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 3il1_1_E DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.618 176.600 0.030 0.000 0.988 4 K CA 0.000 56.297 56.287 0.017 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 5 T N 2.578 117.149 114.554 0.027 0.000 2.817 5 T HA 0.224 4.575 4.350 0.000 0.000 0.293 5 T C -0.274 174.438 174.700 0.020 0.000 0.964 5 T CA -0.445 61.685 62.100 0.050 0.000 1.085 5 T CB 1.065 69.956 68.868 0.037 0.000 0.921 5 T HN 0.280 nan 8.240 nan 0.000 0.502 6 V N 4.922 124.852 119.914 0.026 0.000 2.455 6 V HA 0.116 4.236 4.120 0.000 0.000 0.273 6 V C 0.391 176.483 176.094 -0.004 0.000 1.045 6 V CA -0.467 61.774 62.300 -0.099 0.000 0.976 6 V CB 1.083 32.645 31.823 -0.435 0.000 0.993 6 V HN 0.671 nan 8.190 nan 0.000 0.475 7 V N 6.999 126.891 119.914 -0.038 0.000 2.405 7 V HA 0.164 4.284 4.120 0.000 0.000 0.264 7 V C 0.199 176.280 176.094 -0.022 0.000 1.048 7 V CA -0.171 62.123 62.300 -0.010 0.000 0.966 7 V CB 1.186 32.995 31.823 -0.024 0.000 1.015 7 V HN 0.592 nan 8.190 nan 0.000 0.477 8 V N 4.638 124.568 119.914 0.025 0.000 2.370 8 V HA 0.301 4.421 4.120 0.000 0.000 0.279 8 V C 0.521 176.598 176.094 -0.027 0.000 1.029 8 V CA -0.167 62.135 62.300 0.003 0.000 0.870 8 V CB 1.720 33.584 31.823 0.068 0.000 0.984 8 V HN 0.905 nan 8.190 nan 0.000 0.451 9 T N 3.999 118.518 114.554 -0.057 0.000 2.882 9 T HA 0.578 4.928 4.350 0.000 0.000 0.287 9 T C -0.137 174.503 174.700 -0.099 0.000 0.992 9 T CA 0.172 62.225 62.100 -0.077 0.000 1.076 9 T CB 1.190 70.013 68.868 -0.075 0.000 0.961 9 T HN 0.936 nan 8.240 nan 0.000 0.490 10 T N 3.232 117.706 114.554 -0.133 0.000 2.671 10 T HA 0.682 5.032 4.350 0.000 0.000 0.300 10 T C -1.793 172.784 174.700 -0.206 0.000 1.238 10 T CA -0.651 61.352 62.100 -0.162 0.000 1.020 10 T CB 1.079 69.850 68.868 -0.162 0.000 1.503 10 T HN 0.664 nan 8.240 nan 0.000 0.497 11 I N 1.302 121.733 120.570 -0.231 0.000 2.686 11 I HA 0.534 4.704 4.170 0.000 0.000 0.295 11 I C -1.172 174.833 176.117 -0.187 0.000 1.114 11 I CA -1.239 59.908 61.300 -0.255 0.000 1.038 11 I CB 1.721 39.457 38.000 -0.440 0.000 1.238 11 I HN 0.590 nan 8.210 nan 0.000 0.420 12 L N 6.113 127.250 121.223 -0.143 0.000 2.485 12 L HA 0.282 4.622 4.340 0.000 0.000 0.279 12 L C -0.611 176.234 176.870 -0.042 0.000 1.124 12 L CA 0.475 55.265 54.840 -0.085 0.000 0.888 12 L CB -0.158 41.871 42.059 -0.050 0.000 1.217 12 L HN 0.500 nan 8.230 nan 0.000 0.464 13 E N 2.113 122.302 120.200 -0.018 0.000 2.349 13 E HA 0.252 4.602 4.350 0.000 0.000 0.290 13 E C -1.212 175.401 176.600 0.021 0.000 0.901 13 E CA -0.312 56.120 56.400 0.054 0.000 0.800 13 E CB 1.485 31.254 29.700 0.115 0.000 1.303 13 E HN 0.361 nan 8.360 nan 0.000 0.397 14 S N 5.426 121.080 115.700 -0.077 0.000 2.548 14 S HA 0.318 4.788 4.470 0.000 0.000 0.277 14 S C -1.988 172.182 174.600 -0.717 0.000 1.315 14 S CA -0.901 57.078 58.200 -0.369 0.000 1.050 14 S CB 0.906 63.948 63.200 -0.263 0.000 0.918 14 S HN 0.450 nan 8.310 nan 0.000 0.497 15 P HA 0.264 nan 4.420 nan 0.000 0.254 15 P C -0.249 176.475 177.300 -0.960 0.000 1.620 15 P CA -0.126 62.260 63.100 -1.190 0.000 1.050 15 P CB -0.093 30.705 31.700 -1.503 0.000 1.539 16 Y N -0.227 119.803 120.300 -0.450 0.000 2.176 16 Y HA 0.048 4.598 4.550 0.000 0.000 0.291 16 Y C 1.263 176.982 175.900 -0.302 0.000 1.122 16 Y CA 1.002 58.943 58.100 -0.265 0.000 1.128 16 Y CB -0.036 38.358 38.460 -0.109 0.000 1.005 16 Y HN -0.265 nan 8.280 nan 0.000 0.509 17 V N 1.349 121.202 119.914 -0.102 0.000 2.567 17 V HA 0.367 4.487 4.120 0.000 0.000 0.298 17 V C -0.749 175.281 176.094 -0.108 0.000 1.047 17 V CA -0.841 61.377 62.300 -0.137 0.000 0.880 17 V CB 1.587 33.320 31.823 -0.150 0.000 1.009 17 V HN 0.096 nan 8.190 nan 0.000 0.429 18 M N 4.494 124.053 119.600 -0.069 0.000 2.446 18 M HA 0.576 5.056 4.480 0.000 0.000 0.294 18 M C -0.571 175.787 176.300 0.097 0.000 1.158 18 M CA -0.556 54.738 55.300 -0.010 0.000 0.899 18 M CB 2.550 35.118 32.600 -0.054 0.000 1.687 18 M HN 0.395 nan 8.290 nan 0.000 0.455 19 M N 2.720 122.359 119.600 0.065 0.000 2.269 19 M HA 0.143 4.623 4.480 0.000 0.000 0.350 19 M C 0.087 176.368 176.300 -0.032 0.000 1.429 19 M CA 0.586 55.847 55.300 -0.065 0.000 1.063 19 M CB 0.198 32.606 32.600 -0.320 0.000 1.841 19 M HN 0.614 nan 8.290 nan 0.000 0.455 20 K N 1.790 122.200 120.400 0.017 0.000 2.286 20 K HA -0.068 4.252 4.320 0.000 0.000 0.256 20 K C 0.935 177.672 176.600 0.227 0.000 0.999 20 K CA -0.114 56.242 56.287 0.114 0.000 0.908 20 K CB 0.520 33.082 32.500 0.105 0.000 0.981 20 K HN 0.322 nan 8.250 nan 0.000 0.500 21 K N 1.806 122.309 120.400 0.172 0.000 2.211 21 K HA -0.127 4.193 4.320 0.000 0.000 0.203 21 K C 1.109 177.773 176.600 0.107 0.000 1.050 21 K CA 1.786 58.172 56.287 0.165 0.000 0.945 21 K CB -0.233 32.322 32.500 0.092 0.000 0.732 21 K HN 0.646 nan 8.250 nan 0.000 0.451 22 N N -0.047 118.690 118.700 0.063 0.000 2.405 22 N HA -0.094 4.647 4.740 0.000 0.000 0.175 22 N C 1.252 176.648 175.510 -0.190 0.000 1.051 22 N CA 0.625 53.636 53.050 -0.065 0.000 0.899 22 N CB -0.566 37.906 38.487 -0.025 0.000 1.000 22 N HN 0.323 nan 8.380 nan 0.000 0.451 23 H N 1.314 120.352 119.070 -0.054 0.000 1.510 23 H HA -0.337 4.219 4.556 0.000 0.000 0.094 23 H C 1.106 176.386 175.328 -0.079 0.000 0.956 23 H CA 2.007 57.997 56.048 -0.096 0.000 1.894 23 H CB -1.315 28.364 29.762 -0.139 0.000 2.255 23 H HN 0.256 nan 8.280 nan 0.000 0.965 24 E N 0.920 121.004 120.200 -0.193 0.000 2.573 24 E HA -0.304 4.046 4.350 0.000 0.000 0.246 24 E C 2.290 178.834 176.600 -0.093 0.000 1.201 24 E CA 2.428 58.773 56.400 -0.092 0.000 0.930 24 E CB -0.457 29.184 29.700 -0.100 0.000 0.770 24 E HN 0.656 nan 8.360 nan 0.000 0.449 25 M N -0.578 118.951 119.600 -0.118 0.000 2.561 25 M HA 0.133 4.613 4.480 0.000 0.000 0.238 25 M C -0.340 175.929 176.300 -0.052 0.000 1.131 25 M CA 0.424 55.679 55.300 -0.075 0.000 1.046 25 M CB 0.450 33.003 32.600 -0.077 0.000 1.532 25 M HN -0.099 nan 8.290 nan 0.000 0.497 26 L N 0.283 121.476 121.223 -0.050 0.000 2.331 26 L HA 0.586 4.926 4.340 0.000 0.000 0.268 26 L C -0.135 176.709 176.870 -0.044 0.000 1.015 26 L CA -0.921 53.895 54.840 -0.040 0.000 0.807 26 L CB 1.599 43.636 42.059 -0.037 0.000 1.293 26 L HN 0.069 nan 8.230 nan 0.000 0.451 27 E N -0.394 119.781 120.200 -0.041 0.000 2.277 27 E HA 0.474 4.824 4.350 0.000 0.000 0.266 27 E C -0.024 176.552 176.600 -0.040 0.000 0.901 27 E CA -0.072 56.305 56.400 -0.038 0.000 0.782 27 E CB 2.167 31.851 29.700 -0.026 0.000 1.228 27 E HN 0.758 nan 8.360 nan 0.000 0.424 28 G N 2.712 111.495 108.800 -0.027 0.000 2.614 28 G HA2 -0.402 3.558 3.960 0.000 0.000 0.303 28 G HA3 -0.402 3.558 3.960 0.000 0.000 0.303 28 G C 0.744 175.660 174.900 0.027 0.000 1.270 28 G CA 0.620 45.721 45.100 0.001 0.000 0.988 28 G HN 0.635 nan 8.290 nan 0.000 0.551 29 N N 1.312 120.035 118.700 0.038 0.000 2.272 29 N HA -0.066 4.674 4.740 0.000 0.000 0.185 29 N C 1.938 177.513 175.510 0.108 0.000 1.014 29 N CA 1.519 54.641 53.050 0.120 0.000 0.870 29 N CB -0.268 38.210 38.487 -0.015 0.000 0.975 29 N HN 0.614 nan 8.380 nan 0.000 0.433 30 E N 0.624 120.833 120.200 0.014 0.000 2.333 30 E HA -0.085 4.265 4.350 0.000 