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_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 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 0.000 176.106 176.300 -0.324 0.000 1.140 1 M CA 0.000 55.097 55.300 -0.339 0.000 0.988 1 M CB 0.000 32.263 32.600 -0.562 0.000 1.302 2 L N 5.787 126.832 121.223 -0.297 0.000 2.376 2 L HA 0.737 5.074 4.340 -0.005 0.000 0.275 2 L C -2.186 174.536 176.870 -0.246 0.000 0.987 2 L CA -0.346 54.357 54.840 -0.229 0.000 0.828 2 L CB 1.743 43.733 42.059 -0.114 0.000 1.249 2 L HN 0.705 nan 8.230 nan 0.000 0.409 3 L N 4.609 125.689 121.223 -0.239 0.000 2.341 3 L HA 0.803 5.139 4.340 -0.005 0.000 0.278 3 L C -0.067 176.695 176.870 -0.181 0.000 1.005 3 L CA -0.597 54.153 54.840 -0.151 0.000 0.818 3 L CB 1.692 43.750 42.059 -0.002 0.000 1.259 3 L HN 0.743 nan 8.230 nan 0.000 0.418 4 A N 2.395 125.097 122.820 -0.197 0.000 2.260 4 A HA 0.507 4.823 4.320 -0.005 0.000 0.312 4 A C -0.975 176.571 177.584 -0.064 0.000 1.321 4 A CA -0.251 51.651 52.037 -0.226 0.000 0.928 4 A CB -0.291 18.516 19.000 -0.322 0.000 1.158 4 A HN 0.698 nan 8.150 nan 0.000 0.542 5 H N 3.633 122.589 119.070 -0.190 0.000 2.595 5 H HA 0.613 5.166 4.556 -0.005 0.000 0.313 5 H C -0.580 174.710 175.328 -0.064 0.000 1.023 5 H CA -1.135 54.877 56.048 -0.059 0.000 1.218 5 H CB 0.390 30.195 29.762 0.072 0.000 1.403 5 H HN 0.674 nan 8.280 nan 0.000 0.477 6 I N 1.284 121.935 120.570 0.134 0.000 3.023 6 I HA 0.768 4.935 4.170 -0.005 0.000 0.312 6 I C -0.636 175.521 176.117 0.067 0.000 1.056 6 I CA -1.008 60.285 61.300 -0.013 0.000 1.033 6 I CB 2.245 40.243 38.000 -0.003 0.000 1.233 6 I HN 0.477 nan 8.210 nan 0.000 0.462 7 S N 0.960 116.655 115.700 -0.009 0.000 2.570 7 S HA 0.322 4.789 4.470 -0.005 0.000 0.270 7 S C -1.094 173.494 174.600 -0.019 0.000 1.149 7 S CA -0.403 57.826 58.200 0.049 0.000 0.837 7 S CB 1.235 64.452 63.200 0.028 0.000 1.124 7 S HN 0.940 nan 8.310 nan 0.000 0.465 8 D N 1.527 121.954 120.400 0.045 0.000 2.697 8 D HA -0.127 4.510 4.640 -0.005 0.000 0.238 8 D C 1.142 177.509 176.300 0.112 0.000 1.152 8 D CA 1.244 55.281 54.000 0.062 0.000 0.666 8 D CB -1.156 39.459 40.800 -0.309 0.000 1.037 8 D HN 0.799 nan 8.370 nan 0.000 0.423 9 T N -3.512 111.048 114.554 0.009 0.000 2.867 9 T HA -0.198 4.149 4.350 -0.005 0.000 0.268 9 T C 1.001 175.572 174.700 -0.215 0.000 1.057 9 T CA 1.168 63.157 62.100 -0.185 0.000 1.136 9 T CB -0.112 68.575 68.868 -0.301 0.000 0.874 9 T HN 0.566 nan 8.240 nan 0.000 0.466 10 H N 0.867 119.819 119.070 -0.196 0.000 2.692 10 H HA -0.122 4.431 4.556 -0.005 0.000 0.316 10 H C -0.683 174.503 175.328 -0.237 0.000 1.176 10 H CA 0.390 56.331 56.048 -0.178 0.000 1.142 10 H CB -2.193 27.489 29.762 -0.133 0.000 1.475 10 H HN 0.467 nan 8.280 nan 0.000 0.423 11 F N 0.493 120.387 119.950 -0.093 0.000 2.595 11 F HA 0.036 4.560 4.527 -0.005 0.000 0.359 11 F C 1.655 177.358 175.800 -0.161 0.000 1.147 11 F CA 0.823 58.747 58.000 -0.127 0.000 1.341 11 F CB 0.488 39.398 39.000 -0.150 0.000 1.104 11 F HN 0.069 nan 8.300 nan 0.000 0.603 12 R N 0.523 121.060 120.500 0.063 0.000 2.943 12 R HA 0.475 4.812 4.340 -0.005 0.000 0.246 12 R C -0.408 175.880 176.300 -0.020 0.000 1.201 12 R CA -0.894 55.189 56.100 -0.029 0.000 1.056 12 R CB 1.534 31.787 30.300 -0.078 0.000 1.243 12 R HN 0.646 nan 8.270 nan 0.000 0.498 13 S N 0.626 116.300 115.700 -0.044 0.000 2.587 13 S HA 0.066 4.532 4.470 -0.005 0.000 0.260 13 S C 1.317 175.901 174.600 -0.025 0.000 1.353 13 S CA -0.404 57.770 58.200 -0.044 0.000 0.995 13 S CB 0.820 63.997 63.200 -0.037 0.000 0.912 13 S HN 0.577 nan 8.310 nan 0.000 0.568 14 R N 0.944 121.428 120.500 -0.026 0.000 2.097 14 R HA -0.156 4.181 4.340 -0.005 0.000 0.236 14 R C 2.428 178.724 176.300 -0.007 0.000 1.135 14 R CA 1.963 58.054 56.100 -0.015 0.000 0.934 14 R CB -1.247 29.043 30.300 -0.016 0.000 0.846 14 R HN 0.840 nan 8.270 nan 0.000 0.431 15 G N 0.869 109.664 108.800 -0.007 0.000 2.422 15 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.218 15 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.218 15 G C 0.182 175.079 174.900 -0.005 0.000 1.146 15 G CA 0.524 45.623 45.100 -0.003 0.000 0.769 15 G HN 0.333 nan 8.290 nan 0.000 0.547 16 E N 0.243 120.435 120.200 -0.013 0.000 2.314 16 E HA 0.491 4.838 4.350 -0.005 0.000 0.262 16 E C -0.300 176.275 176.600 -0.042 0.000 1.093 16 E CA -0.087 56.300 56.400 -0.022 0.000 0.908 16 E CB 1.103 30.786 29.700 -0.029 0.000 1.091 16 E HN 0.217 nan 8.360 nan 0.000 0.425 17 K N 0.495 120.861 120.400 -0.058 0.000 2.385 17 K HA 0.392 4.709 4.320 -0.005 0.000 0.248 17 K C -0.195 176.280 176.600 -0.207 0.000 0.955 17 K CA -0.934 55.284 56.287 -0.116 0.000 0.816 17 K CB 1.965 34.419 32.500 -0.077 0.000 1.250 17 K HN 0.280 nan 8.250 nan 0.000 0.434 18 L N 4.363 125.361 121.223 -0.375 0.000 2.584 18 L HA -0.067 4.269 4.340 -0.005 0.000 0.272 18 L C -0.191 176.281 176.870 -0.663 0.000 1.195 18 L CA 0.875 55.300 54.840 -0.692 0.000 0.920 18 L CB -0.424 41.033 42.059 -1.003 0.000 1.173 18 L HN 0.801 nan 8.230 nan 0.000 0.489 19 Y N 2.539 122.703 120.300 -0.226 0.000 4.705 19 Y HA -0.338 4.209 4.550 -0.005 0.000 0.226 19 Y C 1.539 177.501 175.900 0.105 0.000 1.039 19 Y CA 0.356 58.406 58.100 -0.084 0.000 1.968 19 Y CB -1.935 36.451 38.460 -0.124 0.000 1.614 19 Y HN 0.919 nan 8.280 nan 0.000 0.619 20 G N -0.674 108.202 108.800 0.127 0.000 2.217 20 G HA2 -0.378 3.579 3.960 -0.005 0.000 0.246 20 G HA3 -0.378 3.579 3.960 -0.005 0.000 0.246 20 G C 0.284 175.340 174.900 0.260 0.000 0.990 20 G CA 0.482 45.698 45.100 0.194 0.000 0.627 20 G HN 0.982 nan 8.290 nan 0.000 0.522 21 F N -1.099 118.879 119.950 0.048 0.000 2.883 21 F HA 0.567 5.091 4.527 -0.006 0.000 0.351 21 F C 0.434 176.251 175.800 0.028 0.000 0.970 21 F CA -1.195 56.832 58.000 0.046 0.000 1.130 21 F CB 0.223 39.268 39.000 0.074 0.000 1.015 21 F HN 0.077 nan 8.300 nan 0.000 0.585 22 I N 3.443 123.658 120.570 -0.593 0.000 2.337 22 I HA 0.144 4.311 4.170 -0.005 0.000 0.291 22 I C -0.214 175.747 176.117 -0.260 0.000 1.046 22 I CA -0.258 60.789 61.300 -0.421 0.000 1.324 22 I CB 0.513 38.170 38.000 -0.573 0.000 1.409 22 I HN 0.028 nan 8.210 nan 0.000 0.494 23 D N 6.940 127.262 120.400 -0.129 0.000 2.619 23 D HA 0.067 4.704 4.640 -0.005 0.000 0.224 23 D C 1.278 177.517 176.300 -0.102 0.000 1.133 23 D CA -0.228 53.718 54.000 -0.089 0.000 1.017 23 D CB 0.637 41.421 40.800 -0.027 0.000 1.077 23 D HN 0.404 nan 8.370 nan 0.000 0.503 24 V N 1.275 121.088 119.914 -0.168 0.000 2.392 24 V HA -0.234 3.883 4.120 -0.005 0.000 0.249 24 V C 1.865 177.861 176.094 -0.162 0.000 1.059 24 V CA 1.157 63.339 62.300 -0.198 0.000 1.051 24 V CB -0.593 31.061 31.823 -0.281 0.000 0.658 24 V HN 0.251 nan 8.190 nan 0.000 0.455 25 N N 1.774 120.440 118.700 -0.056 0.000 2.058 25 N HA -0.069 4.668 4.740 -0.005 0.000 0.191 25 N C 2.027 177.578 175.510 0.069 0.000 1.037 25 N CA 2.168 55.268 53.050 0.084 0.000 0.848 25 N CB -0.862 37.696 38.487 0.119 0.000 1.021 25 N HN 0.595 nan 8.380 nan 0.000 0.422 26 A N 1.137 123.974 122.820 0.028 0.000 1.865 26 A HA -0.028 4.289 4.320 -0.005 0.000 0.217 26 A C 2.389 179.991 177.584 0.030 0.000 1.191 26 A CA 2.312 54.368 52.037 0.033 0.000 0.623 26 A CB -1.139 17.874 19.000 0.023 0.000 0.826 26 A HN 0.329 nan 8.150 nan 0.000 0.444 27 A N 0.228 123.048 122.820 0.000 0.000 1.892 27 A HA -0.279 4.038 4.320 -0.005 0.000 0.218 27 A C 1.900 179.479 177.584 -0.009 0.000 1.188 27 A CA 2.048 54.084 52.037 -0.002 0.000 0.631 27 A CB -1.010 17.971 19.000 -0.031 0.000 0.822 27 A HN 0.739 nan 8.150 nan 0.000 0.447 28 N N -0.078 118.592 118.700 -0.050 0.000 2.188 28 N HA -0.003 4.733 4.740 -0.005 0.000 0.184 28 N C 1.904 177.470 175.510 0.093 0.000 1.018 28 N CA 1.023 54.057 53.050 -0.027 0.000 0.858 28 N CB -0.266 38.098 38.487 -0.204 0.000 0.989 28 N HN 0.505 nan 8.380 nan 0.000 0.426 29 A N 1.012 123.902 122.820 0.116 0.000 1.933 29 A HA -0.223 4.094 4.320 -0.005 0.000 0.218 29 A C 1.947 179.580 177.584 0.081 0.000 1.175 29 A CA 1.654 53.756 52.037 0.108 0.000 0.628 29 A CB -0.468 18.586 19.000 0.090 0.000 0.814 29 A HN 0.264 nan 8.150 nan 0.000 0.444 30 D N -0.055 120.390 120.400 0.075 0.000 2.077 30 D HA -0.120 4.516 4.640 -0.005 0.000 0.196 30 D C 1.984 178.333 176.300 0.083 0.000 0.986 30 D CA 1.728 55.782 54.000 0.090 0.000 0.829 30 D CB -0.452 40.421 40.800 0.121 0.000 0.983 30 D HN 0.132 nan 8.370 nan 0.000 0.453 31 V N 0.514 120.463 119.914 0.058 0.000 2.277 31 V HA -0.291 3.826 4.120 -0.005 0.000 0.253 31 V C 2.846 178.973 176.094 0.054 0.000 1.067 31 V CA 1.700 64.024 62.300 0.039 0.000 1.047 31 V CB -0.650 31.181 31.823 0.012 0.000 0.649 31 V HN 0.125 nan 8.190 nan 0.000 0.447 32 V N -0.603 119.356 119.914 0.074 0.000 2.233 32 V HA -0.281 3.836 4.120 -0.005 0.000 0.247 32 V C 2.572 178.716 176.094 0.084 0.000 1.050 32 V CA 2.546 64.898 62.300 0.087 0.000 1.010 32 V CB -0.719 31.164 31.823 0.099 0.000 0.637 32 V HN 0.555 nan 8.190 nan 0.000 0.444 33 S N -1.328 114.416 115.700 0.073 0.000 2.399 33 S HA -0.286 4.180 4.470 -0.005 0.000 0.231 33 S C 1.972 176.615 174.600 0.072 0.000 1.022 33 S CA 1.767 60.005 58.200 0.064 0.000 0.983 33 S CB -0.290 62.941 63.200 0.052 0.000 0.803 33 S HN 0.629 nan 8.310 nan 0.000 0.480 34 Q N 0.545 120.393 119.800 0.079 0.000 2.030 34 Q HA -0.118 4.219 4.340 -0.005 0.000 0.204 34 Q C 2.085 178.126 176.000 0.067 0.000 0.986 34 Q CA 1.507 