 1.287 121.821 120.500 0.057 0.000 2.534 123 R HA 0.563 4.904 4.340 0.002 0.000 0.301 123 R C -0.351 175.948 176.300 -0.000 0.000 0.961 123 R CA -0.649 55.463 56.100 0.021 0.000 0.871 123 R CB 1.699 32.001 30.300 0.003 0.000 1.170 123 R HN 0.934 nan 8.270 nan 0.000 0.446 124 A N 1.557 124.367 122.820 -0.017 0.000 2.540 124 A HA 0.368 4.690 4.320 0.002 0.000 0.239 124 A C 1.114 178.681 177.584 -0.029 0.000 1.061 124 A CA 0.974 53.002 52.037 -0.016 0.000 0.758 124 A CB -0.111 18.877 19.000 -0.019 0.000 0.991 124 A HN 1.105 nan 8.150 nan 0.000 0.502 125 G N 0.738 109.528 108.800 -0.015 0.000 2.143 125 G HA2 -0.043 3.918 3.960 0.002 0.000 0.248 125 G HA3 -0.043 3.918 3.960 0.002 0.000 0.248 125 G C 0.347 175.236 174.900 -0.018 0.000 0.991 125 G CA 1.003 46.092 45.100 -0.020 0.000 0.689 125 G HN 1.950 nan 8.290 nan 0.000 0.522 126 T N -2.242 112.309 114.554 -0.005 0.000 2.821 126 T HA 0.615 4.966 4.350 0.002 0.000 0.306 126 T C 1.151 175.884 174.700 0.055 0.000 1.313 126 T CA 0.772 62.879 62.100 0.012 0.000 1.012 126 T CB 1.345 70.209 68.868 -0.007 0.000 1.298 126 T HN 0.223 nan 8.240 nan 0.000 0.502 127 S N 0.712 116.468 115.700 0.093 0.000 2.458 127 S HA 0.155 4.626 4.470 0.002 0.000 0.223 127 S C 0.629 175.380 174.600 0.251 0.000 1.019 127 S CA 0.260 58.579 58.200 0.199 0.000 0.937 127 S CB 0.005 63.335 63.200 0.217 0.000 0.788 127 S HN 0.533 nan 8.310 nan 0.000 0.511 128 K N 1.912 122.379 120.400 0.112 0.000 2.380 128 K HA 0.246 4.567 4.320 0.002 0.000 0.267 128 K C 0.571 177.010 176.600 -0.269 0.000 0.990 128 K CA 0.018 56.312 56.287 0.011 0.000 0.946 128 K CB 0.070 32.589 32.500 0.033 0.000 0.937 128 K HN 0.209 nan 8.250 nan 0.000 0.491 129 G N 1.084 109.497 108.800 -0.644 0.000 2.476 129 G HA2 0.261 4.223 3.960 0.002 0.000 0.286 129 G HA3 0.261 4.223 3.960 0.002 0.000 0.286 129 G C -1.326 173.461 174.900 -0.189 0.000 1.177 129 G CA -0.610 43.881 45.100 -1.014 0.000 0.870 129 G HN 0.666 nan 8.290 nan 0.000 0.528 130 W N 2.788 123.905 121.300 -0.305 0.000 3.211 130 W HA 0.440 5.101 4.660 0.002 0.000 0.335 130 W C -1.961 174.486 176.519 -0.119 0.000 1.113 130 W CA -0.821 56.423 57.345 -0.167 0.000 1.235 130 W CB 1.299 30.686 29.460 -0.122 0.000 1.365 130 W HN 0.305 nan 8.180 nan 0.000 0.476 131 L N 6.081 126.924 121.223 -0.633 0.000 2.261 131 L HA 0.233 4.574 4.340 0.002 0.000 0.289 131 L C 1.242 177.751 176.870 -0.602 0.000 1.059 131 L CA -0.146 54.415 54.840 -0.466 0.000 0.816 131 L CB 1.394 43.200 42.059 -0.421 0.000 1.191 131 L HN 0.365 nan 8.230 nan 0.000 0.431 132 T N -2.310 112.159 114.554 -0.142 0.000 2.868 132 T HA 0.054 4.405 4.350 0.002 0.000 0.292 132 T C 0.807 175.504 174.700 -0.004 0.000 1.028 132 T CA -0.611 61.535 62.100 0.077 0.000 1.059 132 T CB 1.419 70.407 68.868 0.200 0.000 0.991 132 T HN 0.610 nan 8.240 nan 0.000 0.531 133 D N 0.465 120.901 120.400 0.059 0.000 2.149 133 D HA -0.173 4.469 4.640 0.002 0.000 0.198 133 D C 2.079 178.408 176.300 0.048 0.000 0.990 133 D CA 1.476 55.496 54.000 0.033 0.000 0.839 133 D CB 0.108 40.945 40.800 0.061 0.000 0.948 133 D HN 0.767 nan 8.370 nan 0.000 0.460 134 E N -0.447 119.791 120.200 0.064 0.000 2.208 134 E HA -0.121 4.230 4.350 0.002 0.000 0.193 134 E C 1.911 178.569 176.600 0.097 0.000 0.988 134 E CA 1.013 57.459 56.400 0.077 0.000 0.828 134 E CB -0.883 28.853 29.700 0.061 0.000 0.763 134 E HN 0.268 nan 8.360 nan 0.000 0.478 135 T N 2.277 116.865 114.554 0.057 0.000 2.708 135 T HA -0.069 4.283 4.350 0.002 0.000 0.266 135 T C 2.003 176.785 174.700 0.137 0.000 1.037 135 T CA 1.140 63.279 62.100 0.066 0.000 1.146 135 T CB -0.052 68.814 68.868 -0.002 0.000 0.865 135 T HN 0.076 nan 8.240 nan 0.000 0.435 136 I N 2.409 123.011 120.570 0.054 0.000 2.179 136 I HA -0.126 4.045 4.170 0.002 0.000 0.242 136 I C 2.877 179.039 176.117 0.074 0.000 1.088 136 I CA 1.646 62.966 61.300 0.032 0.000 1.357 136 I CB -1.585 36.392 38.000 -0.038 0.000 1.051 136 I HN 0.358 nan 8.210 nan 0.000 0.409 137 S N -0.221 115.534 115.700 0.092 0.000 2.402 137 S HA -0.238 4.233 4.470 0.002 0.000 0.229 137 S C 1.907 176.582 174.600 0.125 0.000 1.021 137 S CA 0.614 58.869 58.200 0.093 0.000 0.974 137 S CB -1.096 62.154 63.200 0.085 0.000 0.800 137 S HN 0.601 nan 8.310 nan 0.000 0.484 138 W N 1.521 122.815 121.300 -0.010 0.000 2.358 138 W HA 0.056 4.718 4.660 0.004 0.000 0.303 138 W C 1.782 178.278 176.519 -0.039 0.000 1.208 138 W CA 0.666 58.003 57.345 -0.013 0.000 1.274 138 W CB -0.424 29.031 29.460 -0.008 0.000 1.138 138 W HN 0.271 nan 8.180 nan 0.000 0.515 139 L N 1.198 122.494 121.223 0.120 0.000 2.056 139 L HA -0.157 4.184 4.340 0.002 0.000 0.207 139 L C 2.288 178.987 176.870 -0.285 0.000 1.078 139 L CA 2.119 56.896 54.840 -0.105 0.000 0.749 139 L CB -1.260 40.831 42.059 0.054 0.000 0.901 139 L HN 0.100 nan 8.230 nan 0.000 0.433 140 E N -0.964 119.150 120.200 -0.143 0.000 2.051 140 E HA -0.223 4.128 4.350 0.002 0.000 0.192 140 E C 2.209 178.715 176.600 -0.156 0.000 0.991 140 E CA 1.164 57.498 56.400 -0.109 0.000 0.799 140 E CB -0.292 29.450 29.700 0.070 0.000 0.748 140 E HN 0.547 nan 8.360 nan 0.000 0.449 141 A N 1.432 124.165 122.820 -0.146 0.000 