0.000 0.198 30 E C 1.569 178.135 176.600 -0.057 0.000 1.007 30 E CA 0.318 56.718 56.400 0.000 0.000 0.845 30 E CB -0.059 29.634 29.700 -0.012 0.000 0.766 30 E HN 0.432 nan 8.360 nan 0.000 0.507 31 R N -0.457 119.919 120.500 -0.207 0.000 2.235 31 R HA -0.043 4.297 4.340 0.000 0.000 0.213 31 R C 0.178 176.188 176.300 -0.484 0.000 1.059 31 R CA 0.625 56.482 56.100 -0.405 0.000 0.997 31 R CB 0.124 30.006 30.300 -0.698 0.000 0.884 31 R HN 0.087 nan 8.270 nan 0.000 0.462 32 Y N 0.183 120.499 120.300 0.026 0.000 2.549 32 Y HA 0.308 4.858 4.550 0.000 0.000 0.339 32 Y C 0.127 176.038 175.900 0.018 0.000 1.053 32 Y CA -1.432 56.669 58.100 0.002 0.000 1.105 32 Y CB 1.384 39.835 38.460 -0.015 0.000 1.258 32 Y HN -0.015 nan 8.280 nan 0.000 0.478 33 E N 0.160 120.453 120.200 0.155 0.000 2.429 33 E HA 0.836 5.186 4.350 0.000 0.000 0.276 33 E C -0.734 175.723 176.600 -0.239 0.000 0.953 33 E CA -1.213 55.236 56.400 0.082 0.000 0.787 33 E CB 2.674 32.509 29.700 0.225 0.000 1.307 33 E HN 0.913 nan 8.360 nan 0.000 0.458 34 G N -0.020 108.397 108.800 -0.639 0.000 2.351 34 G HA2 -0.144 3.816 3.960 0.000 0.000 0.353 34 G HA3 -0.144 3.816 3.960 0.000 0.000 0.353 34 G C -0.534 173.633 174.900 -1.221 0.000 1.358 34 G CA -0.315 43.823 45.100 -1.604 0.000 0.995 34 G HN 0.639 nan 8.290 nan 0.000 0.611 35 Y N -0.095 119.304 120.300 -1.502 0.000 2.081 35 Y HA -0.185 4.365 4.550 0.000 0.000 0.280 35 Y C 2.993 178.793 175.900 -0.167 0.000 1.163 35 Y CA 3.224 60.995 58.100 -0.548 0.000 1.135 35 Y CB -0.441 37.920 38.460 -0.164 0.000 0.970 35 Y HN 0.574 nan 8.280 nan 0.000 0.498 36 C N -1.081 118.277 119.300 0.098 0.000 2.446 36 C HA -0.059 4.401 4.460 0.000 0.000 0.279 36 C C 2.763 177.703 174.990 -0.083 0.000 1.366 36 C CA 0.777 59.822 59.018 0.045 0.000 1.763 36 C CB -1.117 26.696 27.740 0.121 0.000 1.929 36 C HN 0.516 nan 8.230 nan 0.000 0.509 37 V N 1.113 120.971 119.914 -0.093 0.000 2.307 37 V HA -0.179 3.941 4.120 0.000 0.000 0.245 37 V C 2.107 178.200 176.094 -0.001 0.000 1.045 37 V CA 2.153 64.442 62.300 -0.019 0.000 1.024 37 V CB -0.638 31.194 31.823 0.015 0.000 0.651 37 V HN 0.435 nan 8.190 nan 0.000 0.449 38 D N -0.070 120.320 120.400 -0.018 0.000 2.117 38 D HA -0.134 4.506 4.640 0.000 0.000 0.197 38 D C 1.932 178.171 176.300 -0.102 0.000 0.987 38 D CA 1.046 55.051 54.000 0.008 0.000 0.829 38 D CB -0.289 40.574 40.800 0.105 0.000 0.961 38 D HN 0.324 nan 8.370 nan 0.000 0.460 39 L N 0.947 122.035 121.223 -0.225 0.000 2.046 39 L HA -0.033 4.308 4.340 0.000 0.000 0.208 39 L C 2.094 178.835 176.870 -0.215 0.000 1.077 39 L CA 1.727 56.402 54.840 -0.275 0.000 0.747 39 L CB -0.953 40.860 42.059 -0.409 0.000 0.896 39 L HN -0.024 nan 8.230 nan 0.000 0.432 40 A N -0.304 122.395 122.820 -0.202 0.000 1.908 40 A HA -0.176 4.144 4.320 0.000 0.000 0.218 40 A C 2.481 179.836 177.584 -0.381 0.000 1.181 40 A CA 2.166 54.029 52.037 -0.290 0.000 0.627 40 A CB -1.276 17.570 19.000 -0.257 0.000 0.818 40 A HN 0.604 nan 8.150 nan 0.000 0.445 41 A N -0.595 122.122 122.820 -0.171 0.000 1.865 41 A HA -0.199 4.121 4.320 0.000 0.000 0.217 41 A C 2.017 179.537 177.584 -0.107 0.000 1.191 41 A CA 1.840 53.845 52.037 -0.055 0.000 0.623 41 A CB -0.512 18.532 19.000 0.074 0.000 0.826 41 A HN 0.482 nan 8.150 nan 0.000 0.444 42 E N -0.188 119.964 120.200 -0.080 0.000 2.051 42 E HA -0.149 4.201 4.350 0.000 0.000 0.192 42 E C 2.124 178.703 176.600 -0.035 0.000 0.991 42 E CA 0.969 57.361 56.400 -0.013 0.000 0.799 42 E CB -0.397 29.309 29.700 0.010 0.000 0.748 42 E HN 0.550 nan 8.360 nan 0.000 0.449 43 I N 1.166 121.657 120.570 -0.131 0.000 2.151 43 I HA -0.277 3.894 4.170 0.000 0.000 0.243 43 I C 2.452 178.359 176.117 -0.350 0.000 1.080 43 I CA 1.316 62.526 61.300 -0.150 0.000 1.339 43 I CB -1.414 36.513 38.000 -0.121 0.000 1.039 43 I HN -0.028 nan 8.210 nan 0.000 0.409 44 A N 0.639 123.092 122.820 -0.611 0.000 1.902 44 A HA -0.261 4.060 4.320 0.000 0.000 0.217 44 A C 2.475 179.679 177.584 -0.635 0.000 1.181 44 A CA 1.992 53.340 52.037 -1.149 0.000 0.623 44 A CB -0.618 17.865 19.000 -0.862 0.000 0.818 44 A HN 0.418 nan 8.150 nan 0.000 0.443 45 K N -1.060 119.147 120.400 -0.321 0.000 2.020 45 K HA -0.243 4.077 4.320 0.000 0.000 0.212 45 K C 1.924 178.366 176.600 -0.262 0.000 1.050 45 K CA 1.832 57.976 56.287 -0.238 0.000 0.929 45 K CB -0.409 31.978 32.500 -0.188 0.000 0.714 45 K HN 0.674 nan 8.250 nan 0.000 0.443 46 H N -0.862 118.106 119.070 -0.170 0.000 2.495 46 H HA -0.030 4.526 4.556 0.000 0.000 0.287 46 H C 1.982 177.250 175.328 -0.100 0.000 1.033 46 H CA 1.176 57.160 56.048 -0.108 0.000 1.307 46 H CB 0.166 29.882 29.762 -0.076 0.000 1.401 46 H HN 0.344 nan 8.280 nan 0.000 0.555 47 C N -0.385 118.869 119.300 -0.077 0.000 2.673 47 C HA 0.240 4.700 4.460 0.000 0.000 0.264 47 C C 1.599 176.576 174.990 -0.020 0.000 1.304 47 C CA 0.607 59.614 59.018 -0.018 0.000 1.727 47 C CB -0.348 27.436 27.740 0.073 0.000 1.932 47 C HN 0.784 nan 8.230 nan 0.000 0.563 48 G N 1.821 110.533 108.800 -0.148 0.000 2.289 48 G HA2 -0.218 3.743 3.960 0.000 0.000 0.280 48 G HA3 -0.218 3.743 3.960 0.000 0.000 0.280 48 G C -0.352 174.574 174.900 0.043 0.000 1.089 48 G CA 0.482 45.542 45.100 -0.066 0.000 0.939 48 G HN 0.741 nan 8.290 nan 0.000 0.499 49 F N -1.717 118.258 119.950 0.041 0.000 2.588 49 F HA 0.878 5.406 4.527 0.000 0.000 0.314 49 F C -0.111 175.768 175.800 0.132 0.000 1.069 49 F CA -2.463 55.575 58.000 0.063 0.000 0.931 49 F CB 1.238 40.268 39.000 0.049 0.000 1.260 49 F HN 0.030 nan 8.300 nan 0.000 0.465 50 K N 1.509 122.167 120.400 0.430 0.000 2.098 50 K HA 0.516 4.836 4.320 0.000 0.000 0.261 50 K C -1.550 175.360 176.600 0.517 0.000 0.987 50 K CA -0.701 55.802 56.287 0.360 0.000 0.916 50 K CB 1.503 34.092 32.500 0.149 0.000 1.039 50 K HN 0.824 nan 8.250 nan 0.000 0.455 51 Y N -1.551 118.874 120.300 0.208 0.000 2.625 51 Y HA 0.509 5.059 4.550 0.000 0.000 0.338 51 Y C -1.413 174.544 175.900 0.095 0.000 1.123 51 Y CA -1.486 56.718 58.100 0.175 0.000 1.046 51 Y CB 1.273 39.909 38.460 0.293 0.000 1.299 51 Y HN 0.422 nan 8.280 nan 0.000 0.464 52 K N 2.834 123.302 120.400 0.113 0.000 2.502 52 K HA 0.561 4.882 4.320 0.000 0.000 0.254 52 K C -1.858 174.810 176.600 0.114 0.000 0.947 52 K CA -0.571 55.731 56.287 0.026 0.000 0.834 52 K CB 1.149 33.657 32.500 0.012 0.000 1.112 52 K HN 0.888 nan 8.250 nan 0.000 0.427 53 L N 4.129 125.425 121.223 0.120 0.000 2.410 53 L HA 0.238 4.579 4.340 0.000 0.000 0.273 53 L C 0.265 177.131 176.870 -0.007 0.000 1.144 53 L CA -0.118 54.763 54.840 0.068 0.000 0.863 53 L CB 0.869 42.949 42.059 0.035 0.000 1.140 53 L HN 0.773 nan 8.230 nan 0.000 0.463 54 T N 1.096 115.618 114.554 -0.053 0.000 2.848 54 T HA 0.531 4.881 4.350 0.000 0.000 0.285 54 T C -0.306 174.321 174.700 -0.121 0.000 0.995 54 T CA -0.896 61.168 62.100 -0.059 0.000 0.970 54 T CB 1.595 70.450 68.868 -0.022 0.000 0.976 54 T HN 0.140 nan 8.240 nan 0.000 0.441 55 I N 3.713 124.206 120.570 -0.129 0.000 2.471 55 I HA 0.156 4.326 4.170 0.000 0.000 0.286 55 I C 1.204 177.266 176.117 -0.091 0.000 1.079 55 I CA -0.965 60.250 61.300 -0.142 0.000 1.398 55 I CB 0.847 38.775 38.000 -0.120 0.000 1.403 55 I HN 0.689 nan 8.210 nan 0.000 0.530 