57.359 55.803 0.082 0.000 0.843 34 Q CB -0.198 28.588 28.738 0.081 0.000 0.904 34 Q HN 0.473 nan 8.270 nan 0.000 0.420 35 L N 0.925 122.180 121.223 0.054 0.000 1.994 35 L HA -0.204 4.133 4.340 -0.005 0.000 0.208 35 L C 1.795 178.769 176.870 0.173 0.000 1.071 35 L CA 1.388 56.246 54.840 0.030 0.000 0.745 35 L CB -0.673 41.380 42.059 -0.010 0.000 0.892 35 L HN 0.442 nan 8.230 nan 0.000 0.431 36 N N 0.359 119.207 118.700 0.246 0.000 2.501 36 N HA -0.043 4.694 4.740 -0.005 0.000 0.195 36 N C 0.882 176.462 175.510 0.117 0.000 1.213 36 N CA 0.882 54.089 53.050 0.261 0.000 0.864 36 N CB -0.053 38.493 38.487 0.100 0.000 0.999 36 N HN 0.207 nan 8.380 nan 0.000 0.454 37 A N -0.093 122.788 122.820 0.101 0.000 2.348 37 A HA 0.314 4.631 4.320 -0.005 0.000 0.224 37 A C 0.647 178.276 177.584 0.075 0.000 1.227 37 A CA -0.493 51.585 52.037 0.068 0.000 0.885 37 A CB -0.084 18.947 19.000 0.052 0.000 0.933 37 A HN 0.262 nan 8.150 nan 0.000 0.506 38 L N 0.083 121.360 121.223 0.090 0.000 2.514 38 L HA 0.039 4.376 4.340 -0.005 0.000 0.280 38 L C 1.851 178.767 176.870 0.077 0.000 1.223 38 L CA -0.148 54.736 54.840 0.074 0.000 0.864 38 L CB 0.330 42.406 42.059 0.029 0.000 1.118 38 L HN 0.432 nan 8.230 nan 0.000 0.494 39 R N 1.420 121.962 120.500 0.071 0.000 2.062 39 R HA -0.023 4.314 4.340 -0.005 0.000 0.226 39 R C 0.105 176.440 176.300 0.059 0.000 1.125 39 R CA 0.901 57.036 56.100 0.059 0.000 0.966 39 R CB 0.244 30.575 30.300 0.051 0.000 0.861 39 R HN 0.632 nan 8.270 nan 0.000 0.433 40 E N 1.565 121.802 120.200 0.062 0.000 2.001 40 E HA 0.114 4.461 4.350 -0.005 0.000 0.279 40 E C -0.895 175.738 176.600 0.055 0.000 1.045 40 E CA -0.211 56.222 56.400 0.057 0.000 0.833 40 E CB 1.111 30.844 29.700 0.056 0.000 1.077 40 E HN 0.149 nan 8.360 nan 0.000 0.397 41 R N 4.298 124.847 120.500 0.080 0.000 2.298 41 R HA 0.209 4.546 4.340 -0.005 0.000 0.310 41 R C -1.996 174.355 176.300 0.086 0.000 1.068 41 R CA -1.711 54.473 56.100 0.139 0.000 0.957 41 R CB 0.161 30.595 30.300 0.222 0.000 1.003 41 R HN 0.354 nan 8.270 nan 0.000 0.454 42 P HA -0.002 nan 4.420 nan 0.000 0.272 42 P C -0.402 176.907 177.300 0.015 0.000 1.240 42 P CA -0.241 62.782 63.100 -0.129 0.000 0.791 42 P CB 0.817 32.305 31.700 -0.354 0.000 0.978 43 D N -0.549 119.857 120.400 0.009 0.000 2.289 43 D HA 0.172 4.809 4.640 -0.005 0.000 0.207 43 D C 0.696 177.108 176.300 0.186 0.000 0.966 43 D CA 1.040 55.123 54.000 0.137 0.000 0.868 43 D CB 0.399 41.289 40.800 0.150 0.000 0.943 43 D HN 0.500 nan 8.370 nan 0.000 0.514 44 A N -0.377 122.485 122.820 0.070 0.000 2.601 44 A HA 0.517 4.834 4.320 -0.005 0.000 0.291 44 A C -1.554 175.998 177.584 -0.052 0.000 1.075 44 A CA -0.590 51.498 52.037 0.086 0.000 0.671 44 A CB 1.385 20.552 19.000 0.278 0.000 1.277 44 A HN -0.124 nan 8.150 nan 0.000 0.417 45 V N 0.847 120.731 119.914 -0.050 0.000 2.448 45 V HA 0.545 4.662 4.120 -0.005 0.000 0.295 45 V C -0.411 175.683 176.094 -0.001 0.000 1.025 45 V CA -0.590 61.666 62.300 -0.074 0.000 0.859 45 V CB 1.500 33.263 31.823 -0.102 0.000 0.988 45 V HN 0.726 nan 8.190 nan 0.000 0.431 46 V N 5.457 125.386 119.914 0.026 0.000 2.427 46 V HA 0.479 4.596 4.120 -0.005 0.000 0.286 46 V C -0.204 175.977 176.094 0.145 0.000 1.034 46 V CA -0.482 61.824 62.300 0.010 0.000 0.893 46 V CB 1.898 33.558 31.823 -0.272 0.000 0.982 46 V HN 0.621 nan 8.190 nan 0.000 0.452 47 V N 4.077 124.080 119.914 0.148 0.000 2.325 47 V HA 0.226 4.343 4.120 -0.005 0.000 0.280 47 V C 0.718 176.983 176.094 0.284 0.000 1.016 47 V CA -0.176 62.257 62.300 0.223 0.000 0.818 47 V CB 1.434 33.362 31.823 0.175 0.000 1.019 47 V HN 0.990 nan 8.190 nan 0.000 0.434 48 S N 2.005 117.943 115.700 0.396 0.000 2.763 48 S HA 0.291 4.758 4.470 -0.005 0.000 0.237 48 S C 0.778 175.618 174.600 0.400 0.000 0.966 48 S CA 0.113 58.579 58.200 0.442 0.000 1.017 48 S CB 0.173 63.749 63.200 0.627 0.000 0.780 48 S HN 0.844 nan 8.310 nan 0.000 0.476 49 G N 0.113 109.084 108.800 0.284 0.000 2.613 49 G HA2 0.452 4.409 3.960 -0.005 0.000 0.303 49 G HA3 0.452 4.409 3.960 -0.005 0.000 0.303 49 G C -1.098 173.768 174.900 -0.056 0.000 1.312 49 G CA -0.791 44.431 45.100 0.203 0.000 1.036 49 G HN 0.266 nan 8.290 nan 0.000 0.513 50 D N 0.496 120.818 120.400 -0.129 0.000 2.453 50 D HA 0.159 4.795 4.640 -0.005 0.000 0.223 50 D C 1.216 177.412 176.300 -0.173 0.000 1.183 50 D CA -0.247 53.597 54.000 -0.260 0.000 0.933 50 D CB 1.463 41.974 40.800 -0.481 0.000 1.038 50 D HN 0.067 nan 8.370 nan 0.000 0.513 51 I N 1.696 122.307 120.570 0.067 0.000 2.208 51 I HA -0.215 3.952 4.170 -0.005 0.000 0.245 51 I C 1.213 177.385 176.117 0.092 0.000 1.097 51 I CA 1.142 62.543 61.300 0.168 0.000 1.363 51 I CB -0.103 38.078 38.000 0.301 0.000 1.051 51 I HN 0.244 nan 8.210 nan 0.000 0.413 52 V N -2.907 116.953 119.914 -0.091 0.000 3.019 52 V HA 0.415 4.532 4.120 -0.005 0.000 0.317 52 V C 0.746 176.720 176.094 -0.201 0.000 1.094 52 V CA -0.743 61.436 62.300 -0.202 0.000 1.000 52 V CB 1.615 33.089 31.823 -0.581 0.000 1.060 52 V HN 0.213 nan 8.190 nan 0.000 0.443 53 N N 0.248 118.872 118.700 -0.126 0.000 2.336 53 N HA -0.010 4.727 4.740 -0.005 0.000 0.177 53 N C 1.060 176.649 175.510 0.131 0.000 1.018 53 N CA 1.487 54.528 53.050 -0.015 0.000 0.878 53 N CB 0.476 38.958 38.487 -0.009 0.000 0.997 53 N HN 0.824 nan 8.380 nan 0.000 0.433 54 C N -0.372 118.945 119.300 0.027 0.000 3.183 54 C HA 0.440 4.897 4.460 -0.005 0.000 0.285 54 C C 1.243 176.255 174.990 0.036 0.000 1.313 54 C CA 0.075 59.124 59.018 0.052 0.000 1.711 54 C CB -0.195 27.559 27.740 0.024 0.000 2.135 54 C HN 0.613 nan 8.230 nan 0.000 0.651 55 G N 1.813 110.613 108.800 -0.000 0.000 2.160 55 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.251 55 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.251 55 G C -0.059 174.912 174.900 0.118 0.000 1.008 55 G CA -0.108 45.050 45.100 0.097 0.000 0.724 55 G HN 0.609 nan 8.290 nan 0.000 0.514 56 R N -0.299 120.195 120.500 -0.011 0.000 2.536 56 R HA 0.441 4.778 4.340 -0.005 0.000 0.279 56 R C -1.359 174.946 176.300 0.008 0.000 1.001 56 R CA -1.797 54.311 56.100 0.013 0.000 1.027 56 R CB 1.175 31.460 30.300 -0.025 0.000 1.096 56 R HN 0.011 nan 8.270 nan 0.000 0.502 57 P HA -0.216 nan 4.420 nan 0.000 0.215 57 P C 0.749 177.908 177.300 -0.235 0.000 1.157 57 P CA 1.206 64.257 63.100 -0.081 0.000 0.863 57 P CB 0.215 31.940 31.700 0.043 0.000 0.787 58 E N 0.637 120.764 120.200 -0.121 0.000 2.268 58 E HA -0.200 4.147 4.350 -0.005 0.000 0.195 58 E C 1.541 178.042 176.600 -0.165 0.000 0.995 58 E CA 1.229 57.557 56.400 -0.120 0.000 0.836 58 E CB -0.979 28.687 29.700 -0.056 0.000 0.763 58 E HN 0.395 nan 8.360 nan 0.000 0.491 59 E N 0.069 120.149 120.200 -0.200 0.000 2.072 59 E HA -0.129 4.218 4.350 -0.005 0.000 0.190 59 E C 1.773 178.147 176.600 -0.376 0.000 0.982 59 E CA 1.020 57.267 56.400 -0.255 0.000 0.803 59 E CB -0.288 29.236 29.700 -0.293 0.000 0.755 59 E HN 0.284 nan 8.360 nan 0.000 0.453 60 Y N 1.454 121.530 120.300 -0.373 0.000 2.274 60 Y HA -0.186 4.361 4.550 -0.005 0.000 0.290 60 Y C 2.384 177.957 175.900 -0.544 0.000 1.145 60 Y CA 1.129 58.912 58.100 -0.528 0.000 1.203 60 Y CB -0.287 37.704 38.460 -0.781 0.000 0.984 60 Y HN 0.055 nan 8.280 nan 0.000 0.533 61 Q N -0.547 119.015 119.800 -0.397 0.000 2.061 61 Q HA -0.185 4.152 4.340 -0.005 0.000 0.204 61 Q C 2.365 178.264 176.000 -0.169 0.000 0.984 61 Q CA 2.234 57.936 55.803 -0.169 0.000 0.846 61 Q CB -0.364 28.316 28.738 -0.096 0.000 0.902 61 Q HN 0.310 nan 8.270 nan 0.000 0.421 62 V N 0.506 120.285 119.914 -0.226 0.000 2.295 62 V HA -0.286 3.831 4.120 -0.005 0.000 0.246 62 V C 2.193 177.965 176.094 -0.536 0.000 1.049 62 V CA 1.802 63.941 62.300 -0.268 0.000 1.024 62 V CB -1.038 30.681 31.823 -0.174 0.000 0.648 62 V HN 0.446 nan 8.190 nan 0.000 0.447 63 A N -0.099 122.276 122.820 -0.742 0.000 1.883 63 A HA -0.268 4.049 4.320 -0.005 0.000 0.217 63 A C 2.434 179.696 177.584 -0.538 0.000 1.186 63 A CA 2.061 53.438 52.037 -1.099 0.000 0.624 63 A CB -0.643 17.953 19.000 -0.674 0.000 0.822 63 A HN 0.427 nan 8.150 nan 0.000 0.444 64 R N -0.593 119.742 120.500 -0.275 0.000 2.091 64 R HA -0.208 4.129 4.340 -0.005 0.000 0.238 64 R C 2.445 178.660 176.300 -0.142 0.000 1.136 64 R CA 1.994 58.011 56.100 -0.137 0.000 0.959 64 R CB -0.316 29.984 30.300 0.001 0.000 0.856 64 R HN 0.774 nan 8.270 nan 0.000 0.437 65 Q N 0.197 119.900 119.800 -0.162 0.000 2.049 65 Q HA -0.109 4.228 4.340 -0.005 0.000 0.198 65 Q C 2.215 178.144 176.000 -0.118 0.000 0.971 65 Q CA 1.300 57.033 55.803 -0.116 0.000 0.833 65 Q CB 0.018 28.698 28.738 -0.096 0.000 0.896 65 Q HN 0.399 nan 8.270 nan 0.000 0.434 66 I N 0.734 121.193 120.570 -0.185 0.000 2.163 66 I HA -0.294 3.873 4.170 -0.005 0.000 0.240 66 I C 2.328 178.416 176.117 -0.047 0.000 1.081 66 I CA 0.869 62.112 61.300 -0.096 0.000 1.353 66 I CB -0.233 37.733 38.000 -0.058 0.000 1.054 66 I HN 0.244 nan 8.210 nan 0.000 0.407 67 L N 0.470 121.629 121.223 -0.107 0.000 2.131 67 L HA -0.136 4.201 4.340 -0.005 0.000 0.210 67 L C 2.606 179.455 176.870 -0.036 0.000 1.092 67 L CA 1.406 56.230 54.840 -0.026 0.000 0.759 67 L CB -1.156 40.878 42.059 -0.042 0.000 0.903 67 L HN 0.350 nan 8.230 nan 0.000 0.435 68 G N -0.288 108.471 108.800 -0.069 0.000 2.448 68 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.219 68 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.219 68 G C 1.718 176.594 174.900 -0.040 