1.883 141 A HA -0.252 4.070 4.320 0.002 0.000 0.217 141 A C 2.179 179.596 177.584 -0.279 0.000 1.186 141 A CA 1.352 53.309 52.037 -0.134 0.000 0.624 141 A CB -0.422 18.479 19.000 -0.164 0.000 0.822 141 A HN 0.117 nan 8.150 nan 0.000 0.444 142 Q N -0.425 119.055 119.800 -0.535 0.000 2.096 142 Q HA -0.115 4.227 4.340 0.002 0.000 0.204 142 Q C 2.210 177.943 176.000 -0.445 0.000 0.982 142 Q CA 1.404 56.855 55.803 -0.588 0.000 0.850 142 Q CB -0.423 27.760 28.738 -0.925 0.000 0.901 142 Q HN 0.739 nan 8.270 nan 0.000 0.422 143 L N -0.625 120.260 121.223 -0.564 0.000 2.072 143 L HA -0.141 4.200 4.340 0.002 0.000 0.205 143 L C 2.297 178.919 176.870 -0.413 0.000 1.079 143 L CA 0.642 55.032 54.840 -0.751 0.000 0.752 143 L CB -0.455 40.608 42.059 -1.659 0.000 0.906 143 L HN 0.122 nan 8.230 nan 0.000 0.436 144 F N 1.512 121.234 119.950 -0.379 0.000 2.051 144 F HA -0.230 4.299 4.527 0.002 0.000 0.296 144 F C 2.477 178.241 175.800 -0.060 0.000 1.122 144 F CA 1.910 59.903 58.000 -0.012 0.000 1.201 144 F CB -0.447 38.589 39.000 0.060 0.000 0.978 144 F HN 0.011 nan 8.300 nan 0.000 0.472 145 E N -0.255 119.830 120.200 -0.193 0.000 2.118 145 E HA -0.127 4.225 4.350 0.002 0.000 0.195 145 E C 2.411 178.896 176.600 -0.191 0.000 0.992 145 E CA 1.436 57.666 56.400 -0.284 0.000 0.804 145 E CB -0.897 28.665 29.700 -0.230 0.000 0.741 145 E HN 0.487 nan 8.360 nan 0.000 0.458 146 G N -0.727 107.981 108.800 -0.154 0.000 2.443 146 G HA2 0.016 3.978 3.960 0.002 0.000 0.219 146 G HA3 0.016 3.978 3.960 0.002 0.000 0.219 146 G C 1.075 175.944 174.900 -0.052 0.000 1.131 146 G CA 0.705 45.738 45.100 -0.111 0.000 0.775 146 G HN 0.625 nan 8.290 nan 0.000 0.547 147 G N 0.663 109.460 108.800 -0.004 0.000 2.591 147 G HA2 -0.374 3.587 3.960 0.002 0.000 0.298 147 G HA3 -0.374 3.587 3.960 0.002 0.000 0.298 147 G C 0.841 175.779 174.900 0.063 0.000 1.195 147 G CA 0.657 45.789 45.100 0.053 0.000 0.989 147 G HN 0.245 nan 8.290 nan 0.000 0.551 148 D N 1.207 121.634 120.400 0.044 0.000 2.224 148 D HA 0.024 4.666 4.640 0.002 0.000 0.205 148 D C 1.543 177.862 176.300 0.031 0.000 0.965 148 D CA 1.040 55.065 54.000 0.042 0.000 0.852 148 D CB -0.047 40.774 40.800 0.035 0.000 0.947 148 D HN 0.579 nan 8.370 nan 0.000 0.494 149 K N 1.971 122.383 120.400 0.019 0.000 2.453 149 K HA 0.033 4.354 4.320 0.002 0.000 0.280 149 K C -2.480 174.126 176.600 0.010 0.000 1.045 149 K CA -1.078 55.221 56.287 0.020 0.000 1.059 149 K CB 0.697 33.204 32.500 0.012 0.000 0.901 149 K HN -0.163 nan 8.250 nan 0.000 0.475 150 P HA 0.053 nan 4.420 nan 0.000 0.269 150 P C -1.474 175.804 177.300 -0.036 0.000 1.215 150 P CA -0.275 62.824 63.100 -0.002 0.000 0.780 150 P CB 1.202 32.920 31.700 0.031 0.000 0.898 151 A N 0.979 123.730 122.820 -0.115 0.000 2.386 151 A HA 0.734 5.056 4.320 0.002 0.000 0.311 151 A C -0.399 176.989 177.584 -0.326 0.000 1.068 151 A CA -0.372 51.557 52.037 -0.179 0.000 0.743 151 A CB 1.298 20.179 19.000 -0.198 0.000 1.258 151 A HN 0.555 nan 8.150 nan 0.000 0.429 152 T N -0.263 114.037 114.554 -0.422 0.000 2.893 152 T HA 0.749 5.101 4.350 0.002 0.000 0.291 152 T C -0.726 173.562 174.700 -0.687 0.000 1.028 152 T CA -0.489 61.194 62.100 -0.695 0.000 0.995 152 T CB 0.755 68.928 68.868 -1.158 0.000 1.051 152 T HN 0.484 nan 8.240 nan 0.000 0.470 153 I N 2.650 122.774 120.570 -0.744 0.000 2.474 153 I HA 0.506 4.677 4.170 0.002 0.000 0.294 153 I C -1.078 174.617 176.117 -0.703 0.000 1.005 153 I CA -1.094 59.865 61.300 -0.567 0.000 1.113 153 I CB 1.643 39.453 38.000 -0.317 0.000 1.289 153 I HN 0.611 nan 8.210 nan 0.000 0.436 154 F N 6.890 126.719 119.950 -0.201 0.000 2.444 154 F HA 0.647 5.176 4.527 0.003 0.000 0.342 154 F C 0.159 176.004 175.800 0.074 0.000 1.121 154 F CA -0.672 57.313 58.000 -0.024 0.000 0.997 154 F CB 1.575 40.556 39.000 -0.032 0.000 1.130 154 F HN 0.275 nan 8.300 nan 0.000 0.454 155 M N 0.720 120.487 119.600 0.279 0.000 2.520 155 M HA 0.447 4.929 4.480 0.002 0.000 0.283 155 M C -0.464 175.995 176.300 0.265 0.000 1.237 155 M CA -0.798 54.641 55.300 0.232 0.000 0.885 155 M CB 2.118 34.794 32.600 0.126 0.000 1.727 155 M HN 0.586 nan 8.290 nan 0.000 0.468 156 H N 0.810 119.977 119.070 0.161 0.000 2.293 156 H HA 0.122 4.679 4.556 0.003 0.000 0.300 156 H C -0.363 174.961 175.328 -0.006 0.000 1.082 156 H CA 2.258 58.351 56.048 0.075 0.000 1.308 156 H CB 0.087 29.836 29.762 -0.023 0.000 1.375 156 H HN 0.728 nan 8.280 nan 0.000 0.495 157 H N 1.078 120.136 119.070 -0.019 0.000 2.502 157 H HA 0.240 4.797 4.556 0.002 0.000 0.327 157 H C -2.198 173.100 175.328 -0.051 0.000 1.099 157 H CA -2.432 53.532 56.048 -0.141 0.000 1.323 157 H CB 0.836 30.509 29.762 -0.148 0.000 1.450 157 H HN 0.314 nan 8.280 nan 0.000 0.502 158 P HA -0.015 nan 4.420 nan 0.000 0.267 158 P C -2.087 175.234 177.300 0.034 0.000 1.209 158 P CA -1.468 61.672 63.100 0.066 0.000 0.763 158 P CB 1.068 32.824 31.700 0.093 0.000 0.816 159 P HA -0.044 nan 4.420 nan 0.000 0.230 159 P C 0.356 177.617 177.300 -0.065 0.000 1.158 159 P CA 1.114 64.171 63.100 -0.072 0.000 0.769 159 P CB 0.168 31.794 31.700 -0.125 0.000 0.807 160 L N -4.802 116.408 121.223 -0.023 0.000 2.409 160 L HA 0.811 