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 2zoa_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 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 0.000 176.093 176.300 -0.345 0.000 1.140 1 M CA 0.000 55.080 55.300 -0.367 0.000 0.988 1 M CB 0.000 32.195 32.600 -0.676 0.000 1.302 2 L N 5.762 126.796 121.223 -0.315 0.000 2.372 2 L HA 0.724 5.067 4.340 0.006 0.000 0.274 2 L C -2.169 174.535 176.870 -0.278 0.000 0.988 2 L CA -0.360 54.326 54.840 -0.257 0.000 0.833 2 L CB 1.723 43.700 42.059 -0.136 0.000 1.236 2 L HN 0.698 nan 8.230 nan 0.000 0.410 3 L N 4.753 125.813 121.223 -0.272 0.000 2.322 3 L HA 0.788 5.131 4.340 0.006 0.000 0.281 3 L C 0.107 176.873 176.870 -0.173 0.000 1.014 3 L CA -0.578 54.160 54.840 -0.169 0.000 0.815 3 L CB 1.497 43.530 42.059 -0.042 0.000 1.247 3 L HN 0.758 nan 8.230 nan 0.000 0.421 4 A N 2.469 125.168 122.820 -0.201 0.000 2.320 4 A HA 0.517 4.841 4.320 0.006 0.000 0.287 4 A C -0.877 176.690 177.584 -0.029 0.000 1.181 4 A CA -0.158 51.760 52.037 -0.199 0.000 0.831 4 A CB -0.099 18.728 19.000 -0.289 0.000 1.102 4 A HN 0.711 nan 8.150 nan 0.000 0.513 5 H N 3.233 122.225 119.070 -0.130 0.000 2.708 5 H HA 0.585 5.144 4.556 0.005 0.000 0.320 5 H C -0.670 174.645 175.328 -0.022 0.000 0.991 5 H CA -1.141 54.902 56.048 -0.009 0.000 1.243 5 H CB 0.498 30.345 29.762 0.141 0.000 1.446 5 H HN 0.689 nan 8.280 nan 0.000 0.502 6 I N 1.068 121.775 120.570 0.229 0.000 3.023 6 I HA 0.782 4.956 4.170 0.006 0.000 0.312 6 I C -0.700 175.493 176.117 0.127 0.000 1.056 6 I CA -0.969 60.372 61.300 0.067 0.000 1.033 6 I CB 2.241 40.266 38.000 0.041 0.000 1.233 6 I HN 0.449 nan 8.210 nan 0.000 0.462 7 S N 0.868 116.582 115.700 0.023 0.000 2.550 7 S HA 0.309 4.782 4.470 0.006 0.000 0.270 7 S C -1.232 173.345 174.600 -0.039 0.000 1.145 7 S CA -0.393 57.836 58.200 0.049 0.000 0.852 7 S CB 1.075 64.284 63.200 0.014 0.000 1.119 7 S HN 0.948 nan 8.310 nan 0.000 0.465 8 D N 1.756 122.156 120.400 -0.000 0.000 2.760 8 D HA -0.121 4.522 4.640 0.006 0.000 0.244 8 D C 1.022 177.340 176.300 0.030 0.000 1.123 8 D CA 1.197 55.182 54.000 -0.025 0.000 0.719 8 D CB -1.270 39.312 40.800 -0.362 0.000 1.045 8 D HN 0.779 nan 8.370 nan 0.000 0.426 9 T N -3.526 110.983 114.554 -0.076 0.000 2.951 9 T HA -0.172 4.181 4.350 0.006 0.000 0.268 9 T C 1.028 175.555 174.700 -0.288 0.000 1.073 9 T CA 0.996 62.937 62.100 -0.265 0.000 1.134 9 T CB -0.053 68.553 68.868 -0.435 0.000 0.884 9 T HN 0.546 nan 8.240 nan 0.000 0.479 10 H N 0.758 119.689 119.070 -0.232 0.000 2.741 10 H HA -0.125 4.434 4.556 0.005 0.000 0.305 10 H C -0.593 174.598 175.328 -0.228 0.000 1.169 10 H CA 0.521 56.458 56.048 -0.186 0.000 1.144 10 H CB -2.284 27.407 29.762 -0.119 0.000 1.397 10 H HN 0.488 nan 8.280 nan 0.000 0.409 11 F N 0.594 120.494 119.950 -0.084 0.000 2.642 11 F HA -0.062 4.469 4.527 0.006 0.000 0.371 11 F C 1.706 177.421 175.800 -0.141 0.000 1.120 11 F CA 0.968 58.899 58.000 -0.115 0.000 1.331 11 F CB 0.448 39.361 39.000 -0.145 0.000 1.044 11 F HN 0.034 nan 8.300 nan 0.000 0.594 12 R N 0.798 121.342 120.500 0.073 0.000 2.875 12 R HA 0.451 4.794 4.340 0.006 0.000 0.251 12 R C -0.268 176.026 176.300 -0.010 0.000 1.123 12 R CA -0.753 55.339 56.100 -0.012 0.000 1.064 12 R CB 1.614 31.877 30.300 -0.063 0.000 1.205 12 R HN 0.723 nan 8.270 nan 0.000 0.503 13 S N -0.087 115.593 115.700 -0.033 0.000 2.608 13 S HA 0.124 4.597 4.470 0.006 0.000 0.261 13 S C 1.249 175.836 174.600 -0.022 0.000 1.314 13 S CA -0.502 57.675 58.200 -0.038 0.000 0.992 13 S CB 1.144 64.323 63.200 -0.035 0.000 0.935 13 S HN 0.642 nan 8.310 nan 0.000 0.564 14 R N 0.860 121.345 120.500 -0.025 0.000 2.094 14 R HA -0.102 4.242 4.340 0.006 0.000 0.239 14 R C 2.065 178.362 176.300 -0.006 0.000 1.137 14 R CA 1.816 57.906 56.100 -0.016 0.000 0.943 14 R CB -1.157 29.132 30.300 -0.018 0.000 0.850 14 R HN 0.875 nan 8.270 nan 0.000 0.433 15 G N 0.131 108.929 108.800 -0.004 0.000 3.124 15 G HA2 -0.011 3.953 3.960 0.006 0.000 0.212 15 G HA3 -0.011 3.953 3.960 0.006 0.000 0.212 15 G C -0.433 174.467 174.900 0.000 0.000 1.181 15 G CA -0.085 45.015 45.100 0.001 0.000 0.803 15 G HN 0.221 nan 8.290 nan 0.000 0.529 16 E N 0.406 120.601 120.200 -0.008 0.000 2.221 16 E HA 0.452 4.806 4.350 0.006 0.000 0.268 16 E C -0.436 176.141 176.600 -0.038 0.000 0.933 16 E CA -0.470 55.920 56.400 -0.016 0.000 0.809 16 E CB 2.029 31.717 29.700 -0.020 0.000 1.190 16 E HN 0.091 nan 8.360 nan 0.000 0.406 17 K N 0.944 121.313 120.400 -0.053 0.000 2.208 17 K HA 0.419 4.742 4.320 0.006 0.000 0.247 17 K C -0.010 176.466 176.600 -0.207 0.000 0.953 17 K CA -0.942 55.277 56.287 -0.113 0.000 0.837 17 K CB 1.882 34.338 32.500 -0.072 0.000 1.131 17 K HN 0.299 nan 8.250 nan 0.000 0.431 18 L N 4.384 125.377 121.223 -0.384 0.000 2.477 18 L HA -0.025 4.318 4.340 0.006 0.000 0.272 18 L C -0.207 176.207 176.870 -0.760 0.000 1.157 18 L CA 0.680 55.102 54.840 -0.697 0.000 0.889 18 L CB -0.441 41.004 42.059 -1.024 0.000 1.158 18 L HN 0.803 nan 8.230 nan 0.000 0.473 19 Y N 2.662 122.812 120.300 -0.250 0.000 4.753 19 Y HA -0.318 4.236 4.550 0.006 0.000 0.232 19 Y C 1.521 177.455 175.900 0.057 0.000 1.029 19 Y CA 0.223 58.250 58.100 -0.122 0.000 1.996 19 Y CB -2.009 36.343 38.460 -0.181 0.000 1.602 19 Y HN 0.913 nan 8.280 nan 0.000 0.621 20 G N -0.356 108.504 108.800 0.099 0.000 2.199 20 G HA2 -0.395 3.568 3.960 0.006 0.000 0.254 20 G HA3 -0.395 3.568 3.960 0.006 0.000 0.254 20 G C 0.261 175.295 174.900 0.223 0.000 0.982 20 G CA 0.643 45.840 45.100 0.162 0.000 0.632 20 G HN 1.035 nan 8.290 nan 0.000 0.529 21 F N -1.403 118.569 119.950 0.036 0.000 2.938 21 F HA 0.564 5.094 4.527 0.005 0.000 0.370 21 F C 0.393 176.201 175.800 0.013 0.000 0.981 21 F CA -1.096 56.926 58.000 0.038 0.000 1.108 21 F CB 0.325 39.368 39.000 0.071 0.000 1.086 21 F HN 0.075 nan 8.300 nan 0.000 0.569 22 I N 3.390 123.619 120.570 -0.568 0.000 2.297 22 I HA 0.157 4.331 4.170 0.006 0.000 0.291 22 I C -0.280 175.679 176.117 -0.264 0.000 1.033 22 I CA -0.373 60.673 61.300 -0.423 0.000 1.253 22 I CB 0.575 38.195 38.000 -0.633 0.000 1.396 22 I HN 0.023 nan 8.210 nan 0.000 0.476 23 D N 6.887 127.216 120.400 -0.120 0.000 2.551 23 D HA 0.050 4.693 4.640 0.006 0.000 0.223 23 D C 1.294 177.541 176.300 -0.088 0.000 1.144 23 D CA -0.124 53.829 54.000 -0.079 0.000 1.025 23 D CB 0.718 41.508 40.800 -0.017 0.000 1.085 23 D HN 0.425 nan 8.370 nan 0.000 0.506 24 V N 1.384 121.210 119.914 -0.148 0.000 2.407 24 V HA -0.197 3.927 4.120 0.006 0.000 0.248 24 V C 1.829 177.857 176.094 -0.111 0.000 1.055 24 V CA 1.028 63.229 62.300 -0.166 0.000 1.049 24 V CB -0.514 31.164 31.823 -0.242 0.000 0.662 24 V HN 0.236 nan 8.190 nan 0.000 0.455 25 N N 1.737 120.431 118.700 -0.010 0.000 2.120 25 N HA -0.034 4.710 4.740 0.006 0.000 0.188 25 N C 1.940 177.512 175.510 0.103 0.000 1.024 25 N CA 2.054 55.184 53.050 0.133 0.000 0.852 25 N CB -0.661 37.908 38.487 0.136 0.000 1.003 25 N HN 0.623 nan 8.380 nan 0.000 0.424 26 A N 0.857 123.705 122.820 0.046 0.000 1.872 26 A HA 0.154 4.478 4.320 0.006 0.000 0.214 26 A C 2.340 179.951 177.584 0.044 0.000 1.187 26 A CA 1.689 53.754 52.037 0.046 0.000 0.614 26 A CB -0.877 18.143 19.000 0.033 0.000 0.826 26 A HN 0.288 nan 8.150 nan 0.000 0.442 27 A N 0.454 123.283 122.820 0.015 0.000 1.908 27 A HA -0.240 4.083 4.320 0.006 0.000 0.218 27 A C 1.868 179.455 177.584 0.006 0.000 1.181 27 A CA 1.907 53.950 52.037 0.010 0.000 0.627 27 A CB -0.887 18.103 19.000 -0.017 0.000 0.818 27 A HN 0.709 nan 8.150 nan 0.000 0.445 28 N N -0.116 118.570 118.700 -0.023 0.000 2.244 28 N HA 0.024 4.768 4.740 0.006 0.000 0.183 28 N C 1.834 177.413 175.510 0.116 0.000 1.016 28 N CA 0.941 53.987 53.050 -0.006 0.000 0.866 28 N CB -0.220 38.153 38.487 -0.190 0.000 0.980 28 N HN 0.496 nan 8.380 nan 0.000 0.430 29 A N 0.795 123.694 122.820 0.133 0.000 1.969 29 A HA -0.179 4.144 4.320 0.006 0.000 0.218 29 A C 1.912 179.551 177.584 0.091 0.000 1.169 29 A CA 1.398 53.505 52.037 0.118 0.000 0.635 29 A CB -0.338 18.721 19.000 0.098 0.000 0.810 29 A HN 0.231 nan 8.150 nan 0.000 0.445 30 D N 0.069 120.522 120.400 0.087 0.000 2.097 30 D HA -0.119 4.524 4.640 0.006 0.000 0.197 30 D C 1.955 178.316 176.300 0.101 0.000 0.984 30 D CA 1.658 55.720 54.000 0.103 0.000 0.826 30 D CB -0.317 40.563 40.800 0.133 0.000 0.973 30 D HN 0.142 nan 8.370 nan 0.000 0.460 31 V N 0.403 120.363 119.914 0.077 0.000 2.282 31 V HA -0.253 3.870 4.120 0.006 0.000 0.249 31 V C 2.840 178.984 176.094 0.084 0.000 1.057 31 V CA 1.499 63.839 62.300 0.067 0.000 1.032 31 V CB -0.532 31.314 31.823 0.038 0.000 0.645 31 V HN 0.119 nan 8.190 nan 0.000 0.447 32 V N -0.486 119.486 119.914 0.097 0.000 2.295 32 V HA -0.251 3.873 4.120 0.006 0.000 0.246 32 V C 2.562 178.718 176.094 0.104 0.000 1.049 32 V CA 2.435 64.799 62.300 0.107 0.000 1.024 32 V CB -0.550 31.342 31.823 0.114 0.000 0.648 32 V HN 0.560 nan 8.190 nan 0.000 0.447 33 S N -1.050 114.703 115.700 0.089 0.000 2.399 33 S HA -0.236 4.238 4.470 0.006 0.000 0.231 33 S C 1.952 176.607 174.600 0.092 0.000 1.022 33 S CA 1.326 59.574 58.200 0.079 0.000 0.983 33 S CB -0.242 62.995 63.200 0.061 0.000 0.803 33 S HN 0.644 nan 8.310 nan 0.000 0.480 34 Q N 0.544 120.407 119.800 0.105 0.000 2.050 34 Q HA -0.051 4.292 4.340 0.006 0.000 0.202 34 Q C 2.159 178.221 176.000 0.104 0.000 0.980 34 Q CA 1.178 57.051 55.803 