0.000 1.127 68 G CA 0.944 46.010 45.100 -0.058 0.000 0.766 68 G HN 0.516 nan 8.290 nan 0.000 0.552 69 S N -0.349 115.334 115.700 -0.028 0.000 2.562 69 S HA 0.262 4.729 4.470 -0.005 0.000 0.221 69 S C 1.005 175.602 174.600 -0.005 0.000 0.975 69 S CA -0.456 57.733 58.200 -0.019 0.000 0.918 69 S CB -0.228 62.966 63.200 -0.010 0.000 0.772 69 S HN 0.182 nan 8.310 nan 0.000 0.531 70 L N 2.643 123.880 121.223 0.023 0.000 2.485 70 L HA 0.159 4.496 4.340 -0.005 0.000 0.275 70 L C 0.211 177.067 176.870 -0.023 0.000 1.207 70 L CA -0.304 54.579 54.840 0.072 0.000 0.855 70 L CB 0.162 42.314 42.059 0.155 0.000 1.114 70 L HN 0.224 nan 8.230 nan 0.000 0.485 71 N N 3.603 122.191 118.700 -0.186 0.000 3.209 71 N HA 0.239 4.976 4.740 -0.005 0.000 0.309 71 N C -1.440 173.626 175.510 -0.739 0.000 1.384 71 N CA 0.035 52.837 53.050 -0.414 0.000 1.173 71 N CB 0.058 38.291 38.487 -0.423 0.000 1.460 71 N HN 0.363 nan 8.380 nan 0.000 0.534 72 Y N -0.569 119.706 120.300 -0.041 0.000 2.581 72 Y HA 0.356 4.903 4.550 -0.005 0.000 0.337 72 Y C -2.163 173.687 175.900 -0.082 0.000 1.108 72 Y CA -2.069 56.004 58.100 -0.045 0.000 1.033 72 Y CB 1.186 39.622 38.460 -0.039 0.000 1.318 72 Y HN 0.017 nan 8.280 nan 0.000 0.459 73 P HA 0.163 nan 4.420 nan 0.000 0.267 73 P C -0.945 176.227 177.300 -0.213 0.000 1.200 73 P CA 0.290 63.329 63.100 -0.102 0.000 0.772 73 P CB 0.917 32.556 31.700 -0.102 0.000 0.855 74 L N 2.509 123.509 121.223 -0.371 0.000 2.342 74 L HA 0.472 4.808 4.340 -0.005 0.000 0.271 74 L C -0.529 175.909 176.870 -0.720 0.000 1.008 74 L CA -0.984 53.629 54.840 -0.378 0.000 0.818 74 L CB 1.360 43.306 42.059 -0.188 0.000 1.296 74 L HN 0.301 nan 8.230 nan 0.000 0.427 75 Y N 2.659 122.813 120.300 -0.244 0.000 2.326 75 Y HA 0.573 5.120 4.550 -0.005 0.000 0.331 75 Y C -0.480 175.230 175.900 -0.318 0.000 0.962 75 Y CA -0.567 57.229 58.100 -0.506 0.000 1.167 75 Y CB 1.567 39.330 38.460 -1.161 0.000 1.148 75 Y HN 0.266 nan 8.280 nan 0.000 0.463 76 L N 6.128 127.329 121.223 -0.037 0.000 2.349 76 L HA 0.697 5.034 4.340 -0.005 0.000 0.278 76 L C -0.535 176.535 176.870 0.334 0.000 0.996 76 L CA -0.902 54.042 54.840 0.173 0.000 0.825 76 L CB 1.518 43.661 42.059 0.140 0.000 1.243 76 L HN 0.563 nan 8.230 nan 0.000 0.412 77 I N 1.003 121.777 120.570 0.340 0.000 2.646 77 I HA 0.726 4.892 4.170 -0.005 0.000 0.299 77 I C -2.635 173.490 176.117 0.014 0.000 1.036 77 I CA -2.437 58.969 61.300 0.178 0.000 1.074 77 I CB 2.304 40.434 38.000 0.217 0.000 1.258 77 I HN 0.249 nan 8.210 nan 0.000 0.430 78 P HA 0.378 nan 4.420 nan 0.000 0.276 78 P C -0.368 176.780 177.300 -0.252 0.000 1.252 78 P CA 0.013 62.773 63.100 -0.567 0.000 0.802 78 P CB 1.355 32.481 31.700 -0.955 0.000 1.035 79 G N 0.388 109.002 108.800 -0.311 0.000 2.788 79 G HA2 0.243 4.199 3.960 -0.005 0.000 0.293 79 G HA3 0.243 4.199 3.960 -0.005 0.000 0.293 79 G C 0.859 175.685 174.900 -0.123 0.000 1.305 79 G CA -0.705 44.032 45.100 -0.606 0.000 1.005 79 G HN 0.544 nan 8.290 nan 0.000 0.496 80 N N -0.752 118.005 118.700 0.095 0.000 2.348 80 N HA -0.168 4.569 4.740 -0.005 0.000 0.185 80 N C 1.135 176.670 175.510 0.042 0.000 1.019 80 N CA 1.435 54.596 53.050 0.184 0.000 0.880 80 N CB -0.300 38.397 38.487 0.349 0.000 0.965 80 N HN 0.581 nan 8.380 nan 0.000 0.437 81 H N -0.286 118.807 119.070 0.037 0.000 2.551 81 H HA 0.227 4.780 4.556 -0.005 0.000 0.266 81 H C -0.098 175.236 175.328 0.010 0.000 0.977 81 H CA 0.177 56.231 56.048 0.009 0.000 1.163 81 H CB 0.139 29.847 29.762 -0.091 0.000 1.381 81 H HN 0.252 nan 8.280 nan 0.000 0.581 82 D N 0.149 120.627 120.400 0.131 0.000 2.340 82 D HA 0.071 4.708 4.640 -0.005 0.000 0.251 82 D C -0.413 176.022 176.300 0.225 0.000 1.080 82 D CA -0.243 53.902 54.000 0.243 0.000 0.971 82 D CB 1.527 42.486 40.800 0.265 0.000 1.137 82 D HN 0.219 nan 8.370 nan 0.000 0.475 83 D N 0.253 120.870 120.400 0.362 0.000 2.349 83 D HA 0.114 4.751 4.640 -0.005 0.000 0.232 83 D C 0.844 177.239 176.300 0.160 0.000 1.071 83 D CA -0.429 53.705 54.000 0.223 0.000 0.832 83 D CB 0.973 41.917 40.800 0.241 0.000 1.086 83 D HN 0.060 nan 8.370 nan 0.000 0.504 84 K N 2.356 122.800 120.400 0.073 0.000 2.015 84 K HA -0.256 4.061 4.320 -0.005 0.000 0.216 84 K C 1.898 178.528 176.600 0.050 0.000 1.052 84 K CA 1.751 58.054 56.287 0.027 0.000 0.937 84 K CB -0.144 32.353 32.500 -0.005 0.000 0.719 84 K HN 0.521 nan 8.250 nan 0.000 0.446 85 A N 1.045 123.887 122.820 0.037 0.000 1.908 85 A HA -0.156 4.161 4.320 -0.005 0.000 0.218 85 A C 2.148 179.732 177.584 0.000 0.000 1.181 85 A CA 1.457 53.507 52.037 0.021 0.000 0.627 85 A CB -0.607 18.406 19.000 0.023 0.000 0.818 85 A HN 0.203 nan 8.150 nan 0.000 0.445 86 L N -2.489 118.721 121.223 -0.022 0.000 2.179 86 L HA -0.038 4.299 4.340 -0.005 0.000 0.208 86 L C 2.400 178.978 176.870 -0.485 0.000 1.096 86 L CA 0.955 55.714 54.840 -0.136 0.000 0.779 86 L CB -0.405 41.610 42.059 -0.073 0.000 0.922 86 L HN 0.511 nan 8.230 nan 0.000 0.443 87 F N 0.484 120.044 119.950 -0.650 0.000 2.095 87 F HA -0.315 4.209 4.527 -0.005 0.000 0.298 87 F C 2.275 177.928 175.800 -0.245 0.000 1.104 87 F CA 1.615 59.300 58.000 -0.525 0.000 1.232 87 F CB 0.003 38.916 39.000 -0.145 0.000 0.987 87 F HN -0.058 nan 8.300 nan 0.000 0.475 88 L N 0.670 121.968 121.223 0.125 0.000 2.093 88 L HA -0.188 4.149 4.340 -0.005 0.000 0.208 88 L C 2.368 179.195 176.870 -0.073 0.000 1.085 88 L CA 1.994 56.866 54.840 0.054 0.000 0.755 88 L CB -0.901 41.188 42.059 0.050 0.000 0.904 88 L HN 0.300 nan 8.230 nan 0.000 0.435 89 E N -1.738 118.397 120.200 -0.108 0.000 2.072 89 E HA -0.239 4.108 4.350 -0.005 0.000 0.191 89 E C 1.858 178.265 176.600 -0.323 0.000 0.985 89 E CA 1.456 57.734 56.400 -0.203 0.000 0.801 89 E CB -0.112 29.460 29.700 -0.214 0.000 0.750 89 E HN 0.633 nan 8.360 nan 0.000 0.452 90 Y N -0.598 119.548 120.300 -0.256 0.000 2.479 90 Y HA 0.128 4.675 4.550 -0.005 0.000 0.283 90 Y C 1.862 177.619 175.900 -0.238 0.000 1.109 90 Y CA 0.429 58.395 58.100 -0.222 0.000 1.239 90 Y CB 0.513 38.849 38.460 -0.207 0.000 1.108 90 Y HN 0.004 nan 8.280 nan 0.000 0.548 91 L N -0.727 120.377 121.223 -0.197 0.000 2.575 91 L HA 0.026 4.363 4.340 -0.005 0.000 0.228 91 L C 2.281 179.034 176.870 -0.195 0.000 1.075 91 L CA 0.211 54.882 54.840 -0.281 0.000 0.867 91 L CB -0.233 41.442 42.059 -0.639 0.000 1.097 91 L HN 0.098 nan 8.230 nan 0.000 0.485 92 Q N 1.763 121.480 119.800 -0.137 0.000 2.152 92 Q HA -0.182 4.155 4.340 -0.005 0.000 0.206 92 Q C -0.677 175.275 176.000 -0.079 0.000 0.985 92 Q CA 1.918 57.678 55.803 -0.071 0.000 0.863 92 Q CB -0.972 27.740 28.738 -0.042 0.000 0.904 92 Q HN 0.303 nan 8.270 nan 0.000 0.422 93 P HA -0.099 nan 4.420 nan 0.000 0.219 93 P C 0.861 178.109 177.300 -0.086 0.000 1.146 93 P CA 1.075 64.124 63.100 -0.085 0.000 0.808 93 P CB -0.171 31.474 31.700 -0.092 0.000 0.779 94 L N -2.575 118.587 121.223 -0.101 0.000 2.611 94 L HA 0.141 4.478 4.340 -0.005 0.000 0.229 94 L C 0.663 177.456 176.870 -0.128 0.000 1.137 94 L CA 0.075 54.850 54.840 -0.109 0.000 0.901 94 L CB -0.033 41.958 42.059 -0.114 0.000 1.098 94 L HN 0.024 nan 8.230 nan 0.000 0.456 95 C N -0.473 118.761 119.300 -0.108 0.000 2.890 95 C HA 0.232 4.689 4.460 -0.005 0.000 0.264 95 C C -1.603 173.359 174.990 -0.047 0.000 0.934 95 C CA -0.739 58.215 59.018 -0.107 0.000 1.016 95 C CB 0.029 27.709 27.740 -0.100 0.000 1.704 95 C HN 0.101 nan 8.230 nan 0.000 0.671 96 P HA -0.194 nan 4.420 nan 0.000 0.217 96 P C 1.587 178.891 177.300 0.008 0.000 1.148 96 P CA 1.504 64.592 63.100 -0.019 0.000 0.828 96 P CB 0.029 31.717 31.700 -0.020 0.000 0.783 97 Q N -0.534 119.286 119.800 0.033 0.000 2.466 97 Q HA -0.005 4.332 4.340 -0.005 0.000 0.210 97 Q C 1.576 177.606 176.000 0.050 0.000 0.961 97 Q CA 0.642 56.482 55.803 0.061 0.000 0.953 97 Q CB -1.062 27.745 28.738 0.115 0.000 1.011 97 Q HN 0.349 nan 8.270 nan 0.000 0.516 98 L N 0.190 121.435 121.223 0.036 0.000 2.275 98 L HA 0.016 4.353 4.340 -0.005 0.000 0.215 98 L C 1.261 178.127 176.870 -0.007 0.000 1.119 98 L CA 0.838 55.694 54.840 0.027 0.000 0.790 98 L CB -0.605 41.496 42.059 0.070 0.000 0.919 98 L HN 0.523 nan 8.230 nan 0.000 0.443 99 G N -0.268 108.531 108.800 -0.002 0.000 2.548 99 G HA2 -0.224 3.732 3.960 -0.005 0.000 0.208 99 G HA3 -0.224 3.732 3.960 -0.005 0.000 0.208 99 G C 0.118 175.011 174.900 -0.011 0.000 1.308 99 G CA -0.155 44.938 45.100 -0.013 0.000 0.924 99 G HN 0.256 nan 8.290 nan 0.000 0.540 100 S N -0.894 114.797 115.700 -0.015 0.000 3.021 100 S HA 0.482 4.949 4.470 -0.005 0.000 0.252 100 S C -0.528 174.062 174.600 -0.017 0.000 0.996 100 S CA 0.866 59.056 58.200 -0.016 0.000 1.084 100 S CB 0.919 64.108 63.200 -0.019 0.000 1.021 100 S HN 1.007 nan 8.310 nan 0.000 0.566 101 D N 1.649 122.037 120.400 -0.020 0.000 2.453 101 D HA 0.645 5.282 4.640 -0.005 0.000 0.238 101 D C 0.992 177.279 176.300 -0.022 0.000 1.088 101 D CA -0.368 53.620 54.000 -0.021 0.000 0.854 101 D CB 1.538 42.323 40.800 -0.026 0.000 1.076 101 D HN 0.121 nan 8.370 nan 0.000 0.533 102 A N 4.096 126.909 122.820 -0.012 0.000 2.070 102 A HA -0.192 4.125 4.320 -0.005 0.000 0.220 102 A C 1.668 179.238 177.584 -0.022 0.000 1.159 102 A CA 1.324 53.357 52.037 -0.007 0.000 0.656 102 A CB -0.390 18.611 19.000 0.003 0.000 0.800 102 A HN 0.688 nan 8.150 nan 0.000 0.453 103 N N -0.450 118.237 118.700 -0.022 0.000 2.376 103 N HA -0.021 4.716 4.740 -0.005 0.000 0.177 103 N C -0.317 175.172 175.510 -0.035 