5.153 4.340 0.002 0.000 0.255 160 L C -3.213 173.684 176.870 0.046 0.000 1.027 160 L CA -2.972 51.868 54.840 -0.001 0.000 0.834 160 L CB 1.273 43.320 42.059 -0.021 0.000 1.426 160 L HN -0.485 nan 8.230 nan 0.000 0.411 161 P HA 0.245 nan 4.420 nan 0.000 0.268 161 P C -0.094 177.268 177.300 0.102 0.000 1.205 161 P CA 0.075 63.220 63.100 0.075 0.000 0.771 161 P CB 0.626 32.368 31.700 0.070 0.000 0.858 162 L N 1.569 122.865 121.223 0.122 0.000 2.906 162 L HA 0.321 4.662 4.340 0.002 0.000 0.255 162 L C 1.420 178.458 176.870 0.279 0.000 1.166 162 L CA 0.255 55.211 54.840 0.194 0.000 0.977 162 L CB -0.206 41.986 42.059 0.222 0.000 1.313 162 L HN 0.716 nan 8.230 nan 0.000 0.549 163 G N 0.858 109.766 108.800 0.179 0.000 2.143 163 G HA2 -0.340 3.622 3.960 0.002 0.000 0.249 163 G HA3 -0.340 3.622 3.960 0.002 0.000 0.249 163 G C 0.062 174.939 174.900 -0.039 0.000 0.981 163 G CA 0.175 45.421 45.100 0.243 0.000 0.665 163 G HN 0.522 nan 8.290 nan 0.000 0.528 164 N N 0.385 118.889 118.700 -0.327 0.000 2.439 164 N HA 0.584 5.325 4.740 0.002 0.000 0.243 164 N C 1.735 177.070 175.510 -0.292 0.000 1.088 164 N CA 0.554 53.227 53.050 -0.629 0.000 0.940 164 N CB 0.425 38.614 38.487 -0.496 0.000 1.180 164 N HN 0.418 nan 8.380 nan 0.000 0.505 165 A N 3.246 125.905 122.820 -0.269 0.000 1.915 165 A HA -0.319 4.003 4.320 0.002 0.000 0.220 165 A C 2.020 179.539 177.584 -0.107 0.000 1.198 165 A CA 1.873 53.808 52.037 -0.170 0.000 0.647 165 A CB -0.706 18.209 19.000 -0.142 0.000 0.825 165 A HN 0.863 nan 8.150 nan 0.000 0.456 166 Q N -2.093 117.649 119.800 -0.097 0.000 2.049 166 Q HA -0.084 4.257 4.340 0.002 0.000 0.198 166 Q C 1.962 177.943 176.000 -0.031 0.000 0.971 166 Q CA 1.557 57.325 55.803 -0.059 0.000 0.833 166 Q CB -0.124 28.586 28.738 -0.047 0.000 0.896 166 Q HN 0.526 nan 8.270 nan 0.000 0.434 167 M N 0.403 119.977 119.600 -0.043 0.000 2.435 167 M HA -0.004 4.478 4.480 0.002 0.000 0.265 167 M C 1.110 177.460 176.300 0.083 0.000 1.104 167 M CA 0.791 56.099 55.300 0.014 0.000 1.140 167 M CB -0.347 32.250 32.600 -0.006 0.000 1.372 167 M HN 0.175 nan 8.290 nan 0.000 0.456 168 D N 0.857 121.274 120.400 0.028 0.000 2.084 168 D HA -0.104 4.537 4.640 0.002 0.000 0.194 168 D C -0.737 175.607 176.300 0.074 0.000 0.990 168 D CA 1.465 55.495 54.000 0.050 0.000 0.826 168 D CB -1.632 39.173 40.800 0.008 0.000 0.971 168 D HN 0.201 nan 8.370 nan 0.000 0.453 169 P HA -0.088 nan 4.420 nan 0.000 0.218 169 P C 1.202 178.566 177.300 0.106 0.000 1.146 169 P CA 0.985 64.123 63.100 0.063 0.000 0.813 169 P CB -0.185 31.539 31.700 0.040 0.000 0.778 170 I N -5.849 114.822 120.570 0.168 0.000 3.889 170 I HA 0.482 4.654 4.170 0.002 0.000 0.332 170 I C 0.727 177.037 176.117 0.321 0.000 1.493 170 I CA -0.841 60.615 61.300 0.259 0.000 1.158 170 I CB -0.309 37.901 38.000 0.351 0.000 1.117 170 I HN -0.248 nan 8.210 nan 0.000 0.411 171 A N 0.845 123.794 122.820 0.216 0.000 2.281 171 A HA 0.186 4.507 4.320 0.002 0.000 0.271 171 A C 0.377 178.003 177.584 0.071 0.000 1.196 171 A CA -0.224 51.917 52.037 0.173 0.000 0.807 171 A CB 0.052 19.129 19.000 0.127 0.000 1.138 171 A HN 0.600 nan 8.150 nan 0.000 0.506 172 C N 0.287 119.607 119.300 0.033 0.000 2.667 172 C HA 0.191 4.652 4.460 0.002 0.000 0.392 172 C C 1.711 176.678 174.990 -0.038 0.000 1.332 172 C CA 0.318 59.295 59.018 -0.068 0.000 1.594 172 C CB -2.045 25.654 27.740 -0.067 0.000 2.345 172 C HN 1.030 nan 8.230 nan 0.000 0.594 173 E N 3.530 123.731 120.200 0.002 0.000 2.118 173 E HA -0.218 4.133 4.350 0.002 0.000 0.195 173 E C 1.311 177.952 176.600 0.068 0.000 0.992 173 E CA 1.898 58.352 56.400 0.090 0.000 0.804 173 E CB -0.018 29.805 29.700 0.205 0.000 0.741 173 E HN 0.970 nan 8.360 nan 0.000 0.458 174 N N -1.352 117.272 118.700 -0.126 0.000 2.458 174 N HA 0.150 4.892 4.740 0.002 0.000 0.274 174 N C 1.218 176.378 175.510 -0.584 0.000 1.242 174 N CA 0.138 52.958 53.050 -0.383 0.000 0.904 174 N CB 0.936 38.944 38.487 -0.800 0.000 1.206 174 N HN 0.089 nan 8.380 nan 0.000 0.510 175 G N 1.402 110.040 108.800 -0.271 0.000 2.501 175 G HA2 -0.340 3.622 3.960 0.002 0.000 0.220 175 G HA3 -0.340 3.622 3.960 0.002 0.000 0.220 175 G C 1.377 176.124 174.900 -0.255 0.000 1.114 175 G CA 0.985 45.941 45.100 -0.241 0.000 0.757 175 G HN 0.745 nan 8.290 nan 0.000 0.559 176 H N 0.493 119.466 119.070 -0.161 0.000 2.422 176 H HA -0.007 4.551 4.556 0.003 0.000 0.298 176 H C 2.255 177.488 175.328 -0.158 0.000 1.098 176 H CA 1.080 57.036 56.048 -0.154 0.000 1.315 176 H CB -0.388 29.310 29.762 -0.108 0.000 1.382 176 H HN 0.331 nan 8.280 nan 0.000 0.523 177 R N 0.072 120.218 120.500 -0.590 0.000 2.120 177 R HA -0.067 4.275 4.340 0.002 0.000 0.234 177 R C 2.413 178.578 176.300 -0.225 0.000 1.123 177 R CA 1.142 57.017 56.100 -0.375 0.000 0.975 177 R CB -0.149 29.859 30.300 -0.487 0.000 0.866 177 R HN 0.261 nan 8.270 nan 0.000 0.446 178 L N 0.419 121.497 121.223 -0.241 0.000 2.102 178 L HA -0.042 4.299 4.340 0.002 0.000 0.202 178 L C 1.907 178.672 176.870 -0.176 0.000 1.076 178 L CA 1.252 55.986 54.840 -0.178 0.000 0.761 178 L CB -0.429 41.521 42.059 -0.181 0.000 0.921 178 L HN -0.013 nan 8.230 nan 0.000 0.444 