56 V N 7.989 127.839 119.914 -0.107 0.000 2.678 56 V HA -0.048 4.072 4.120 0.000 0.000 0.304 56 V C 1.652 177.714 176.094 -0.054 0.000 1.086 56 V CA 1.098 63.349 62.300 -0.081 0.000 1.246 56 V CB 0.868 32.624 31.823 -0.111 0.000 0.861 56 V HN 1.043 nan 8.190 nan 0.000 0.491 57 G N 4.957 113.740 108.800 -0.029 0.000 2.446 57 G HA2 -0.243 3.718 3.960 0.000 0.000 0.217 57 G HA3 -0.243 3.718 3.960 0.000 0.000 0.217 57 G C 0.924 175.818 174.900 -0.011 0.000 1.168 57 G CA 0.906 45.997 45.100 -0.015 0.000 0.771 57 G HN 1.018 nan 8.290 nan 0.000 0.551 58 D N -0.585 119.811 120.400 -0.007 0.000 2.339 58 D HA 0.211 4.851 4.640 0.000 0.000 0.217 58 D C 1.684 177.981 176.300 -0.006 0.000 1.050 58 D CA 0.587 54.588 54.000 0.002 0.000 0.856 58 D CB -0.617 40.195 40.800 0.019 0.000 0.922 58 D HN 0.551 nan 8.370 nan 0.000 0.518 59 G N 0.253 109.033 108.800 -0.034 0.000 2.168 59 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 59 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 59 G C 0.059 174.919 174.900 -0.066 0.000 0.997 59 G CA 0.515 45.582 45.100 -0.056 0.000 0.708 59 G HN 0.506 nan 8.290 nan 0.000 0.520 60 K N -1.727 118.641 120.400 -0.054 0.000 2.281 60 K HA 0.618 4.938 4.320 0.000 0.000 0.242 60 K C 0.621 177.185 176.600 -0.061 0.000 0.971 60 K CA -1.094 55.194 56.287 0.001 0.000 0.834 60 K CB 1.192 33.741 32.500 0.081 0.000 1.181 60 K HN -0.009 nan 8.250 nan 0.000 0.435 61 Y N 0.503 120.835 120.300 0.054 0.000 2.176 61 Y HA 0.069 4.619 4.550 0.000 0.000 0.291 61 Y C 1.128 177.083 175.900 0.093 0.000 1.122 61 Y CA 1.206 59.337 58.100 0.052 0.000 1.128 61 Y CB 0.483 38.973 38.460 0.050 0.000 1.005 61 Y HN 0.784 nan 8.280 nan 0.000 0.509 62 G N -0.792 108.192 108.800 0.307 0.000 2.196 62 G HA2 0.483 4.444 3.960 0.000 0.000 0.215 62 G HA3 0.483 4.444 3.960 0.000 0.000 0.215 62 G C -1.730 173.415 174.900 0.409 0.000 1.640 62 G CA -0.488 44.813 45.100 0.334 0.000 0.946 62 G HN 0.442 nan 8.290 nan 0.000 0.710 63 A N 2.181 125.208 122.820 0.343 0.000 2.594 63 A HA 0.945 5.265 4.320 0.000 0.000 0.291 63 A C -0.299 177.136 177.584 -0.248 0.000 1.105 63 A CA -0.813 51.295 52.037 0.119 0.000 0.694 63 A CB 1.792 20.810 19.000 0.029 0.000 1.291 63 A HN 1.080 nan 8.150 nan 0.000 0.410 64 R N 1.152 121.158 120.500 -0.824 0.000 2.265 64 R HA 0.252 4.592 4.340 0.000 0.000 0.319 64 R C -0.843 175.190 176.300 -0.445 0.000 1.006 64 R CA -0.489 55.015 56.100 -0.993 0.000 0.880 64 R CB 0.713 30.087 30.300 -1.544 0.000 1.077 64 R HN 0.838 nan 8.270 nan 0.000 0.454 65 D N 3.465 123.692 120.400 -0.288 0.000 2.450 65 D HA -0.030 4.610 4.640 0.000 0.000 0.247 65 D C 0.784 176.994 176.300 -0.149 0.000 1.162 65 D CA 0.319 54.223 54.000 -0.160 0.000 0.879 65 D CB 1.436 42.177 40.800 -0.098 0.000 1.163 65 D HN 0.706 nan 8.370 nan 0.000 0.472 66 A N 3.855 126.609 122.820 -0.109 0.000 1.917 66 A HA -0.232 4.089 4.320 0.000 0.000 0.219 66 A C 1.980 179.526 177.584 -0.063 0.000 1.182 66 A CA 2.633 54.620 52.037 -0.083 0.000 0.633 66 A CB -0.796 18.175 19.000 -0.050 0.000 0.819 66 A HN 0.765 nan 8.150 nan 0.000 0.448 67 D N -1.652 118.717 120.400 -0.051 0.000 2.197 67 D HA 0.003 4.643 4.640 0.000 0.000 0.212 67 D C 2.150 178.428 176.300 -0.037 0.000 0.963 67 D CA 1.985 55.964 54.000 -0.036 0.000 0.864 67 D CB -1.040 39.745 40.800 -0.026 0.000 1.009 67 D HN 0.654 nan 8.370 nan 0.000 0.479 68 T N -3.527 111.000 114.554 -0.044 0.000 3.035 68 T HA 0.061 4.411 4.350 0.000 0.000 0.259 68 T C 1.212 175.891 174.700 -0.035 0.000 1.078 68 T CA 1.286 63.365 62.100 -0.035 0.000 1.132 68 T CB 0.148 68.995 68.868 -0.035 0.000 0.900 68 T HN 0.227 nan 8.240 nan 0.000 0.480 69 K N 0.346 120.701 120.400 -0.074 0.000 3.391 69 K HA -0.106 4.214 4.320 0.000 0.000 0.307 69 K C -0.250 176.305 176.600 -0.075 0.000 1.304 69 K CA 0.394 56.620 56.287 -0.101 0.000 0.904 69 K CB -2.611 29.869 32.500 -0.032 0.000 1.293 69 K HN 0.582 nan 8.250 nan 0.000 0.470 70 I N 0.691 121.233 120.570 -0.046 0.000 2.342 70 I HA 0.154 4.324 4.170 0.000 0.000 0.291 70 I C 0.710 176.867 176.117 0.067 0.000 1.010 70 I CA -0.633 60.720 61.300 0.089 0.000 1.308 70 I CB 0.430 38.444 38.000 0.025 0.000 1.400 70 I HN -0.029 nan 8.210 nan 0.000 0.488 71 W N 6.421 127.895 121.300 0.290 0.000 2.238 71 W HA 0.170 4.830 4.660 0.001 0.000 0.321 71 W C 0.524 177.175 176.519 0.220 0.000 1.293 71 W CA -0.081 57.386 57.345 0.205 0.000 1.204 71 W CB 0.475 30.001 29.460 0.111 0.000 1.167 71 W HN 0.532 nan 8.180 nan 0.000 0.553 72 N N 1.458 120.379 118.700 0.368 0.000 2.813 72 N HA 0.776 5.516 4.740 0.000 0.000 0.320 72 N C 0.591 176.242 175.510 0.234 0.000 1.315 72 N CA 0.012 53.209 53.050 0.245 0.000 0.871 72 N CB -0.164 38.406 38.487 0.137 0.000 1.241 72 N HN 0.683 nan 8.380 nan 0.000 0.602 73 G N -0.637 108.248 108.800 0.142 0.000 2.598 73 G HA2 -0.319 3.641 3.960 0.000 0.000 0.269 73 G HA3 -0.319 3.641 3.960 0.000 0.000 0.269 73 G C 0.668 175.604 174.900 0.059 0.000 1.289 73 G CA 0.617 45.770 45.100 0.089 0.000 0.926 73 G HN 0.676 nan 8.290 nan 0.000 0.567 74 M N -0.565 119.038 119.600 0.006 0.000 2.213 74 M HA -0.090 4.390 4.480 0.000 0.000 0.263 74 M C 2.775 179.052 176.300 -0.040 0.000 1.062 74 M CA 1.830 57.110 55.300 -0.033 0.000 1.105 74 M CB -0.507 32.050 32.600 -0.071 0.000 1.385 74 M HN 0.371 nan 8.290 nan 0.000 0.417 75 V N 0.337 120.245 119.914 -0.010 0.000 2.287 75 V HA -0.217 3.903 4.120 0.000 0.000 0.248 75 V C 2.600 178.606 176.094 -0.148 0.000 1.053 75 V CA 2.279 64.495 62.300 -0.139 0.000 1.027 75 V CB -1.653 30.071 31.823 -0.164 0.000 0.646 75 V HN 0.621 nan 8.190 nan 0.000 0.447 76 G N -0.501 108.344 108.800 0.075 0.000 2.440 76 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 76 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 76 G C 1.442 176.419 174.900 0.129 0.000 1.154 76 G CA 0.797 46.016 45.100 0.199 0.000 0.767 76 G HN 0.533 nan 8.290 nan 0.000 0.552 77 E N 0.401 120.640 120.200 0.065 0.000 2.070 77 E HA -0.121 4.229 4.350 0.000 0.000 0.197 77 E C 2.661 179.237 176.600 -0.040 0.000 1.004 77 E CA 0.825 57.242 56.400 0.029 0.000 0.805 77 E CB -0.308 29.386 29.700 -0.009 0.000 0.744 77 E HN 0.456 nan 8.360 nan 0.000 0.451 78 L N 0.474 121.624 121.223 -0.121 0.000 2.027 78 L HA -0.145 4.196 4.340 0.000 0.000 0.206 78 L C 2.655 179.385 176.870 -0.234 0.000 1.074 78 L CA 0.700 55.432 54.840 -0.180 0.000 0.745 78 L CB -0.542 41.373 42.059 -0.241 0.000 0.898 78 L HN -0.020 nan 8.230 nan 0.000 0.433 79 V N -1.045 118.651 119.914 -0.362 0.000 2.343 79 V HA -0.288 3.832 4.120 0.000 0.000 0.247 79 V C 1.776 177.563 176.094 -0.512 0.000 1.051 79 V CA 1.756 63.728 62.300 -0.546 0.000 1.036 79 V CB -0.593 30.710 31.823 -0.867 0.000 0.654 79 V HN 0.368 nan 8.190 nan 0.000 0.451 80 Y N 0.098 120.378 120.300 -0.033 0.000 2.468 80 Y HA 0.477 5.028 4.550 0.000 0.000 0.268 80 Y C 1.773 177.659 175.900 -0.023 0.000 1.177 80 Y CA 0.110 58.204 58.100 -0.011 0.000 1.265 80 Y CB -0.146 38.322 38.460 0.014 0.000 1.103 80 Y HN 0.296 nan 8.280 nan 0.000 0.522 81 G N 0.177 108.995 108.800 0.030 0.000 2.137 81 G HA2 -0.279 3.681 3.960 0.000 0.000 0.237 81 G HA3 -0.279 3.681 3.960 0.000 0.000 0.237 81 G C 1.241 176.148 