0.000 1.024 103 N CA 0.813 53.850 53.050 -0.022 0.000 0.893 103 N CB 0.058 38.539 38.487 -0.009 0.000 0.980 103 N HN 0.524 nan 8.380 nan 0.000 0.439 104 N N 0.372 119.040 118.700 -0.053 0.000 2.914 104 N HA 0.228 4.965 4.740 -0.005 0.000 0.304 104 N C -1.181 174.252 175.510 -0.128 0.000 1.727 104 N CA -0.088 52.906 53.050 -0.094 0.000 0.986 104 N CB 0.563 38.992 38.487 -0.097 0.000 1.297 104 N HN 0.051 nan 8.380 nan 0.000 0.490 105 M N 2.083 121.620 119.600 -0.106 0.000 2.184 105 M HA 0.265 4.742 4.480 -0.005 0.000 0.351 105 M C 0.304 176.513 176.300 -0.151 0.000 1.395 105 M CA 0.264 55.502 55.300 -0.102 0.000 1.117 105 M CB 0.309 32.871 32.600 -0.064 0.000 1.708 105 M HN 0.323 nan 8.290 nan 0.000 0.468 106 R N 4.017 124.394 120.500 -0.205 0.000 2.824 106 R HA 0.597 4.934 4.340 -0.005 0.000 0.267 106 R C -2.273 173.828 176.300 -0.331 0.000 1.035 106 R CA -0.769 55.131 56.100 -0.333 0.000 0.887 106 R CB 0.555 30.457 30.300 -0.663 0.000 1.262 106 R HN 0.977 nan 8.270 nan 0.000 0.487 107 C N 0.006 119.223 119.300 -0.138 0.000 3.302 107 C HA 0.895 5.352 4.460 -0.005 0.000 0.347 107 C C -0.550 174.744 174.990 0.507 0.000 1.218 107 C CA -0.319 58.788 59.018 0.149 0.000 1.234 107 C CB 1.313 29.154 27.740 0.169 0.000 1.551 107 C HN 1.156 nan 8.230 nan 0.000 0.501 108 A N 1.447 124.605 122.820 0.563 0.000 2.303 108 A HA 0.849 5.166 4.320 -0.005 0.000 0.317 108 A C -0.609 177.135 177.584 0.268 0.000 1.149 108 A CA -0.517 51.763 52.037 0.405 0.000 0.822 108 A CB 0.902 20.068 19.000 0.277 0.000 1.131 108 A HN 1.671 nan 8.150 nan 0.000 0.493 109 V N 1.868 121.905 119.914 0.205 0.000 2.487 109 V HA 0.311 4.428 4.120 -0.005 0.000 0.298 109 V C -0.464 175.691 176.094 0.101 0.000 1.028 109 V CA -0.118 62.272 62.300 0.150 0.000 0.860 109 V CB 1.741 33.652 31.823 0.147 0.000 0.991 109 V HN 1.031 nan 8.190 nan 0.000 0.427 110 D N 1.166 121.584 120.400 0.029 0.000 2.479 110 D HA 0.153 4.790 4.640 -0.005 0.000 0.218 110 D C 0.959 177.202 176.300 -0.095 0.000 1.177 110 D CA 0.071 54.068 54.000 -0.004 0.000 0.830 110 D CB 0.519 41.321 40.800 0.004 0.000 1.014 110 D HN 0.542 nan 8.370 nan 0.000 0.503 111 D N -0.456 119.770 120.400 -0.289 0.000 2.234 111 D HA -0.007 4.629 4.640 -0.005 0.000 0.205 111 D C 0.269 176.252 176.300 -0.527 0.000 0.962 111 D CA 0.672 54.351 54.000 -0.536 0.000 0.855 111 D CB 0.254 40.507 40.800 -0.911 0.000 0.951 111 D HN 0.224 nan 8.370 nan 0.000 0.500 112 F N -0.182 119.827 119.950 0.099 0.000 2.518 112 F HA 0.544 5.068 4.527 -0.005 0.000 0.338 112 F C 1.640 177.497 175.800 0.095 0.000 1.065 112 F CA -1.265 56.794 58.000 0.098 0.000 1.012 112 F CB 0.471 39.541 39.000 0.117 0.000 1.297 112 F HN -0.260 nan 8.300 nan 0.000 0.489 113 A N -0.382 122.618 122.820 0.301 0.000 2.024 113 A HA -0.017 4.300 4.320 -0.005 0.000 0.220 113 A C 0.839 178.544 177.584 0.202 0.000 1.164 113 A CA 1.435 53.590 52.037 0.197 0.000 0.643 113 A CB -1.073 18.026 19.000 0.165 0.000 0.806 113 A HN 0.633 nan 8.150 nan 0.000 0.451 114 T N -0.142 114.586 114.554 0.291 0.000 2.794 114 T HA 0.460 4.807 4.350 -0.005 0.000 0.280 114 T C -0.037 174.822 174.700 0.265 0.000 0.987 114 T CA -0.607 61.659 62.100 0.276 0.000 0.993 114 T CB 1.505 70.632 68.868 0.432 0.000 0.939 114 T HN 0.453 nan 8.240 nan 0.000 0.449 115 R N 2.988 123.566 120.500 0.130 0.000 2.491 115 R HA 0.350 4.687 4.340 -0.005 0.000 0.283 115 R C -0.765 175.580 176.300 0.074 0.000 1.072 115 R CA -0.272 55.882 56.100 0.091 0.000 1.048 115 R CB 0.133 30.434 30.300 0.001 0.000 0.983 115 R HN 0.566 nan 8.270 nan 0.000 0.450 116 L N 6.175 127.466 121.223 0.114 0.000 2.295 116 L HA 0.436 4.773 4.340 -0.005 0.000 0.285 116 L C -0.584 176.240 176.870 -0.078 0.000 1.035 116 L CA -0.775 54.082 54.840 0.028 0.000 0.806 116 L CB 1.341 43.476 42.059 0.127 0.000 1.214 116 L HN 0.506 nan 8.230 nan 0.000 0.426 117 L N 3.679 124.776 121.223 -0.210 0.000 2.349 117 L HA 0.516 4.853 4.340 -0.005 0.000 0.278 117 L C -1.108 175.686 176.870 -0.127 0.000 0.996 117 L CA -0.266 54.556 54.840 -0.030 0.000 0.825 117 L CB 1.591 43.658 42.059 0.014 0.000 1.243 117 L HN 0.381 nan 8.230 nan 0.000 0.412 118 F N 4.640 124.757 119.950 0.279 0.000 2.426 118 F HA 0.655 5.178 4.527 -0.005 0.000 0.348 118 F C 0.307 176.167 175.800 0.099 0.000 1.124 118 F CA -0.697 57.425 58.000 0.203 0.000 1.008 118 F CB 1.529 40.603 39.000 0.123 0.000 1.139 118 F HN 0.267 nan 8.300 nan 0.000 0.452 119 I N -1.225 119.497 120.570 0.254 0.000 3.145 119 I HA 0.694 4.861 4.170 -0.005 0.000 0.313 119 I C -1.509 174.664 176.117 0.093 0.000 1.122 119 I CA -1.038 60.324 61.300 0.104 0.000 0.987 119 I CB 2.365 40.423 38.000 0.097 0.000 1.236 119 I HN 0.286 nan 8.210 nan 0.000 0.453 120 D N 1.388 121.801 120.400 0.023 0.000 2.461 120 D HA 0.313 4.950 4.640 -0.005 0.000 0.240 120 D C 0.499 176.829 176.300 0.050 0.000 1.094 120 D CA -0.426 53.581 54.000 0.010 0.000 0.868 120 D CB 1.459 42.216 40.800 -0.071 0.000 1.062 120 D HN 0.645 nan 8.370 nan 0.000 0.530 121 S N 1.530 117.306 115.700 0.127 0.000 2.558 121 S HA 0.034 4.501 4.470 -0.005 0.000 0.217 121 S C 0.946 175.619 174.600 0.121 0.000 0.975 121 S CA -0.273 58.007 58.200 0.134 0.000 0.912 121 S CB -0.428 62.903 63.200 0.219 0.000 0.776 121 S HN 0.414 nan 8.310 nan 0.000 0.526 122 S N 1.504 117.306 115.700 0.170 0.000 2.585 122 S HA 0.458 4.924 4.470 -0.005 0.000 0.273 122 S C -0.173 174.474 174.600 0.078 0.000 1.339 122 S CA -0.750 57.551 58.200 0.167 0.000 1.028 122 S CB 0.857 64.132 63.200 0.124 0.000 0.906 122 S HN 0.488 nan 8.310 nan 0.000 0.528 123 R N 0.984 121.519 120.500 0.058 0.000 2.538 123 R HA 0.515 4.852 4.340 -0.005 0.000 0.292 123 R C -0.593 175.712 176.300 0.009 0.000 1.008 123 R CA -0.592 55.526 56.100 0.029 0.000 0.896 123 R CB 1.707 32.015 30.300 0.013 0.000 1.187 123 R HN 0.960 nan 8.270 nan 0.000 0.440 124 A N 1.644 124.462 122.820 -0.003 0.000 2.567 124 A HA 0.351 4.668 4.320 -0.005 0.000 0.240 124 A C 1.168 178.741 177.584 -0.018 0.000 1.053 124 A CA 1.167 53.202 52.037 -0.004 0.000 0.755 124 A CB -0.220 18.776 19.000 -0.007 0.000 0.978 124 A HN 1.184 nan 8.150 nan 0.000 0.507 125 G N 1.013 109.809 108.800 -0.007 0.000 2.147 125 G HA2 -0.021 3.936 3.960 -0.005 0.000 0.244 125 G HA3 -0.021 3.936 3.960 -0.005 0.000 0.244 125 G C 0.328 175.221 174.900 -0.013 0.000 1.005 125 G CA 0.957 46.049 45.100 -0.013 0.000 0.713 125 G HN 2.062 nan 8.290 nan 0.000 0.515 126 T N -2.062 112.491 114.554 -0.001 0.000 2.885 126 T HA 0.590 4.937 4.350 -0.005 0.000 0.322 126 T C 1.166 175.902 174.700 0.059 0.000 1.387 126 T CA 0.724 62.833 62.100 0.015 0.000 1.041 126 T CB 1.298 70.162 68.868 -0.008 0.000 1.287 126 T HN 0.267 nan 8.240 nan 0.000 0.491 127 S N 1.426 117.186 115.700 0.100 0.000 2.470 127 S HA 0.134 4.600 4.470 -0.005 0.000 0.225 127 S C 0.772 175.545 174.600 0.288 0.000 1.006 127 S CA 0.297 58.627 58.200 0.217 0.000 0.934 127 S CB -0.042 63.294 63.200 0.226 0.000 0.778 127 S HN 0.521 nan 8.310 nan 0.000 0.517 128 K N 1.867 122.344 120.400 0.128 0.000 2.469 128 K HA 0.194 4.511 4.320 -0.005 0.000 0.274 128 K C 0.682 177.117 176.600 -0.276 0.000 0.983 128 K CA 0.060 56.359 56.287 0.020 0.000 0.974 128 K CB 0.177 32.695 32.500 0.029 0.000 0.913 128 K HN 0.246 nan 8.250 nan 0.000 0.493 129 G N 1.298 109.724 108.800 -0.623 0.000 2.537 129 G HA2 0.267 4.224 3.960 -0.005 0.000 0.273 129 G HA3 0.267 4.224 3.960 -0.005 0.000 0.273 129 G C -1.322 173.505 174.900 -0.120 0.000 1.189 129 G CA -0.542 44.018 45.100 -0.900 0.000 0.881 129 G HN 0.686 nan 8.290 nan 0.000 0.535 130 W N 1.770 122.905 121.300 -0.274 0.000 3.800 130 W HA 0.391 5.048 4.660 -0.005 0.000 0.299 130 W C -2.075 174.386 176.519 -0.095 0.000 1.231 130 W CA -0.776 56.484 57.345 -0.143 0.000 1.232 130 W CB 1.113 30.507 29.460 -0.110 0.000 1.291 130 W HN 0.362 nan 8.180 nan 0.000 0.514 131 L N 5.616 126.405 121.223 -0.724 0.000 2.255 131 L HA 0.233 4.570 4.340 -0.005 0.000 0.289 131 L C 1.241 177.778 176.870 -0.555 0.000 1.046 131 L CA -0.331 54.216 54.840 -0.489 0.000 0.816 131 L CB 1.325 43.134 42.059 -0.416 0.000 1.197 131 L HN 0.364 nan 8.230 nan 0.000 0.427 132 T N -2.451 112.033 114.554 -0.115 0.000 2.932 132 T HA -0.045 4.302 4.350 -0.005 0.000 0.312 132 T C 1.028 175.732 174.700 0.007 0.000 1.071 132 T CA -0.586 61.569 62.100 0.091 0.000 1.128 132 T CB 1.071 70.016 68.868 0.128 0.000 0.984 132 T HN 0.637 nan 8.240 nan 0.000 0.549 133 D N 1.744 122.192 120.400 0.080 0.000 2.248 133 D HA -0.260 4.377 4.640 -0.005 0.000 0.189 133 D C 1.823 178.134 176.300 0.019 0.000 1.011 133 D CA 2.481 56.504 54.000 0.038 0.000 0.868 133 D CB -0.085 40.758 40.800 0.071 0.000 0.931 133 D HN 0.975 nan 8.370 nan 0.000 0.449 134 E N -1.800 118.423 120.200 0.040 0.000 2.474 134 E HA 0.046 4.393 4.350 -0.005 0.000 0.194 134 E C 1.755 178.407 176.600 0.088 0.000 1.041 134 E CA 0.396 56.831 56.400 0.057 0.000 0.874 134 E CB -0.109 29.624 29.700 0.055 0.000 0.914 134 E HN 0.098 nan 8.360 nan 0.000 0.498 135 T N 2.115 116.698 114.554 0.049 0.000 2.674 135 T HA -0.110 4.237 4.350 -0.005 0.000 0.265 135 T C 1.929 176.701 174.700 0.119 0.000 1.039 135 T CA 1.339 63.481 62.100 0.071 0.000 1.150 135 T CB -0.234 68.635 68.868 0.002 0.000 0.864 135 T HN 0.155 nan 8.240 nan 0.000 0.427 136 I N 1.217 121.795 120.570 0.013 0.000 2.118 136 I HA -0.238 3.929 4.170 -0.005 0.000 0.241 136 I C 2.818 178.943 176.117 0.013 