179 L N 0.264 121.339 121.223 -0.248 0.000 2.051 179 L HA -0.243 4.099 4.340 0.002 0.000 0.214 179 L C 2.675 179.431 176.870 -0.191 0.000 1.076 179 L CA 2.160 56.772 54.840 -0.380 0.000 0.758 179 L CB -1.633 40.114 42.059 -0.521 0.000 0.890 179 L HN 0.384 nan 8.230 nan 0.000 0.433 180 A N -1.636 121.126 122.820 -0.097 0.000 1.969 180 A HA -0.154 4.168 4.320 0.002 0.000 0.218 180 A C 2.192 179.774 177.584 -0.002 0.000 1.169 180 A CA 1.283 53.307 52.037 -0.022 0.000 0.635 180 A CB -0.591 18.404 19.000 -0.008 0.000 0.810 180 A HN 0.316 nan 8.150 nan 0.000 0.445 181 L N -0.173 121.051 121.223 0.002 0.000 2.083 181 L HA -0.131 4.210 4.340 0.002 0.000 0.209 181 L C 2.760 179.710 176.870 0.132 0.000 1.083 181 L CA 1.964 56.863 54.840 0.099 0.000 0.752 181 L CB -0.676 41.421 42.059 0.063 0.000 0.899 181 L HN 0.414 nan 8.230 nan 0.000 0.433 182 V N -2.505 117.436 119.914 0.045 0.000 2.453 182 V HA -0.209 3.913 4.120 0.002 0.000 0.247 182 V C 2.142 178.294 176.094 0.096 0.000 1.048 182 V CA 1.511 63.852 62.300 0.069 0.000 1.049 182 V CB -0.484 31.365 31.823 0.044 0.000 0.672 182 V HN 0.515 nan 8.190 nan 0.000 0.457 183 E N -0.118 120.143 120.200 0.101 0.000 2.077 183 E HA -0.195 4.156 4.350 0.002 0.000 0.193 183 E C 2.454 179.029 176.600 -0.041 0.000 0.989 183 E CA 1.317 57.755 56.400 0.064 0.000 0.800 183 E CB -0.225 29.524 29.700 0.081 0.000 0.746 183 E HN 0.411 nan 8.360 nan 0.000 0.452 184 R N -0.039 120.404 120.500 -0.095 0.000 2.090 184 R HA 0.001 4.343 4.340 0.002 0.000 0.228 184 R C -0.052 175.927 176.300 -0.536 0.000 1.110 184 R CA 0.820 56.714 56.100 -0.344 0.000 0.973 184 R CB 0.078 30.126 30.300 -0.421 0.000 0.869 184 R HN 0.053 nan 8.270 nan 0.000 0.440 185 F N 0.439 120.363 119.950 -0.044 0.000 2.434 185 F HA 0.326 4.855 4.527 0.003 0.000 0.355 185 F C -1.545 174.229 175.800 -0.043 0.000 1.115 185 F CA -2.308 55.665 58.000 -0.045 0.000 1.010 185 F CB 2.074 41.041 39.000 -0.056 0.000 1.234 185 F HN -0.098 nan 8.300 nan 0.000 0.439 186 P HA -0.133 nan 4.420 nan 0.000 0.221 186 P C 1.416 178.745 177.300 0.048 0.000 1.150 186 P CA 1.166 64.296 63.100 0.050 0.000 0.800 186 P CB 0.130 31.844 31.700 0.024 0.000 0.787 187 S N -0.865 114.883 115.700 0.081 0.000 2.453 187 S HA -0.057 4.414 4.470 0.002 0.000 0.231 187 S C 0.915 175.497 174.600 -0.030 0.000 1.005 187 S CA 0.109 58.327 58.200 0.031 0.000 0.949 187 S CB -1.172 62.054 63.200 0.043 0.000 0.774 187 S HN 0.043 nan 8.310 nan 0.000 0.510 188 L N 3.686 124.896 121.223 -0.021 0.000 2.407 188 L HA 0.371 4.712 4.340 0.002 0.000 0.282 188 L C 0.805 177.596 176.870 -0.132 0.000 1.110 188 L CA 0.710 55.487 54.840 -0.105 0.000 0.863 188 L CB 0.356 42.369 42.059 -0.076 0.000 1.207 188 L HN 0.357 nan 8.230 nan 0.000 0.454 189 T N 0.983 115.408 114.554 -0.215 0.000 3.016 189 T HA 0.415 4.767 4.350 0.002 0.000 0.271 189 T C 0.660 175.139 174.700 -0.368 0.000 0.968 189 T CA -0.457 61.510 62.100 -0.222 0.000 0.891 189 T CB 0.193 68.970 68.868 -0.152 0.000 1.149 189 T HN 0.407 nan 8.240 nan 0.000 0.524 190 R N 0.653 120.815 120.500 -0.564 0.000 2.686 190 R HA 0.726 5.067 4.340 0.002 0.000 0.283 190 R C -1.419 174.375 176.300 -0.842 0.000 0.978 190 R CA -0.794 54.790 56.100 -0.860 0.000 0.897 190 R CB 2.067 31.590 30.300 -1.296 0.000 1.192 190 R HN 0.313 nan 8.270 nan 0.000 0.457 191 I N 2.747 122.781 120.570 -0.894 0.000 2.512 191 I HA 0.395 4.566 4.170 0.002 0.000 0.287 191 I C -0.930 174.747 176.117 -0.733 0.000 1.069 191 I CA -0.498 60.392 61.300 -0.683 0.000 1.056 191 I CB 1.548 39.321 38.000 -0.378 0.000 1.229 191 I HN 0.351 nan 8.210 nan 0.000 0.429 192 F N 4.458 124.253 119.950 -0.259 0.000 2.508 192 F HA 0.666 5.194 4.527 0.003 0.000 0.325 192 F C 0.046 175.944 175.800 0.163 0.000 1.090 192 F CA -0.556 57.456 58.000 0.020 0.000 0.945 192 F CB 1.789 40.903 39.000 0.189 0.000 1.156 192 F HN 0.348 nan 8.300 nan 0.000 0.463 193 C N 0.891 120.432 119.300 0.401 0.000 2.994 193 C HA 0.837 5.298 4.460 0.002 0.000 0.304 193 C C 0.792 175.903 174.990 0.201 0.000 1.273 193 C CA -0.743 58.425 59.018 0.250 0.000 1.537 193 C CB 1.256 29.072 27.740 0.126 0.000 2.001 193 C HN 1.038 nan 8.230 nan 0.000 0.471 194 G N -0.692 108.158 108.800 0.083 0.000 3.227 194 G HA2 0.465 4.426 3.960 0.002 0.000 0.171 194 G HA3 0.465 4.426 3.960 0.002 0.000 0.171 194 G C 0.438 175.257 174.900 -0.134 0.000 1.463 194 G CA 1.178 46.270 45.100 -0.014 0.000 1.016 194 G HN 1.136 nan 8.290 nan 0.000 0.594 195 H N -1.296 117.525 119.070 -0.414 0.000 4.923 195 H HA -0.222 4.335 4.556 0.002 0.000 0.073 195 H C 1.751 177.157 175.328 0.129 0.000 0.574 195 H CA 2.411 58.292 56.048 -0.279 0.000 1.046 195 H CB -1.220 28.183 29.762 -0.597 0.000 0.465 195 H HN 0.383 nan 8.280 nan 0.000 0.757 196 N N 0.840 119.585 118.700 0.075 0.000 2.463 196 N HA 0.009 4.751 4.740 0.002 0.000 0.181 196 N C -0.407 175.196 175.510 0.156 0.000 1.078 196 N CA 0.975 54.071 53.050 0.076 0.000 0.902 196 N CB -0.043 38.508 38.487 0.106 0.000 0.970 196 N HN 0.623 nan 8.380 nan 0.000 0.451 197 H N -0.882 118.150 119.070 -0.064 0.000 2.527 197 H HA -0.170 4.387 4.556 0.001 0.000 0.321 197 H C -0.511 174.794 