174.900 0.011 0.000 1.002 81 G CA 0.329 45.431 45.100 0.003 0.000 0.702 81 G HN 0.237 nan 8.290 nan 0.000 0.515 82 K N -0.389 120.025 120.400 0.024 0.000 2.361 82 K HA 0.514 4.834 4.320 0.000 0.000 0.196 82 K C 1.184 177.776 176.600 -0.013 0.000 1.039 82 K CA 1.217 57.513 56.287 0.015 0.000 1.001 82 K CB 0.431 32.953 32.500 0.036 0.000 0.795 82 K HN 1.125 nan 8.250 nan 0.000 0.495 83 A N 0.592 123.392 122.820 -0.035 0.000 2.556 83 A HA 0.446 4.766 4.320 0.000 0.000 0.294 83 A C -0.514 177.021 177.584 -0.082 0.000 1.091 83 A CA -0.640 51.364 52.037 -0.055 0.000 0.704 83 A CB 1.209 20.173 19.000 -0.059 0.000 1.300 83 A HN -0.080 nan 8.150 nan 0.000 0.406 84 D N -0.109 120.233 120.400 -0.097 0.000 2.355 84 D HA 0.225 4.865 4.640 0.000 0.000 0.206 84 D C 0.051 176.261 176.300 -0.150 0.000 1.010 84 D CA 1.108 55.030 54.000 -0.129 0.000 0.875 84 D CB 0.839 41.547 40.800 -0.154 0.000 0.966 84 D HN 0.467 nan 8.370 nan 0.000 0.512 85 I N -0.198 120.292 120.570 -0.134 0.000 2.828 85 I HA 0.406 4.576 4.170 0.000 0.000 0.295 85 I C -2.061 173.996 176.117 -0.101 0.000 1.459 85 I CA -0.761 60.461 61.300 -0.129 0.000 1.015 85 I CB 1.999 39.916 38.000 -0.139 0.000 1.345 85 I HN -0.198 nan 8.210 nan 0.000 0.449 86 A N 7.844 130.605 122.820 -0.098 0.000 2.318 86 A HA 0.818 5.138 4.320 0.000 0.000 0.324 86 A C -1.003 176.560 177.584 -0.035 0.000 1.170 86 A CA -0.449 51.544 52.037 -0.073 0.000 0.810 86 A CB 0.770 19.721 19.000 -0.081 0.000 1.198 86 A HN 0.565 nan 8.150 nan 0.000 0.484 87 I N 2.400 122.945 120.570 -0.041 0.000 2.495 87 I HA 0.587 4.757 4.170 0.000 0.000 0.277 87 I C 0.147 176.243 176.117 -0.035 0.000 1.045 87 I CA 0.070 61.346 61.300 -0.040 0.000 1.135 87 I CB 1.179 39.125 38.000 -0.089 0.000 1.241 87 I HN 0.804 nan 8.210 nan 0.000 0.469 88 A N 7.375 130.213 122.820 0.030 0.000 2.586 88 A HA 0.710 5.030 4.320 0.000 0.000 0.290 88 A C -2.789 174.758 177.584 -0.061 0.000 1.086 88 A CA -0.968 51.048 52.037 -0.034 0.000 0.665 88 A CB 1.350 20.296 19.000 -0.090 0.000 1.279 88 A HN 0.326 nan 8.150 nan 0.000 0.423 89 P HA 0.233 nan 4.420 nan 0.000 0.231 89 P C -0.749 176.071 177.300 -0.799 0.000 1.756 89 P CA 0.282 62.619 63.100 -1.272 0.000 0.990 89 P CB -0.505 30.218 31.700 -1.628 0.000 1.973 90 L N 1.748 122.837 121.223 -0.224 0.000 2.257 90 L HA 0.335 4.675 4.340 0.000 0.000 0.290 90 L C 0.076 177.070 176.870 0.207 0.000 1.044 90 L CA 0.018 54.933 54.840 0.125 0.000 0.810 90 L CB 0.971 43.184 42.059 0.256 0.000 1.193 90 L HN -0.087 nan 8.230 nan 0.000 0.425 91 T N 6.381 121.026 114.554 0.150 0.000 2.870 91 T HA 0.336 4.686 4.350 0.000 0.000 0.300 91 T C 0.529 175.079 174.700 -0.250 0.000 0.989 91 T CA 0.036 62.156 62.100 0.033 0.000 1.139 91 T CB -0.003 68.854 68.868 -0.017 0.000 0.920 91 T HN 0.405 nan 8.240 nan 0.000 0.537 92 I N 4.562 124.806 120.570 -0.544 0.000 2.505 92 I HA 0.194 4.364 4.170 0.000 0.000 0.287 92 I C 1.157 176.975 176.117 -0.498 0.000 1.104 92 I CA 0.123 60.810 61.300 -1.022 0.000 1.387 92 I CB 0.055 37.572 38.000 -0.805 0.000 1.404 92 I HN 0.720 nan 8.210 nan 0.000 0.528 93 T N 2.688 117.024 114.554 -0.364 0.000 2.883 93 T HA 0.339 4.690 4.350 0.000 0.000 0.296 93 T C 0.431 175.111 174.700 -0.033 0.000 1.117 93 T CA -0.901 61.125 62.100 -0.124 0.000 1.006 93 T CB 1.652 70.508 68.868 -0.020 0.000 1.191 93 T HN 0.350 nan 8.240 nan 0.000 0.508 94 L N 2.273 123.494 121.223 -0.003 0.000 1.994 94 L HA 0.009 4.349 4.340 0.000 0.000 0.208 94 L C 2.703 179.623 176.870 0.083 0.000 1.071 94 L CA 2.573 57.430 54.840 0.029 0.000 0.745 94 L CB -0.933 41.134 42.059 0.014 0.000 0.892 94 L HN 0.788 nan 8.230 nan 0.000 0.431 95 V N -2.411 117.574 119.914 0.119 0.000 2.490 95 V HA -0.211 3.909 4.120 0.000 0.000 0.250 95 V C 2.554 178.801 176.094 0.256 0.000 1.061 95 V CA 1.849 64.275 62.300 0.209 0.000 1.064 95 V CB -1.059 30.916 31.823 0.255 0.000 0.670 95 V HN 0.472 nan 8.190 nan 0.000 0.461 96 R N 0.434 121.058 120.500 0.206 0.000 2.073 96 R HA -0.062 4.279 4.340 0.000 0.000 0.229 96 R C 2.399 178.767 176.300 0.113 0.000 1.120 96 R CA 1.494 57.647 56.100 0.088 0.000 0.967 96 R CB -0.372 30.087 30.300 0.264 0.000 0.862 96 R HN 0.587 nan 8.270 nan 0.000 0.436 97 E N 1.327 121.667 120.200 0.233 0.000 2.333 97 E HA -0.175 4.176 4.350 0.000 0.000 0.198 97 E C 1.179 177.819 176.600 0.066 0.000 1.007 97 E CA 1.127 57.651 56.400 0.205 0.000 0.845 97 E CB 0.114 29.918 29.700 0.173 0.000 0.766 97 E HN 0.331 nan 8.360 nan 0.000 0.507 98 E N -0.877 119.354 120.200 0.051 0.000 2.274 98 E HA -0.099 4.251 4.350 0.000 0.000 0.194 98 E C 1.688 178.275 176.600 -0.022 0.000 0.996 98 E CA 1.235 57.654 56.400 0.032 0.000 0.840 98 E CB 0.376 30.123 29.700 0.078 0.000 0.772 98 E HN 0.383 nan 8.360 nan 0.000 0.491 99 V N -1.801 118.046 119.914 -0.111 0.000 3.539 99 V HA 0.279 4.399 4.120 0.000 0.000 0.262 99 V C 0.714 176.629 176.094 -0.298 0.000 1.381 99 V CA -0.352 61.814 62.300 -0.222 0.000 1.060 99 V CB -0.170 31.419 31.823 -0.390 0.000 0.842 99 V HN 0.116 nan 8.190 nan 0.000 0.445 100 I N -2.569 117.817 120.570 -0.307 0.000 3.264 100 I HA 0.761 4.932 4.170 0.000 0.000 0.315 100 I C -1.579 174.360 176.117 -0.296 0.000 1.154 100 I CA -0.822 60.268 61.300 -0.350 0.000 0.962 100 I CB 2.205 39.900 38.000 -0.509 0.000 1.265 100 I HN -0.190 nan 8.210 nan 0.000 0.463 101 D N 1.746 121.960 120.400 -0.311 0.000 2.163 101 D HA 0.563 5.203 4.640 0.000 0.000 0.248 101 D C -1.322 174.783 176.300 -0.325 0.000 1.035 101 D CA 0.247 54.127 54.000 -0.199 0.000 0.872 101 D CB 1.896 42.629 40.800 -0.113 0.000 1.183 101 D HN 0.298 nan 8.370 nan 0.000 0.445 102 F N 0.482 120.417 119.950 -0.026 0.000 2.508 102 F HA 0.248 4.775 4.527 0.000 0.000 0.325 102 F C 1.098 176.909 175.800 0.018 0.000 1.090 102 F CA -0.857 57.144 58.000 0.001 0.000 0.945 102 F CB 1.535 40.533 39.000 -0.002 0.000 1.156 102 F HN 0.140 nan 8.300 nan 0.000 0.463 103 S N 2.463 118.308 115.700 0.243 0.000 2.608 103 S HA 0.302 4.772 4.470 0.000 0.000 0.261 103 S C 0.064 174.765 174.600 0.167 0.000 1.314 103 S CA -1.012 57.293 58.200 0.175 0.000 0.992 103 S CB 0.519 63.828 63.200 0.180 0.000 0.935 103 S HN 0.414 nan 8.310 nan 0.000 0.564 104 K N 1.911 122.378 120.400 0.112 0.000 2.494 104 K HA 0.168 4.488 4.320 0.000 0.000 0.273 104 K C -2.236 174.418 176.600 0.091 0.000 0.970 104 K CA -1.371 54.960 56.287 0.074 0.000 0.963 104 K CB -0.507 32.026 32.500 0.055 0.000 0.913 104 K HN 0.565 nan 8.250 nan 0.000 0.502 105 P HA -0.010 nan 4.420 nan 0.000 0.268 105 P C 0.207 177.526 177.300 0.032 0.000 1.205 105 P CA 0.070 63.137 63.100 -0.056 0.000 0.771 105 P CB 0.163 31.768 31.700 -0.159 0.000 0.858 106 F N 0.998 121.010 119.950 0.103 0.000 2.746 106 F HA 0.475 5.002 4.527 0.000 0.000 0.297 106 F C 0.619 176.499 175.800 0.133 0.000 1.113 106 F CA -0.305 57.779 58.000 0.141 0.000 1.367 106 F CB 0.168 39.296 39.000 0.214 0.000 1.111 106 F HN 0.123 nan 8.300 nan 0.000 0.590 107 M N 1.225 120.623 119.600 -0.336 0.000 2.413 107 M HA 0.444 4.924 4.480 0.000 0.000 0.287 107 M C -1.266 174.779 176.300 -0.426 0.000 1.186 107 M CA -0.679 54.464 55.300 -0.261 0.000 0.927 107 M CB 2.066 34.565 32.600 -0.169 0.000 1.715 107 M HN 