0.000 1.070 136 I CA 1.438 62.725 61.300 -0.022 0.000 1.327 136 I CB -0.572 37.371 38.000 -0.094 0.000 1.034 136 I HN 0.262 nan 8.210 nan 0.000 0.405 137 S N -0.024 115.696 115.700 0.032 0.000 2.370 137 S HA -0.270 4.197 4.470 -0.005 0.000 0.226 137 S C 1.848 176.480 174.600 0.053 0.000 1.033 137 S CA 1.462 59.678 58.200 0.026 0.000 1.011 137 S CB -0.543 62.676 63.200 0.032 0.000 0.852 137 S HN 0.580 nan 8.310 nan 0.000 0.457 138 W N 1.257 122.523 121.300 -0.056 0.000 2.379 138 W HA -0.001 4.656 4.660 -0.005 0.000 0.307 138 W C 1.727 178.205 176.519 -0.069 0.000 1.200 138 W CA 0.799 58.116 57.345 -0.048 0.000 1.297 138 W CB -0.573 28.871 29.460 -0.027 0.000 1.140 138 W HN 0.264 nan 8.180 nan 0.000 0.507 139 L N 1.277 122.549 121.223 0.082 0.000 1.997 139 L HA -0.278 4.059 4.340 -0.005 0.000 0.216 139 L C 2.432 179.102 176.870 -0.335 0.000 1.074 139 L CA 2.499 57.249 54.840 -0.151 0.000 0.763 139 L CB -1.707 40.346 42.059 -0.010 0.000 0.890 139 L HN 0.198 nan 8.230 nan 0.000 0.434 140 E N -1.369 118.686 120.200 -0.241 0.000 2.153 140 E HA -0.195 4.152 4.350 -0.005 0.000 0.194 140 E C 2.131 178.538 176.600 -0.321 0.000 0.988 140 E CA 0.895 57.111 56.400 -0.306 0.000 0.811 140 E CB 0.035 29.671 29.700 -0.107 0.000 0.746 140 E HN 0.510 nan 8.360 nan 0.000 0.466 141 A N 0.753 123.402 122.820 -0.285 0.000 1.902 141 A HA -0.208 4.109 4.320 -0.005 0.000 0.217 141 A C 2.086 179.481 177.584 -0.315 0.000 1.181 141 A CA 1.157 53.045 52.037 -0.248 0.000 0.623 141 A CB -0.313 18.539 19.000 -0.247 0.000 0.818 141 A HN 0.200 nan 8.150 nan 0.000 0.443 142 Q N -0.134 119.344 119.800 -0.537 0.000 2.079 142 Q HA -0.062 4.275 4.340 -0.005 0.000 0.200 142 Q C 2.181 177.952 176.000 -0.381 0.000 0.974 142 Q CA 1.333 56.823 55.803 -0.520 0.000 0.840 142 Q CB -0.527 27.766 28.738 -0.741 0.000 0.898 142 Q HN 0.731 nan 8.270 nan 0.000 0.430 143 L N -0.807 120.130 121.223 -0.477 0.000 2.072 143 L HA -0.096 4.241 4.340 -0.005 0.000 0.205 143 L C 2.322 178.936 176.870 -0.426 0.000 1.079 143 L CA 0.792 55.301 54.840 -0.551 0.000 0.752 143 L CB -0.530 40.934 42.059 -0.991 0.000 0.906 143 L HN 0.053 nan 8.230 nan 0.000 0.436 144 F N 1.275 120.911 119.950 -0.524 0.000 2.102 144 F HA -0.221 4.303 4.527 -0.005 0.000 0.298 144 F C 2.259 178.000 175.800 -0.098 0.000 1.105 144 F CA 1.735 59.641 58.000 -0.157 0.000 1.239 144 F CB 0.024 38.980 39.000 -0.075 0.000 0.991 144 F HN 0.018 nan 8.300 nan 0.000 0.474 145 E N -0.872 119.322 120.200 -0.010 0.000 2.489 145 E HA 0.076 4.423 4.350 -0.005 0.000 0.193 145 E C 1.963 178.498 176.600 -0.109 0.000 1.057 145 E CA 0.401 56.766 56.400 -0.058 0.000 0.866 145 E CB -0.105 29.593 29.700 -0.003 0.000 0.916 145 E HN 0.504 nan 8.360 nan 0.000 0.500 146 G N 0.098 108.815 108.800 -0.139 0.000 2.838 146 G HA2 0.222 4.179 3.960 -0.005 0.000 0.210 146 G HA3 0.222 4.179 3.960 -0.005 0.000 0.210 146 G C 0.993 175.836 174.900 -0.096 0.000 1.153 146 G CA 0.190 45.218 45.100 -0.120 0.000 0.778 146 G HN 0.419 nan 8.290 nan 0.000 0.539 147 G N 1.111 109.845 108.800 -0.110 0.000 2.611 147 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.301 147 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.301 147 G C 0.778 175.647 174.900 -0.052 0.000 1.233 147 G CA 0.697 45.746 45.100 -0.085 0.000 0.993 147 G HN 0.228 nan 8.290 nan 0.000 0.553 148 D N 0.963 121.341 120.400 -0.037 0.000 2.234 148 D HA 0.049 4.686 4.640 -0.005 0.000 0.205 148 D C 1.522 177.814 176.300 -0.013 0.000 0.962 148 D CA 0.990 54.978 54.000 -0.020 0.000 0.855 148 D CB -0.077 40.714 40.800 -0.014 0.000 0.951 148 D HN 0.587 nan 8.370 nan 0.000 0.500 149 K N 2.047 122.439 120.400 -0.014 0.000 2.473 149 K HA -0.002 4.315 4.320 -0.005 0.000 0.277 149 K C -2.433 174.162 176.600 -0.009 0.000 1.052 149 K CA -0.911 55.376 56.287 0.001 0.000 1.114 149 K CB 0.532 33.033 32.500 0.001 0.000 0.869 149 K HN -0.114 nan 8.250 nan 0.000 0.481 150 P HA 0.040 nan 4.420 nan 0.000 0.270 150 P C -1.464 175.807 177.300 -0.048 0.000 1.223 150 P CA -0.248 62.842 63.100 -0.017 0.000 0.785 150 P CB 1.171 32.880 31.700 0.016 0.000 0.923 151 A N 0.920 123.667 122.820 -0.121 0.000 2.386 151 A HA 0.716 5.033 4.320 -0.005 0.000 0.311 151 A C -0.394 177.000 177.584 -0.316 0.000 1.068 151 A CA -0.368 51.563 52.037 -0.177 0.000 0.743 151 A CB 1.191 20.080 19.000 -0.184 0.000 1.258 151 A HN 0.543 nan 8.150 nan 0.000 0.429 152 T N 0.165 114.482 114.554 -0.395 0.000 2.876 152 T HA 0.722 5.069 4.350 -0.005 0.000 0.289 152 T C -0.747 173.591 174.700 -0.604 0.000 1.014 152 T CA -0.470 61.235 62.100 -0.658 0.000 0.986 152 T CB 0.613 68.815 68.868 -1.110 0.000 1.021 152 T HN 0.475 nan 8.240 nan 0.000 0.458 153 I N 3.183 123.349 120.570 -0.674 0.000 2.441 153 I HA 0.479 4.646 4.170 -0.005 0.000 0.295 153 I C -1.014 174.708 176.117 -0.659 0.000 0.994 153 I CA -1.083 59.921 61.300 -0.493 0.000 1.144 153 I CB 1.579 39.404 38.000 -0.293 0.000 1.314 153 I HN 0.622 nan 8.210 nan 0.000 0.445 154 F N 6.986 126.810 119.950 -0.210 0.000 2.426 154 F HA 0.592 5.116 4.527 -0.005 0.000 0.348 154 F C 0.227 176.079 175.800 0.087 0.000 1.124 154 F CA -0.664 57.322 58.000 -0.024 0.000 1.008 154 F CB 1.433 40.413 39.000 -0.034 0.000 1.139 154 F HN 0.283 nan 8.300 nan 0.000 0.452 155 M N 0.723 120.484 119.600 0.268 0.000 2.575 155 M HA 0.474 4.951 4.480 -0.005 0.000 0.284 155 M C -0.374 176.092 176.300 0.277 0.000 1.253 155 M CA -0.809 54.634 55.300 0.238 0.000 0.861 155 M CB 2.149 34.829 32.600 0.133 0.000 1.733 155 M HN 0.568 nan 8.290 nan 0.000 0.462 156 H N 0.464 119.635 119.070 0.168 0.000 2.333 156 H HA 0.175 4.727 4.556 -0.005 0.000 0.302 156 H C -0.370 174.955 175.328 -0.005 0.000 1.075 156 H CA 2.005 58.108 56.048 0.092 0.000 1.348 156 H CB 0.104 29.875 29.762 0.016 0.000 1.393 156 H HN 0.728 nan 8.280 nan 0.000 0.509 157 H N 1.361 120.396 119.070 -0.059 0.000 2.502 157 H HA 0.231 4.784 4.556 -0.005 0.000 0.327 157 H C -2.185 173.099 175.328 -0.072 0.000 1.099 157 H CA -2.371 53.556 56.048 -0.202 0.000 1.323 157 H CB 0.802 30.442 29.762 -0.203 0.000 1.450 157 H HN 0.318 nan 8.280 nan 0.000 0.502 158 P HA -0.016 nan 4.420 nan 0.000 0.267 158 P C -2.162 175.161 177.300 0.038 0.000 1.209 158 P CA -1.421 61.715 63.100 0.060 0.000 0.763 158 P CB 1.017 32.769 31.700 0.085 0.000 0.816 159 P HA 0.029 nan 4.420 nan 0.000 0.245 159 P C 0.128 177.393 177.300 -0.058 0.000 1.212 159 P CA 0.738 63.807 63.100 -0.051 0.000 0.774 159 P CB 0.115 31.758 31.700 -0.096 0.000 0.999 160 L N -3.932 117.273 121.223 -0.029 0.000 2.540 160 L HA 0.775 5.112 4.340 -0.005 0.000 0.256 160 L C -3.088 173.795 176.870 0.022 0.000 1.001 160 L CA -2.782 52.043 54.840 -0.024 0.000 0.843 160 L CB 1.665 43.678 42.059 -0.077 0.000 1.436 160 L HN -0.447 nan 8.230 nan 0.000 0.410 161 P HA 0.166 nan 4.420 nan 0.000 0.268 161 P C -0.178 177.165 177.300 0.072 0.000 1.205 161 P CA -0.047 63.081 63.100 0.045 0.000 0.771 161 P CB 1.184 32.904 31.700 0.033 0.000 0.858 162 L N 0.885 122.163 121.223 0.092 0.000 2.858 162 L HA 0.307 4.644 4.340 -0.005 0.000 0.251 162 L C 1.504 178.520 176.870 0.244 0.000 1.149 162 L CA 0.414 55.355 54.840 0.169 0.000 0.955 162 L CB -0.042 42.139 42.059 0.204 0.000 1.289 162 L HN 0.713 nan 8.230 nan 0.000 0.542 163 G N 0.821 109.694 108.800 0.121 0.000 2.157 163 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.248 163 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.248 163 G C 0.076 174.844 174.900 -0.219 0.000 0.979 163 G CA 0.136 45.310 45.100 0.124 0.000 0.650 163 G HN 0.493 nan 8.290 nan 0.000 0.529 164 N N 0.496 118.956 118.700 -0.400 0.000 2.402 164 N HA 0.569 5.306 4.740 -0.005 0.000 0.252 164 N C 1.721 177.031 175.510 -0.334 0.000 1.118 164 N CA 0.583 53.245 53.050 -0.647 0.000 0.945 164 N CB 0.477 38.687 38.487 -0.461 0.000 1.147 164 N HN 0.415 nan 8.380 nan 0.000 0.495 165 A N 3.260 125.891 122.820 -0.315 0.000 1.903 165 A HA -0.278 4.039 4.320 -0.005 0.000 0.219 165 A C 2.011 179.519 177.584 -0.126 0.000 1.191 165 A CA 1.516 53.436 52.037 -0.196 0.000 0.638 165 A CB -0.586 18.325 19.000 -0.147 0.000 0.823 165 A HN 0.846 nan 8.150 nan 0.000 0.451 166 Q N -1.985 117.747 119.800 -0.114 0.000 2.049 166 Q HA -0.091 4.246 4.340 -0.005 0.000 0.198 166 Q C 1.916 177.889 176.000 -0.045 0.000 0.971 166 Q CA 1.433 57.194 55.803 -0.072 0.000 0.833 166 Q CB -0.095 28.609 28.738 -0.057 0.000 0.896 166 Q HN 0.563 nan 8.270 nan 0.000 0.434 167 M N 0.205 119.772 119.600 -0.056 0.000 2.514 167 M HA -0.015 4.462 4.480 -0.005 0.000 0.258 167 M C 0.960 177.301 176.300 0.067 0.000 1.119 167 M CA 0.777 56.079 55.300 0.005 0.000 1.111 167 M CB -0.315 32.284 32.600 -0.002 0.000 1.390 167 M HN 0.085 nan 8.290 nan 0.000 0.475 168 D N 0.956 121.361 120.400 0.009 0.000 2.097 168 D HA -0.066 4.571 4.640 -0.005 0.000 0.197 168 D C -0.730 175.602 176.300 0.053 0.000 0.984 168 D CA 1.348 55.364 54.000 0.027 0.000 0.826 168 D CB -1.416 39.369 40.800 -0.024 0.000 0.973 168 D HN 0.256 nan 8.370 nan 0.000 0.460 169 P HA -0.044 nan 4.420 nan 0.000 0.225 169 P C 1.106 178.462 177.300 0.094 0.000 1.148 169 P CA 0.881 64.010 63.100 0.048 0.000 0.779 169 P CB -0.274 31.441 31.700 0.024 0.000 0.780 170 I N -4.894 115.766 120.570 0.151 0.000 3.816 170 I HA 0.530 4.696 4.170 -0.005 0.000 0.334 170 I C 0.686 177.004 176.117 0.336 0.000 1.551 170 I CA -1.003 60.449 61.300 0.255 0.000 1.153 170 I CB 0.029 38.229 38.000 