0.117 0.000 0.840 34 Q CB -0.349 28.472 28.738 0.138 0.000 0.898 34 Q HN 0.484 nan 8.270 nan 0.000 0.424 35 L N 0.418 121.697 121.223 0.093 0.000 2.046 35 L HA -0.205 4.138 4.340 0.006 0.000 0.208 35 L C 1.703 178.714 176.870 0.234 0.000 1.077 35 L CA 1.256 56.143 54.840 0.079 0.000 0.747 35 L CB -0.510 41.570 42.059 0.035 0.000 0.896 35 L HN 0.299 nan 8.230 nan 0.000 0.432 36 N N -0.153 118.690 118.700 0.239 0.000 2.453 36 N HA -0.084 4.660 4.740 0.006 0.000 0.183 36 N C 1.547 177.132 175.510 0.124 0.000 1.041 36 N CA 0.699 53.866 53.050 0.196 0.000 0.900 36 N CB -0.017 38.511 38.487 0.068 0.000 0.961 36 N HN 0.311 nan 8.380 nan 0.000 0.443 37 A N 0.560 123.445 122.820 0.108 0.000 2.267 37 A HA 0.194 4.517 4.320 0.006 0.000 0.213 37 A C 0.640 178.270 177.584 0.078 0.000 1.192 37 A CA -0.294 51.788 52.037 0.075 0.000 0.851 37 A CB 0.041 19.078 19.000 0.062 0.000 0.881 37 A HN 0.102 nan 8.150 nan 0.000 0.494 38 L N 0.462 121.738 121.223 0.088 0.000 2.559 38 L HA -0.008 4.335 4.340 0.006 0.000 0.282 38 L C 1.695 178.605 176.870 0.067 0.000 1.232 38 L CA -0.223 54.654 54.840 0.062 0.000 0.885 38 L CB 0.268 42.332 42.059 0.008 0.000 1.131 38 L HN 0.376 nan 8.230 nan 0.000 0.498 39 R N 1.611 122.145 120.500 0.056 0.000 2.090 39 R HA -0.036 4.307 4.340 0.006 0.000 0.228 39 R C 0.028 176.356 176.300 0.047 0.000 1.110 39 R CA 0.915 57.044 56.100 0.048 0.000 0.973 39 R CB 0.085 30.410 30.300 0.042 0.000 0.869 39 R HN 0.637 nan 8.270 nan 0.000 0.440 40 E N 1.586 121.813 120.200 0.044 0.000 1.993 40 E HA 0.135 4.488 4.350 0.006 0.000 0.271 40 E C -0.775 175.845 176.600 0.034 0.000 1.008 40 E CA -0.207 56.215 56.400 0.038 0.000 0.814 40 E CB 0.913 30.635 29.700 0.036 0.000 1.098 40 E HN 0.054 nan 8.360 nan 0.000 0.407 41 R N 4.117 124.657 120.500 0.068 0.000 2.316 41 R HA 0.174 4.517 4.340 0.006 0.000 0.314 41 R C -2.026 174.318 176.300 0.074 0.000 1.069 41 R CA -1.701 54.478 56.100 0.131 0.000 0.959 41 R CB 0.061 30.490 30.300 0.215 0.000 0.987 41 R HN 0.321 nan 8.270 nan 0.000 0.446 42 P HA -0.028 nan 4.420 nan 0.000 0.270 42 P C -0.315 176.999 177.300 0.023 0.000 1.223 42 P CA -0.149 62.862 63.100 -0.148 0.000 0.785 42 P CB 0.749 32.206 31.700 -0.405 0.000 0.923 43 D N -0.275 120.141 120.400 0.025 0.000 2.277 43 D HA 0.152 4.796 4.640 0.006 0.000 0.208 43 D C 0.649 177.083 176.300 0.223 0.000 0.962 43 D CA 1.066 55.169 54.000 0.171 0.000 0.865 43 D CB 0.351 41.281 40.800 0.217 0.000 0.939 43 D HN 0.489 nan 8.370 nan 0.000 0.510 44 A N -0.199 122.680 122.820 0.098 0.000 2.599 44 A HA 0.486 4.809 4.320 0.006 0.000 0.294 44 A C -1.435 176.128 177.584 -0.035 0.000 1.055 44 A CA -0.619 51.495 52.037 0.128 0.000 0.683 44 A CB 1.394 20.619 19.000 0.374 0.000 1.278 44 A HN -0.111 nan 8.150 nan 0.000 0.412 45 V N 1.199 121.093 119.914 -0.033 0.000 2.459 45 V HA 0.548 4.671 4.120 0.006 0.000 0.295 45 V C -0.284 175.812 176.094 0.003 0.000 1.029 45 V CA -0.584 61.676 62.300 -0.066 0.000 0.874 45 V CB 1.568 33.342 31.823 -0.082 0.000 0.985 45 V HN 0.727 nan 8.190 nan 0.000 0.438 46 V N 5.455 125.371 119.914 0.003 0.000 2.427 46 V HA 0.428 4.551 4.120 0.006 0.000 0.286 46 V C -0.154 175.999 176.094 0.098 0.000 1.034 46 V CA -0.526 61.754 62.300 -0.034 0.000 0.893 46 V CB 1.827 33.416 31.823 -0.389 0.000 0.982 46 V HN 0.617 nan 8.190 nan 0.000 0.452 47 V N 4.227 124.213 119.914 0.120 0.000 2.304 47 V HA 0.211 4.334 4.120 0.006 0.000 0.278 47 V C 0.945 177.197 176.094 0.262 0.000 1.018 47 V CA -0.053 62.366 62.300 0.198 0.000 0.814 47 V CB 1.275 33.197 31.823 0.165 0.000 1.021 47 V HN 1.015 nan 8.190 nan 0.000 0.440 48 S N 2.408 118.327 115.700 0.366 0.000 2.754 48 S HA 0.498 4.971 4.470 0.006 0.000 0.223 48 S C 0.829 175.668 174.600 0.398 0.000 0.951 48 S CA 0.263 58.719 58.200 0.426 0.000 0.954 48 S CB -0.198 63.382 63.200 0.634 0.000 0.780 48 S HN 1.686 nan 8.310 nan 0.000 0.509 49 G N 0.448 109.419 108.800 0.286 0.000 2.371 49 G HA2 0.190 4.154 3.960 0.006 0.000 0.663 49 G HA3 0.190 4.154 3.960 0.006 0.000 0.663 49 G C -1.155 173.742 174.900 -0.006 0.000 1.311 49 G CA -0.447 44.729 45.100 0.126 0.000 0.985 49 G HN 0.183 nan 8.290 nan 0.000 0.566 50 D N -0.588 119.644 120.400 -0.279 0.000 2.740 50 D HA -0.154 4.490 4.640 0.006 0.000 0.231 50 D C 1.743 177.896 176.300 -0.244 0.000 1.194 50 D CA 1.149 54.984 54.000 -0.276 0.000 0.673 50 D CB -0.654 39.966 40.800 -0.300 0.000 0.995 50 D HN 0.592 nan 8.370 nan 0.000 0.411 51 I N -1.017 119.545 120.570 -0.014 0.000 2.286 51 I HA -0.150 4.024 4.170 0.006 0.000 0.245 51 I C 1.562 177.699 176.117 0.033 0.000 1.104 51 I CA 0.985 62.347 61.300 0.104 0.000 1.397 51 I CB -0.167 38.008 38.000 0.291 0.000 1.072 51 I HN 0.146 nan 8.210 nan 0.000 0.417 52 V N -2.325 117.515 119.914 -0.123 0.000 3.096 52 V HA 0.393 4.517 4.120 0.006 0.000 0.319 52 V C 0.553 176.538 176.094 -0.182 0.000 1.103 52 V CA -0.681 61.496 62.300 -0.205 0.000 1.016 52 V CB 1.813 33.308 31.823 -0.547 0.000 1.090 52 V HN 0.046 nan 8.190 nan 0.000 0.449 53 N N 0.363 119.016 118.700 -0.079 0.000 2.336 53 N HA 0.056 4.799 4.740 0.006 0.000 0.177 53 N C 1.028 176.677 175.510 0.231 0.000 1.018 53 N CA 1.816 54.920 53.050 0.091 0.000 0.878 53 N CB 0.096 38.642 38.487 0.098 0.000 0.997 53 N HN 0.811 nan 8.380 nan 0.000 0.433 54 C N -1.157 118.192 119.300 0.082 0.000 3.491 54 C HA 0.557 5.021 4.460 0.006 0.000 0.298 54 C C 1.143 176.168 174.990 0.059 0.000 1.424 54 C CA -0.112 58.956 59.018 0.083 0.000 1.772 54 C CB -0.354 27.416 27.740 0.051 0.000 2.447 54 C HN 0.579 nan 8.230 nan 0.000 0.670 55 G N 2.045 110.867 108.800 0.037 0.000 2.176 55 G HA2 -0.239 3.725 3.960 0.006 0.000 0.252 55 G HA3 -0.239 3.725 3.960 0.006 0.000 0.252 55 G C -0.119 174.876 174.900 0.158 0.000 1.024 55 G CA -0.073 45.107 45.100 0.133 0.000 0.755 55 G HN 0.634 nan 8.290 nan 0.000 0.507 56 R N -0.362 120.164 120.500 0.043 0.000 2.474 56 R HA 0.420 4.764 4.340 0.006 0.000 0.295 56 R C -1.400 174.934 176.300 0.055 0.000 0.980 56 R CA -1.935 54.197 56.100 0.053 0.000 0.934 56 R CB 1.367 31.671 30.300 0.005 0.000 1.101 56 R HN -0.026 nan 8.270 nan 0.000 0.469 57 P HA -0.261 nan 4.420 nan 0.000 0.216 57 P C 0.771 177.946 177.300 -0.208 0.000 1.153 57 P CA 1.397 64.469 63.100 -0.046 0.000 0.858 57 P CB 0.220 31.961 31.700 0.068 0.000 0.789 58 E N 0.442 120.579 120.200 -0.103 0.000 2.204 58 E HA -0.190 4.164 4.350 0.006 0.000 0.194 58 E C 1.615 178.123 176.600 -0.154 0.000 0.989 58 E CA 1.179 57.514 56.400 -0.109 0.000 0.824 58 E CB -0.959 28.712 29.700 -0.049 0.000 0.756 58 E HN 0.426 nan 8.360 nan 0.000 0.477 59 E N 0.153 120.244 120.200 -0.181 0.000 2.107 59 E HA -0.118 4.235 4.350 0.006 0.000 0.191 59 E C 1.790 178.179 176.600 -0.352 0.000 0.982 59 E CA 0.859 57.121 56.400 -0.230 0.000 0.809 59 E CB -0.298 29.250 29.700 -0.252 0.000 0.756 59 E HN 0.267 nan 8.360 nan 0.000 0.459 60 Y N 1.605 121.700 120.300 -0.342 0.000 2.293 60 Y HA -0.171 4.381 4.550 0.003 0.000 0.291 60 Y C 2.334 177.923 175.900 -0.519 0.000 1.137 60 Y CA 1.148 58.956 58.100 -0.487 0.000 1.202 60 Y CB -0.210 37.813 38.460 -0.727 0.000 0.990 60 Y HN 0.046 nan 8.280 nan 0.000 0.537 61 Q N -0.745 118.828 119.800 -0.378 0.000 2.084 61 Q HA -0.163 4.181 4.340 0.006 0.000 0.202 61 Q C 2.342 178.238 176.000 -0.172 0.000 0.978 61 Q CA 1.889 57.584 55.803 -0.180 0.000 0.844 61 Q CB -0.291 28.384 28.738 -0.105 0.000 0.898 61 Q HN 0.314 nan 8.270 nan 0.000 0.426 62 V N 0.484 120.258 119.914 -0.234 0.000 2.323 62 V HA -0.239 3.884 4.120 0.006 0.000 0.244 62 V C 2.196 177.946 176.094 -0.574 0.000 1.041 62 V CA 1.693 63.818 62.300 -0.291 0.000 1.025 62 V CB -0.919 30.781 31.823 -0.205 0.000 0.656 62 V HN 0.409 nan 8.190 nan 0.000 0.451 63 A N -0.086 122.279 122.820 -0.758 0.000 1.908 63 A HA -0.277 4.046 4.320 0.006 0.000 0.218 63 A C 2.428 179.708 177.584 -0.507 0.000 1.181 63 A CA 2.154 53.566 52.037 -1.042 0.000 0.627 63 A CB -0.599 18.063 19.000 -0.564 0.000 0.818 63 A HN 0.446 nan 8.150 nan 0.000 0.445 64 R N -0.695 119.644 120.500 -0.267 0.000 2.075 64 R HA -0.160 4.183 4.340 0.006 0.000 0.232 64 R C 2.463 178.678 176.300 -0.141 0.000 1.126 64 R CA 1.681 57.697 56.100 -0.139 0.000 0.963 64 R CB -0.299 29.993 30.300 -0.015 0.000 0.858 64 R HN 0.771 nan 8.270 nan 0.000 0.435 65 Q N 0.378 120.082 119.800 -0.159 0.000 2.046 65 Q HA -0.147 4.197 4.340 0.006 0.000 0.200 65 Q C 2.116 178.042 176.000 -0.124 0.000 0.975 65 Q CA 1.604 57.335 55.803 -0.119 0.000 0.836 65 Q CB -0.016 28.660 28.738 -0.102 0.000 0.896 65 Q HN 0.394 nan 8.270 nan 0.000 0.428 66 I N 0.570 121.021 120.570 -0.198 0.000 2.193 66 I HA -0.281 3.892 4.170 0.006 0.000 0.240 66 I C 2.302 178.390 176.117 -0.049 0.000 1.084 66 I CA 0.798 62.033 61.300 -0.110 0.000 1.365 66 I CB -0.217 37.735 38.000 -0.079 0.000 1.064 66 I HN 0.225 nan 8.210 nan 0.000 0.410 67 L N 0.563 121.724 121.223 -0.103 0.000 2.131 67 L HA -0.129 4.215 4.340 0.006 0.000 0.210 67 L C 2.531 179.381 176.870 -0.032 0.000 1.092 67 L CA 1.341 56.172 54.840 -0.014 0.000 0.759 67 L CB -1.086 40.965 42.059 -0.014 0.000 0.903 67 L HN 0.349 nan 8.230 nan 0.000 0.435 68 G N -0.561 108.199 108.800 -0.068 0.000 2.559 68 G HA2 -0.198 3.765 3.960 0.006 0.000 0.216 68 G HA3 -0.198 3.765 3.960 0.006 0.000 0.216 68 G C 1.621 176.496 174.900 -0.042 0.000 1.126 68 G CA 0.861 45.926 45.100 -0.058 0.000 