0.085 nan 8.290 nan 0.000 0.478 108 S N 5.116 120.614 115.700 -0.337 0.000 2.578 108 S HA 0.914 5.384 4.470 0.000 0.000 0.283 108 S C -0.808 173.540 174.600 -0.419 0.000 1.195 108 S CA -0.685 57.299 58.200 -0.360 0.000 1.050 108 S CB 1.633 64.695 63.200 -0.229 0.000 1.012 108 S HN 0.827 nan 8.310 nan 0.000 0.511 109 L N -1.535 119.425 121.223 -0.438 0.000 2.838 109 L HA 1.006 5.346 4.340 0.000 0.000 0.266 109 L C -0.468 176.217 176.870 -0.308 0.000 1.040 109 L CA -0.571 54.044 54.840 -0.374 0.000 0.906 109 L CB 0.900 42.667 42.059 -0.488 0.000 1.501 109 L HN 1.020 nan 8.230 nan 0.000 0.407 110 G N 0.142 108.794 108.800 -0.246 0.000 2.690 110 G HA2 0.641 4.602 3.960 0.000 0.000 0.293 110 G HA3 0.641 4.602 3.960 0.000 0.000 0.293 110 G C -1.047 173.701 174.900 -0.254 0.000 1.399 110 G CA -0.873 44.072 45.100 -0.258 0.000 0.890 110 G HN 0.663 nan 8.290 nan 0.000 0.485 111 I N 1.745 122.101 120.570 -0.355 0.000 2.683 111 I HA 0.250 4.420 4.170 0.000 0.000 0.286 111 I C 0.914 176.897 176.117 -0.222 0.000 1.175 111 I CA 0.528 61.626 61.300 -0.337 0.000 1.429 111 I CB 0.799 38.453 38.000 -0.576 0.000 1.371 111 I HN 0.573 nan 8.210 nan 0.000 0.569 112 S N 6.375 121.994 115.700 -0.135 0.000 2.697 112 S HA 0.738 5.208 4.470 0.000 0.000 0.289 112 S C -0.757 173.812 174.600 -0.051 0.000 1.149 112 S CA -0.984 57.172 58.200 -0.074 0.000 0.850 112 S CB 1.849 65.026 63.200 -0.039 0.000 1.151 112 S HN 0.397 nan 8.310 nan 0.000 0.491 113 I N 1.479 122.036 120.570 -0.022 0.000 2.378 113 I HA 0.419 4.589 4.170 0.000 0.000 0.291 113 I C -0.376 175.752 176.117 0.020 0.000 0.992 113 I CA -0.531 60.759 61.300 -0.017 0.000 1.154 113 I CB 1.799 39.785 38.000 -0.024 0.000 1.315 113 I HN 0.657 nan 8.210 nan 0.000 0.448 114 M N 8.495 128.124 119.600 0.049 0.000 2.205 114 M HA 0.631 5.111 4.480 0.000 0.000 0.344 114 M C -1.175 175.182 176.300 0.094 0.000 1.085 114 M CA -0.496 54.865 55.300 0.102 0.000 1.001 114 M CB 1.283 33.994 32.600 0.186 0.000 1.626 114 M HN 0.620 nan 8.290 nan 0.000 0.442 115 I N 1.014 121.630 120.570 0.077 0.000 2.957 115 I HA 0.644 4.814 4.170 0.000 0.000 0.310 115 I C -0.883 175.282 176.117 0.079 0.000 1.063 115 I CA -1.225 60.116 61.300 0.068 0.000 1.033 115 I CB 1.669 39.692 38.000 0.040 0.000 1.230 115 I HN 0.620 nan 8.210 nan 0.000 0.447 116 K N 2.719 123.166 120.400 0.079 0.000 2.368 116 K HA 0.206 4.526 4.320 0.000 0.000 0.282 116 K C -0.403 176.229 176.600 0.052 0.000 1.035 116 K CA -0.044 56.285 56.287 0.070 0.000 0.973 116 K CB 0.582 33.125 32.500 0.072 0.000 0.957 116 K HN 0.538 nan 8.250 nan 0.000 0.474 117 K N 2.538 122.966 120.400 0.047 0.000 2.530 117 K HA -0.039 4.281 4.320 0.000 0.000 0.280 117 K C 0.811 177.430 176.600 0.032 0.000 1.004 117 K CA 1.412 57.721 56.287 0.037 0.000 1.071 117 K CB 0.093 32.613 32.500 0.034 0.000 0.876 117 K HN 0.937 nan 8.250 nan 0.000 0.487 118 G N 2.243 111.059 108.800 0.027 0.000 2.234 118 G HA2 -0.255 3.705 3.960 0.000 0.000 0.235 118 G HA3 -0.255 3.705 3.960 0.000 0.000 0.235 118 G C 0.242 175.155 174.900 0.022 0.000 0.997 118 G CA 0.020 45.134 45.100 0.023 0.000 0.623 118 G HN 0.599 nan 8.290 nan 0.000 0.514 119 T N 3.610 118.180 114.554 0.026 0.000 2.905 119 T HA 0.398 4.748 4.350 0.000 0.000 0.299 119 T C -1.844 172.865 174.700 0.014 0.000 1.024 119 T CA 0.504 62.618 62.100 0.024 0.000 1.151 119 T CB 1.222 70.107 68.868 0.029 0.000 0.987 119 T HN 0.154 nan 8.240 nan 0.000 0.535 120 P HA 0.298 nan 4.420 nan 0.000 0.225 120 P C -0.750 176.547 177.300 -0.004 0.000 1.768 120 P CA -0.010 63.092 63.100 0.004 0.000 0.943 120 P CB -0.229 31.473 31.700 0.004 0.000 1.936 121 I N 0.994 121.560 120.570 -0.006 0.000 2.533 121 I HA 0.217 4.387 4.170 0.000 0.000 0.290 121 I C 0.929 177.038 176.117 -0.013 0.000 1.056 121 I CA -0.477 60.812 61.300 -0.019 0.000 1.057 121 I CB 2.440 40.419 38.000 -0.035 0.000 1.240 121 I HN 0.055 nan 8.210 nan 0.000 0.423 122 E N 2.664 122.855 120.200 -0.014 0.000 2.485 122 E HA 0.117 4.467 4.350 0.000 0.000 0.213 122 E C 0.060 176.657 176.600 -0.004 0.000 0.923 122 E CA 0.108 56.504 56.400 -0.006 0.000 1.054 122 E CB 1.060 30.759 29.700 -0.003 0.000 1.077 122 E HN 0.719 nan 8.360 nan 0.000 0.509 123 S N -1.353 114.340 115.700 -0.011 0.000 2.643 123 S HA 0.592 5.062 4.470 0.000 0.000 0.270 123 S C 0.636 175.232 174.600 -0.006 0.000 1.166 123 S CA -0.353 57.849 58.200 0.004 0.000 0.815 123 S CB 1.206 64.414 63.200 0.014 0.000 1.139 123 S HN -0.030 nan 8.310 nan 0.000 0.472 124 A N 0.661 123.512 122.820 0.050 0.000 1.930 124 A HA 0.025 4.346 4.320 0.000 0.000 0.217 124 A C 1.789 179.396 177.584 0.038 0.000 1.175 124 A CA 1.935 54.020 52.037 0.080 0.000 0.627 124 A CB -1.286 17.910 19.000 0.327 0.000 0.815 124 A HN 0.874 nan 8.150 nan 0.000 0.443 125 E N 0.575 120.799 120.200 0.039 0.000 2.097 125 E HA -0.194 4.156 4.350 0.000 0.000 0.196 125 E C 1.552 178.138 176.600 -0.022 0.000 1.000 125 E CA 1.602 58.004 56.400 0.004 0.000 0.804 125 E CB -0.287 29.410 29.700 -0.005 0.000 0.740 125 E HN 0.589 nan 8.360 nan 0.000 0.454 126 D N -0.052 120.327 120.400 -0.034 0.000 2.104 126 D HA -0.146 4.494 4.640 0.000 0.000 0.194 126 D C 1.932 178.180 176.300 -0.086 0.000 0.994 126 D CA 0.814 54.785 54.000 -0.048 0.000 0.830 126 D CB -0.252 40.523 40.800 -0.042 0.000 0.959 126 D HN 0.135 nan 8.370 nan 0.000 0.452 127 L N 0.776 121.902 121.223 -0.162 0.000 2.042 127 L HA -0.195 4.146 4.340 0.000 0.000 0.210 127 L C 2.512 179.256 176.870 -0.209 0.000 1.076 127 L CA 1.536 56.185 54.840 -0.319 0.000 0.749 127 L CB -0.588 41.024 42.059 -0.746 0.000 0.893 127 L HN 0.119 nan 8.230 nan 0.000 0.432 128 S N -0.484 115.149 115.700 -0.112 0.000 2.402 128 S HA -0.160 4.311 4.470 0.000 0.000 0.229 128 S C 1.690 176.294 174.600 0.005 0.000 1.021 128 S CA 0.678 58.887 58.200 0.016 0.000 0.974 128 S CB -0.311 62.931 63.200 0.070 0.000 0.800 128 S HN 0.388 nan 8.310 nan 0.000 0.484 129 K N 1.353 121.743 120.400 -0.017 0.000 2.551 129 K HA 0.111 4.431 4.320 0.000 0.000 0.192 129 K C 0.253 176.839 176.600 -0.024 0.000 1.027 129 K CA 0.119 56.397 56.287 -0.015 0.000 1.059 129 K CB -0.061 32.430 32.500 -0.015 0.000 0.831 129 K HN 0.720 nan 8.250 nan 0.000 0.508 130 Q N -2.047 117.732 119.800 -0.036 0.000 2.590 130 Q HA 0.232 4.572 4.340 0.000 0.000 0.295 130 Q C 0.223 176.178 176.000 -0.075 0.000 0.973 130 Q CA -0.881 54.897 55.803 -0.042 0.000 0.768 130 Q CB 1.156 29.875 28.738 -0.032 0.000 1.479 130 Q HN -0.027 nan 8.270 nan 0.000 0.419 131 T N -4.145 110.365 114.554 -0.074 0.000 2.969 131 T HA 0.161 4.511 4.350 0.000 0.000 0.258 131 T C 1.057 175.717 174.700 -0.065 0.000 0.962 131 T CA 0.565 62.594 62.100 -0.118 0.000 0.903 131 T CB 0.064 68.880 68.868 -0.086 0.000 1.177 131 T HN 0.519 nan 8.240 nan 0.000 0.511 132 E N 1.699 121.883 120.200 -0.027 0.000 2.153 132 E HA 0.117 4.467 4.350 0.000 0.000 0.194 132 E C 0.169 176.782 176.600 0.021 0.000 0.988 132 E CA 0.750 57.150 56.400 -0.000 0.000 0.811 132 E CB -0.331 29.371 29.700 0.004 0.000 0.746 132 E HN 0.717 nan 8.360 nan 0.000 0.466 133 I N 1.175 121.761 120.570 0.026 0.000 2.339 133 I HA 0.375 4.545 4.170 0.000 0.000 0.290 133 I C -0.066 176.120 176.117 