0.333 0.000 1.197 170 I HN -0.264 nan 8.210 nan 0.000 0.439 171 A N 0.782 123.730 122.820 0.213 0.000 2.256 171 A HA 0.260 4.577 4.320 -0.005 0.000 0.276 171 A C 0.294 177.925 177.584 0.077 0.000 1.259 171 A CA -0.282 51.860 52.037 0.175 0.000 0.813 171 A CB 0.186 19.258 19.000 0.120 0.000 1.200 171 A HN 0.594 nan 8.150 nan 0.000 0.506 172 C N 0.406 119.728 119.300 0.037 0.000 2.595 172 C HA 0.210 4.667 4.460 -0.005 0.000 0.374 172 C C 1.660 176.649 174.990 -0.001 0.000 1.250 172 C CA 0.075 59.065 59.018 -0.048 0.000 1.595 172 C CB -2.189 25.523 27.740 -0.046 0.000 2.257 172 C HN 1.021 nan 8.230 nan 0.000 0.568 173 E N 3.378 123.615 120.200 0.062 0.000 2.070 173 E HA -0.248 4.098 4.350 -0.005 0.000 0.197 173 E C 1.478 178.171 176.600 0.155 0.000 1.004 173 E CA 2.074 58.568 56.400 0.156 0.000 0.805 173 E CB -0.010 29.865 29.700 0.292 0.000 0.744 173 E HN 0.985 nan 8.360 nan 0.000 0.451 174 N N -1.254 117.432 118.700 -0.023 0.000 2.327 174 N HA 0.102 4.839 4.740 -0.005 0.000 0.231 174 N C 1.428 176.710 175.510 -0.381 0.000 1.130 174 N CA 0.280 53.171 53.050 -0.264 0.000 0.845 174 N CB 0.659 38.664 38.487 -0.803 0.000 1.073 174 N HN 0.082 nan 8.380 nan 0.000 0.496 175 G N 1.768 110.481 108.800 -0.147 0.000 2.499 175 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.221 175 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.221 175 G C 1.396 176.195 174.900 -0.168 0.000 1.109 175 G CA 1.076 46.085 45.100 -0.153 0.000 0.749 175 G HN 0.727 nan 8.290 nan 0.000 0.568 176 H N 0.313 119.296 119.070 -0.145 0.000 2.457 176 H HA 0.041 4.594 4.556 -0.005 0.000 0.297 176 H C 2.123 177.373 175.328 -0.128 0.000 1.092 176 H CA 1.085 57.048 56.048 -0.142 0.000 1.309 176 H CB -0.254 29.450 29.762 -0.097 0.000 1.382 176 H HN 0.195 nan 8.280 nan 0.000 0.535 177 R N 0.477 120.641 120.500 -0.560 0.000 2.148 177 R HA -0.017 4.320 4.340 -0.005 0.000 0.227 177 R C 2.429 178.603 176.300 -0.211 0.000 1.103 177 R CA 0.553 56.423 56.100 -0.383 0.000 0.983 177 R CB -0.717 29.303 30.300 -0.468 0.000 0.874 177 R HN 0.359 nan 8.270 nan 0.000 0.451 178 L N 0.190 121.290 121.223 -0.205 0.000 2.127 178 L HA 0.021 4.357 4.340 -0.005 0.000 0.203 178 L C 1.848 178.655 176.870 -0.104 0.000 1.080 178 L CA 1.162 55.919 54.840 -0.137 0.000 0.768 178 L CB -0.538 41.434 42.059 -0.145 0.000 0.924 178 L HN -0.052 nan 8.230 nan 0.000 0.444 179 L N 0.423 121.553 121.223 -0.156 0.000 2.081 179 L HA -0.213 4.124 4.340 -0.005 0.000 0.212 179 L C 2.688 179.550 176.870 -0.014 0.000 1.080 179 L CA 2.055 56.779 54.840 -0.193 0.000 0.754 179 L CB -1.502 40.316 42.059 -0.401 0.000 0.893 179 L HN 0.390 nan 8.230 nan 0.000 0.433 180 A N -1.402 121.412 122.820 -0.011 0.000 1.940 180 A HA -0.185 4.132 4.320 -0.005 0.000 0.219 180 A C 2.168 179.791 177.584 0.065 0.000 1.176 180 A CA 1.565 53.622 52.037 0.034 0.000 0.631 180 A CB -0.635 18.368 19.000 0.005 0.000 0.814 180 A HN 0.326 nan 8.150 nan 0.000 0.446 181 L N -0.308 120.964 121.223 0.082 0.000 2.141 181 L HA -0.110 4.227 4.340 -0.005 0.000 0.209 181 L C 2.699 179.716 176.870 0.246 0.000 1.094 181 L CA 1.819 56.791 54.840 0.220 0.000 0.763 181 L CB -0.590 41.550 42.059 0.134 0.000 0.908 181 L HN 0.427 nan 8.230 nan 0.000 0.437 182 V N -3.021 116.972 119.914 0.132 0.000 2.719 182 V HA -0.133 3.984 4.120 -0.005 0.000 0.252 182 V C 2.021 178.182 176.094 0.111 0.000 1.065 182 V CA 1.218 63.593 62.300 0.125 0.000 1.086 182 V CB -0.469 31.419 31.823 0.108 0.000 0.700 182 V HN 0.482 nan 8.190 nan 0.000 0.467 183 E N 0.036 120.307 120.200 0.118 0.000 2.204 183 E HA -0.131 4.216 4.350 -0.005 0.000 0.194 183 E C 2.274 178.843 176.600 -0.052 0.000 0.989 183 E CA 1.107 57.536 56.400 0.049 0.000 0.824 183 E CB -0.034 29.712 29.700 0.077 0.000 0.756 183 E HN 0.588 nan 8.360 nan 0.000 0.477 184 R N -0.565 119.870 120.500 -0.108 0.000 2.279 184 R HA 0.111 4.448 4.340 -0.005 0.000 0.195 184 R C -0.354 175.561 176.300 -0.642 0.000 0.905 184 R CA 0.068 55.939 56.100 -0.382 0.000 1.044 184 R CB 0.618 30.632 30.300 -0.477 0.000 1.056 184 R HN -0.045 nan 8.270 nan 0.000 0.535 185 F N 1.553 121.495 119.950 -0.014 0.000 2.434 185 F HA 0.375 4.898 4.527 -0.005 0.000 0.367 185 F C -1.591 174.182 175.800 -0.045 0.000 1.093 185 F CA -2.324 55.658 58.000 -0.030 0.000 1.085 185 F CB 2.001 40.980 39.000 -0.035 0.000 1.322 185 F HN -0.100 nan 8.300 nan 0.000 0.452 186 P HA -0.154 nan 4.420 nan 0.000 0.228 186 P C 1.631 178.943 177.300 0.019 0.000 1.151 186 P CA 0.993 64.104 63.100 0.018 0.000 0.770 186 P CB 0.429 32.123 31.700 -0.010 0.000 0.786 187 S N -0.780 114.952 115.700 0.052 0.000 2.453 187 S HA -0.065 4.402 4.470 -0.005 0.000 0.231 187 S C 0.899 175.474 174.600 -0.041 0.000 1.005 187 S CA -0.066 58.139 58.200 0.008 0.000 0.949 187 S CB -0.745 62.466 63.200 0.018 0.000 0.774 187 S HN 0.055 nan 8.310 nan 0.000 0.510 188 L N 2.803 124.006 121.223 -0.034 0.000 2.268 188 L HA 0.422 4.759 4.340 -0.005 0.000 0.289 188 L C 0.745 177.531 176.870 -0.140 0.000 1.064 188 L CA 0.523 55.298 54.840 -0.108 0.000 0.824 188 L CB 0.941 42.951 42.059 -0.082 0.000 1.202 188 L HN 0.156 nan 8.230 nan 0.000 0.433 189 T N 0.702 115.126 114.554 -0.217 0.000 2.975 189 T HA 0.421 4.768 4.350 -0.005 0.000 0.261 189 T C 0.674 175.143 174.700 -0.384 0.000 0.984 189 T CA -0.374 61.587 62.100 -0.232 0.000 0.911 189 T CB 0.159 68.931 68.868 -0.161 0.000 1.127 189 T HN 0.382 nan 8.240 nan 0.000 0.514 190 R N 0.915 121.067 120.500 -0.580 0.000 2.621 190 R HA 0.679 5.016 4.340 -0.005 0.000 0.292 190 R C -1.347 174.426 176.300 -0.877 0.000 0.969 190 R CA -0.849 54.705 56.100 -0.911 0.000 0.887 190 R CB 1.891 31.351 30.300 -1.400 0.000 1.180 190 R HN 0.345 nan 8.270 nan 0.000 0.450 191 I N 3.354 123.400 120.570 -0.873 0.000 2.447 191 I HA 0.416 4.583 4.170 -0.005 0.000 0.287 191 I C -0.728 174.962 176.117 -0.711 0.000 1.023 191 I CA -0.541 60.356 61.300 -0.671 0.000 1.083 191 I CB 1.329 39.115 38.000 -0.356 0.000 1.245 191 I HN 0.333 nan 8.210 nan 0.000 0.434 192 F N 4.685 124.437 119.950 -0.329 0.000 2.482 192 F HA 0.618 5.141 4.527 -0.005 0.000 0.331 192 F C 0.054 175.919 175.800 0.107 0.000 1.115 192 F CA -0.614 57.344 58.000 -0.071 0.000 0.955 192 F CB 1.704 40.700 39.000 -0.006 0.000 1.136 192 F HN 0.383 nan 8.300 nan 0.000 0.452 193 C N 1.065 120.585 119.300 0.368 0.000 2.889 193 C HA 0.852 5.309 4.460 -0.005 0.000 0.307 193 C C 0.882 176.007 174.990 0.225 0.000 1.251 193 C CA -0.800 58.371 59.018 0.256 0.000 1.593 193 C CB 1.166 28.980 27.740 0.122 0.000 2.104 193 C HN 1.030 nan 8.230 nan 0.000 0.476 194 G N -0.727 108.155 108.800 0.136 0.000 3.182 194 G HA2 0.447 4.404 3.960 -0.005 0.000 0.167 194 G HA3 0.447 4.404 3.960 -0.005 0.000 0.167 194 G C 0.440 175.271 174.900 -0.116 0.000 1.537 194 G CA 1.167 46.292 45.100 0.042 0.000 1.046 194 G HN 1.080 nan 8.290 nan 0.000 0.580 195 H N -1.324 117.482 119.070 -0.439 0.000 4.919 195 H HA -0.215 4.338 4.556 -0.005 0.000 0.068 195 H C 1.889 177.279 175.328 0.103 0.000 0.578 195 H CA 2.381 58.235 56.048 -0.323 0.000 1.013 195 H CB -1.207 28.200 29.762 -0.591 0.000 0.454 195 H HN 0.388 nan 8.280 nan 0.000 0.774 196 N N 1.030 119.787 118.700 0.095 0.000 2.494 196 N HA -0.005 4.732 4.740 -0.005 0.000 0.182 196 N C -0.396 175.221 175.510 0.179 0.000 1.076 196 N CA 1.043 54.154 53.050 0.101 0.000 0.908 196 N CB -0.068 38.487 38.487 0.114 0.000 0.967 196 N HN 0.627 nan 8.380 nan 0.000 0.449 197 H N -0.839 118.206 119.070 -0.041 0.000 2.592 197 H HA -0.164 4.389 4.556 -0.005 0.000 0.323 197 H C -0.521 174.792 175.328 -0.025 0.000 1.117 197 H CA 0.794 56.799 56.048 -0.071 0.000 1.120 197 H CB -1.425 28.234 29.762 -0.172 0.000 1.561 197 H HN 0.148 nan 8.280 nan 0.000 0.409 198 S N 0.264 116.013 115.700 0.082 0.000 2.580 198 S HA 0.318 4.785 4.470 -0.005 0.000 0.281 198 S C -0.905 173.738 174.600 0.071 0.000 1.129 198 S CA -0.917 57.335 58.200 0.087 0.000 0.862 198 S CB 1.679 64.961 63.200 0.136 0.000 1.090 198 S HN 0.340 nan 8.310 nan 0.000 0.451 199 L N 4.511 125.769 121.223 0.059 0.000 2.334 199 L HA 0.554 4.891 4.340 -0.005 0.000 0.286 199 L C 0.158 177.074 176.870 0.077 0.000 1.108 199 L CA 0.306 55.184 54.840 0.063 0.000 0.875 199 L CB 0.461 42.545 42.059 0.042 0.000 1.246 199 L HN 0.801 nan 8.230 nan 0.000 0.439 200 T N 3.671 118.288 114.554 0.105 0.000 2.841 200 T HA 0.723 5.070 4.350 -0.005 0.000 0.283 200 T C -0.475 174.290 174.700 0.108 0.000 1.000 200 T CA -0.865 61.297 62.100 0.103 0.000 0.977 200 T CB 1.552 70.519 68.868 0.165 0.000 0.979 200 T HN 0.532 nan 8.240 nan 0.000 0.446 201 M N 1.870 121.521 119.600 0.084 0.000 2.501 201 M HA 0.767 5.244 4.480 -0.005 0.000 0.293 201 M C -1.138 175.200 176.300 0.063 0.000 1.192 201 M CA -0.638 54.712 55.300 0.084 0.000 0.886 201 M CB 2.262 34.920 32.600 0.096 0.000 1.710 201 M HN 0.696 nan 8.290 nan 0.000 0.457 202 T N 0.177 114.764 114.554 0.054 0.000 2.792 202 T HA 0.432 4.779 4.350 -0.005 0.000 0.303 202 T C -1.875 172.848 174.700 0.039 0.000 1.310 202 T CA -0.389 61.742 62.100 0.052 0.000 1.007 202 T CB 2.637 71.548 68.868 0.071 0.000 1.335 202 T HN 0.853 nan 8.240 nan 0.000 0.504 203 Q N 1.201 121.029 119.800 0.046 0.000 2.365 203 Q HA 0.471 4.808 4.340 -0.005 0.000 0.269 203 Q C -1.976 174.084 176.000 0.100 0.000 1.061 203 Q CA -0.771 55.056 55.803 0.040 0.000 0.816 203 Q CB 2.606 31.346 28.738 0.005 0.000 1.325 203 Q HN 0.708 nan 8.270 