175.328 -0.037 0.000 1.092 197 H CA 0.805 56.799 56.048 -0.091 0.000 1.118 197 H CB -1.379 28.268 29.762 -0.192 0.000 1.536 197 H HN 0.136 nan 8.280 nan 0.000 0.407 198 S N 0.185 115.928 115.700 0.072 0.000 2.565 198 S HA 0.336 4.807 4.470 0.002 0.000 0.274 198 S C -1.173 173.465 174.600 0.064 0.000 1.144 198 S CA -0.991 57.256 58.200 0.079 0.000 0.849 198 S CB 1.653 64.931 63.200 0.130 0.000 1.103 198 S HN 0.263 nan 8.310 nan 0.000 0.455 199 L N 4.168 125.424 121.223 0.055 0.000 2.328 199 L HA 0.586 4.928 4.340 0.002 0.000 0.280 199 L C 0.135 177.051 176.870 0.077 0.000 1.111 199 L CA 0.532 55.408 54.840 0.061 0.000 0.909 199 L CB 0.376 42.458 42.059 0.040 0.000 1.277 199 L HN 0.731 nan 8.230 nan 0.000 0.433 200 T N 5.434 120.051 114.554 0.106 0.000 2.824 200 T HA 0.724 5.076 4.350 0.002 0.000 0.282 200 T C -0.442 174.326 174.700 0.112 0.000 0.993 200 T CA -0.766 61.400 62.100 0.109 0.000 0.967 200 T CB 0.861 69.834 68.868 0.176 0.000 0.960 200 T HN 0.574 nan 8.240 nan 0.000 0.441 201 M N 2.605 122.258 119.600 0.088 0.000 2.550 201 M HA 0.816 5.298 4.480 0.002 0.000 0.292 201 M C -0.897 175.441 176.300 0.064 0.000 1.221 201 M CA -0.712 54.640 55.300 0.087 0.000 0.873 201 M CB 2.285 34.944 32.600 0.099 0.000 1.727 201 M HN 0.615 nan 8.290 nan 0.000 0.459 202 T N 0.151 114.737 114.554 0.052 0.000 2.739 202 T HA 0.352 4.704 4.350 0.002 0.000 0.303 202 T C -2.290 172.429 174.700 0.032 0.000 1.389 202 T CA -0.522 61.607 62.100 0.047 0.000 1.001 202 T CB 2.275 71.183 68.868 0.067 0.000 1.436 202 T HN 0.871 nan 8.240 nan 0.000 0.500 203 Q N 1.925 121.750 119.800 0.041 0.000 2.337 203 Q HA 0.409 4.750 4.340 0.002 0.000 0.270 203 Q C -2.215 173.833 176.000 0.080 0.000 1.043 203 Q CA -0.634 55.189 55.803 0.032 0.000 0.794 203 Q CB 1.852 30.591 28.738 0.002 0.000 1.281 203 Q HN 0.821 nan 8.270 nan 0.000 0.446 204 Y N 6.214 126.484 120.300 -0.051 0.000 2.363 204 Y HA 0.335 4.887 4.550 0.003 0.000 0.325 204 Y C 0.294 176.164 175.900 -0.049 0.000 0.984 204 Y CA -0.162 57.911 58.100 -0.044 0.000 1.248 204 Y CB 0.546 38.978 38.460 -0.046 0.000 1.116 204 Y HN 0.894 nan 8.280 nan 0.000 0.470 205 R N 1.552 121.900 120.500 -0.253 0.000 3.812 205 R HA -0.362 3.980 4.340 0.002 0.000 0.448 205 R C 0.880 177.146 176.300 -0.056 0.000 0.241 205 R CA 1.975 57.986 56.100 -0.149 0.000 1.418 205 R CB -1.341 28.893 30.300 -0.110 0.000 0.951 205 R HN 0.772 nan 8.270 nan 0.000 0.584 206 Q N 1.651 121.436 119.800 -0.025 0.000 2.444 206 Q HA 0.490 4.832 4.340 0.002 0.000 0.206 206 Q C 0.406 176.379 176.000 -0.045 0.000 0.948 206 Q CA 1.107 56.892 55.803 -0.029 0.000 0.946 206 Q CB 0.432 29.157 28.738 -0.023 0.000 1.027 206 Q HN 0.571 nan 8.270 nan 0.000 0.513 207 A N 1.488 124.289 122.820 -0.030 0.000 2.271 207 A HA 0.492 4.813 4.320 0.002 0.000 0.317 207 A C -0.821 176.706 177.584 -0.095 0.000 1.245 207 A CA -0.769 51.215 52.037 -0.088 0.000 0.857 207 A CB 0.576 19.529 19.000 -0.078 0.000 1.175 207 A HN 0.253 nan 8.150 nan 0.000 0.512 208 L N 4.689 125.811 121.223 -0.168 0.000 2.361 208 L HA 0.513 4.854 4.340 0.002 0.000 0.278 208 L C -0.671 176.025 176.870 -0.291 0.000 1.113 208 L CA -0.038 54.702 54.840 -0.166 0.000 0.849 208 L CB -0.417 41.556 42.059 -0.142 0.000 1.155 208 L HN 0.554 nan 8.230 nan 0.000 0.452 209 I N 4.602 125.067 120.570 -0.175 0.000 2.418 209 I HA 0.397 4.569 4.170 0.002 0.000 0.287 209 I C -0.101 175.980 176.117 -0.059 0.000 1.008 209 I CA -0.264 60.923 61.300 -0.188 0.000 1.104 209 I CB 1.798 39.734 38.000 -0.106 0.000 1.264 209 I HN 0.667 nan 8.210 nan 0.000 0.438 210 S N 3.643 119.338 115.700 -0.008 0.000 2.540 210 S HA 0.633 5.105 4.470 0.002 0.000 0.275 210 S C -0.386 174.357 174.600 0.239 0.000 1.123 210 S CA -0.532 57.771 58.200 0.171 0.000 0.907 210 S CB 1.686 65.073 63.200 0.311 0.000 1.081 210 S HN 0.711 nan 8.310 nan 0.000 0.476 211 T N 1.919 116.582 114.554 0.182 0.000 2.918 211 T HA 0.732 5.084 4.350 0.002 0.000 0.283 211 T C -0.441 174.336 174.700 0.127 0.000 1.001 211 T CA -0.626 61.569 62.100 0.158 0.000 1.041 211 T CB 0.612 69.552 68.868 0.120 0.000 1.028 211 T HN 0.335 nan 8.240 nan 0.000 0.511 212 L N 2.824 124.081 121.223 0.057 0.000 2.331 212 L HA 0.533 4.874 4.340 0.002 0.000 0.275 212 L C -2.053 174.777 176.870 -0.067 0.000 1.022 212 L CA -2.274 52.539 54.840 -0.045 0.000 0.812 212 L CB 1.495 43.436 42.059 -0.198 0.000 1.257 212 L HN 0.549 nan 8.230 nan 0.000 0.435 213 P HA 0.094 nan 4.420 nan 0.000 0.270 213 P C -0.197 177.003 177.300 -0.167 0.000 1.223 213 P CA -0.285 62.766 63.100 -0.082 0.000 0.785 213 P CB 0.436 32.105 31.700 -0.052 0.000 0.923 214 G N -0.091 108.574 108.800 -0.226 0.000 2.562 214 G HA2 0.305 4.267 3.960 0.002 0.000 0.275 214 G HA3 0.305 4.267 3.960 0.002 0.000 0.275 214 G C 1.166 175.972 174.900 -0.157 0.000 1.196 214 G CA -0.070 44.847 45.100 -0.305 0.000 0.908 214 G HN 0.537 nan 8.290 nan 0.000 0.524 215 T N -2.419 112.054 114.554 -0.135 0.000 3.023 215 T HA 0.000 4.352 4.350 0.002 0.000 0.266 215 T C 1.515 176.180 174.700 -0.060 0.000 1.093 215 T CA 1.410 63.456 62.100 -0.089 0.000 1.129 215 T CB -0.045 68.765 68.868 -0.096 0.000 0.899 