0.115 0.000 0.994 133 I CA -0.850 60.491 61.300 0.068 0.000 1.191 133 I CB 1.544 39.577 38.000 0.055 0.000 1.343 133 I HN 0.037 nan 8.210 nan 0.000 0.458 134 A N 6.763 129.666 122.820 0.138 0.000 2.286 134 A HA 0.793 5.113 4.320 0.000 0.000 0.286 134 A C -1.013 176.639 177.584 0.115 0.000 1.097 134 A CA -0.094 52.032 52.037 0.148 0.000 0.821 134 A CB 0.574 19.710 19.000 0.227 0.000 1.076 134 A HN 0.701 nan 8.150 nan 0.000 0.490 135 Y N -2.369 117.937 120.300 0.010 0.000 2.609 135 Y HA 0.769 5.320 4.550 0.000 0.000 0.336 135 Y C -0.009 175.809 175.900 -0.137 0.000 1.129 135 Y CA -0.636 57.288 58.100 -0.293 0.000 1.040 135 Y CB 0.718 39.063 38.460 -0.191 0.000 1.310 135 Y HN 1.161 nan 8.280 nan 0.000 0.460 136 G N -0.145 108.648 108.800 -0.012 0.000 2.682 136 G HA2 0.660 4.620 3.960 0.000 0.000 0.303 136 G HA3 0.660 4.620 3.960 0.000 0.000 0.303 136 G C -1.299 173.756 174.900 0.258 0.000 1.341 136 G CA -0.373 44.758 45.100 0.051 0.000 0.784 136 G HN 1.268 nan 8.290 nan 0.000 0.497 137 T N -2.706 112.103 114.554 0.425 0.000 2.778 137 T HA 0.663 5.013 4.350 0.000 0.000 0.293 137 T C -0.870 174.196 174.700 0.611 0.000 1.144 137 T CA -0.644 61.710 62.100 0.423 0.000 1.010 137 T CB 1.512 70.591 68.868 0.352 0.000 1.325 137 T HN 1.023 nan 8.240 nan 0.000 0.515 138 L N 1.512 122.997 121.223 0.437 0.000 2.426 138 L HA 0.427 4.767 4.340 0.000 0.000 0.271 138 L C -0.232 176.789 176.870 0.251 0.000 1.169 138 L CA 0.167 55.228 54.840 0.369 0.000 0.836 138 L CB 0.075 42.304 42.059 0.283 0.000 1.112 138 L HN 0.628 nan 8.230 nan 0.000 0.465 139 D N 2.313 122.832 120.400 0.198 0.000 2.341 139 D HA 0.203 4.843 4.640 0.000 0.000 0.245 139 D C 0.453 176.812 176.300 0.099 0.000 1.106 139 D CA 0.552 54.597 54.000 0.075 0.000 0.905 139 D CB 1.272 42.114 40.800 0.069 0.000 1.202 139 D HN 0.707 nan 8.370 nan 0.000 0.426 140 S N -0.376 115.356 115.700 0.054 0.000 3.586 140 S HA -0.099 4.371 4.470 0.000 0.000 0.309 140 S C 0.441 175.131 174.600 0.150 0.000 1.195 140 S CA 0.736 58.993 58.200 0.095 0.000 0.895 140 S CB -1.322 61.949 63.200 0.119 0.000 0.983 140 S HN 0.764 nan 8.310 nan 0.000 0.563 141 G N 0.613 109.475 108.800 0.104 0.000 3.042 141 G HA2 0.648 4.609 3.960 0.000 0.000 0.278 141 G HA3 0.648 4.609 3.960 0.000 0.000 0.278 141 G C 0.605 175.527 174.900 0.035 0.000 1.371 141 G CA 0.118 45.254 45.100 0.060 0.000 1.009 141 G HN 0.665 nan 8.290 nan 0.000 0.523 142 S N -1.448 114.246 115.700 -0.011 0.000 2.461 142 S HA -0.054 4.416 4.470 0.000 0.000 0.228 142 S C 1.973 176.582 174.600 0.015 0.000 1.005 142 S CA 1.760 59.961 58.200 0.002 0.000 0.942 142 S CB -0.263 62.918 63.200 -0.031 0.000 0.776 142 S HN 0.427 nan 8.310 nan 0.000 0.514 143 T N 2.308 116.867 114.554 0.008 0.000 2.777 143 T HA -0.010 4.340 4.350 0.000 0.000 0.266 143 T C 1.733 176.590 174.700 0.261 0.000 1.040 143 T CA 1.490 63.634 62.100 0.073 0.000 1.141 143 T CB -0.257 68.639 68.868 0.046 0.000 0.868 143 T HN 0.513 nan 8.240 nan 0.000 0.444 144 K N 0.802 121.323 120.400 0.202 0.000 2.026 144 K HA -0.171 4.149 4.320 0.000 0.000 0.208 144 K C 2.355 178.973 176.600 0.029 0.000 1.048 144 K CA 1.594 58.008 56.287 0.212 0.000 0.929 144 K CB -0.078 32.476 32.500 0.089 0.000 0.713 144 K HN 0.172 nan 8.250 nan 0.000 0.439 145 E N 0.231 120.419 120.200 -0.021 0.000 2.118 145 E HA -0.213 4.138 4.350 0.000 0.000 0.195 145 E C 1.662 178.177 176.600 -0.141 0.000 0.992 145 E CA 1.296 57.627 56.400 -0.116 0.000 0.804 145 E CB -0.380 29.291 29.700 -0.048 0.000 0.741 145 E HN 0.381 nan 8.360 nan 0.000 0.458 146 F N -0.234 119.596 119.950 -0.200 0.000 2.069 146 F HA -0.194 4.333 4.527 0.000 0.000 0.298 146 F C 1.657 177.226 175.800 -0.386 0.000 1.113 146 F CA 1.767 59.579 58.000 -0.313 0.000 1.214 146 F CB -0.445 38.302 39.000 -0.421 0.000 0.978 146 F HN 0.063 nan 8.300 nan 0.000 0.474 147 F N 0.478 120.346 119.950 -0.136 0.000 2.186 147 F HA -0.059 4.468 4.527 0.000 0.000 0.299 147 F C 2.671 178.062 175.800 -0.681 0.000 1.090 147 F CA 1.597 59.474 58.000 -0.204 0.000 1.307 147 F CB -0.851 38.277 39.000 0.213 0.000 1.019 147 F HN -0.115 nan 8.300 nan 0.000 0.489 148 R N 0.436 120.332 120.500 -1.006 0.000 2.117 148 R HA -0.143 4.197 4.340 0.000 0.000 0.243 148 R C 1.732 177.586 176.300 -0.742 0.000 1.143 148 R CA 1.404 56.563 56.100 -1.568 0.000 0.968 148 R CB 0.017 29.681 30.300 -1.060 0.000 0.863 148 R HN 0.042 nan 8.270 nan 0.000 0.444 149 R N -0.075 120.126 120.500 -0.498 0.000 2.362 149 R HA 0.151 4.492 4.340 0.000 0.000 0.227 149 R C 0.439 176.558 176.300 -0.302 0.000 0.905 149 R CA 0.057 55.963 56.100 -0.324 0.000 1.067 149 R CB 0.298 30.443 30.300 -0.258 0.000 1.078 149 R HN 0.027 nan 8.270 nan 0.000 0.516 150 S N 1.317 116.788 115.700 -0.381 0.000 2.549 150 S HA 0.094 4.564 4.470 0.000 0.000 0.279 150 S C 1.030 175.564 174.600 -0.109 0.000 1.321 150 S CA -0.159 57.849 58.200 -0.320 0.000 1.054 150 S CB 0.681 63.652 63.200 -0.382 0.000 0.899 150 S HN 0.010 nan 8.310 nan 0.000 0.497 151 K N 3.183 123.532 120.400 -0.086 0.000 2.361 151 K HA 0.179 4.500 4.320 0.000 0.000 0.194 151 K C 0.073 176.655 176.600 -0.030 0.000 1.032 151 K CA 0.016 56.281 56.287 -0.037 0.000 1.048 151 K CB -0.180 32.295 32.500 -0.042 0.000 0.842 151 K HN 0.517 nan 8.250 nan 0.000 0.526 152 I N 1.749 122.292 120.570 -0.046 0.000 2.683 152 I HA -0.128 4.042 4.170 0.000 0.000 0.286 152 I C 1.674 177.718 176.117 -0.121 0.000 1.175 152 I CA 0.119 61.341 61.300 -0.131 0.000 1.429 152 I CB 0.893 38.715 38.000 -0.295 0.000 1.371 152 I HN 0.113 nan 8.210 nan 0.000 0.569 153 A N 6.118 128.866 122.820 -0.120 0.000 1.873 153 A HA -0.178 4.143 4.320 0.000 0.000 0.218 153 A C 2.195 179.756 177.584 -0.038 0.000 1.193 153 A CA 2.328 54.331 52.037 -0.057 0.000 0.629 153 A CB -0.916 18.049 19.000 -0.058 0.000 0.826 153 A HN 0.606 nan 8.150 nan 0.000 0.447 154 V N -0.946 118.872 119.914 -0.160 0.000 2.295 154 V HA -0.248 3.872 4.120 0.000 0.000 0.246 154 V C 2.368 178.574 176.094 0.186 0.000 1.049 154 V CA 2.156 64.410 62.300 -0.075 0.000 1.024 154 V CB -1.101 30.579 31.823 -0.238 0.000 0.648 154 V HN 0.545 nan 8.190 nan 0.000 0.447 155 F N 0.619 120.692 119.950 0.205 0.000 2.259 155 F HA -0.052 4.476 4.527 0.000 0.000 0.298 155 F C 2.234 178.261 175.800 0.379 0.000 1.088 155 F CA 1.162 59.370 58.000 0.347 0.000 1.358 155 F CB -1.074 38.008 39.000 0.136 0.000 1.040 155 F HN 0.270 nan 8.300 nan 0.000 0.505 156 D N 0.345 120.975 120.400 0.383 0.000 2.149 156 D HA -0.158 4.483 4.640 0.000 0.000 0.201 156 D C 2.208 178.722 176.300 0.355 0.000 0.972 156 D CA 1.087 55.299 54.000 0.353 0.000 0.835 156 D CB -0.057 40.867 40.800 0.207 0.000 0.966 156 D HN 0.175 nan 8.370 nan 0.000 0.476 157 K N -0.415 120.151 120.400 0.278 0.000 2.032 157 K HA -0.157 4.163 4.320 0.000 0.000 0.209 157 K C 2.194 178.990 176.600 0.326 0.000 1.048 157 K CA 1.348 57.779 56.287 0.240 0.000 0.927 157 K CB -0.097 32.507 32.500 0.172 0.000 0.712 157 K HN 0.157 nan 8.250 nan 0.000 0.441 158 M N -0.342 119.516 119.600 0.430 0.000 2.108 158 M HA -0.219 4.262 4.480 0.000 0.000 0.261 158 M C 2.147 178.734 176.300 0.478 0.000 1.066 158 M CA 1.767 57.391 55.300 0.538 0.000 1.107 158 M CB -0.545 32.383 32.600 0.547 0.000 1.356 158 M HN 0.445 nan 8.290 nan 0.000 0.406 159 W N 1.267 122.755 121.300 0.314 0.000 2.358 159 W HA -0.186 4.474 4.660 0.001 0.000 0.303 159 W C 1.721 178.331 176.519 0.153 0.000 1.208 159 W CA 1.797 59.283 57.345 0.235 0.000 1.274 159 W CB -0.377 29.252 29.460 0.281 0.000 1.138 159 W HN 0.174 nan 8.180 nan 0.000 0.515 160 T N 0.618 115.202 114.554 0.050 0.000 2.720 160 T HA -0.332 4.018 4.350 0.000 0.000 0.268 160 T C 1.356 175.963 174.700 -0.156 0.000 1.037 160 T CA 2.161 64.195 62.100 -0.109 0.000 1.144 160 T CB -0.997 67.907 68.868 0.061 0.000 0.864 160 T HN 0.401 nan 8.240 nan 0.000 0.444 161 Y N 1.519 121.742 120.300 -0.128 0.000 2.145 161 Y HA -0.069 4.481 4.550 0.000 0.000 0.286 161 Y C 2.274 177.987 175.900 -0.312 0.000 1.145 161 Y CA 1.209 59.201 58.100 -0.180 0.000 1.148 161 Y CB -0.530 37.852 38.460 -0.129 0.000 0.981 161 Y HN 0.110 nan 8.280 nan 0.000 0.507 162 M N 0.845 119.942 119.600 -0.839 0.000 2.086 162 M HA -0.201 4.279 4.480 0.000 0.000 0.261 162 M C 2.374 178.197 176.300 -0.795 0.000 1.067 162 M CA 2.315 57.000 55.300 -1.025 0.000 1.116 162 M CB -0.466 31.814 32.600 -0.533 0.000 1.348 162 M HN 0.361 nan 8.290 nan 0.000 0.407 163 R N -0.556 119.484 120.500 -0.766 0.000 2.193 163 R HA -0.043 4.297 4.340 0.000 0.000 0.229 163 R C 1.187 177.269 176.300 -0.364 0.000 1.110 163 R CA 1.661 57.401 56.100 -0.600 0.000 0.988 163 R CB -0.483 29.177 30.300 -1.067 0.000 0.871 163 R HN 0.184 nan 8.270 nan 0.000 0.458 164 S N 0.112 115.565 115.700 -0.411 0.000 2.523 164 S HA 0.328 4.798 4.470 0.000 0.000 0.217 164 S C 0.578 175.012 174.600 -0.277 0.000 0.996 164 S CA -0.095 57.943 58.200 -0.269 0.000 0.921 164 S CB 0.899 63.979 63.200 -0.199 0.000 0.829 164 S HN 0.528 nan 8.310 nan 0.000 0.495 165 A N 2.160 124.704 122.820 -0.460 0.000 2.492 165 A HA 0.384 4.704 4.320 0.000 0.000 0.236 165 A C 0.230 177.678 177.584 -0.228 0.000 1.078 165 A CA 0.410 52.195 52.037 -0.420 0.000 0.773 165 A CB 0.228 18.791 19.000 -0.727 0.000 1.023 165 A HN 0.216 nan 8.150 nan 0.000 0.504 166 E N 1.222 121.340 120.200 -0.137 0.000 2.307 166 E HA 0.378 4.728 4.350 0.000 0.000 0.280 166 E C -2.440 174.128 176.600 -0.052 0.000 0.900 166 E CA -1.111 55.239 56.400 -0.084 0.000 0.790 166 E CB 1.177 30.841 29.700 -0.059 0.000 1.261 166 E HN 0.727 nan 8.360 nan 0.000 0.405 167 P HA 0.122 nan 4.420 nan 0.000 0.274 167 P C 0.140 177.384 177.300 -0.095 0.000 1.260 167 P CA -0.468 62.596 63.100 -0.060 0.000 0.793 167 P CB 0.553 32.224 31.700 -0.049 0.000 1.048 168 S N -0.588 115.063 115.700 -0.081 0.000 2.558 168 S HA 0.017 4.487 4.470 0.000 0.000 0.293 168 S C 1.090 175.596 174.600 -0.157 0.000 1.292 168 S CA -0.182 57.957 58.200 -0.102 0.000 1.063 168 S CB -0.180 63.029 63.200 0.015 0.000 0.831 168 S HN 0.363 nan 8.310 nan 0.000 0.499 169 V N 3.242 122.949 119.914 -0.346 0.000 3.621 169 V HA 0.458 4.579 4.120 0.000 0.000 0.285 169 V C 0.009 175.966 176.094 -0.228 0.000 1.346 169 V CA -0.226 61.912 62.300 -0.271 0.000 1.104 169 V CB -1.072 30.514 31.823 -0.397 0.000 0.913 169 V HN 0.593 nan 8.190 nan 0.000 0.432 170 F N 1.523 121.521 119.950 0.080 0.000 2.377 170 F HA 0.746 5.273 4.527 0.000 0.000 0.328 170 F C 0.279 176.140 175.800 0.101 0.000 1.094 170 F CA -0.832 57.247 58.000 0.132 0.000 1.093 170 F CB 1.637 40.702 39.000 0.108 0.000 1.214 170 F HN 0.036 nan 8.300 nan 0.000 0.518 171 V N 0.025 120.149 119.914 0.350 0.000 2.914 171 V HA 0.575 4.695 4.120 0.000 0.000 0.314 171 V C 0.443 176.649 176.094 0.187 0.000 1.084 171 V CA -1.089 61.322 62.300 0.185 0.000 0.963 171 V CB 1.932 33.809 31.823 0.089 0.000 1.025 171 V HN 0.866 nan 8.190 nan 0.000 0.432 172 R N 1.316 121.888 120.500 0.119 0.000 2.161 172 R HA 0.167 4.507 4.340 0.000 0.000 0.213 172 R C 0.631 177.006 176.300 0.126 0.000 1.055 172 R CA 1.397 57.563 56.100 0.111 0.000 0.996 172 R CB 0.145 30.488 30.300 0.071 0.000 0.901 172 R HN 1.030 nan 8.270 nan 0.000 0.456 173 T N -4.424 110.201 114.554 0.119 0.000 2.883 173 T HA 0.231 4.581 4.350 0.000 0.000 0.301 173 T C 0.582 175.369 174.700 0.146 0.000 1.158 173 T CA -0.718 61.462 62.100 0.135 0.000 1.007 173 T CB 1.879 70.797 68.868 0.083 0.000 1.186 173 T HN -0.088 nan 8.240 nan 0.000 0.499 174 T N 1.463 116.141 114.554 0.206 0.000 2.720 174 T HA -0.082 4.269 4.350 0.000 0.000 0.268 174 T C 2.393 177.154 174.700 0.101 0.000 1.037 174 T CA 1.865 64.108 62.100 0.240 0.000 1.144 174 T CB -0.833 68.205 68.868 0.284 0.000 0.864 174 T HN 0.883 nan 8.240 nan 0.000 0.444 175 A N 1.240 124.109 122.820 0.082 0.000 1.940 175 A HA -0.184 4.136 4.320 0.000 0.000 0.219 175 A C 2.213 179.785 177.584 -0.020 0.000 1.176 175 A CA 2.035 54.097 52.037 0.042 0.000 0.631 175 A CB -0.627 18.400 19.000 0.045 0.000 0.814 175 A HN 0.654 nan 8.150 nan 0.000 0.446 176 E N -0.541 119.637 120.200 -0.037 0.000 2.051 176 E HA -0.110 4.240 4.350 0.000 0.000 0.192 176 E C 2.120 178.599 176.600 -0.200 0.000 0.991 176 E CA 1.062 57.411 56.400 -0.086 0.000 0.799 176 E CB -0.477 29.192 29.700 -0.051 0.000 0.748 176 E HN 0.492 nan 8.360 nan 0.000 0.449 177 G N 0.706 109.291 108.800 -0.357 0.000 2.459 177 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 177 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 177 G C 1.669 176.283 174.900 -0.476 0.000 1.183 177 G CA 1.184 45.793 45.100 -0.819 0.000 0.776 177 G HN 0.254 nan 8.290 nan 0.000 0.552 178 V N 1.590 121.349 119.914 -0.257 0.000 2.343 178 V HA -0.129 3.992 4.120 0.000 0.000 0.247 178 V C 3.337 179.425 176.094 -0.009 0.000 1.051 178 V CA 2.021 64.308 62.300 -0.022 0.000 1.036 178 V CB -0.913 30.951 31.823 0.068 0.000 0.654 178 V HN 0.493 nan 8.190 nan 0.000 0.451 179 A N -0.164 122.630 122.820 -0.043 0.000 1.933 179 A HA -0.262 4.058 4.320 0.000 0.000 0.218 179 A C 2.391 179.943 177.584 -0.054 0.000 1.175 179 A CA 2.075 54.091 52.037 -0.034 0.000 0.628 179 A CB -0.552 18.424 19.000 -0.040 0.000 0.814 179 A HN 0.494 nan 8.150 nan 0.000 0.444 180 R N -0.552 119.878 120.500 -0.118 0.000 2.075 180 R HA -0.079 4.261 4.340 0.000 0.000 0.232 180 R C 1.937 178.229 176.300 -0.014 0.000 1.126 180 R CA 1.620 57.608 56.100 -0.187 0.000 0.963 180 R CB -0.363 29.630 30.300 -0.510 0.000 0.858 180 R HN 0.312 nan 8.270 nan 0.000 0.435 181 V N 0.777 120.775 119.914 0.140 0.000 2.343 181 V HA -0.238 3.883 4.120 0.000 0.000 0.247 181 V C 2.306 178.474 176.094 0.124 0.000 1.051 181 V CA 1.949 64.390 62.300 0.235 0.000 1.036 181 V CB -0.473 31.490 31.823 0.234 0.000 0.654 181 V HN 0.360 nan 8.190 nan 0.000 0.451 182 R N -0.119 120.426 120.500 0.076 0.000 2.115 182 R HA -0.057 4.284 4.340 0.000 0.000 0.226 182 R C 2.096 178.418 176.300 0.038 0.000 1.100 182 R CA 1.002 57.134 56.100 0.054 0.000 0.980 182 R CB -0.140 30.185 30.300 0.040 0.000 0.875 182 R HN 0.465 nan 8.270 nan 0.000 0.445 183 K N -0.554 119.860 120.400 0.023 0.000 2.374 183 K HA 0.145 4.465 4.320 0.000 0.000 0.196 183 K C 0.749 177.359 176.600 0.016 0.000 1.023 183 K CA 0.195 56.488 56.287 0.010 0.000 1.103 183 K CB 0.823 33.315 32.500 -0.013 0.000 0.848 183 K HN -0.073 nan 8.250 nan 0.000 0.528 184 S N 0.841 116.565 115.700 0.040 0.000 2.582 184 S