nan 0.000 0.446 204 Y N 4.101 124.372 120.300 -0.048 0.000 2.327 204 Y HA 0.267 4.813 4.550 -0.005 0.000 0.325 204 Y C -0.071 175.801 175.900 -0.047 0.000 0.999 204 Y CA -0.239 57.837 58.100 -0.039 0.000 1.195 204 Y CB 0.440 38.878 38.460 -0.037 0.000 1.132 204 Y HN 0.747 nan 8.280 nan 0.000 0.455 205 R N 1.744 122.049 120.500 -0.326 0.000 3.934 205 R HA -0.329 4.008 4.340 -0.005 0.000 0.384 205 R C 0.963 177.206 176.300 -0.096 0.000 0.241 205 R CA 1.961 57.934 56.100 -0.213 0.000 1.241 205 R CB -1.296 28.891 30.300 -0.188 0.000 0.999 205 R HN 0.814 nan 8.270 nan 0.000 0.562 206 Q N 1.181 120.942 119.800 -0.064 0.000 2.432 206 Q HA 0.464 4.800 4.340 -0.005 0.000 0.205 206 Q C 0.463 176.422 176.000 -0.068 0.000 0.945 206 Q CA 1.100 56.869 55.803 -0.056 0.000 0.924 206 Q CB 0.369 29.077 28.738 -0.050 0.000 1.016 206 Q HN 0.561 nan 8.270 nan 0.000 0.503 207 A N 1.743 124.530 122.820 -0.055 0.000 2.309 207 A HA 0.380 4.697 4.320 -0.005 0.000 0.290 207 A C -0.506 177.011 177.584 -0.111 0.000 1.206 207 A CA -0.610 51.364 52.037 -0.106 0.000 0.850 207 A CB 0.258 19.210 19.000 -0.080 0.000 1.118 207 A HN 0.286 nan 8.150 nan 0.000 0.523 208 L N 4.857 125.967 121.223 -0.189 0.000 2.361 208 L HA 0.436 4.773 4.340 -0.005 0.000 0.278 208 L C -0.580 176.112 176.870 -0.296 0.000 1.113 208 L CA 0.193 54.923 54.840 -0.182 0.000 0.849 208 L CB -0.294 41.659 42.059 -0.177 0.000 1.155 208 L HN 0.578 nan 8.230 nan 0.000 0.452 209 I N 4.630 125.099 120.570 -0.169 0.000 2.389 209 I HA 0.352 4.519 4.170 -0.005 0.000 0.288 209 I C -0.047 176.041 176.117 -0.048 0.000 0.999 209 I CA -0.223 60.974 61.300 -0.170 0.000 1.129 209 I CB 1.812 39.757 38.000 -0.091 0.000 1.288 209 I HN 0.653 nan 8.210 nan 0.000 0.444 210 S N 3.869 119.573 115.700 0.007 0.000 2.540 210 S HA 0.627 5.093 4.470 -0.005 0.000 0.275 210 S C -0.363 174.377 174.600 0.233 0.000 1.123 210 S CA -0.552 57.752 58.200 0.172 0.000 0.907 210 S CB 1.635 65.016 63.200 0.303 0.000 1.081 210 S HN 0.714 nan 8.310 nan 0.000 0.476 211 T N 1.909 116.570 114.554 0.178 0.000 2.902 211 T HA 0.748 5.095 4.350 -0.005 0.000 0.280 211 T C -0.478 174.298 174.700 0.127 0.000 0.992 211 T CA -0.624 61.571 62.100 0.159 0.000 1.015 211 T CB 0.599 69.541 68.868 0.123 0.000 1.044 211 T HN 0.356 nan 8.240 nan 0.000 0.520 212 L N 2.305 123.565 121.223 0.062 0.000 2.334 212 L HA 0.544 4.881 4.340 -0.005 0.000 0.273 212 L C -2.143 174.695 176.870 -0.054 0.000 1.013 212 L CA -2.310 52.509 54.840 -0.034 0.000 0.816 212 L CB 1.636 43.592 42.059 -0.173 0.000 1.278 212 L HN 0.541 nan 8.230 nan 0.000 0.431 213 P HA 0.080 nan 4.420 nan 0.000 0.269 213 P C -0.175 177.038 177.300 -0.144 0.000 1.217 213 P CA -0.223 62.839 63.100 -0.063 0.000 0.783 213 P CB 0.404 32.079 31.700 -0.042 0.000 0.898 214 G N 0.039 108.727 108.800 -0.186 0.000 2.537 214 G HA2 0.313 4.270 3.960 -0.005 0.000 0.273 214 G HA3 0.313 4.270 3.960 -0.005 0.000 0.273 214 G C 1.154 175.981 174.900 -0.123 0.000 1.189 214 G CA -0.114 44.826 45.100 -0.267 0.000 0.881 214 G HN 0.524 nan 8.290 nan 0.000 0.535 215 T N -2.265 112.228 114.554 -0.102 0.000 2.995 215 T HA -0.024 4.322 4.350 -0.005 0.000 0.269 215 T C 1.535 176.212 174.700 -0.039 0.000 1.091 215 T CA 1.438 63.498 62.100 -0.067 0.000 1.128 215 T CB -0.055 68.766 68.868 -0.078 0.000 0.891 215 T HN 0.168 nan 8.240 nan 0.000 0.492 216 V N 1.099 121.010 119.914 -0.004 0.000 4.535 216 V HA 0.269 4.385 4.120 -0.005 0.000 0.173 216 V C 0.875 177.046 176.094 0.129 0.000 1.036 216 V CA -0.282 62.050 62.300 0.053 0.000 1.412 216 V CB -0.526 31.318 31.823 0.035 0.000 1.991 216 V HN 0.648 nan 8.190 nan 0.000 0.469 217 H N 1.843 120.909 119.070 -0.007 0.000 2.547 217 H HA 0.615 5.168 4.556 -0.005 0.000 0.362 217 H C -1.081 174.342 175.328 0.158 0.000 1.181 217 H CA -0.557 55.531 56.048 0.066 0.000 1.376 217 H CB 0.771 30.558 29.762 0.041 0.000 1.488 217 H HN 0.368 nan 8.280 nan 0.000 0.583 218 Q N 1.154 121.003 119.800 0.081 0.000 2.351 218 Q HA 0.476 4.813 4.340 -0.005 0.000 0.273 218 Q C -0.483 175.550 176.000 0.056 0.000 1.077 218 Q CA -1.221 54.614 55.803 0.053 0.000 0.843 218 Q CB 3.055 31.837 28.738 0.073 0.000 1.367 218 Q HN 0.566 nan 8.270 nan 0.000 0.449 219 V N 0.760 120.706 119.914 0.053 0.000 2.487 219 V HA 0.634 4.751 4.120 -0.005 0.000 0.298 219 V C -2.563 173.595 176.094 0.106 0.000 1.028 219 V CA -2.118 60.226 62.300 0.072 0.000 0.860 219 V CB 1.982 33.805 31.823 0.000 0.000 0.991 219 V HN 0.596 nan 8.190 nan 0.000 0.427 220 P HA 0.202 nan 4.420 nan 0.000 0.277 220 P C -1.334 176.079 177.300 0.188 0.000 1.240 220 P CA -0.198 62.981 63.100 0.132 0.000 0.798 220 P CB 0.602 32.347 31.700 0.076 0.000 0.979 221 Y N 1.670 122.012 120.300 0.069 0.000 2.436 221 Y HA 0.306 4.853 4.550 -0.005 0.000 0.343 221 Y C -0.475 175.482 175.900 0.095 0.000 1.008 221 Y CA -0.110 58.039 58.100 0.082 0.000 1.241 221 Y CB 0.248 38.753 38.460 0.075 0.000 1.153 221 Y HN 0.342 nan 8.280 nan 0.000 0.521 222 C N 6.206 125.566 119.300 0.100 0.000 2.456 222 C HA 0.215 4.672 4.460 -0.005 0.000 0.325 222 C C 1.208 176.208 174.990 0.015 0.000 1.217 222 C CA -0.556 58.553 59.018 0.152 0.000 1.687 222 C CB 1.276 29.106 27.740 0.150 0.000 2.270 222 C HN 0.966 nan 8.230 nan 0.000 0.499 223 H N 0.746 119.860 119.070 0.073 0.000 2.439 223 H HA 0.054 4.607 4.556 -0.005 0.000 0.299 223 H C 1.789 177.130 175.328 0.021 0.000 1.033 223 H CA 1.307 57.380 56.048 0.041 0.000 1.348 223 H CB 0.399 30.259 29.762 0.164 0.000 1.449 223 H HN 0.799 nan 8.280 nan 0.000 0.544 224 E N 0.708 120.997 120.200 0.148 0.000 2.166 224 E HA -0.071 4.276 4.350 -0.005 0.000 0.192 224 E C -0.206 176.413 176.600 0.032 0.000 0.967 224 E CA 0.053 56.504 56.400 0.085 0.000 0.840 224 E CB 0.193 29.970 29.700 0.128 0.000 0.795 224 E HN 0.230 nan 8.360 nan 0.000 0.470 225 D N 0.372 120.805 120.400 0.056 0.000 2.295 225 D HA 0.049 4.686 4.640 -0.005 0.000 0.248 225 D C 0.531 176.824 176.300 -0.012 0.000 1.154 225 D CA 0.076 54.105 54.000 0.048 0.000 0.857 225 D CB 1.593 42.477 40.800 0.141 0.000 1.117 225 D HN -0.014 nan 8.370 nan 0.000 0.468 226 T N -0.211 114.308 114.554 -0.059 0.000 3.065 226 T HA 0.044 4.391 4.350 -0.005 0.000 0.252 226 T C 0.388 174.987 174.700 -0.170 0.000 1.099 226 T CA -0.478 61.565 62.100 -0.096 0.000 1.063 226 T CB -0.104 68.718 68.868 -0.076 0.000 0.948 226 T HN 0.218 nan 8.240 nan 0.000 0.506 227 D N 4.434 124.678 120.400 -0.260 0.000 2.772 227 D HA 0.036 4.672 4.640 -0.005 0.000 0.227 227 D C -2.094 173.842 176.300 -0.607 0.000 1.114 227 D CA -0.873 52.830 54.000 -0.494 0.000 0.832 227 D CB 0.666 40.987 40.800 -0.798 0.000 1.154 227 D HN 0.249 nan 8.370 nan 0.000 0.514 228 P HA 0.006 nan 4.420 nan 0.000 0.241 228 P C -0.780 176.439 177.300 -0.135 0.000 1.760 228 P CA -0.253 62.727 63.100 -0.199 0.000 1.081 228 P CB -0.476 31.169 31.700 -0.091 0.000 1.975 229 Y N 2.572 122.877 120.300 0.009 0.000 2.379 229 Y HA 0.229 4.776 4.550 -0.004 0.000 0.337 229 Y C 1.115 177.062 175.900 0.078 0.000 1.238 229 Y CA 0.232 58.323 58.100 -0.016 0.000 1.405 229 Y CB 0.162 38.602 38.460 -0.034 0.000 1.310 229 Y HN 0.337 nan 8.280 nan 0.000 0.569 230 Y N -0.701 119.708 120.300 0.182 0.000 2.597 230 Y HA 0.734 5.281 4.550 -0.005 0.000 0.340 230 Y C -1.600 174.380 175.900 0.132 0.000 1.097 230 Y CA -1.824 56.349 58.100 0.122 0.000 1.037 230 Y CB 1.717 40.266 38.460 0.148 0.000 1.305 230 Y HN 0.554 nan 8.280 nan 0.000 0.463 231 D N 0.427 120.944 120.400 0.195 0.000 2.643 231 D HA 0.365 5.001 4.640 -0.005 0.000 0.283 231 D C -1.383 175.040 176.300 0.205 0.000 1.242 231 D CA -0.763 53.300 54.000 0.106 0.000 0.863 231 D CB 1.419 42.227 40.800 0.013 0.000 1.382 231 D HN 0.679 nan 8.370 nan 0.000 0.444 232 L N 1.067 122.382 121.223 0.153 0.000 3.073 232 L HA 0.303 4.640 4.340 -0.005 0.000 0.242 232 L C 0.249 177.175 176.870 0.094 0.000 1.317 232 L CA -0.463 54.465 54.840 0.146 0.000 1.081 232 L CB -0.286 41.864 42.059 0.152 0.000 1.456 232 L HN 0.499 nan 8.230 nan 0.000 0.525 233 S N -0.916 114.829 115.700 0.075 0.000 2.587 233 S HA 0.294 4.761 4.470 -0.005 0.000 0.260 233 S C -2.360 172.269 174.600 0.047 0.000 1.353 233 S CA -1.137 57.093 58.200 0.050 0.000 0.995 233 S CB -0.168 63.054 63.200 0.037 0.000 0.912 233 S HN 0.029 nan 8.310 nan 0.000 0.568 234 P HA 0.275 nan 4.420 nan 0.000 0.264 234 P C -0.690 176.619 177.300 0.014 0.000 1.193 234 P CA 0.151 63.265 63.100 0.024 0.000 0.763 234 P CB 0.120 31.828 31.700 0.014 0.000 0.810 235 A N 3.265 126.089 122.820 0.008 0.000 2.316 235 A HA 0.656 4.973 4.320 -0.005 0.000 0.284 235 A C 0.257 177.833 177.584 -0.013 0.000 1.115 235 A CA 0.084 52.117 52.037 -0.006 0.000 0.812 235 A CB 0.227 19.221 19.000 -0.011 0.000 1.064 235 A HN 0.588 nan 8.150 nan 0.000 0.489 236 S N -0.570 115.116 115.700 -0.023 0.000 2.688 236 S HA 0.753 5.220 4.470 -0.005 0.000 0.275 236 S C -0.269 174.304 174.600 -0.045 0.000 1.175 236 S CA -0.147 58.044 58.200 -0.015 0.000 0.818 236 S CB 0.683 63.871 63.200 -0.020 0.000 1.157 236 S HN 2.039 nan 8.310 nan 0.000 0.482 237 C N -0.238 119.034 119.300 -0.046 0.000 3.307 237 C HA 0.914 5.371 4.460 -0.005 0.000 0.350 237 C C -1.415 173.462 174.990 -0.188 0.000 1.549 237 C CA -0.877 58.062 59.018 -0.133 0.000 1.396 237 C CB 0.085 27.742 27.740 -0.139 0.000 1.970 237 C HN 0.796 nan 8.230 nan 0.000 0.441 238 L N 1.998 123.032 121.223 -0.316 0.000 2.307 238 L HA 