215 T HN 0.173 nan 8.240 nan 0.000 0.491 216 V N 1.155 121.048 119.914 -0.035 0.000 4.822 216 V HA 0.277 4.398 4.120 0.002 0.000 0.163 216 V C 0.966 177.121 176.094 0.102 0.000 0.972 216 V CA -0.301 62.020 62.300 0.034 0.000 1.430 216 V CB -0.607 31.238 31.823 0.036 0.000 2.168 216 V HN 0.645 nan 8.190 nan 0.000 0.434 217 H N 1.781 120.844 119.070 -0.013 0.000 2.547 217 H HA 0.607 5.166 4.556 0.004 0.000 0.362 217 H C -1.095 174.330 175.328 0.162 0.000 1.181 217 H CA -0.423 55.666 56.048 0.067 0.000 1.376 217 H CB 0.762 30.545 29.762 0.036 0.000 1.488 217 H HN 0.383 nan 8.280 nan 0.000 0.583 218 Q N 0.867 120.729 119.800 0.103 0.000 2.433 218 Q HA 0.484 4.826 4.340 0.002 0.000 0.279 218 Q C -0.668 175.392 176.000 0.100 0.000 1.105 218 Q CA -1.193 54.653 55.803 0.073 0.000 0.815 218 Q CB 3.104 31.890 28.738 0.080 0.000 1.403 218 Q HN 0.564 nan 8.270 nan 0.000 0.435 219 V N 0.919 120.886 119.914 0.088 0.000 2.531 219 V HA 0.626 4.748 4.120 0.002 0.000 0.301 219 V C -2.544 173.622 176.094 0.120 0.000 1.034 219 V CA -2.079 60.281 62.300 0.101 0.000 0.865 219 V CB 2.014 33.857 31.823 0.033 0.000 0.995 219 V HN 0.594 nan 8.190 nan 0.000 0.424 220 P HA 0.164 nan 4.420 nan 0.000 0.274 220 P C -1.383 176.034 177.300 0.195 0.000 1.246 220 P CA -0.107 63.078 63.100 0.141 0.000 0.795 220 P CB 0.533 32.288 31.700 0.091 0.000 1.006 221 Y N 0.978 121.323 120.300 0.074 0.000 2.425 221 Y HA 0.365 4.916 4.550 0.002 0.000 0.347 221 Y C -0.598 175.362 175.900 0.099 0.000 0.976 221 Y CA -0.471 57.681 58.100 0.087 0.000 1.190 221 Y CB 0.279 38.785 38.460 0.077 0.000 1.136 221 Y HN 0.310 nan 8.280 nan 0.000 0.517 222 C N 5.888 125.269 119.300 0.135 0.000 2.411 222 C HA 0.205 4.667 4.460 0.002 0.000 0.330 222 C C 1.348 176.373 174.990 0.058 0.000 1.224 222 C CA -0.454 58.668 59.018 0.173 0.000 1.770 222 C CB 1.127 28.961 27.740 0.156 0.000 2.297 222 C HN 0.981 nan 8.230 nan 0.000 0.507 223 H N 1.489 120.617 119.070 0.096 0.000 2.451 223 H HA 0.046 4.603 4.556 0.002 0.000 0.294 223 H C 1.090 176.434 175.328 0.027 0.000 1.028 223 H CA 1.330 57.416 56.048 0.065 0.000 1.349 223 H CB 0.652 30.524 29.762 0.183 0.000 1.444 223 H HN 0.816 nan 8.280 nan 0.000 0.538 224 E N 0.939 121.146 120.200 0.012 0.000 2.876 224 E HA 0.077 4.428 4.350 0.002 0.000 0.208 224 E C -1.027 175.573 176.600 -0.000 0.000 0.981 224 E CA -0.285 56.086 56.400 -0.049 0.000 1.174 224 E CB -0.290 29.405 29.700 -0.009 0.000 1.047 224 E HN 0.166 nan 8.360 nan 0.000 0.477 225 D N 1.073 121.487 120.400 0.024 0.000 2.440 225 D HA 0.192 4.834 4.640 0.002 0.000 0.239 225 D C 0.671 176.961 176.300 -0.016 0.000 1.084 225 D CA -0.303 53.718 54.000 0.034 0.000 0.843 225 D CB 1.696 42.572 40.800 0.127 0.000 1.097 225 D HN -0.015 nan 8.370 nan 0.000 0.531 226 T N -0.123 114.395 114.554 -0.060 0.000 3.081 226 T HA 0.054 4.406 4.350 0.002 0.000 0.250 226 T C 0.535 175.142 174.700 -0.156 0.000 1.100 226 T CA -0.436 61.610 62.100 -0.090 0.000 1.038 226 T CB -0.060 68.765 68.868 -0.072 0.000 0.962 226 T HN 0.220 nan 8.240 nan 0.000 0.516 227 D N 4.298 124.549 120.400 -0.249 0.000 2.662 227 D HA 0.034 4.676 4.640 0.002 0.000 0.233 227 D C -2.304 173.658 176.300 -0.563 0.000 1.129 227 D CA -0.951 52.755 54.000 -0.490 0.000 0.851 227 D CB 0.980 41.259 40.800 -0.868 0.000 1.152 227 D HN 0.224 nan 8.370 nan 0.000 0.507 228 P HA 0.058 nan 4.420 nan 0.000 0.237 228 P C -0.637 176.584 177.300 -0.132 0.000 1.788 228 P CA -0.291 62.698 63.100 -0.184 0.000 1.061 228 P CB -0.560 31.090 31.700 -0.083 0.000 1.967 229 Y N 2.272 122.575 120.300 0.005 0.000 2.457 229 Y HA 0.232 4.783 4.550 0.002 0.000 0.341 229 Y C 1.091 177.034 175.900 0.073 0.000 1.240 229 Y CA 0.190 58.274 58.100 -0.027 0.000 1.437 229 Y CB 0.073 38.513 38.460 -0.032 0.000 1.328 229 Y HN 0.331 nan 8.280 nan 0.000 0.588 230 Y N -0.744 119.672 120.300 0.193 0.000 2.597 230 Y HA 0.716 5.268 4.550 0.003 0.000 0.340 230 Y C -1.602 174.389 175.900 0.153 0.000 1.097 230 Y CA -1.826 56.361 58.100 0.145 0.000 1.037 230 Y CB 1.649 40.212 38.460 0.171 0.000 1.305 230 Y HN 0.539 nan 8.280 nan 0.000 0.463 231 D N 0.597 121.153 120.400 0.260 0.000 2.610 231 D HA 0.373 5.014 4.640 0.002 0.000 0.271 231 D C -1.228 175.219 176.300 0.245 0.000 1.174 231 D CA -0.788 53.309 54.000 0.163 0.000 0.949 231 D CB 1.555 42.387 40.800 0.053 0.000 1.430 231 D HN 0.698 nan 8.370 nan 0.000 0.467 232 L N 1.097 122.432 121.223 0.185 0.000 3.073 232 L HA 0.271 4.613 4.340 0.002 0.000 0.242 232 L C 0.386 177.320 176.870 0.106 0.000 1.317 232 L CA -0.452 54.488 54.840 0.167 0.000 1.081 232 L CB -0.416 41.746 42.059 0.171 0.000 1.456 232 L HN 0.517 nan 8.230 nan 0.000 0.525 233 S N -0.734 115.018 115.700 0.088 0.000 2.596 233 S HA 0.297 4.769 4.470 0.002 0.000 0.260 233 S C -2.339 172.290 174.600 0.049 0.000 1.336 233 S CA -1.090 57.144 58.200 0.057 0.000 0.993 233 S CB -0.003 63.224 63.200 0.044 0.000 0.923 233 S HN 0.035 nan 8.310 nan 0.000 0.567 234 P HA 0.294 nan 4.420 nan 0.000 0.264 234 P C -0.770 176.535 177.300 0.009 0.000 1.193 234 P CA 0.089 63.201 63.100 0.021 0.000 0.763 234 P CB 0.170 31.876 31.700 0.011 0.000 0.810 235 A N 