0.778 68 G HN 0.517 nan 8.290 nan 0.000 0.543 69 S N -0.463 115.221 115.700 -0.027 0.000 2.575 69 S HA 0.308 4.781 4.470 0.006 0.000 0.215 69 S C 0.857 175.454 174.600 -0.005 0.000 0.966 69 S CA -0.553 57.635 58.200 -0.019 0.000 0.911 69 S CB -0.078 63.115 63.200 -0.012 0.000 0.780 69 S HN 0.151 nan 8.310 nan 0.000 0.514 70 L N 2.983 124.221 121.223 0.025 0.000 2.499 70 L HA 0.141 4.485 4.340 0.006 0.000 0.273 70 L C 0.084 176.931 176.870 -0.038 0.000 1.195 70 L CA -0.246 54.638 54.840 0.074 0.000 0.882 70 L CB 0.136 42.292 42.059 0.161 0.000 1.133 70 L HN 0.228 nan 8.230 nan 0.000 0.483 71 N N 4.191 122.759 118.700 -0.220 0.000 3.209 71 N HA 0.221 4.964 4.740 0.006 0.000 0.309 71 N C -1.401 173.636 175.510 -0.789 0.000 1.384 71 N CA 0.065 52.858 53.050 -0.429 0.000 1.173 71 N CB 0.007 38.239 38.487 -0.426 0.000 1.460 71 N HN 0.359 nan 8.380 nan 0.000 0.534 72 Y N -0.844 119.434 120.300 -0.035 0.000 2.552 72 Y HA 0.351 4.904 4.550 0.005 0.000 0.337 72 Y C -2.233 173.622 175.900 -0.076 0.000 1.094 72 Y CA -2.185 55.892 58.100 -0.037 0.000 1.028 72 Y CB 1.066 39.508 38.460 -0.029 0.000 1.321 72 Y HN 0.029 nan 8.280 nan 0.000 0.456 73 P HA 0.205 nan 4.420 nan 0.000 0.266 73 P C -0.961 176.213 177.300 -0.211 0.000 1.195 73 P CA 0.191 63.233 63.100 -0.098 0.000 0.768 73 P CB 0.553 32.211 31.700 -0.071 0.000 0.838 74 L N 3.003 123.989 121.223 -0.394 0.000 2.342 74 L HA 0.476 4.819 4.340 0.006 0.000 0.271 74 L C -0.670 175.712 176.870 -0.814 0.000 1.008 74 L CA -0.872 53.725 54.840 -0.405 0.000 0.818 74 L CB 1.273 43.211 42.059 -0.203 0.000 1.296 74 L HN 0.334 nan 8.230 nan 0.000 0.427 75 Y N 2.997 123.151 120.300 -0.244 0.000 2.338 75 Y HA 0.562 5.115 4.550 0.006 0.000 0.328 75 Y C -0.380 175.347 175.900 -0.288 0.000 0.965 75 Y CA -0.527 57.277 58.100 -0.493 0.000 1.208 75 Y CB 1.449 39.226 38.460 -1.138 0.000 1.132 75 Y HN 0.280 nan 8.280 nan 0.000 0.469 76 L N 5.905 127.114 121.223 -0.023 0.000 2.346 76 L HA 0.733 5.076 4.340 0.006 0.000 0.276 76 L C -0.346 176.728 176.870 0.339 0.000 1.006 76 L CA -0.993 53.956 54.840 0.181 0.000 0.817 76 L CB 1.827 43.975 42.059 0.148 0.000 1.272 76 L HN 0.579 nan 8.230 nan 0.000 0.421 77 I N 0.107 120.896 120.570 0.365 0.000 2.828 77 I HA 0.730 4.903 4.170 0.006 0.000 0.302 77 I C -2.821 173.291 176.117 -0.008 0.000 1.101 77 I CA -2.656 58.759 61.300 0.192 0.000 1.031 77 I CB 2.541 40.676 38.000 0.225 0.000 1.231 77 I HN 0.247 nan 8.210 nan 0.000 0.427 78 P HA 0.424 nan 4.420 nan 0.000 0.279 78 P C -0.392 176.741 177.300 -0.279 0.000 1.252 78 P CA -0.109 62.687 63.100 -0.506 0.000 0.811 78 P CB 1.334 32.578 31.700 -0.759 0.000 1.035 79 G N 0.633 109.204 108.800 -0.382 0.000 2.932 79 G HA2 0.224 4.187 3.960 0.006 0.000 0.283 79 G HA3 0.224 4.187 3.960 0.006 0.000 0.283 79 G C 0.759 175.537 174.900 -0.203 0.000 1.336 79 G CA -0.711 43.932 45.100 -0.762 0.000 1.056 79 G HN 0.516 nan 8.290 nan 0.000 0.522 80 N N -0.721 117.971 118.700 -0.013 0.000 2.348 80 N HA -0.173 4.570 4.740 0.006 0.000 0.185 80 N C 1.149 176.696 175.510 0.061 0.000 1.019 80 N CA 1.270 54.400 53.050 0.133 0.000 0.880 80 N CB -0.420 38.231 38.487 0.274 0.000 0.965 80 N HN 0.649 nan 8.380 nan 0.000 0.437 81 H N 0.015 119.098 119.070 0.021 0.000 2.529 81 H HA 0.100 4.659 4.556 0.005 0.000 0.277 81 H C -0.183 175.158 175.328 0.022 0.000 0.999 81 H CA 0.321 56.383 56.048 0.024 0.000 1.256 81 H CB 0.284 30.028 29.762 -0.030 0.000 1.402 81 H HN 0.310 nan 8.280 nan 0.000 0.566 82 D N 1.308 121.788 120.400 0.132 0.000 2.329 82 D HA 0.030 4.673 4.640 0.006 0.000 0.246 82 D C -0.229 176.198 176.300 0.212 0.000 1.111 82 D CA 0.085 54.224 54.000 0.231 0.000 0.941 82 D CB 1.364 42.308 40.800 0.240 0.000 1.169 82 D HN 0.230 nan 8.370 nan 0.000 0.441 83 D N 0.359 120.965 120.400 0.344 0.000 2.349 83 D HA 0.116 4.760 4.640 0.006 0.000 0.232 83 D C 0.718 177.113 176.300 0.158 0.000 1.071 83 D CA -0.476 53.652 54.000 0.214 0.000 0.832 83 D CB 1.067 42.009 40.800 0.237 0.000 1.086 83 D HN -0.017 nan 8.370 nan 0.000 0.504 84 K N 2.452 122.893 120.400 0.069 0.000 2.020 84 K HA -0.189 4.135 4.320 0.006 0.000 0.212 84 K C 1.901 178.535 176.600 0.057 0.000 1.050 84 K CA 1.818 58.121 56.287 0.026 0.000 0.929 84 K CB -0.169 32.325 32.500 -0.011 0.000 0.714 84 K HN 0.524 nan 8.250 nan 0.000 0.443 85 A N 0.554 123.395 122.820 0.036 0.000 1.883 85 A HA -0.154 4.169 4.320 0.006 0.000 0.217 85 A C 2.172 179.753 177.584 -0.007 0.000 1.186 85 A CA 1.530 53.578 52.037 0.018 0.000 0.624 85 A CB -0.707 18.303 19.000 0.017 0.000 0.822 85 A HN 0.223 nan 8.150 nan 0.000 0.444 86 L N -2.308 118.897 121.223 -0.031 0.000 2.109 86 L HA -0.090 4.253 4.340 0.006 0.000 0.207 86 L C 2.439 179.015 176.870 -0.490 0.000 1.086 86 L CA 1.255 56.006 54.840 -0.147 0.000 0.760 86 L CB -0.491 41.505 42.059 -0.104 0.000 0.910 86 L HN 0.518 nan 8.230 nan 0.000 0.437 87 F N 0.516 120.077 119.950 -0.648 0.000 2.095 87 F HA -0.313 4.218 4.527 0.006 0.000 0.298 87 F C 2.296 177.957 175.800 -0.232 0.000 1.104 87 F CA 1.633 59.330 58.000 -0.506 0.000 1.232 87 F CB -0.056 38.869 39.000 -0.124 0.000 0.987 87 F HN -0.077 nan 8.300 nan 0.000 0.475 88 L N 0.908 122.217 121.223 0.142 0.000 2.017 88 L HA -0.216 4.128 4.340 0.006 0.000 0.208 88 L C 2.445 179.264 176.870 -0.085 0.000 1.073 88 L CA 2.339 57.214 54.840 0.058 0.000 0.745 88 L CB -1.058 41.038 42.059 0.062 0.000 0.894 88 L HN 0.378 nan 8.230 nan 0.000 0.432 89 E N -1.714 118.414 120.200 -0.120 0.000 2.058 89 E HA -0.285 4.068 4.350 0.006 0.000 0.194 89 E C 2.031 178.430 176.600 -0.335 0.000 0.997 89 E CA 1.936 58.201 56.400 -0.224 0.000 0.801 89 E CB -0.273 29.272 29.700 -0.259 0.000 0.746 89 E HN 0.644 nan 8.360 nan 0.000 0.450 90 Y N -0.489 119.659 120.300 -0.254 0.000 2.389 90 Y HA 0.111 4.662 4.550 0.002 0.000 0.292 90 Y C 1.914 177.671 175.900 -0.239 0.000 1.117 90 Y CA 0.569 58.535 58.100 -0.222 0.000 1.195 90 Y CB 0.422 38.757 38.460 -0.207 0.000 1.076 90 Y HN 0.028 nan 8.280 nan 0.000 0.548 91 L N -0.624 120.472 121.223 -0.212 0.000 2.515 91 L HA 0.019 4.362 4.340 0.006 0.000 0.223 91 L C 2.289 179.014 176.870 -0.241 0.000 1.079 91 L CA 0.199 54.853 54.840 -0.309 0.000 0.857 91 L CB -0.262 41.399 42.059 -0.663 0.000 1.050 91 L HN 0.124 nan 8.230 nan 0.000 0.476 92 Q N 1.770 121.464 119.800 -0.177 0.000 2.135 92 Q HA -0.181 4.162 4.340 0.006 0.000 0.204 92 Q C -0.641 175.301 176.000 -0.097 0.000 0.981 92 Q CA 1.888 57.633 55.803 -0.097 0.000 0.856 92 Q CB -1.006 27.699 28.738 -0.055 0.000 0.902 92 Q HN 0.294 nan 8.270 nan 0.000 0.425 93 P HA -0.127 nan 4.420 nan 0.000 0.218 93 P C 1.117 178.358 177.300 -0.098 0.000 1.146 93 P CA 1.145 64.189 63.100 -0.094 0.000 0.813 93 P CB -0.188 31.454 31.700 -0.096 0.000 0.778 94 L N -2.735 118.419 121.223 -0.116 0.000 2.418 94 L HA 0.047 4.390 4.340 0.006 0.000 0.218 94 L C 1.040 177.818 176.870 -0.154 0.000 1.125 94 L CA 0.414 55.179 54.840 -0.126 0.000 0.835 94 L CB -0.065 41.917 42.059 -0.128 0.000 0.953 94 L HN 0.018 nan 8.230 nan 0.000 0.454 95 C N 0.439 119.656 119.300 -0.139 0.000 3.498 95 C HA 0.351 4.815 4.460 0.006 0.000 0.218 95 C C -1.450 173.497 174.990 -0.073 0.000 1.284 95 C CA -1.245 57.687 59.018 -0.144 0.000 1.343 95 C CB -0.037 27.622 27.740 -0.134 0.000 1.825 95 C HN 0.066 nan 8.230 nan 0.000 0.518 96 P HA -0.179 nan 4.420 nan 0.000 0.219 96 P C 1.593 178.892 177.300 -0.001 0.000 1.146 96 P CA 1.349 64.429 63.100 -0.033 0.000 0.808 96 P CB -0.016 31.664 31.700 -0.033 0.000 0.779 97 Q N -0.669 119.144 119.800 0.021 0.000 2.482 97 Q HA -0.012 4.332 4.340 0.006 0.000 0.209 97 Q C 1.795 177.827 176.000 0.054 0.000 0.961 97 Q CA 0.599 56.437 55.803 0.058 0.000 0.945 97 Q CB -0.966 27.839 28.738 0.111 0.000 1.012 97 Q HN 0.307 nan 8.270 nan 0.000 0.515 98 L N 0.576 121.825 121.223 0.043 0.000 2.043 98 L HA -0.167 4.176 4.340 0.006 0.000 0.212 98 L C 1.440 178.316 176.870 0.011 0.000 1.075 98 L CA 1.595 56.461 54.840 0.044 0.000 0.752 98 L CB -0.635 41.479 42.059 0.092 0.000 0.891 98 L HN 0.593 nan 8.230 nan 0.000 0.432 99 G N -1.966 106.840 108.800 0.010 0.000 2.358 99 G HA2 -0.214 3.750 3.960 0.006 0.000 0.198 99 G HA3 -0.214 3.750 3.960 0.006 0.000 0.198 99 G C 0.190 175.087 174.900 -0.005 0.000 1.220 99 G CA -0.033 45.066 45.100 -0.002 0.000 1.187 99 G HN -0.005 nan 8.290 nan 0.000 0.544 100 S N -0.729 114.965 115.700 -0.011 0.000 2.744 100 S HA 0.278 4.751 4.470 0.006 0.000 0.265 100 S C -0.399 174.193 174.600 -0.014 0.000 1.065 100 S CA 1.189 59.381 58.200 -0.013 0.000 1.191 100 S CB 0.243 63.434 63.200 -0.014 0.000 1.150 100 S HN 0.773 nan 8.310 nan 0.000 0.646 101 D N 1.545 121.935 120.400 -0.016 0.000 2.392 101 D HA 0.596 5.240 4.640 0.006 0.000 0.228 101 D C 0.767 177.056 176.300 -0.018 0.000 1.074 101 D CA -0.113 53.877 54.000 -0.018 0.000 0.838 101 D CB 1.612 42.397 40.800 -0.024 0.000 1.067 101 D HN 0.167 nan 8.370 nan 0.000 0.511 102 A N 3.982 126.797 122.820 -0.009 0.000 2.172 102 A HA -0.120 4.203 4.320 0.006 0.000 0.216 102 A C 1.580 179.152 177.584 -0.020 0.000 1.154 102 A CA 0.897 52.932 52.037 -0.003 0.000 0.701 102 A CB -0.347 18.658 19.000 0.008 0.000 0.789 102 A HN 0.678 nan 8.150 nan 0.000 0.465 103 N N -0.564 118.123 118.700 -0.022 0.000 2.422 103 N HA 0.015 4.759 4.740 0.006 0.000 0.181 103 N C -0.320 175.167 175.510 -0.038 0.000 1.080 103 N CA 0.481 