0.654 4.990 4.340 -0.005 0.000 0.284 238 L C -0.142 176.348 176.870 -0.633 0.000 1.023 238 L CA -0.557 54.001 54.840 -0.469 0.000 0.810 238 L CB 1.559 43.293 42.059 -0.542 0.000 1.231 238 L HN 0.683 nan 8.230 nan 0.000 0.423 239 M N 3.814 122.929 119.600 -0.808 0.000 2.157 239 M HA 0.327 4.804 4.480 -0.005 0.000 0.354 239 M C -0.717 175.068 176.300 -0.858 0.000 1.170 239 M CA -0.293 54.470 55.300 -0.895 0.000 1.060 239 M CB 0.715 32.559 32.600 -1.258 0.000 1.615 239 M HN 0.501 nan 8.290 nan 0.000 0.460 240 H N 1.840 120.682 119.070 -0.380 0.000 2.504 240 H HA 0.551 5.104 4.556 -0.005 0.000 0.322 240 H C -0.397 174.599 175.328 -0.554 0.000 1.055 240 H CA -0.542 55.229 56.048 -0.461 0.000 1.231 240 H CB 1.731 31.265 29.762 -0.380 0.000 1.417 240 H HN 0.489 nan 8.280 nan 0.000 0.472 241 R N 2.545 122.823 120.500 -0.370 0.000 2.686 241 R HA 0.229 4.566 4.340 -0.005 0.000 0.286 241 R C -1.073 175.027 176.300 -0.334 0.000 0.969 241 R CA -1.103 54.830 56.100 -0.278 0.000 0.898 241 R CB 1.543 31.834 30.300 -0.015 0.000 1.183 241 R HN 0.533 nan 8.270 nan 0.000 0.456 242 Q N 2.601 122.241 119.800 -0.267 0.000 2.314 242 Q HA 0.274 4.611 4.340 -0.005 0.000 0.257 242 Q C -1.439 174.541 176.000 -0.033 0.000 0.975 242 Q CA -0.150 55.580 55.803 -0.123 0.000 0.933 242 Q CB 1.394 30.095 28.738 -0.062 0.000 1.195 242 Q HN 0.362 nan 8.270 nan 0.000 0.426 243 V N 5.508 125.428 119.914 0.010 0.000 2.305 243 V HA 0.619 4.736 4.120 -0.005 0.000 0.275 243 V C 0.917 177.037 176.094 0.043 0.000 1.020 243 V CA 0.014 62.329 62.300 0.024 0.000 0.811 243 V CB 0.145 31.982 31.823 0.023 0.000 1.031 243 V HN 1.043 nan 8.190 nan 0.000 0.439 244 G N 4.673 113.498 108.800 0.042 0.000 2.651 244 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.315 244 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.315 244 G C 0.716 175.655 174.900 0.065 0.000 1.258 244 G CA 0.919 46.048 45.100 0.048 0.000 1.002 244 G HN 0.652 nan 8.290 nan 0.000 0.551 245 E N 1.091 121.330 120.200 0.065 0.000 2.511 245 E HA 0.160 4.507 4.350 -0.005 0.000 0.196 245 E C 1.000 177.663 176.600 0.105 0.000 1.066 245 E CA 0.576 57.023 56.400 0.077 0.000 0.871 245 E CB 0.090 29.826 29.700 0.059 0.000 0.863 245 E HN 0.377 nan 8.360 nan 0.000 0.520 246 Q N -0.302 119.565 119.800 0.111 0.000 2.256 246 Q HA 0.138 4.475 4.340 -0.005 0.000 0.257 246 Q C -0.725 175.404 176.000 0.215 0.000 0.936 246 Q CA -0.401 55.494 55.803 0.153 0.000 0.903 246 Q CB 0.941 29.751 28.738 0.120 0.000 1.263 246 Q HN 0.262 nan 8.270 nan 0.000 0.440 247 W N 5.175 126.522 121.300 0.078 0.000 2.332 247 W HA 0.422 5.079 4.660 -0.005 0.000 0.306 247 W C -0.992 175.616 176.519 0.149 0.000 1.149 247 W CA -0.670 56.742 57.345 0.111 0.000 1.271 247 W CB 0.609 30.130 29.460 0.102 0.000 1.243 247 W HN 0.338 nan 8.180 nan 0.000 0.459 248 V N 3.348 123.366 119.914 0.173 0.000 2.555 248 V HA 0.708 4.825 4.120 -0.005 0.000 0.302 248 V C -0.321 175.927 176.094 0.255 0.000 1.038 248 V CA -0.805 61.653 62.300 0.263 0.000 0.887 248 V CB 1.382 33.313 31.823 0.181 0.000 0.991 248 V HN 0.419 nan 8.190 nan 0.000 0.434 249 S N 4.303 120.232 115.700 0.382 0.000 2.473 249 S HA 0.829 5.296 4.470 -0.005 0.000 0.307 249 S C -1.015 173.714 174.600 0.215 0.000 1.094 249 S CA -0.558 57.796 58.200 0.257 0.000 1.070 249 S CB 1.184 64.638 63.200 0.423 0.000 1.019 249 S HN 1.078 nan 8.310 nan 0.000 0.480 250 Y N 0.013 120.305 120.300 -0.015 0.000 2.477 250 Y HA 0.626 5.172 4.550 -0.005 0.000 0.347 250 Y C -0.413 175.468 175.900 -0.031 0.000 0.981 250 Y CA -1.330 56.766 58.100 -0.008 0.000 1.033 250 Y CB 0.953 39.411 38.460 -0.003 0.000 1.245 250 Y HN 0.561 nan 8.280 nan 0.000 0.455 251 Q N 3.625 123.476 119.800 0.084 0.000 2.297 251 Q HA 0.071 4.408 4.340 -0.005 0.000 0.267 251 Q C -1.131 174.919 176.000 0.083 0.000 1.006 251 Q CA -0.141 55.671 55.803 0.015 0.000 0.896 251 Q CB 0.419 29.167 28.738 0.017 0.000 1.186 251 Q HN 0.857 nan 8.270 nan 0.000 0.392 252 H N 3.360 122.387 119.070 -0.072 0.000 2.595 252 H HA 0.185 4.738 4.556 -0.005 0.000 0.313 252 H C -0.991 174.327 175.328 -0.017 0.000 1.023 252 H CA -0.275 55.764 56.048 -0.016 0.000 1.218 252 H CB 1.341 31.060 29.762 -0.071 0.000 1.403 252 H HN 0.715 nan 8.280 nan 0.000 0.477 253 S N 4.152 119.755 115.700 -0.162 0.000 2.549 253 S HA 0.060 4.527 4.470 -0.005 0.000 0.286 253 S C 1.089 175.711 174.600 0.037 0.000 1.314 253 S CA -0.400 57.768 58.200 -0.054 0.000 1.062 253 S CB 0.228 63.378 63.200 -0.084 0.000 0.865 253 S HN 0.732 nan 8.310 nan 0.000 0.498 254 L N 3.743 124.989 121.223 0.039 0.000 2.728 254 L HA 0.384 4.721 4.340 -0.005 0.000 0.238 254 L C 1.099 177.880 176.870 -0.148 0.000 1.143 254 L CA -0.296 54.541 54.840 -0.004 0.000 0.937 254 L CB -0.355 41.703 42.059 -0.002 0.000 1.225 254 L HN 0.709 nan 8.230 nan 0.000 0.507 255 A N -0.816 121.970 122.820 -0.057 0.000 2.296 255 A HA 0.375 4.692 4.320 -0.005 0.000 0.264 255 A C -0.437 177.024 177.584 -0.205 0.000 1.097 255 A CA -0.199 51.786 52.037 -0.086 0.000 0.811 255 A CB 0.160 19.212 19.000 0.087 0.000 1.072 255 A HN 0.207 nan 8.150 nan 0.000 0.495 256 H N 0.005 119.112 119.070 0.062 0.000 2.488 256 H HA 0.524 5.077 4.556 -0.006 0.000 0.322 256 H C -1.225 174.098 175.328 -0.008 0.000 1.078 256 H CA 0.298 56.284 56.048 -0.103 0.000 1.260 256 H CB 0.898 30.609 29.762 -0.084 0.000 1.425 256 H HN 0.664 nan 8.280 nan 0.000 0.471 257 Y N -0.649 119.705 120.300 0.090 0.000 2.655 257 Y HA 0.653 5.199 4.550 -0.006 0.000 0.336 257 Y C -0.685 175.223 175.900 0.015 0.000 1.154 257 Y CA -1.678 56.453 58.100 0.052 0.000 1.055 257 Y CB 0.419 38.898 38.460 0.030 0.000 1.295 257 Y HN 0.614 nan 8.280 nan 0.000 0.465 258 A N 1.374 124.369 122.820 0.292 0.000 2.440 258 A HA 0.662 4.979 4.320 -0.005 0.000 0.251 258 A C 0.775 178.335 177.584 -0.040 0.000 1.089 258 A CA 0.796 52.923 52.037 0.151 0.000 0.779 258 A CB -0.948 18.267 19.000 0.359 0.000 1.022 258 A HN 2.283 nan 8.150 nan 0.000 0.492 259 G N 1.929 110.343 108.800 -0.643 0.000 2.384 259 G HA2 0.270 4.227 3.960 -0.005 0.000 0.668 259 G HA3 0.270 4.227 3.960 -0.005 0.000 0.668 259 G C -2.960 171.644 174.900 -0.493 0.000 1.280 259 G CA -0.313 44.114 45.100 -1.122 0.000 0.992 259 G HN 1.031 nan 8.290 nan 0.000 0.512 260 P HA 0.714 nan 4.420 nan 0.000 0.283 260 P C -0.508 176.555 177.300 -0.394 0.000 1.278 260 P CA -0.661 62.260 63.100 -0.299 0.000 0.834 260 P CB 0.853 32.541 31.700 -0.022 0.000 1.150 261 W N -0.495 120.844 121.300 0.066 0.000 2.804 261 W HA 0.489 5.149 4.660 0.000 0.000 0.352 261 W C -0.538 176.017 176.519 0.060 0.000 1.153 261 W CA -0.753 56.624 57.345 0.053 0.000 1.119 261 W CB 1.090 30.578 29.460 0.047 0.000 1.448 261 W HN 0.084 nan 8.180 nan 0.000 0.600 262 L N 1.240 122.639 121.223 0.294 0.000 2.325 262 L HA 0.258 4.595 4.340 -0.005 0.000 0.279 262 L C -0.400 176.588 176.870 0.197 0.000 1.054 262 L CA -1.098 53.864 54.840 0.203 0.000 0.804 262 L CB 0.728 42.865 42.059 0.130 0.000 1.200 262 L HN 0.258 nan 8.230 nan 0.000 0.436 263 Y N 3.070 123.419 120.300 0.081 0.000 2.402 263 Y HA 0.101 4.647 4.550 -0.006 0.000 0.333 263 Y C -0.198 175.723 175.900 0.034 0.000 1.076 263 Y CA -0.077 58.053 58.100 0.049 0.000 1.299 263 Y CB 0.544 39.025 38.460 0.035 0.000 1.197 263 Y HN 0.484 nan 8.280 nan 0.000 0.517 264 D N 5.901 125.939 120.400 -0.604 0.000 2.492 264 D HA 0.072 4.709 4.640 -0.005 0.000 0.248 264 D C 0.422 176.280 176.300 -0.737 0.000 1.101 264 D CA -0.275 53.428 54.000 -0.494 0.000 0.840 264 D CB 1.573 42.240 40.800 -0.223 0.000 1.209 264 D HN 0.944 nan 8.370 nan 0.000 0.524 265 E N 3.290 123.146 120.200 -0.574 0.000 2.118 265 E HA -0.228 4.118 4.350 -0.005 0.000 0.195 265 E C 1.418 177.892 176.600 -0.210 0.000 0.992 265 E CA 0.901 57.076 56.400 -0.375 0.000 0.804 265 E CB 0.135 29.781 29.700 -0.090 0.000 0.741 265 E HN 0.582 nan 8.360 nan 0.000 0.458 266 N N 0.437 119.038 118.700 -0.166 0.000 2.270 266 N HA -0.127 4.609 4.740 -0.005 0.000 0.181 266 N C 1.980 177.424 175.510 -0.109 0.000 1.016 266 N CA 0.665 53.653 53.050 -0.104 0.000 0.870 266 N CB -0.023 38.419 38.487 -0.075 0.000 0.979 266 N HN 0.232 nan 8.380 nan 0.000 0.431 267 I N 0.391 120.871 120.570 -0.151 0.000 2.439 267 I HA -0.161 4.006 4.170 -0.005 0.000 0.251 267 I C 2.574 178.616 176.117 -0.125 0.000 1.139 267 I CA 0.494 61.715 61.300 -0.131 0.000 1.438 267 I CB -0.193 37.721 38.000 -0.142 0.000 1.085 267 I HN 0.169 nan 8.210 nan 0.000 0.427 268 S N -0.404 115.194 115.700 -0.171 0.000 2.368 268 S HA -0.100 4.367 4.470 -0.005 0.000 0.224 268 S C 0.955 175.540 174.600 -0.025 0.000 1.029 268 S CA 0.828 58.980 58.200 -0.080 0.000 0.988 268 S CB -0.062 63.110 63.200 -0.047 0.000 0.838 268 S HN 0.480 nan 8.310 nan 0.000 0.462 269 C N 3.049 122.328 119.300 -0.035 0.000 3.164 269 C HA 0.535 4.992 4.460 -0.005 0.000 0.250 269 C C -2.565 172.410 174.990 -0.026 0.000 1.151 269 C CA -1.638 57.370 59.018 -0.016 0.000 1.449 269 C CB 0.166 27.908 27.740 0.004 0.000 1.825 269 C HN 0.458 nan 8.230 nan 0.000 0.478 270 P HA 0.410 nan 4.420 nan 0.000 0.274 270 P C 0.278 177.566 177.300 -0.021 0.000 1.231 270 P CA 0.316 63.398 63.100 -0.030 0.000 0.790 270 P CB 0.744 32.425 31.700 -0.032 0.000 0.951 271 T N 0.000 114.543 114.554 -0.019 0.000 3.816 271 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 271 T CA 0.000 62.092 62.100 -0.014 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