3.093 125.913 122.820 -0.001 0.000 2.304 235 A HA 0.688 5.009 4.320 0.002 0.000 0.301 235 A C 0.215 177.786 177.584 -0.021 0.000 1.132 235 A CA 0.007 52.034 52.037 -0.017 0.000 0.819 235 A CB 0.345 19.330 19.000 -0.024 0.000 1.094 235 A HN 0.585 nan 8.150 nan 0.000 0.492 236 S N -0.620 115.062 115.700 -0.031 0.000 2.776 236 S HA 0.777 5.249 4.470 0.002 0.000 0.292 236 S C -0.255 174.317 174.600 -0.047 0.000 1.187 236 S CA -0.130 58.059 58.200 -0.019 0.000 0.834 236 S CB 0.698 63.885 63.200 -0.022 0.000 1.199 236 S HN 2.001 nan 8.310 nan 0.000 0.514 237 C N -0.443 118.829 119.300 -0.047 0.000 3.259 237 C HA 0.901 5.363 4.460 0.002 0.000 0.328 237 C C -1.436 173.440 174.990 -0.190 0.000 1.425 237 C CA -0.896 58.042 59.018 -0.133 0.000 1.465 237 C CB -0.008 27.651 27.740 -0.135 0.000 1.890 237 C HN 0.773 nan 8.230 nan 0.000 0.450 238 L N 2.023 123.057 121.223 -0.314 0.000 2.307 238 L HA 0.645 4.986 4.340 0.002 0.000 0.284 238 L C -0.001 176.482 176.870 -0.645 0.000 1.023 238 L CA -0.443 54.115 54.840 -0.470 0.000 0.810 238 L CB 1.509 43.238 42.059 -0.551 0.000 1.231 238 L HN 0.674 nan 8.230 nan 0.000 0.423 239 M N 3.545 122.646 119.600 -0.832 0.000 2.209 239 M HA 0.327 4.808 4.480 0.002 0.000 0.355 239 M C -0.742 175.009 176.300 -0.915 0.000 1.171 239 M CA -0.308 54.436 55.300 -0.927 0.000 1.069 239 M CB 0.807 32.627 32.600 -1.300 0.000 1.622 239 M HN 0.499 nan 8.290 nan 0.000 0.459 240 H N 1.502 120.333 119.070 -0.398 0.000 2.511 240 H HA 0.547 5.104 4.556 0.002 0.000 0.328 240 H C -0.525 174.475 175.328 -0.546 0.000 1.044 240 H CA -0.578 55.190 56.048 -0.465 0.000 1.212 240 H CB 1.738 31.257 29.762 -0.405 0.000 1.428 240 H HN 0.482 nan 8.280 nan 0.000 0.483 241 R N 2.604 122.891 120.500 -0.355 0.000 2.534 241 R HA 0.216 4.557 4.340 0.002 0.000 0.301 241 R C -0.957 175.150 176.300 -0.322 0.000 0.961 241 R CA -1.109 54.832 56.100 -0.266 0.000 0.871 241 R CB 1.314 31.602 30.300 -0.020 0.000 1.170 241 R HN 0.532 nan 8.270 nan 0.000 0.446 242 Q N 2.767 122.393 119.800 -0.291 0.000 2.281 242 Q HA 0.181 4.523 4.340 0.002 0.000 0.267 242 Q C -1.231 174.744 176.000 -0.042 0.000 1.053 242 Q CA 0.125 55.847 55.803 -0.135 0.000 0.905 242 Q CB 1.126 29.820 28.738 -0.072 0.000 1.195 242 Q HN 0.383 nan 8.270 nan 0.000 0.398 243 V N 5.580 125.497 119.914 0.005 0.000 2.276 243 V HA 0.532 4.654 4.120 0.002 0.000 0.268 243 V C 1.058 177.177 176.094 0.042 0.000 1.032 243 V CA 0.096 62.410 62.300 0.022 0.000 0.810 243 V CB -0.068 31.771 31.823 0.026 0.000 1.060 243 V HN 1.037 nan 8.190 nan 0.000 0.446 244 G N 4.329 113.153 108.800 0.040 0.000 2.686 244 G HA2 -0.400 3.561 3.960 0.002 0.000 0.329 244 G HA3 -0.400 3.561 3.960 0.002 0.000 0.329 244 G C 0.801 175.740 174.900 0.065 0.000 1.187 244 G CA 1.103 46.232 45.100 0.048 0.000 0.965 244 G HN 0.667 nan 8.290 nan 0.000 0.549 245 E N 0.724 120.965 120.200 0.069 0.000 2.474 245 E HA 0.266 4.618 4.350 0.002 0.000 0.195 245 E C 0.613 177.279 176.600 0.110 0.000 1.039 245 E CA 0.271 56.721 56.400 0.082 0.000 0.881 245 E CB 0.168 29.907 29.700 0.065 0.000 0.970 245 E HN 0.368 nan 8.360 nan 0.000 0.486 246 Q N -0.018 119.852 119.800 0.117 0.000 2.293 246 Q HA 0.161 4.503 4.340 0.002 0.000 0.261 246 Q C -1.085 175.045 176.000 0.217 0.000 0.960 246 Q CA -0.504 55.392 55.803 0.156 0.000 0.882 246 Q CB 0.942 29.753 28.738 0.122 0.000 1.275 246 Q HN 0.277 nan 8.270 nan 0.000 0.445 247 W N 5.455 126.805 121.300 0.083 0.000 2.387 247 W HA 0.413 5.074 4.660 0.002 0.000 0.310 247 W C -0.907 175.704 176.519 0.153 0.000 1.181 247 W CA -0.653 56.761 57.345 0.115 0.000 1.333 247 W CB 0.489 30.015 29.460 0.109 0.000 1.286 247 W HN 0.341 nan 8.180 nan 0.000 0.455 248 V N 4.019 124.029 119.914 0.159 0.000 2.513 248 V HA 0.715 4.836 4.120 0.002 0.000 0.299 248 V C -0.491 175.738 176.094 0.225 0.000 1.035 248 V CA -0.567 61.879 62.300 0.243 0.000 0.889 248 V CB 1.650 33.577 31.823 0.174 0.000 0.988 248 V HN 0.406 nan 8.190 nan 0.000 0.440 249 S N 5.105 121.013 115.700 0.347 0.000 2.473 249 S HA 0.810 5.282 4.470 0.002 0.000 0.307 249 S C -1.050 173.660 174.600 0.184 0.000 1.094 249 S CA -0.471 57.855 58.200 0.210 0.000 1.070 249 S CB 1.190 64.616 63.200 0.377 0.000 1.019 249 S HN 1.061 nan 8.310 nan 0.000 0.480 250 Y N 0.283 120.554 120.300 -0.048 0.000 2.512 250 Y HA 0.672 5.224 4.550 0.003 0.000 0.348 250 Y C -0.385 175.488 175.900 -0.046 0.000 0.990 250 Y CA -1.392 56.692 58.100 -0.026 0.000 1.033 250 Y CB 0.890 39.342 38.460 -0.014 0.000 1.259 250 Y HN 0.535 nan 8.280 nan 0.000 0.461 251 Q N 3.073 122.935 119.800 0.104 0.000 2.304 251 Q HA 0.153 4.494 4.340 0.002 0.000 0.260 251 Q C -1.305 174.759 176.000 0.107 0.000 0.965 251 Q CA -0.367 55.453 55.803 0.028 0.000 0.898 251 Q CB 0.550 29.302 28.738 0.022 0.000 1.196 251 Q HN 0.872 nan 8.270 nan 0.000 0.402 252 H N 3.138 122.176 119.070 -0.053 0.000 2.708 252 H HA 0.213 4.770 4.556 0.002 0.000 0.320 252 H C -1.230 174.093 175.328 -0.008 0.000 0.991 252 H CA -0.373 55.675 56.048 0.000 0.000 1.243 252 H CB 1.520 31.254 29.762 -0.047 0.000 1.446 252 H HN 0.747 nan 8.280 nan 0.000 0.502 253 S N 4.221 119.813 115.700 -0.180 