53.517 53.050 -0.023 0.000 0.893 103 N CB 0.125 38.605 38.487 -0.011 0.000 0.973 103 N HN 0.519 nan 8.380 nan 0.000 0.456 104 N N 0.140 118.806 118.700 -0.058 0.000 2.642 104 N HA 0.227 4.971 4.740 0.006 0.000 0.308 104 N C -1.267 174.161 175.510 -0.137 0.000 1.914 104 N CA -0.141 52.849 53.050 -0.099 0.000 0.893 104 N CB 0.702 39.133 38.487 -0.094 0.000 1.322 104 N HN -0.014 nan 8.380 nan 0.000 0.490 105 M N 1.157 120.688 119.600 -0.115 0.000 2.220 105 M HA 0.307 4.790 4.480 0.006 0.000 0.343 105 M C -0.067 176.134 176.300 -0.164 0.000 1.470 105 M CA 0.560 55.798 55.300 -0.103 0.000 1.161 105 M CB 0.340 32.907 32.600 -0.054 0.000 1.737 105 M HN 0.072 nan 8.290 nan 0.000 0.464 106 R N 2.351 122.713 120.500 -0.230 0.000 2.629 106 R HA 0.696 5.039 4.340 0.006 0.000 0.266 106 R C -1.579 174.585 176.300 -0.227 0.000 1.051 106 R CA -0.770 55.078 56.100 -0.420 0.000 0.895 106 R CB 2.200 31.830 30.300 -1.118 0.000 1.246 106 R HN 0.981 nan 8.270 nan 0.000 0.459 107 C N -0.650 118.666 119.300 0.027 0.000 3.239 107 C HA 0.910 5.373 4.460 0.006 0.000 0.329 107 C C -0.755 174.600 174.990 0.609 0.000 1.252 107 C CA -0.991 58.203 59.018 0.293 0.000 1.323 107 C CB 1.352 29.234 27.740 0.236 0.000 1.663 107 C HN 0.931 nan 8.230 nan 0.000 0.487 108 A N 1.616 124.779 122.820 0.572 0.000 2.304 108 A HA 0.791 5.114 4.320 0.006 0.000 0.323 108 A C -0.643 177.103 177.584 0.269 0.000 1.195 108 A CA -0.465 51.809 52.037 0.395 0.000 0.826 108 A CB 0.869 20.008 19.000 0.231 0.000 1.184 108 A HN 1.460 nan 8.150 nan 0.000 0.496 109 V N 2.376 122.427 119.914 0.229 0.000 2.398 109 V HA 0.288 4.411 4.120 0.006 0.000 0.286 109 V C -0.079 176.077 176.094 0.104 0.000 1.026 109 V CA -0.021 62.370 62.300 0.153 0.000 0.868 109 V CB 1.593 33.497 31.823 0.135 0.000 0.982 109 V HN 1.018 nan 8.190 nan 0.000 0.443 110 D N 1.205 121.624 120.400 0.031 0.000 2.469 110 D HA 0.117 4.761 4.640 0.006 0.000 0.215 110 D C 1.190 177.437 176.300 -0.088 0.000 1.154 110 D CA 0.064 54.064 54.000 -0.000 0.000 0.832 110 D CB 0.430 41.230 40.800 0.001 0.000 1.008 110 D HN 0.523 nan 8.370 nan 0.000 0.506 111 D N -0.354 119.886 120.400 -0.267 0.000 2.264 111 D HA -0.064 4.579 4.640 0.006 0.000 0.208 111 D C 0.229 176.175 176.300 -0.589 0.000 0.966 111 D CA 0.855 54.525 54.000 -0.551 0.000 0.864 111 D CB 0.240 40.446 40.800 -0.991 0.000 0.933 111 D HN 0.254 nan 8.370 nan 0.000 0.499 112 F N -0.780 119.217 119.950 0.079 0.000 2.613 112 F HA 0.524 5.054 4.527 0.005 0.000 0.342 112 F C 1.509 177.355 175.800 0.076 0.000 1.066 112 F CA -1.224 56.822 58.000 0.076 0.000 1.002 112 F CB 0.463 39.516 39.000 0.088 0.000 1.319 112 F HN -0.308 nan 8.300 nan 0.000 0.495 113 A N -0.493 122.502 122.820 0.292 0.000 2.070 113 A HA 0.022 4.345 4.320 0.006 0.000 0.220 113 A C 0.783 178.483 177.584 0.195 0.000 1.159 113 A CA 1.387 53.537 52.037 0.188 0.000 0.656 113 A CB -0.940 18.152 19.000 0.153 0.000 0.800 113 A HN 0.596 nan 8.150 nan 0.000 0.453 114 T N -0.231 114.491 114.554 0.279 0.000 2.797 114 T HA 0.452 4.805 4.350 0.006 0.000 0.279 114 T C -0.069 174.785 174.700 0.257 0.000 0.991 114 T CA -0.588 61.676 62.100 0.273 0.000 0.979 114 T CB 1.441 70.586 68.868 0.462 0.000 0.943 114 T HN 0.455 nan 8.240 nan 0.000 0.444 115 R N 3.186 123.763 120.500 0.128 0.000 2.442 115 R HA 0.342 4.686 4.340 0.006 0.000 0.291 115 R C -0.791 175.553 176.300 0.073 0.000 1.069 115 R CA -0.164 55.988 56.100 0.086 0.000 1.022 115 R CB 0.114 30.409 30.300 -0.008 0.000 0.976 115 R HN 0.550 nan 8.270 nan 0.000 0.443 116 L N 6.394 127.684 121.223 0.112 0.000 2.307 116 L HA 0.438 4.782 4.340 0.006 0.000 0.284 116 L C -0.651 176.160 176.870 -0.098 0.000 1.023 116 L CA -0.793 54.057 54.840 0.018 0.000 0.810 116 L CB 1.370 43.508 42.059 0.132 0.000 1.231 116 L HN 0.516 nan 8.230 nan 0.000 0.423 117 L N 3.749 124.833 121.223 -0.233 0.000 2.349 117 L HA 0.517 4.860 4.340 0.006 0.000 0.278 117 L C -1.092 175.714 176.870 -0.108 0.000 0.996 117 L CA -0.271 54.564 54.840 -0.009 0.000 0.825 117 L CB 1.612 43.685 42.059 0.023 0.000 1.243 117 L HN 0.378 nan 8.230 nan 0.000 0.412 118 F N 4.712 124.848 119.950 0.310 0.000 2.426 118 F HA 0.626 5.157 4.527 0.006 0.000 0.348 118 F C 0.347 176.218 175.800 0.118 0.000 1.124 118 F CA -0.715 57.421 58.000 0.226 0.000 1.008 118 F CB 1.479 40.573 39.000 0.156 0.000 1.139 118 F HN 0.270 nan 8.300 nan 0.000 0.452 119 I N -1.193 119.531 120.570 0.256 0.000 3.002 119 I HA 0.655 4.828 4.170 0.006 0.000 0.310 119 I C -1.363 174.809 176.117 0.091 0.000 1.087 119 I CA -0.989 60.373 61.300 0.103 0.000 1.017 119 I CB 2.304 40.360 38.000 0.094 0.000 1.226 119 I HN 0.248 nan 8.210 nan 0.000 0.443 120 D N 2.282 122.689 120.400 0.012 0.000 2.412 120 D HA 0.270 4.913 4.640 0.006 0.000 0.224 120 D C 0.693 177.020 176.300 0.045 0.000 1.093 120 D CA -0.315 53.687 54.000 0.002 0.000 0.850 120 D CB 1.398 42.154 40.800 -0.074 0.000 1.046 120 D HN 0.644 nan 8.370 nan 0.000 0.507 121 S N 1.383 117.159 115.700 0.127 0.000 2.575 121 S HA 0.034 4.507 4.470 0.006 0.000 0.215 121 S C 0.845 175.523 174.600 0.130 0.000 0.966 121 S CA -0.426 57.856 58.200 0.138 0.000 0.911 121 S CB -0.333 63.001 63.200 0.223 0.000 0.780 121 S HN 0.367 nan 8.310 nan 0.000 0.514 122 S N 1.543 117.345 115.700 0.169 0.000 2.576 122 S HA 0.460 4.933 4.470 0.006 0.000 0.276 122 S C -0.193 174.452 174.600 0.075 0.000 1.339 122 S CA -0.749 57.552 58.200 0.167 0.000 1.039 122 S CB 0.866 64.130 63.200 0.108 0.000 0.902 122 S HN 0.443 nan 8.310 nan 0.000 0.516 123 R N 1.227 121.763 120.500 0.059 0.000 2.513 123 R HA 0.528 4.871 4.340 0.006 0.000 0.301 123 R C -0.466 175.842 176.300 0.015 0.000 0.968 123 R CA -0.620 55.500 56.100 0.033 0.000 0.872 123 R CB 1.727 32.038 30.300 0.019 0.000 1.177 123 R HN 0.942 nan 8.270 nan 0.000 0.444 124 A N 1.581 124.403 122.820 0.002 0.000 2.548 124 A HA 0.371 4.695 4.320 0.006 0.000 0.247 124 A C 1.131 178.705 177.584 -0.016 0.000 1.067 124 A CA 1.122 53.158 52.037 -0.002 0.000 0.757 124 A CB -0.155 18.843 19.000 -0.004 0.000 0.996 124 A HN 1.076 nan 8.150 nan 0.000 0.504 125 G N 1.010 109.806 108.800 -0.007 0.000 2.141 125 G HA2 -0.028 3.935 3.960 0.006 0.000 0.231 125 G HA3 -0.028 3.935 3.960 0.006 0.000 0.231 125 G C 0.322 175.214 174.900 -0.014 0.000 0.984 125 G CA 0.741 45.833 45.100 -0.014 0.000 0.660 125 G HN 1.886 nan 8.290 nan 0.000 0.525 126 T N -1.827 112.727 114.554 -0.001 0.000 2.821 126 T HA 0.616 4.970 4.350 0.006 0.000 0.306 126 T C 1.082 175.817 174.700 0.058 0.000 1.313 126 T CA 0.776 62.885 62.100 0.015 0.000 1.012 126 T CB 1.402 70.266 68.868 -0.006 0.000 1.298 126 T HN 0.248 nan 8.240 nan 0.000 0.502 127 S N 0.761 116.519 115.700 0.096 0.000 2.486 127 S HA 0.137 4.610 4.470 0.006 0.000 0.220 127 S C 0.708 175.460 174.600 0.255 0.000 1.011 127 S CA 0.075 58.397 58.200 0.202 0.000 0.921 127 S CB -0.038 63.292 63.200 0.217 0.000 0.785 127 S HN 0.651 nan 8.310 nan 0.000 0.517 128 K N 1.633 122.105 120.400 0.120 0.000 2.276 128 K HA 0.407 4.731 4.320 0.006 0.000 0.259 128 K C 0.525 176.956 176.600 -0.282 0.000 1.001 128 K CA -0.266 56.032 56.287 0.019 0.000 0.927 128 K CB 0.124 32.654 32.500 0.049 0.000 0.969 128 K HN 0.096 nan 8.250 nan 0.000 0.490 129 G N 0.606 109.029 108.800 -0.630 0.000 2.476 129 G HA2 0.277 4.241 3.960 0.006 0.000 0.286 129 G HA3 0.277 4.241 3.960 0.006 0.000 0.286 129 G C -1.507 173.325 174.900 -0.112 0.000 1.177 129 G CA -0.788 43.786 45.100 -0.876 0.000 0.870 129 G HN 0.700 nan 8.290 nan 0.000 0.528 130 W N 2.394 123.536 121.300 -0.264 0.000 3.439 130 W HA 0.432 5.096 4.660 0.005 0.000 0.323 130 W C -1.869 174.593 176.519 -0.095 0.000 1.174 130 W CA -0.795 56.467 57.345 -0.138 0.000 1.224 130 W CB 1.373 30.771 29.460 -0.103 0.000 1.348 130 W HN 0.321 nan 8.180 nan 0.000 0.498 131 L N 5.719 126.531 121.223 -0.685 0.000 2.255 131 L HA 0.217 4.560 4.340 0.006 0.000 0.289 131 L C 1.275 177.814 176.870 -0.551 0.000 1.046 131 L CA -0.295 54.262 54.840 -0.472 0.000 0.816 131 L CB 1.256 43.070 42.059 -0.407 0.000 1.197 131 L HN 0.373 nan 8.230 nan 0.000 0.427 132 T N -2.418 112.056 114.554 -0.132 0.000 2.903 132 T HA -0.052 4.301 4.350 0.006 0.000 0.314 132 T C 0.991 175.677 174.700 -0.023 0.000 1.078 132 T CA -0.540 61.590 62.100 0.050 0.000 1.114 132 T CB 1.078 70.009 68.868 0.104 0.000 0.987 132 T HN 0.623 nan 8.240 nan 0.000 0.548 133 D N 0.647 121.078 120.400 0.052 0.000 2.157 133 D HA -0.192 4.452 4.640 0.006 0.000 0.191 133 D C 1.888 178.203 176.300 0.025 0.000 1.004 133 D CA 1.852 55.870 54.000 0.028 0.000 0.854 133 D CB -0.141 40.698 40.800 0.065 0.000 0.936 133 D HN 0.817 nan 8.370 nan 0.000 0.446 134 E N -1.076 119.147 120.200 0.039 0.000 2.106 134 E HA -0.115 4.238 4.350 0.006 0.000 0.192 134 E C 2.047 178.692 176.600 0.076 0.000 0.984 134 E CA 1.279 57.709 56.400 0.050 0.000 0.806 134 E CB 0.027 29.744 29.700 0.028 0.000 0.750 134 E HN 0.339 nan 8.360 nan 0.000 0.458 135 T N 1.295 115.871 114.554 0.036 0.000 2.701 135 T HA -0.111 4.242 4.350 0.006 0.000 0.263 135 T C 2.004 176.777 174.700 0.122 0.000 1.040 135 T CA 0.890 63.028 62.100 0.064 0.000 1.147 135 T CB -0.198 68.664 68.868 -0.009 0.000 0.865 135 T HN 0.099 nan 8.240 nan 0.000 0.426 136 I N 1.079 121.659 120.570 0.017 0.000 2.151 136 I HA -0.227 3.946 4.170 0.006 0.000 0.243 136 I C 2.799 178.937 176.117 0.035 0.000 1.080 136 I CA 1.208 62.502 61.300 -0.011 0.000 1.339 136 I CB -0.480 37.468 38.000 -0.088 0.000 1.039 136 I HN 0.229 nan 8.210 nan 0.000 0.409 137 S N -0.200 115.531 115.700 0.052 0.000 2.370 137 S HA -0.273 4.200 4.470 0.006 0.000 0.226 137 S C 1.807 176.464 174.600 0.094 0.000 1.033 137 S CA 1.583 59.816 58.200 0.055 0.000 1.011 137 S CB -0.494 62.738 63.200 0.054 0.000 0.852 137 S HN 0.586 nan 8.310 nan 0.000 0.457 138 W N 1.105 122.381 121.300 -0.041 0.000 2.388 138 W HA 0.021 4.685 4.660 0.007 0.000 0.294 138 W C 1.668 178.154 176.519 -0.055 0.000 1.212 138 W CA 0.586 57.911 57.345 -0.035 0.000 1.271 138 W CB -0.414 29.035 29.460 -0.018 0.000 1.126 138 W HN 0.258 nan 8.180 nan 0.000 0.535 139 L N 1.240 122.540 121.223 0.128 0.000 2.017 139 L HA -0.203 4.141 4.340 0.006 0.000 0.208 139 L C 2.443 179.150 176.870 -0.271 0.000 1.073 139 L CA 2.509 57.287 54.840 -0.102 0.000 0.745 139 L CB -1.656 40.430 42.059 0.045 0.000 0.894 139 L HN 0.206 nan 8.230 nan 0.000 0.432 140 E N -0.924 119.177 120.200 -0.165 0.000 2.085 140 E HA -0.229 4.124 4.350 0.006 0.000 0.194 140 E C 2.161 178.603 176.600 -0.264 0.000 0.994 140 E CA 1.273 57.554 56.400 -0.198 0.000 0.801 140 E CB -0.064 29.634 29.700 -0.003 0.000 0.743 140 E HN 0.468 nan 8.360 nan 0.000 0.453 141 A N 0.685 123.376 122.820 -0.214 0.000 1.908 141 A HA -0.238 4.085 4.320 0.006 0.000 0.218 141 A C 2.148 179.556 177.584 -0.293 0.000 1.181 141 A CA 1.531 53.453 52.037 -0.190 0.000 0.627 141 A CB -0.494 18.402 19.000 -0.173 0.000 0.818 141 A HN 0.265 nan 8.150 nan 0.000 0.445 142 Q N -0.260 119.231 119.800 -0.515 0.000 2.084 142 Q HA -0.068 4.275 4.340 0.006 0.000 0.202 142 Q C 2.173 177.922 176.000 -0.419 0.000 0.978 142 Q CA 1.337 56.822 55.803 -0.530 0.000 0.844 142 Q CB -0.500 27.790 28.738 -0.747 0.000 0.898 142 Q HN 0.740 nan 8.270 nan 0.000 0.426 143 L N -0.947 119.954 121.223 -0.537 0.000 2.072 143 L HA -0.084 4.260 4.340 0.006 0.000 0.205 143 L C 2.264 178.748 176.870 -0.643 0.000 1.079 143 L CA 0.714 55.132 54.840 -0.703 0.000 0.752 143 L CB -0.426 40.911 42.059 -1.203 0.000 0.906 143 L HN 0.086 nan 8.230 nan 0.000 0.436 144 F N 1.107 120.650 119.950 -0.679 0.000 2.163 144 F HA -0.153 4.377 4.527 0.006 0.000 0.297 144 F C 2.207 177.939 175.800 -0.113 0.000 1.094 144 F CA 1.479 59.355 58.000 -0.208 0.000 1.290 144 F CB 0.085 39.060 39.000 -0.042 0.000 1.017 144 F HN -0.000 nan 8.300 nan 0.000 0.483 145 E N -0.749 119.401 120.200 -0.083 0.000 2.489 145 E HA 0.093 4.446 4.350 0.006 0.000 0.193 145 E C 1.901 178.410 176.600 -0.152 0.000 1.057 145 E CA 0.397 56.730 56.400 -0.111 0.000 0.866 145 E CB -0.017 29.666 29.700 -0.028 0.000 0.916 145 E HN 0.486 nan 8.360 nan 0.000 0.500 146 G N 0.135 108.824 108.800 -0.185 0.000 3.088 146 G HA2 0.259 4.223 3.960 0.006 0.000 0.217 146 G HA3 0.259 4.223 3.960 0.006 0.000 0.217 146 G C 0.945 175.772 174.900 -0.123 0.000 1.159 146 G CA 0.154 45.161 45.100 -0.155 0.000 0.760 146 G HN 0.392 nan 8.290 nan 0.000 0.550 147 G N 1.535 110.253 108.800 -0.136 0.000 2.614 147 G HA2 -0.407 3.556 3.960 0.006 0.000 0.303 147 G HA3 -0.407 3.556 3.960 0.006 0.000 0.303 147 G C 0.822 175.686 174.900 -0.059 0.000 1.270 147 G CA 1.121 46.162 45.100 -0.098 0.000 0.988 147 G HN 0.797 nan 8.290 nan 0.000 0.551 148 D N 0.325 120.701 120.400 -0.040 0.000 2.339 148 D HA 0.183 4.827 4.640 0.006 0.000 0.217 148 D C 1.008 177.301 176.300 -0.013 0.000 1.050 148 D CA 0.652 54.640 54.000 -0.020 0.000 0.856 148 D CB 0.172 40.964 40.800 -0.014 0.000 0.922 148 D HN 0.584 nan 8.370 nan 0.000 0.518 149 K N 1.721 122.109 120.400 -0.020 0.000 2.447 149 K HA 0.102 4.425 4.320 0.006 0.000 0.281 149 K C -2.181 174.411 176.600 -0.013 0.000 1.031 149 K CA -1.507 54.777 56.287 -0.005 0.000 1.019 149 K CB 0.538 33.034 32.500 -0.008 0.000 0.918 149 K HN 0.050 nan 8.250 nan 0.000 0.476 150 P HA 0.086 nan 4.420 nan 0.000 0.272 150 P C -1.479 175.797 177.300 -0.040 0.000 1.223 150 P CA -0.362 62.731 63.100 -0.012 0.000 0.784 150 P CB 1.203 32.915 31.700 0.021 0.000 0.923 151 A N 1.171 123.925 122.820 -0.109 0.000 2.386 151 A HA 0.691 5.014 4.320 0.006 0.000 0.311 151 A C -0.290 177.119 177.584 -0.291 0.000 1.068 151 A CA -0.462 51.478 52.037 -0.162 0.000 0.743 151 A CB 1.275 20.169 19.000 -0.177 0.000 1.258 151 A HN 0.570 nan 8.150 nan 0.000 0.429 152 T N 0.752 115.086 114.554 -0.367 0.000 2.824 152 T HA 0.681 5.035 4.350 0.006 0.000 0.282 152 T C -0.617 173.754 174.700 -0.550 0.000 0.993 152 T CA -0.422 61.313 62.100 -0.607 0.000 0.967 152 T CB 0.292 68.528 68.868 -1.055 0.000 0.960 152 T HN 0.449 nan 8.240 nan 0.000 0.441 153 I N 3.828 124.059 120.570 -0.566 0.000 2.385 153 I HA 0.440 4.613 4.170 0.006 0.000 0.294 153 I C -0.738 175.035 176.117 -0.574 0.000 0.988 153 I CA -0.956 60.093 61.300 -0.418 0.000 1.265 153 I CB 1.125 38.978 38.000 -0.244 0.000 1.388 153 I HN 0.601 nan 8.210 nan 0.000 0.480 154 F N 7.004 126.826 119.950 -0.215 0.000 2.444 154 F HA 0.617 5.147 4.527 0.006 0.000 0.342 154 F C 0.270 176.116 175.800 0.075 0.000 1.121 154 F CA -0.632 57.348 58.000 -0.034 0.000 0.997 154 F CB 1.425 40.385 39.000 -0.067 0.000 1.130 154 F HN 0.315 nan 8.300 nan 0.000 0.454 155 M N 0.725 120.488 119.600 0.272 0.000 2.622 155 M HA 0.464 4.947 4.480 0.006 0.000 0.276 155 M C -0.590 175.865 176.300 0.259 0.000 1.265 155 M CA -0.781 54.660 55.300 0.235 0.000 0.850 155 M CB 2.224 34.904 32.600 0.134 0.000 1.720 155 M HN 0.571 nan 8.290 nan 0.000 0.465 156 H N -0.002 119.156 119.070 0.146 0.000 2.343 156 H HA 0.247 4.807 4.556 0.006 0.000 0.303 156 H C -0.372 174.934 175.328 -0.036 0.000 1.068 156 H CA 1.850 57.929 56.048 0.052 0.000 1.359 156 H CB 0.190 29.922 29.762 -0.050 0.000 1.402 156 H HN 0.712 nan 8.280 nan 0.000 0.515 157 H N 0.654 119.687 119.070 -0.062 0.000 2.502 157 H HA 0.263 4.822 4.556 0.006 0.000 0.327 157 H C -2.258 173.045 175.328 -0.042 0.000 1.099 157 H CA -2.555 53.398 56.048 -0.159 0.000 1.323 157 H CB 0.774 30.432 29.762 -0.173 0.000 1.450 157 H HN 0.292 nan 8.280 nan 0.000 0.502 158 P HA -0.044 nan 4.420 nan 0.000 0.265 158 P C -1.953 175.376 177.300 0.049 0.000 1.193 158 P CA -1.096 62.050 63.100 0.076 0.000 0.765 158 P CB 0.574 32.336 31.700 0.103 0.000 0.823 159 P HA 0.049 nan 4.420 nan 0.000 0.249 159 P C -0.166 177.100 177.300 -0.058 0.000 1.229 159 P CA 0.761 63.828 63.100 -0.056 0.000 0.788 159 P CB 0.154 31.787 31.700 -0.112 0.000 1.072 160 L N -3.423 117.785 121.223 -0.026 0.000 2.465 160 L HA 0.779 5.123 4.340 0.006 0.000 0.257 160 L C -3.091 173.799 176.870 0.035 0.000 0.988 160 L CA -2.817 52.014 54.840 -0.015 0.000 0.827 160 L CB 1.970 43.990 42.059 -0.064 0.000 1.397 160 L HN -0.435 nan 8.230 nan 0.000 0.410 161 P HA 0.180 nan 4.420 nan 0.000 0.268 161 P C -0.112 177.238 177.300 0.084 0.000 1.205 161 P CA -0.079 63.056 63.100 0.059 0.000 0.771 161 P CB 1.260 32.988 31.700 0.048 0.000 0.858 162 L N 1.232 122.516 121.223 0.101 0.000 2.766 162 L HA 0.296 4.640 4.340 0.006 0.000 0.242 162 L C 1.593 178.613 176.870 0.251 0.000 1.136 162 L CA 0.441 55.385 54.840 0.173 0.000 0.933 162 L CB -0.165 42.016 42.059 0.204 0.000 1.241 162 L HN 0.710 nan 8.230 nan 0.000 0.522 163 G N 0.708 109.592 108.800 0.139 0.000 2.176 163 G HA2 -0.340 3.623 3.960 0.006 0.000 0.253 163 G HA3 -0.340 3.623 3.960 0.006 0.000 0.253 163 G C 0.148 174.931 174.900 -0.195 0.000 0.979 163 G CA 0.168 45.355 45.100 0.146 0.000 0.641 163 G HN 0.515 nan 8.290 nan 0.000 0.530 164 N N 0.514 118.972 118.700 -0.403 0.000 2.401 164 N HA 0.543 5.286 4.740 0.006 0.000 0.255 164 N C 1.676 176.975 175.510 -0.350 0.000 1.110 164 N CA 0.504 53.130 53.050 -0.707 0.000 0.949 164 N CB 0.518 38.679 38.487 -0.544 0.000 1.110 164 N HN 0.372 nan 8.380 nan 0.000 0.490 165 A N 3.332 125.958 122.820 -0.322 0.000 1.933 165 A HA -0.227 4.097 4.320 0.006 0.000 0.218 165 A C 2.020 179.528 177.584 -0.126 0.000 1.175 165 A CA 1.273 53.189 52.037 -0.201 0.000 0.628 165 A CB -0.470 18.433 19.000 -0.162 0.000 0.814 165 A HN 0.866 nan 8.150 nan 0.000 0.444 166 Q N -1.631 118.100 119.800 -0.115 0.000 2.079 166 Q HA -0.107 4.237 4.340 0.006 0.000 0.200 166 Q C 1.838 177.804 176.000 -0.057 0.000 0.974 166 Q CA 1.529 57.288 55.803 -0.073 0.000 0.840 166 Q CB -0.082 28.624 28.738 -0.052 0.000 0.898 166 Q HN 0.559 nan 8.270 nan 0.000 0.430 167 M N -0.176 119.378 119.600 -0.077 0.000 2.534 167 M HA 0.015 4.498 4.480 0.006 0.000 0.263 167 M C 1.081 177.403 176.300 0.035 0.000 1.152 167 M CA 0.617 55.892 55.300 -0.041 0.000 1.145 167 M CB -0.270 32.289 32.600 -0.069 0.000 1.333 167 M HN 0.090 nan 8.290 nan 0.000 0.477 168 D N 1.466 121.863 120.400 -0.006 0.000 2.104 168 D HA -0.115 4.529 4.640 0.006 0.000 0.194 168 D C -0.736 175.597 176.300 0.056 0.000 0.994 168 D CA 1.528 55.543 54.000 0.024 0.000 0.830 168 D CB -1.526 39.258 40.800 -0.026 0.000 0.959 168 D HN 0.260 nan 8.370 nan 0.000 0.452 169 P HA -0.062 nan 4.420 nan 0.000 0.225 169 P C 1.152 178.514 177.300 0.103 0.000 1.148 169 P CA 0.919 64.052 63.100 0.054 0.000 0.779 169 P CB -0.303 31.414 31.700 0.030 0.000 0.780 170 I N -5.049 115.620 120.570 0.166 0.000 3.816 170 I HA 0.533 4.706 4.170 0.006 0.000 0.334 170 I C 0.662 177.016 176.117 0.395 0.000 1.551 170 I CA -1.003 60.463 61.300 0.277 0.000 1.153 170 I CB 0.047 38.251 38.000 0.339 0.000 1.197 170 I HN -0.266 nan 8.210 