0.000 2.537 253 S HA 0.051 4.523 4.470 0.002 0.000 0.286 253 S C 1.169 175.780 174.600 0.017 0.000 1.299 253 S CA -0.364 57.796 58.200 -0.067 0.000 1.067 253 S CB 0.178 63.328 63.200 -0.083 0.000 0.864 253 S HN 0.717 nan 8.310 nan 0.000 0.494 254 L N 3.853 125.093 121.223 0.028 0.000 2.667 254 L HA 0.361 4.703 4.340 0.002 0.000 0.232 254 L C 1.121 177.904 176.870 -0.145 0.000 1.138 254 L CA -0.244 54.592 54.840 -0.008 0.000 0.921 254 L CB -0.347 41.707 42.059 -0.008 0.000 1.180 254 L HN 0.706 nan 8.230 nan 0.000 0.487 255 A N -0.814 121.969 122.820 -0.063 0.000 2.304 255 A HA 0.364 4.685 4.320 0.002 0.000 0.271 255 A C -0.447 177.045 177.584 -0.153 0.000 1.091 255 A CA -0.301 51.681 52.037 -0.093 0.000 0.812 255 A CB 0.134 19.174 19.000 0.068 0.000 1.056 255 A HN 0.189 nan 8.150 nan 0.000 0.489 256 H N 0.688 119.788 119.070 0.051 0.000 2.562 256 H HA 0.492 5.049 4.556 0.002 0.000 0.314 256 H C -0.944 174.374 175.328 -0.016 0.000 1.079 256 H CA 0.469 56.455 56.048 -0.103 0.000 1.349 256 H CB 0.564 30.276 29.762 -0.084 0.000 1.432 256 H HN 0.677 nan 8.280 nan 0.000 0.479 257 Y N -0.514 119.837 120.300 0.086 0.000 2.689 257 Y HA 0.669 5.221 4.550 0.003 0.000 0.333 257 Y C -0.745 175.160 175.900 0.009 0.000 1.190 257 Y CA -1.713 56.415 58.100 0.046 0.000 1.063 257 Y CB 0.415 38.892 38.460 0.027 0.000 1.294 257 Y HN 0.596 nan 8.280 nan 0.000 0.466 258 A N 1.126 124.121 122.820 0.291 0.000 2.388 258 A HA 0.715 5.037 4.320 0.002 0.000 0.257 258 A C 0.736 178.256 177.584 -0.106 0.000 1.095 258 A CA 0.482 52.590 52.037 0.117 0.000 0.791 258 A CB -0.750 18.446 19.000 0.327 0.000 1.029 258 A HN 2.274 nan 8.150 nan 0.000 0.489 259 G N 1.743 110.121 108.800 -0.704 0.000 2.549 259 G HA2 0.143 4.105 3.960 0.002 0.000 0.404 259 G HA3 0.143 4.105 3.960 0.002 0.000 0.404 259 G C -2.702 171.932 174.900 -0.444 0.000 1.292 259 G CA -0.315 44.112 45.100 -1.122 0.000 0.935 259 G HN 1.063 nan 8.290 nan 0.000 0.512 260 P HA 0.603 nan 4.420 nan 0.000 0.281 260 P C -0.351 176.742 177.300 -0.345 0.000 1.264 260 P CA -0.520 62.448 63.100 -0.220 0.000 0.824 260 P CB 0.818 32.521 31.700 0.005 0.000 1.092 261 W N -0.205 121.134 121.300 0.064 0.000 2.758 261 W HA 0.481 5.143 4.660 0.003 0.000 0.355 261 W C -0.359 176.195 176.519 0.058 0.000 1.223 261 W CA -0.769 56.607 57.345 0.051 0.000 1.182 261 W CB 0.984 30.471 29.460 0.045 0.000 1.464 261 W HN 0.087 nan 8.180 nan 0.000 0.630 262 L N 1.206 122.607 121.223 0.296 0.000 2.309 262 L HA 0.254 4.595 4.340 0.002 0.000 0.282 262 L C -0.315 176.673 176.870 0.198 0.000 1.036 262 L CA -1.106 53.857 54.840 0.205 0.000 0.806 262 L CB 0.663 42.803 42.059 0.135 0.000 1.220 262 L HN 0.249 nan 8.230 nan 0.000 0.429 263 Y N 3.118 123.467 120.300 0.080 0.000 2.442 263 Y HA 0.091 4.642 4.550 0.002 0.000 0.330 263 Y C -0.207 175.713 175.900 0.033 0.000 1.129 263 Y CA 0.074 58.202 58.100 0.046 0.000 1.365 263 Y CB 0.564 39.044 38.460 0.033 0.000 1.233 263 Y HN 0.517 nan 8.280 nan 0.000 0.529 264 D N 5.385 125.410 120.400 -0.624 0.000 2.593 264 D HA 0.098 4.739 4.640 0.002 0.000 0.251 264 D C 0.197 176.053 176.300 -0.740 0.000 1.140 264 D CA -0.304 53.395 54.000 -0.502 0.000 0.855 264 D CB 1.742 42.408 40.800 -0.223 0.000 1.267 264 D HN 0.906 nan 8.370 nan 0.000 0.532 265 E N 2.398 122.259 120.200 -0.565 0.000 2.085 265 E HA -0.214 4.138 4.350 0.002 0.000 0.194 265 E C 1.637 178.111 176.600 -0.210 0.000 0.994 265 E CA 0.999 57.190 56.400 -0.348 0.000 0.801 265 E CB 0.192 29.837 29.700 -0.091 0.000 0.743 265 E HN 0.494 nan 8.360 nan 0.000 0.453 266 N N 0.431 119.031 118.700 -0.167 0.000 2.142 266 N HA -0.153 4.588 4.740 0.002 0.000 0.186 266 N C 1.907 177.348 175.510 -0.115 0.000 1.023 266 N CA 1.027 54.012 53.050 -0.108 0.000 0.852 266 N CB -0.024 38.416 38.487 -0.080 0.000 0.998 266 N HN 0.187 nan 8.380 nan 0.000 0.424 267 I N 0.344 120.822 120.570 -0.154 0.000 2.315 267 I HA -0.189 3.983 4.170 0.002 0.000 0.248 267 I C 2.626 178.663 176.117 -0.134 0.000 1.117 267 I CA 0.498 61.716 61.300 -0.136 0.000 1.404 267 I CB -0.289 37.623 38.000 -0.146 0.000 1.071 267 I HN 0.147 nan 8.210 nan 0.000 0.419 268 S N -0.215 115.373 115.700 -0.185 0.000 2.351 268 S HA -0.134 4.338 4.470 0.002 0.000 0.220 268 S C 0.992 175.569 174.600 -0.037 0.000 1.035 268 S CA 1.030 59.173 58.200 -0.096 0.000 1.031 268 S CB -0.066 63.090 63.200 -0.075 0.000 0.928 268 S HN 0.482 nan 8.310 nan 0.000 0.433 269 C N 3.192 122.468 119.300 -0.040 0.000 2.647 269 C HA 0.563 5.024 4.460 0.002 0.000 0.273 269 C C -2.336 172.636 174.990 -0.030 0.000 1.088 269 C CA -1.679 57.327 59.018 -0.021 0.000 1.529 269 C CB 0.051 27.791 27.740 0.001 0.000 1.810 269 C HN 0.475 nan 8.230 nan 0.000 0.422 270 P HA 0.434 nan 4.420 nan 0.000 0.272 270 P C 0.187 177.474 177.300 -0.022 0.000 1.240 270 P CA 0.350 63.430 63.100 -0.032 0.000 0.791 270 P CB 0.643 32.323 31.700 -0.034 0.000 0.978 271 T N 0.000 114.542 114.554 -0.020 0.000 3.816 271 T HA 0.000 4.351 4.350 0.002 0.000 0.228 271 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 271 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 271 T HN 0.000 nan 8.240 nan 0.000 0.658