nan 0.000 0.439 171 A N 0.759 123.735 122.820 0.260 0.000 2.251 171 A HA 0.284 4.607 4.320 0.006 0.000 0.278 171 A C 0.283 177.925 177.584 0.097 0.000 1.206 171 A CA -0.298 51.874 52.037 0.224 0.000 0.822 171 A CB 0.258 19.352 19.000 0.156 0.000 1.187 171 A HN 0.582 nan 8.150 nan 0.000 0.504 172 C N 0.382 119.713 119.300 0.051 0.000 2.663 172 C HA 0.140 4.603 4.460 0.006 0.000 0.398 172 C C 1.700 176.697 174.990 0.012 0.000 1.356 172 C CA 0.210 59.203 59.018 -0.042 0.000 1.629 172 C CB -1.885 25.827 27.740 -0.048 0.000 2.402 172 C HN 1.002 nan 8.230 nan 0.000 0.598 173 E N 3.202 123.449 120.200 0.079 0.000 2.110 173 E HA -0.194 4.160 4.350 0.006 0.000 0.193 173 E C 1.288 177.992 176.600 0.172 0.000 0.988 173 E CA 1.668 58.177 56.400 0.183 0.000 0.804 173 E CB 0.028 29.925 29.700 0.328 0.000 0.745 173 E HN 0.978 nan 8.360 nan 0.000 0.458 174 N N -1.495 117.169 118.700 -0.060 0.000 2.380 174 N HA 0.141 4.884 4.740 0.006 0.000 0.255 174 N C 1.330 176.577 175.510 -0.438 0.000 1.158 174 N CA 0.176 53.036 53.050 -0.316 0.000 0.878 174 N CB 0.902 38.903 38.487 -0.810 0.000 1.138 174 N HN 0.021 nan 8.380 nan 0.000 0.509 175 G N 1.679 110.372 108.800 -0.178 0.000 2.462 175 G HA2 -0.351 3.612 3.960 0.006 0.000 0.220 175 G HA3 -0.351 3.612 3.960 0.006 0.000 0.220 175 G C 1.406 176.191 174.900 -0.193 0.000 1.121 175 G CA 1.065 46.063 45.100 -0.170 0.000 0.758 175 G HN 0.724 nan 8.290 nan 0.000 0.559 176 H N 0.317 119.303 119.070 -0.139 0.000 2.489 176 H HA 0.048 4.608 4.556 0.006 0.000 0.295 176 H C 2.136 177.388 175.328 -0.126 0.000 1.082 176 H CA 1.056 57.023 56.048 -0.134 0.000 1.295 176 H CB -0.220 29.492 29.762 -0.083 0.000 1.380 176 H HN 0.189 nan 8.280 nan 0.000 0.548 177 R N 0.515 120.647 120.500 -0.613 0.000 2.115 177 R HA -0.030 4.313 4.340 0.006 0.000 0.230 177 R C 2.459 178.625 176.300 -0.223 0.000 1.111 177 R CA 0.573 56.436 56.100 -0.396 0.000 0.976 177 R CB -0.789 29.231 30.300 -0.466 0.000 0.870 177 R HN 0.348 nan 8.270 nan 0.000 0.445 178 L N 0.418 121.506 121.223 -0.224 0.000 2.131 178 L HA -0.004 4.339 4.340 0.006 0.000 0.206 178 L C 1.833 178.621 176.870 -0.137 0.000 1.087 178 L CA 1.262 56.009 54.840 -0.154 0.000 0.767 178 L CB -0.571 41.394 42.059 -0.157 0.000 0.917 178 L HN -0.038 nan 8.230 nan 0.000 0.441 179 L N 0.340 121.442 121.223 -0.200 0.000 2.081 179 L HA -0.176 4.168 4.340 0.006 0.000 0.212 179 L C 2.700 179.532 176.870 -0.064 0.000 1.080 179 L CA 2.004 56.681 54.840 -0.272 0.000 0.754 179 L CB -1.699 40.074 42.059 -0.477 0.000 0.893 179 L HN 0.384 nan 8.230 nan 0.000 0.433 180 A N -1.499 121.301 122.820 -0.034 0.000 1.972 180 A HA -0.157 4.166 4.320 0.006 0.000 0.219 180 A C 2.159 179.762 177.584 0.032 0.000 1.169 180 A CA 1.289 53.335 52.037 0.016 0.000 0.635 180 A CB -0.532 18.468 19.000 -0.001 0.000 0.810 180 A HN 0.314 nan 8.150 nan 0.000 0.446 181 L N -0.289 120.962 121.223 0.046 0.000 2.156 181 L HA -0.095 4.249 4.340 0.006 0.000 0.208 181 L C 2.749 179.728 176.870 0.182 0.000 1.095 181 L CA 1.821 56.760 54.840 0.165 0.000 0.770 181 L CB -0.716 41.420 42.059 0.128 0.000 0.914 181 L HN 0.417 nan 8.230 nan 0.000 0.439 182 V N -2.575 117.394 119.914 0.092 0.000 2.515 182 V HA -0.197 3.926 4.120 0.006 0.000 0.250 182 V C 2.107 178.264 176.094 0.105 0.000 1.058 182 V CA 1.440 63.801 62.300 0.102 0.000 1.064 182 V CB -0.481 31.397 31.823 0.091 0.000 0.675 182 V HN 0.497 nan 8.190 nan 0.000 0.461 183 E N 0.058 120.323 120.200 0.108 0.000 2.077 183 E HA -0.190 4.163 4.350 0.006 0.000 0.193 183 E C 2.370 178.939 176.600 -0.052 0.000 0.989 183 E CA 1.408 57.837 56.400 0.049 0.000 0.800 183 E CB -0.124 29.617 29.700 0.069 0.000 0.746 183 E HN 0.387 nan 8.360 nan 0.000 0.452 184 R N -0.451 119.970 120.500 -0.132 0.000 2.200 184 R HA 0.091 4.435 4.340 0.006 0.000 0.208 184 R C -0.059 175.909 176.300 -0.553 0.000 1.033 184 R CA 0.552 56.421 56.100 -0.386 0.000 1.000 184 R CB 0.192 30.157 30.300 -0.557 0.000 0.906 184 R HN 0.016 nan 8.270 nan 0.000 0.462 185 F N 0.280 120.228 119.950 -0.004 0.000 2.359 185 F HA 0.331 4.862 4.527 0.006 0.000 0.370 185 F C -1.518 174.261 175.800 -0.035 0.000 1.077 185 F CA -2.446 55.542 58.000 -0.019 0.000 1.136 185 F CB 2.020 41.004 39.000 -0.027 0.000 1.387 185 F HN -0.101 nan 8.300 nan 0.000 0.468 186 P HA -0.171 nan 4.420 nan 0.000 0.221 186 P C 1.475 178.796 177.300 0.034 0.000 1.145 186 P CA 1.220 64.344 63.100 0.040 0.000 0.795 186 P CB 0.069 31.777 31.700 0.013 0.000 0.775 187 S N -1.428 114.306 115.700 0.056 0.000 2.515 187 S HA -0.044 4.429 4.470 0.006 0.000 0.231 187 S C 0.818 175.394 174.600 -0.040 0.000 0.987 187 S CA 0.041 58.243 58.200 0.004 0.000 0.936 187 S CB -0.987 62.209 63.200 -0.007 0.000 0.766 187 S HN 0.033 nan 8.310 nan 0.000 0.528 188 L N 3.456 124.664 121.223 -0.025 0.000 2.295 188 L HA 0.454 4.798 4.340 0.006 0.000 0.288 188 L C 0.727 177.524 176.870 -0.121 0.000 1.079 188 L CA 0.511 55.296 54.840 -0.092 0.000 0.830 188 L CB 0.691 42.715 42.059 -0.057 0.000 1.200 188 L HN 0.336 nan 8.230 nan 0.000 0.438 189 T N 0.866 115.300 114.554 -0.199 0.000 3.016 189 T HA 0.437 4.791 4.350 0.006 0.000 0.271 189 T C 0.631 175.120 174.700 -0.352 0.000 0.968 189 T CA -0.423 61.552 62.100 -0.209 0.000 0.891 189 T CB 0.210 68.988 68.868 -0.151 0.000 1.149 189 T HN 0.366 nan 8.240 nan 0.000 0.524 190 R N 0.779 120.967 120.500 -0.520 0.000 2.621 190 R HA 0.658 5.001 4.340 0.006 0.000 0.284 190 R C -1.586 174.225 176.300 -0.815 0.000 0.998 190 R CA -0.767 54.840 56.100 -0.822 0.000 0.895 190 R CB 1.962 31.554 30.300 -1.181 0.000 1.195 190 R HN 0.340 nan 8.270 nan 0.000 0.450 191 I N 3.424 123.471 120.570 -0.873 0.000 2.468 191 I HA 0.411 4.585 4.170 0.006 0.000 0.285 191 I C -0.787 174.874 176.117 -0.760 0.000 1.039 191 I CA -0.548 60.349 61.300 -0.671 0.000 1.074 191 I CB 1.358 39.137 38.000 -0.368 0.000 1.228 191 I HN 0.329 nan 8.210 nan 0.000 0.436 192 F N 4.570 124.326 119.950 -0.322 0.000 2.480 192 F HA 0.652 5.182 4.527 0.006 0.000 0.329 192 F C 0.108 175.971 175.800 0.105 0.000 1.091 192 F CA -0.556 57.407 58.000 -0.063 0.000 0.972 192 F CB 1.742 40.764 39.000 0.036 0.000 1.150 192 F HN 0.363 nan 8.300 nan 0.000 0.467 193 C N 1.001 120.507 119.300 0.343 0.000 2.994 193 C HA 0.829 5.292 4.460 0.006 0.000 0.304 193 C C 0.802 175.889 174.990 0.162 0.000 1.273 193 C CA -0.823 58.320 59.018 0.208 0.000 1.537 193 C CB 1.179 28.974 27.740 0.092 0.000 2.001 193 C HN 1.042 nan 8.230 nan 0.000 0.471 194 G N -0.535 108.289 108.800 0.040 0.000 3.182 194 G HA2 0.468 4.431 3.960 0.006 0.000 0.167 194 G HA3 0.468 4.431 3.960 0.006 0.000 0.167 194 G C 0.438 175.221 174.900 -0.196 0.000 1.537 194 G CA 1.230 46.291 45.100 -0.065 0.000 1.046 194 G HN 1.114 nan 8.290 nan 0.000 0.580 195 H N -1.305 117.464 119.070 -0.502 0.000 4.844 195 H HA -0.213 4.346 4.556 0.005 0.000 0.071 195 H C 1.884 177.267 175.328 0.092 0.000 0.589 195 H CA 2.359 58.213 56.048 -0.324 0.000 1.006 195 H CB -1.279 28.159 29.762 -0.539 0.000 0.443 195 H HN 0.386 nan 8.280 nan 0.000 0.779 196 N N 1.146 119.872 118.700 0.043 0.000 2.409 196 N HA -0.007 4.736 4.740 0.006 0.000 0.179 196 N C -0.245 175.374 175.510 0.180 0.000 1.032 196 N CA 1.137 54.225 53.050 0.063 0.000 0.898 196 N CB -0.114 38.422 38.487 0.081 0.000 0.971 196 N HN 0.683 nan 8.380 nan 0.000 0.441 197 H N -1.019 118.024 119.070 -0.044 0.000 2.677 197 H HA -0.153 4.406 4.556 0.005 0.000 0.321 197 H C -0.562 174.755 175.328 -0.018 0.000 1.171 197 H CA 0.754 56.764 56.048 -0.064 0.000 1.139 197 H CB -1.550 28.126 29.762 -0.144 0.000 1.515 197 H HN 0.149 nan 8.280 nan 0.000 0.423 198 S N 0.371 116.128 115.700 0.094 0.000 2.560 198 S HA 0.306 4.779 4.470 0.006 0.000 0.283 198 S C -0.717 173.927 174.600 0.074 0.000 1.141 198 S CA -0.907 57.350 58.200 0.095 0.000 0.902 198 S CB 1.670 64.957 63.200 0.145 0.000 1.104 198 S HN 0.359 nan 8.310 nan 0.000 0.454 199 L N 4.854 126.110 121.223 0.056 0.000 2.433 199 L HA 0.548 4.891 4.340 0.006 0.000 0.284 199 L C 0.120 177.030 176.870 0.068 0.000 1.120 199 L CA 0.566 55.439 54.840 0.056 0.000 0.879 199 L CB 0.482 42.563 42.059 0.036 0.000 1.232 199 L HN 0.787 nan 8.230 nan 0.000 0.454 200 T N 4.931 119.540 114.554 0.092 0.000 2.881 200 T HA 0.651 5.005 4.350 0.006 0.000 0.290 200 T C -0.525 174.229 174.700 0.090 0.000 1.000 200 T CA -0.892 61.261 62.100 0.089 0.000 0.978 200 T CB 1.212 70.171 68.868 0.150 0.000 0.997 200 T HN 0.551 nan 8.240 nan 0.000 0.443 201 M N 2.445 122.084 119.600 0.066 0.000 2.530 201 M HA 0.816 5.299 4.480 0.006 0.000 0.307 201 M C -0.782 175.546 176.300 0.046 0.000 1.161 201 M CA -0.703 54.634 55.300 0.062 0.000 0.903 201 M CB 2.335 34.978 32.600 0.072 0.000 1.711 201 M HN 0.618 nan 8.290 nan 0.000 0.451 202 T N 0.355 114.930 114.554 0.035 0.000 2.792 202 T HA 0.442 4.795 4.350 0.006 0.000 0.303 202 T C -2.080 172.635 174.700 0.025 0.000 1.310 202 T CA -0.451 61.672 62.100 0.039 0.000 1.007 202 T CB 2.546 71.451 68.868 0.062 0.000 1.335 202 T HN 0.875 nan 8.240 nan 0.000 0.504 203 Q N 1.353 121.175 119.800 0.037 0.000 2.340 203 Q HA 0.647 4.990 4.340 0.006 0.000 0.268 203 Q C -2.155 173.896 176.000 0.085 0.000 1.031 203 Q CA -0.709 55.113 55.803 0.031 0.000 0.804 203 Q CB 1.570 30.310 28.738 0.002 0.000 1.286 203 Q HN 0.685 nan 8.270 nan 0.000 0.448 204 Y N 5.491 125.759 120.300 -0.053 0.000 2.326 204 Y HA 0.461 5.015 4.550 0.006 0.000 0.329 204 Y C -0.121 175.750 175.900 -0.048 0.000 0.973 204 Y CA -0.404 57.671 58.100 -0.043 0.000 1.162 204 Y CB 0.653 39.088 38.460 -0.042 0.000 1.147 204 Y HN 0.852 nan 8.280 nan 0.000 0.456 205 R N 1.485 121.814 120.500 -0.285 0.000 3.853 205 R HA -0.318 4.025 4.340 0.006 0.000 0.440 205 R C 1.051 177.311 176.300 -0.066 0.000 0.241 205 R CA 1.917 57.919 56.100 -0.164 0.000 1.395 205 R CB -1.297 28.937 30.300 -0.110 0.000 0.984 205 R HN 0.826 nan 8.270 nan 0.000 0.570 206 Q N 1.257 121.035 119.800 -0.037 0.000 2.451 206 Q HA 0.449 4.793 4.340 0.006 0.000 0.206 206 Q C 0.456 176.427 176.000 -0.048 0.000 0.947 206 Q CA 1.177 56.958 55.803 -0.036 0.000 0.937 206 Q CB 0.175 28.894 28.738 -0.031 0.000 1.025 206 Q HN 0.572 nan 8.270 nan 0.000 0.511 207 A N 1.738 124.537 122.820 -0.034 0.000 2.320 207 A HA 0.486 4.810 4.320 0.006 0.000 0.287 207 A C -0.533 176.991 177.584 -0.100 0.000 1.181 207 A CA -0.717 51.265 52.037 -0.091 0.000 0.831 207 A CB 0.233 19.183 19.000 -0.082 0.000 1.102 207 A HN 0.310 nan 8.150 nan 0.000 0.513 208 L N 4.354 125.472 121.223 -0.177 0.000 2.305 208 L HA 0.625 4.968 4.340 0.006 0.000 0.281 208 L C -0.616 176.060 176.870 -0.324 0.000 1.085 208 L CA -0.235 54.496 54.840 -0.181 0.000 0.813 208 L CB -0.092 41.887 42.059 -0.133 0.000 1.157 208 L HN 0.546 nan 8.230 nan 0.000 0.436 209 I N 4.400 124.842 120.570 -0.215 0.000 2.447 209 I HA 0.404 4.577 4.170 0.006 0.000 0.287 209 I C -0.321 175.725 176.117 -0.119 0.000 1.023 209 I CA -0.307 60.852 61.300 -0.236 0.000 1.083 209 I CB 1.831 39.752 38.000 -0.132 0.000 1.245 209 I HN 0.693 nan 8.210 nan 0.000 0.434 210 S N 3.685 119.323 115.700 -0.103 0.000 2.547 210 S HA 0.631 5.105 4.470 0.006 0.000 0.281 210 S C -0.337 174.367 174.600 0.173 0.000 1.118 210 S CA -0.495 57.767 58.200 0.103 0.000 0.947 210 S CB 1.638 65.003 63.200 0.276 0.000 1.053 210 S HN 0.714 nan 8.310 nan 0.000 0.482 211 T N 2.150 116.789 114.554 0.142 0.000 2.918 211 T HA 0.734 5.087 4.350 0.006 0.000 0.283 211 T C -0.376 174.388 174.700 0.107 0.000 1.001 211 T CA -0.620 61.557 62.100 0.129 0.000 1.041 211 T CB 0.635 69.563 68.868 0.101 0.000 1.028 211 T HN 0.330 nan 8.240 nan 0.000 0.511 212 L N 2.235 123.484 121.223 0.044 0.000 2.334 212 L HA 0.564 4.908 4.340 0.006 0.000 0.272 212 L C -2.265 174.574 176.870 -0.053 0.000 1.020 212 L CA -2.359 52.456 54.840 -0.042 0.000 0.812 212 L CB 1.418 43.370 42.059 -0.178 0.000 1.264 212 L HN 0.529 nan 8.230 nan 0.000 0.439 213 P HA 0.136 nan 4.420 nan 0.000 0.270 213 P C -0.263 176.958 177.300 -0.133 0.000 1.223 213 P CA -0.256 62.809 63.100 -0.057 0.000 0.785 213 P CB 0.435 32.110 31.700 -0.041 0.000 0.923 214 G N -0.047 108.648 108.800 -0.174 0.000 2.572 214 G HA2 0.268 4.231 3.960 0.006 0.000 0.261 214 G HA3 0.268 4.231 3.960 0.006 0.000 0.261 214 G C 1.061 175.894 174.900 -0.112 0.000 1.197 214 G CA -0.125 44.831 45.100 -0.241 0.000 0.870 214 G HN 0.522 nan 8.290 nan 0.000 0.548 215 T N -2.243 112.252 114.554 -0.097 0.000 3.023 215 T HA 0.001 4.354 4.350 0.006 0.000 0.266 215 T C 1.532 176.209 174.700 -0.038 0.000 1.093 215 T CA 1.356 63.419 62.100 -0.062 0.000 1.129 215 T CB -0.016 68.808 68.868 -0.073 0.000 0.899 215 T HN 0.173 nan 8.240 nan 0.000 0.491 216 V N 0.986 120.893 119.914 -0.012 0.000 4.535 216 V HA 0.266 4.389 4.120 0.006 0.000 0.173 216 V C 0.837 177.000 176.094 0.114 0.000 1.036 216 V CA -0.273 62.056 62.300 0.048 0.000 1.412 216 V CB -0.517 31.331 31.823 0.043 0.000 1.991 216 V HN 0.646 nan 8.190 nan 0.000 0.469 217 H N 1.814 120.884 119.070 -0.001 0.000 2.505 217 H HA 0.634 5.194 4.556 0.006 0.000 0.351 217 H C -1.109 174.318 175.328 0.165 0.000 1.151 217 H CA -0.594 55.493 56.048 0.065 0.000 1.339 217 H CB 0.876 30.643 29.762 0.008 0.000 1.483 217 H HN 0.344 nan 8.280 nan 0.000 0.558 218 Q N 1.354 121.226 119.800 0.119 0.000 2.351 218 Q HA 0.436 4.779 4.340 0.006 0.000 0.273 218 Q C -0.394 175.656 176.000 0.084 0.000 1.077 218 Q CA -1.208 54.646 55.803 0.086 0.000 0.843 218 Q CB 3.078 31.871 28.738 0.091 0.000 1.367 218 Q HN 0.576 nan 8.270 nan 0.000 0.449 219 V N 0.823 120.776 119.914 0.065 0.000 2.448 219 V HA 0.603 4.727 4.120 0.006 0.000 0.295 219 V C -2.499 173.660 176.094 0.109 0.000 1.025 219 V CA -2.107 60.239 62.300 0.078 0.000 0.859 219 V CB 1.779 33.606 31.823 0.007 0.000 0.988 219 V HN 0.588 nan 8.190 nan 0.000 0.431 220 P HA 0.167 nan 4.420 nan 0.000 0.274 220 P C -1.330 176.075 177.300 0.175 0.000 1.237 220 P CA -0.101 63.070 63.100 0.119 0.000 0.793 220 P CB 0.537 32.267 31.700 0.051 0.000 0.977 221 Y N 1.506 121.840 120.300 0.057 0.000 2.365 221 Y HA 0.355 4.908 4.550 0.006 0.000 0.340 221 Y C -0.563 175.386 175.900 0.081 0.000 1.016 221 Y CA -0.250 57.892 58.100 0.071 0.000 1.196 221 Y CB 0.372 38.872 38.460 0.066 0.000 1.167 221 Y HN 0.343 nan 8.280 nan 0.000 0.509 222 C N 6.044 125.385 119.300 0.068 0.000 2.507 222 C HA 0.213 4.676 4.460 0.006 0.000 0.319 222 C C 1.242 176.233 174.990 0.003 0.000 1.208 222 C CA -0.600 58.495 59.018 0.128 0.000 1.619 222 C CB 1.238 29.055 27.740 0.128 0.000 2.230 222 C HN 0.969 nan 8.230 nan 0.000 0.492 223 H N 0.715 119.826 119.070 0.068 0.000 2.431 223 H HA 0.070 4.629 4.556 0.006 0.000 0.295 223 H C 1.715 177.052 175.328 0.015 0.000 1.038 223 H CA 1.692 57.765 56.048 0.042 0.000 1.360 223 H CB 0.533 30.385 29.762 0.150 0.000 1.433 223 H HN 0.789 nan 8.280 nan 0.000 0.536 224 A N -0.155 122.715 122.820 0.084 0.000 2.055 224 A HA 0.063 4.386 4.320 0.006 0.000 0.205 224 A C 0.463 178.055 177.584 0.014 0.000 1.235 224 A CA -0.069 51.990 52.037 0.036 0.000 0.822 224 A CB 0.369 19.426 19.000 0.094 0.000 0.903 224 A HN 0.221 nan 8.150 nan 0.000 0.473 225 D N 0.754 121.181 120.400 0.046 0.000 2.317 225 D HA 0.298 4.942 4.640 0.006 0.000 0.252 225 D C 1.186 177.487 176.300 0.001 0.000 1.174 225 D CA 0.860 54.891 54.000 0.052 0.000 0.866 225 D CB 1.362 42.252 40.800 0.149 0.000 1.127 225 D HN 0.247 nan 8.370 nan 0.000 0.467 226 T N -0.344 114.184 114.554 -0.043 0.000 3.060 226 T HA 0.060 4.413 4.350 0.006 0.000 0.249 226 T C 0.379 174.993 174.700 -0.144 0.000 1.079 226 T CA -0.531 61.522 62.100 -0.078 0.000 1.013 226 T CB -0.050 68.779 68.868 -0.065 0.000 0.975 226 T HN 0.171 nan 8.240 nan 0.000 0.518 227 D N 4.642 124.907 120.400 -0.226 0.000 2.772 227 D HA 0.041 4.685 4.640 0.006 0.000 0.227 227 D C -2.091 173.878 176.300 -0.552 0.000 1.114 227 D CA -0.881 52.841 54.000 -0.463 0.000 0.832 227 D CB 0.775 41.105 40.800 -0.783 0.000 1.154 227 D HN 0.260 nan 8.370 nan 0.000 0.514 228 P HA 0.015 nan 4.420 nan 0.000 0.237 228 P C -0.817 176.395 177.300 -0.146 0.000 1.788 228 P CA -0.288 62.697 63.100 -0.191 0.000 1.061 228 P CB -0.521 31.125 31.700 -0.091 0.000 1.967 229 Y N 2.589 122.887 120.300 -0.003 0.000 2.411 229 Y HA 0.207 4.761 4.550 0.005 0.000 0.333 229 Y C 1.109 177.041 175.900 0.053 0.000 1.186 229 Y CA 0.222 58.298 58.100 -0.040 0.000 1.381 229 Y CB 0.148 38.580 38.460 -0.046 0.000 1.273 229 Y HN 0.332 nan 8.280 nan 0.000 0.546 230 Y N -0.408 120.009 120.300 0.195 0.000 2.581 230 Y HA 0.770 5.324 4.550 0.007 0.000 0.345 230 Y C -1.402 174.592 175.900 0.157 0.000 1.036 230 Y CA -1.815 56.372 58.100 0.145 0.000 1.042 230 Y CB 1.676 40.240 38.460 0.174 0.000 1.289 230 Y HN 0.548 nan 8.280 nan 0.000 0.471 231 D N 0.282 120.823 120.400 0.235 0.000 2.652 231 D HA 0.388 5.031 4.640 0.006 0.000 0.285 231 D C -1.309 175.140 176.300 0.247 0.000 1.173 231 D CA -0.788 53.302 54.000 0.149 0.000 0.981 231 D CB 1.431 42.258 40.800 0.046 0.000 1.440 231 D HN 0.668 nan 8.370 nan 0.000 0.485 232 L N 1.087 122.421 121.223 0.185 0.000 3.084 232 L HA 0.311 4.655 4.340 0.006 0.000 0.238 232 L C 0.211 177.144 176.870 0.105 0.000 1.327 232 L CA -0.503 54.436 54.840 0.164 0.000 1.094 232 L CB -0.240 41.919 42.059 0.167 0.000 1.477 232 L HN 0.490 nan 8.230 nan 0.000 0.514 233 S N -0.934 114.819 115.700 0.088 0.000 2.584 233 S HA 0.362 4.835 4.470 0.006 0.000 0.270 233 S C -2.366 172.263 174.600 0.048 0.000 1.346 233 S CA -1.193 57.041 58.200 0.057 0.000 1.018 233 S CB 0.148 63.374 63.200 0.043 0.000 0.899 233 S HN 0.039 nan 8.310 nan 0.000 0.542 234 P HA 0.241 nan 4.420 nan 0.000 0.262 234 P C -0.626 176.679 177.300 0.008 0.000 1.182 234 P CA 0.233 63.344 63.100 0.018 0.000 0.761 234 P CB 0.110 31.813 31.700 0.006 0.000 0.795 235 A N 3.210 126.030 122.820 -0.001 0.000 2.302 235 A HA 0.695 5.019 4.320 0.006 0.000 0.285 235 A C 0.218 177.787 177.584 -0.025 0.000 1.105 235 A CA 0.109 52.138 52.037 -0.012 0.000 0.816 235 A CB 0.354 19.345 19.000 -0.015 0.000 1.067 235 A HN 0.600 nan 8.150 nan 0.000 0.489 236 S N -0.894 114.789 115.700 -0.028 0.000 2.636 236 S HA 0.684 5.157 4.470 0.006 0.000 0.268 236 S C -0.371 174.209 174.600 -0.032 0.000 1.159 236 S CA -0.174 58.011 58.200 -0.025 0.000 0.815 236 S CB 0.554 63.734 63.200 -0.033 0.000 1.130 236 S HN 2.174 nan 8.310 nan 0.000 0.471 237 C N 0.196 119.487 119.300 -0.016 0.000 3.161 237 C HA 0.930 5.394 4.460 0.006 0.000 0.330 237 C C -1.207 173.701 174.990 -0.138 0.000 1.396 237 C CA -0.890 58.081 59.018 -0.079 0.000 1.536 237 C CB 0.188 27.893 27.740 -0.058 0.000 1.978 237 C HN 0.878 nan 8.230 nan 0.000 0.454 238 L N 2.007 123.075 121.223 -0.259 0.000 2.296 238 L HA 0.640 4.983 4.340 0.006 0.000 0.286 238 L C -0.171 176.342 176.870 -0.596 0.000 1.023 238 L CA -0.496 54.086 54.840 -0.429 0.000 0.812 238 L CB 1.510 43.262 42.059 -0.513 0.000 1.223 238 L HN 0.682 nan 8.230 nan 0.000 0.421 239 M N 3.929 123.052 119.600 -0.796 0.000 2.157 239 M HA 0.324 4.808 4.480 0.006 0.000 0.354 239 M C -0.736 175.010 176.300 -0.924 0.000 1.170 239 M CA -0.289 54.459 55.300 -0.920 0.000 1.060 239 M CB 0.719 32.532 32.600 -1.311 0.000 1.615 239 M HN 0.509 nan 8.290 nan 0.000 0.460 240 H N 1.727 120.549 119.070 -0.414 0.000 2.504 240 H HA 0.574 5.133 4.556 0.005 0.000 0.322 240 H C -0.435 174.551 175.328 -0.570 0.000 1.055 240 H CA -0.516 55.258 56.048 -0.457 0.000 1.231 240 H CB 1.712 31.258 29.762 -0.360 0.000 1.417 240 H HN 0.493 nan 8.280 nan 0.000 0.472 241 R N 2.376 122.629 120.500 -0.412 0.000 2.621 241 R HA 0.235 4.579 4.340 0.006 0.000 0.292 241 R C -1.118 174.959 176.300 -0.372 0.000 0.969 241 R CA -1.114 54.798 56.100 -0.314 0.000 0.887 241 R CB 1.507 31.783 30.300 -0.041 0.000 1.180 241 R HN 0.532 nan 8.270 nan 0.000 0.450 242 Q N 2.728 122.342 119.800 -0.310 0.000 2.314 242 Q HA 0.261 4.605 4.340 0.006 0.000 0.257 242 Q C -1.417 174.550 176.000 -0.054 0.000 0.975 242 Q CA -0.159 55.548 55.803 -0.161 0.000 0.933 242 Q CB 1.416 30.091 28.738 -0.104 0.000 1.195 242 Q HN 0.363 nan 8.270 nan 0.000 0.426 243 V N 5.744 125.655 119.914 -0.005 0.000 2.266 243 V HA 0.581 4.705 4.120 0.006 0.000 0.271 243 V C 0.981 177.096 176.094 0.036 0.000 1.032 243 V CA 0.214 62.523 62.300 0.016 0.000 0.806 243 V CB 0.005 31.842 31.823 0.022 0.000 1.052 243 V HN 1.047 nan 8.190 nan 0.000 0.449 244 G N 4.733 113.553 108.800 0.034 0.000 2.629 244 G HA2 -0.366 3.598 3.960 0.006 0.000 0.313 244 G HA3 -0.366 3.598 3.960 0.006 0.000 0.313 244 G C 0.781 175.716 174.900 0.059 0.000 1.217 244 G CA 0.918 46.043 45.100 0.042 0.000 0.994 244 G HN 0.622 nan 8.290 nan 0.000 0.549 245 E N 0.862 121.100 120.200 0.062 0.000 2.435 245 E HA 0.183 4.536 4.350 0.006 0.000 0.195 245 E C 1.010 177.674 176.600 0.106 0.000 1.029 245 E CA 0.512 56.957 56.400 0.076 0.000 0.865 245 E CB 0.091 29.826 29.700 0.060 0.000 0.833 245 E HN 0.383 nan 8.360 nan 0.000 0.510 246 Q N -0.065 119.800 119.800 0.109 0.000 2.278 246 Q HA 0.098 4.441 4.340 0.006 0.000 0.257 246 Q C -0.738 175.387 176.000 0.207 0.000 0.928 246 Q CA -0.335 55.558 55.803 0.150 0.000 0.932 246 Q CB 0.721 29.529 28.738 0.116 0.000 1.221 246 Q HN 0.267 nan 8.270 nan 0.000 0.434 247 W N 5.247 126.592 121.300 0.075 0.000 2.358 247 W HA 0.357 5.020 4.660 0.005 0.000 0.307 247 W C -1.401 175.202 176.519 0.140 0.000 1.203 247 W CA -0.462 56.946 57.345 0.105 0.000 1.279 247 W CB 0.600 30.123 29.460 0.105 0.000 1.264 247 W HN 0.232 nan 8.180 nan 0.000 0.474 248 V N 5.955 125.985 119.914 0.194 0.000 2.495 248 V HA 0.367 4.491 4.120 0.006 0.000 0.298 248 V C -0.075 176.163 176.094 0.241 0.000 1.031 248 V CA -0.656 61.794 62.300 0.251 0.000 0.871 248 V CB 1.753 33.672 31.823 0.160 0.000 0.988 248 V HN 0.478 nan 8.190 nan 0.000 0.432 249 S N 4.059 119.963 115.700 0.340 0.000 2.478 249 S HA 0.773 5.246 4.470 0.006 0.000 0.312 249 S C -1.083 173.607 174.600 0.151 0.000 1.094 249 S CA -0.549 57.760 58.200 0.182 0.000 1.081 249 S CB 1.080 64.476 63.200 0.326 0.000 1.007 249 S HN 0.716 nan 8.310 nan 0.000 0.475 250 Y N 0.325 120.595 120.300 -0.050 0.000 2.499 250 Y HA 0.643 5.196 4.550 0.006 0.000 0.347 250 Y C -0.391 175.481 175.900 -0.046 0.000 0.987 250 Y CA -1.307 56.776 58.100 -0.028 0.000 1.044 250 Y CB 0.915 39.365 38.460 -0.015 0.000 1.245 250 Y HN 0.526 nan 8.280 nan 0.000 0.461 251 Q N 3.396 123.270 119.800 0.123 0.000 2.288 251 Q HA 0.133 4.476 4.340 0.006 0.000 0.258 251 Q C -1.261 174.816 176.000 0.129 0.000 0.957 251 Q CA -0.422 55.407 55.803 0.043 0.000 0.919 251 Q CB 0.532 29.285 28.738 0.025 0.000 1.185 251 Q HN 0.910 nan 8.270 nan 0.000 0.408 252 H N 3.173 122.227 119.070 -0.028 0.000 2.551 252 H HA 0.197 4.756 4.556 0.005 0.000 0.321 252 H C -1.129 174.201 175.328 0.004 0.000 1.028 252 H CA -0.323 55.739 56.048 0.022 0.000 1.215 252 H CB 1.619 31.371 29.762 -0.017 0.000 1.414 252 H HN 0.667 nan 8.280 nan 0.000 0.480 253 S N 4.314 119.818 115.700 -0.326 0.000 2.533 253 S HA 0.076 4.549 4.470 0.006 0.000 0.282 253 S C 1.182 175.687 174.600 -0.159 0.000 1.304 253 S CA -0.501 57.586 58.200 -0.189 0.000 1.063 253 S CB 0.158 63.255 63.200 -0.171 0.000 0.881 253 S HN 0.715 nan 8.310 nan 0.000 0.493 254 L N 4.013 125.201 121.223 -0.058 0.000 2.667 254 L HA 0.358 4.701 4.340 0.006 0.000 0.232 254 L C 1.114 177.870 176.870 -0.189 0.000 1.138 254 L CA -0.286 54.517 54.840 -0.061 0.000 0.921 254 L CB -0.453 41.594 42.059 -0.020 0.000 1.180 254 L HN 0.665 nan 8.230 nan 0.000 0.487 255 A N -0.962 121.791 122.820 -0.111 0.000 2.272 255 A HA 0.424 4.748 4.320 0.006 0.000 0.275 255 A C -0.495 176.932 177.584 -0.262 0.000 1.096 255 A CA -0.302 51.645 52.037 -0.150 0.000 0.822 255 A CB 0.204 19.233 19.000 0.048 0.000 1.088 255 A HN 0.198 nan 8.150 nan 0.000 0.495 256 H N 0.377 119.465 119.070 0.029 0.000 2.541 256 H HA 0.481 5.040 4.556 0.005 0.000 0.316 256 H C -1.352 173.929 175.328 -0.077 0.000 1.043 256 H CA 0.164 56.124 56.048 -0.146 0.000 1.232 256 H CB 0.479 30.181 29.762 -0.101 0.000 1.406 256 H HN 0.625 nan 8.280 nan 0.000 0.469 257 Y N -0.209 120.135 120.300 0.074 0.000 2.609 257 Y HA 0.703 5.257 4.550 0.006 0.000 0.342 257 Y C -0.240 175.663 175.900 0.005 0.000 1.058 257 Y CA -1.753 56.371 58.100 0.040 0.000 1.055 257 Y CB 0.501 38.972 38.460 0.018 0.000 1.292 257 Y HN 0.572 nan 8.280 nan 0.000 0.476 258 A N 1.439 124.393 122.820 0.224 0.000 2.498 258 A HA 0.615 4.939 4.320 0.006 0.000 0.239 258 A C 0.805 178.341 177.584 -0.080 0.000 1.068 258 A CA 0.885 52.977 52.037 0.091 0.000 0.766 258 A CB -1.014 18.179 19.000 0.320 0.000 1.003 258 A HN 2.217 nan 8.150 nan 0.000 0.497 259 G N 1.654 110.049 108.800 -0.674 0.000 2.384 259 G HA2 0.265 4.228 3.960 0.006 0.000 0.668 259 G HA3 0.265 4.228 3.960 0.006 0.000 0.668 259 G C -2.856 171.742 174.900 -0.503 0.000 1.280 259 G CA -0.310 44.147 45.100 -1.072 0.000 0.992 259 G HN 1.048 nan 8.290 nan 0.000 0.512 260 P HA 0.640 nan 4.420 nan 0.000 0.278 260 P C -0.414 176.661 177.300 -0.375 0.000 1.266 260 P CA -0.499 62.452 63.100 -0.247 0.000 0.807 260 P CB 0.820 32.521 31.700 0.002 0.000 1.094 261 W N -0.560 120.782 121.300 0.071 0.000 2.958 261 W HA 0.490 5.153 4.660 0.006 0.000 0.339 261 W C -0.515 176.043 176.519 0.064 0.000 1.174 261 W CA -0.762 56.617 57.345 0.056 0.000 1.064 261 W CB 1.115 30.604 29.460 0.049 0.000 1.471 261 W HN 0.078 nan 8.180 nan 0.000 0.599 262 L N 1.296 122.705 121.223 0.310 0.000 2.309 262 L HA 0.251 4.594 4.340 0.006 0.000 0.282 262 L C -0.317 176.673 176.870 0.200 0.000 1.036 262 L CA -1.099 53.868 54.840 0.212 0.000 0.806 262 L CB 0.918 43.062 42.059 0.142 0.000 1.220 262 L HN 0.258 nan 8.230 nan 0.000 0.429 263 Y N 3.505 123.855 120.300 0.083 0.000 2.620 263 Y HA 0.023 4.576 4.550 0.006 0.000 0.330 263 Y C -0.079 175.841 175.900 0.034 0.000 1.186 263 Y CA 0.340 58.468 58.100 0.048 0.000 1.467 263 Y CB 0.470 38.951 38.460 0.035 0.000 1.262 263 Y HN 0.496 nan 8.280 nan 0.000 0.550 264 D N 5.419 125.442 120.400 -0.628 0.000 2.788 264 D HA 0.072 4.716 4.640 0.006 0.000 0.247 264 D C 0.230 176.104 176.300 -0.709 0.000 1.236 264 D CA -0.330 53.392 54.000 -0.464 0.000 0.898 264 D CB 1.663 42.332 40.800 -0.218 0.000 1.401 264 D HN 0.900 nan 8.370 nan 0.000 0.549 265 E N 2.778 122.683 120.200 -0.492 0.000 2.160 265 E HA -0.249 4.104 4.350 0.006 0.000 0.195 265 E C 1.387 177.872 176.600 -0.192 0.000 0.991 265 E CA 1.333 57.553 56.400 -0.300 0.000 0.810 265 E CB 0.223 29.892 29.700 -0.052 0.000 0.742 265 E HN 0.466 nan 8.360 nan 0.000 0.466 266 N N -0.106 118.497 118.700 -0.161 0.000 2.300 266 N HA -0.060 4.683 4.740 0.006 0.000 0.179 266 N C 1.600 177.041 175.510 -0.115 0.000 1.016 266 N CA 0.836 53.824 53.050 -0.104 0.000 0.876 266 N CB 0.013 38.456 38.487 -0.074 0.000 0.979 266 N HN 0.163 nan 8.380 nan 0.000 0.432 267 I N -0.575 119.898 120.570 -0.161 0.000 2.500 267 I HA -0.119 4.054 4.170 0.006 0.000 0.252 267 I C 2.298 178.324 176.117 -0.151 0.000 1.142 267 I CA 0.494 61.706 61.300 -0.147 0.000 1.451 267 I CB -0.305 37.601 38.000 -0.156 0.000 1.093 267 I HN 0.224 nan 8.210 nan 0.000 0.430 268 S N -0.220 115.352 115.700 -0.213 0.000 2.356 268 S HA -0.130 4.344 4.470 0.006 0.000 0.223 268 S C 1.001 175.570 174.600 -0.052 0.000 1.032 268 S CA 1.001 59.124 58.200 -0.128 0.000 1.005 268 S CB -0.069 63.046 63.200 -0.143 0.000 0.867 268 S HN 0.488 nan 8.310 nan 0.000 0.449 269 C N 3.065 122.333 119.300 -0.053 0.000 3.002 269 C HA 0.538 5.002 4.460 0.006 0.000 0.248 269 C C -2.503 172.467 174.990 -0.034 0.000 1.153 269 C CA -1.648 57.354 59.018 -0.026 0.000 1.502 269 C CB 0.102 27.841 27.740 -0.002 0.000 1.805 269 C HN 0.464 nan 8.230 nan 0.000 0.450 270 P HA 0.376 nan 4.420 nan 0.000 0.272 270 P C 0.327 177.612 177.300 -0.024 0.000 1.230 270 P CA 0.325 63.404 63.100 -0.035 0.000 0.788 270 P CB 0.688 32.365 31.700 -0.037 0.000 0.949 271 T N 0.000 114.541 114.554 -0.021 0.000 3.816 271 T HA 0.000 4.353 4.350 0.006 0.000 0.228 271 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 271 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 271 T HN 0.000 nan 8.240 nan 0.000 0.658