HA 0.134 4.604 4.470 0.000 0.000 0.234 184 S C -0.139 174.499 174.600 0.064 0.000 0.961 184 S CA -0.159 58.072 58.200 0.052 0.000 0.953 184 S CB 0.119 63.370 63.200 0.086 0.000 0.800 184 S HN 0.218 nan 8.310 nan 0.000 0.471 185 K N 0.335 120.767 120.400 0.053 0.000 3.130 185 K HA -0.222 4.098 4.320 0.000 0.000 0.282 185 K C 0.781 177.414 176.600 0.054 0.000 1.145 185 K CA 0.423 56.738 56.287 0.046 0.000 0.831 185 K CB -1.959 30.562 32.500 0.035 0.000 1.226 185 K HN 0.656 nan 8.250 nan 0.000 0.478 186 G N -0.011 108.833 108.800 0.072 0.000 2.157 186 G HA2 -0.273 3.687 3.960 0.000 0.000 0.239 186 G HA3 -0.273 3.687 3.960 0.000 0.000 0.239 186 G C 0.448 175.398 174.900 0.084 0.000 0.982 186 G CA 0.432 45.575 45.100 0.072 0.000 0.650 186 G HN 0.161 nan 8.290 nan 0.000 0.527 187 K N -0.753 119.711 120.400 0.107 0.000 2.372 187 K HA 0.306 4.627 4.320 0.000 0.000 0.200 187 K C -0.207 176.512 176.600 0.200 0.000 1.022 187 K CA -0.241 56.117 56.287 0.118 0.000 1.125 187 K CB 0.432 32.988 32.500 0.094 0.000 0.855 187 K HN 0.560 nan 8.250 nan 0.000 0.524 188 Y N 0.338 120.679 120.300 0.068 0.000 2.386 188 Y HA 0.500 5.050 4.550 0.000 0.000 0.334 188 Y C -1.315 174.660 175.900 0.125 0.000 1.002 188 Y CA -1.266 56.891 58.100 0.095 0.000 1.068 188 Y CB 1.502 40.001 38.460 0.065 0.000 1.203 188 Y HN -0.012 nan 8.280 nan 0.000 0.443 189 A N 4.991 127.598 122.820 -0.355 0.000 2.340 189 A HA 0.648 4.968 4.320 0.000 0.000 0.331 189 A C -2.363 174.996 177.584 -0.375 0.000 1.140 189 A CA -0.554 51.351 52.037 -0.219 0.000 0.801 189 A CB 0.838 19.781 19.000 -0.095 0.000 1.234 189 A HN 0.696 nan 8.150 nan 0.000 0.469 190 Y N 1.526 121.708 120.300 -0.197 0.000 2.364 190 Y HA 0.601 5.151 4.550 0.000 0.000 0.340 190 Y C -1.048 174.861 175.900 0.014 0.000 0.975 190 Y CA -1.256 56.806 58.100 -0.062 0.000 1.089 190 Y CB 1.436 39.986 38.460 0.151 0.000 1.192 190 Y HN 0.548 nan 8.280 nan 0.000 0.454 191 L N 8.166 129.163 121.223 -0.377 0.000 2.255 191 L HA 0.554 4.894 4.340 0.000 0.000 0.289 191 L C -0.596 175.947 176.870 -0.546 0.000 1.046 191 L CA -0.355 54.301 54.840 -0.308 0.000 0.816 191 L CB 0.453 42.454 42.059 -0.097 0.000 1.197 191 L HN 0.669 nan 8.230 nan 0.000 0.427 192 L N -0.076 120.928 121.223 -0.365 0.000 2.502 192 L HA 0.643 4.984 4.340 0.000 0.000 0.253 192 L C -0.881 175.923 176.870 -0.110 0.000 1.070 192 L CA -1.103 53.573 54.840 -0.274 0.000 0.871 192 L CB 1.865 43.778 42.059 -0.242 0.000 1.487 192 L HN 0.317 nan 8.230 nan 0.000 0.408 193 E N 0.562 120.733 120.200 -0.048 0.000 2.373 193 E HA 0.102 4.452 4.350 0.000 0.000 0.267 193 E C 0.826 177.449 176.600 0.038 0.000 1.032 193 E CA 0.394 56.777 56.400 -0.028 0.000 0.889 193 E CB 1.408 31.119 29.700 0.018 0.000 0.984 193 E HN 0.752 nan 8.360 nan 0.000 0.425 194 S N 1.613 117.307 115.700 -0.010 0.000 2.400 194 S HA -0.243 4.227 4.470 0.000 0.000 0.232 194 S C 1.930 176.601 174.600 0.118 0.000 1.025 194 S CA 1.792 60.009 58.200 0.028 0.000 0.993 194 S CB -0.781 62.398 63.200 -0.035 0.000 0.808 194 S HN 0.711 nan 8.310 nan 0.000 0.478 195 T N 1.345 115.983 114.554 0.139 0.000 2.684 195 T HA -0.051 4.300 4.350 0.000 0.000 0.267 195 T C 1.921 176.955 174.700 0.555 0.000 1.036 195 T CA 1.603 63.875 62.100 0.287 0.000 1.148 195 T CB -0.694 68.397 68.868 0.371 0.000 0.863 195 T HN 0.427 nan 8.240 nan 0.000 0.436 196 M N 1.212 121.083 119.600 0.451 0.000 2.200 196 M HA 0.036 4.517 4.480 0.000 0.000 0.265 196 M C 2.538 179.056 176.300 0.364 0.000 1.066 196 M CA 1.140 56.694 55.300 0.422 0.000 1.127 196 M CB -0.637 32.169 32.600 0.343 0.000 1.379 196 M HN 0.195 nan 8.290 nan 0.000 0.420 197 N N 1.105 119.973 118.700 0.279 0.000 2.069 197 N HA -0.169 4.571 4.740 0.000 0.000 0.191 197 N C 1.401 177.056 175.510 0.241 0.000 1.031 197 N CA 1.676 54.861 53.050 0.225 0.000 0.852 197 N CB -0.074 38.502 38.487 0.149 0.000 1.018 197 N HN 0.414 nan 8.380 nan 0.000 0.423 198 E N -1.250 119.120 120.200 0.284 0.000 2.106 198 E HA -0.200 4.151 4.350 0.000 0.000 0.192 198 E C 1.691 178.494 176.600 0.340 0.000 0.984 198 E CA 0.781 57.365 56.400 0.307 0.000 0.806 198 E CB -0.245 29.656 29.700 0.335 0.000 0.750 198 E HN 0.465 nan 8.360 nan 0.000 0.458 199 Y N 1.488 121.959 120.300 0.284 0.000 2.114 199 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 199 Y C 1.993 177.908 175.900 0.024 0.000 1.143 199 Y CA 1.392 59.506 58.100 0.023 0.000 1.135 199 Y CB -0.045 38.278 38.460 -0.229 0.000 0.980 199 Y HN -0.034 nan 8.280 nan 0.000 0.499 200 I N 0.787 121.432 120.570 0.124 0.000 2.361 200 I HA -0.264 3.906 4.170 0.000 0.000 0.251 200 I C 2.375 178.486 176.117 -0.010 0.000 1.133 200 I CA 1.622 62.946 61.300 0.041 0.000 1.413 200 I CB -1.432 36.668 38.000 0.168 0.000 1.073 200 I HN 0.424 nan 8.210 nan 0.000 0.424 201 E N 0.599 120.827 120.200 0.048 0.000 2.160 201 E HA -0.222 4.129 4.350 0.000 0.000 0.195 201 E C 1.328 177.934 176.600 0.011 0.000 0.991 201 E CA 0.977 57.408 56.400 0.052 0.000 0.810 201 E CB 0.236 29.995 29.700 0.099 0.000 0.742 201 E HN 0.420 nan 8.360 nan 0.000 0.466 202 Q N 0.360 120.134 119.800 -0.045 0.000 2.222 202 Q HA 0.117 4.457 4.340 0.000 0.000 0.206 202 Q C -0.398 175.509 176.000 -0.155 0.000 0.877 202 Q CA 0.169 55.935 55.803 -0.062 0.000 0.958 202 Q CB 0.667 29.396 28.738 -0.014 0.000 1.075 202 Q HN 0.046 nan 8.270 nan 0.000 0.483 203 R N 0.680 121.072 120.500 -0.179 0.000 2.637 203 R HA 0.406 4.746 4.340 0.000 0.000 0.291 203 R C 0.135 176.394 176.300 -0.068 0.000 0.963 203 R CA -0.681 55.319 56.100 -0.166 0.000 0.901 203 R CB 1.416 31.574 30.300 -0.237 0.000 1.160 203 R HN -0.032 nan 8.270 nan 0.000 0.457 204 K N 2.228 122.603 120.400 -0.043 0.000 2.469 204 K HA 0.033 4.353 4.320 0.000 0.000 0.274 204 K C -1.498 175.099 176.600 -0.004 0.000 0.983 204 K CA -0.918 55.361 56.287 -0.014 0.000 0.974 204 K CB 0.299 32.795 32.500 -0.006 0.000 0.913 204 K HN 0.244 nan 8.250 nan 0.000 0.493 205 P HA 0.119 nan 4.420 nan 0.000 0.255 205 P C -0.775 176.532 177.300 0.011 0.000 1.357 205 P CA -0.103 63.003 63.100 0.010 0.000 0.839 205 P CB -0.224 31.485 31.700 0.016 0.000 1.356 206 c N 0.832 119.436 118.600 0.007 0.000 4.028 206 c HA -0.118 4.452 4.570 0.000 0.000 0.300 206 c C 1.089 175.193 174.090 0.023 0.000 1.399 206 c CA 0.948 57.284 56.329 0.012 0.000 2.051 206 c CB -2.846 39.670 42.510 0.010 0.000 1.318 206 c HN 0.528 nan 8.230 nan 0.000 0.696 207 D N -0.807 119.611 120.400 0.029 0.000 2.469 207 D HA 0.152 4.793 4.640 0.000 0.000 0.215 207 D C 0.543 176.871 176.300 0.047 0.000 1.154 207 D CA 0.737 54.758 54.000 0.035 0.000 0.832 207 D CB 0.030 40.851 40.800 0.034 0.000 1.008 207 D HN 0.677 nan 8.370 nan 0.000 0.506 208 T N -2.729 111.856 114.554 0.053 0.000 2.940 208 T HA 0.731 5.082 4.350 0.000 0.000 0.288 208 T C -0.246 174.493 174.700 0.066 0.000 1.045 208 T CA -0.937 61.204 62.100 0.069 0.000 1.018 208 T CB 2.500 71.422 68.868 0.090 0.000 1.151 208 T HN 0.077 nan 8.240 nan 0.000 0.529 209 M N 1.127 120.770 119.600 0.072 0.000 2.365 209 M HA 0.398 4.878 4.480 0.000 0.000 0.288 209 M C -1.631 174.710 176.300 0.068 0.000 1.152 209 M CA -0.697 54.642 55.300 0.065 0.000 0.948 209 M CB 2.285 34.915 32.600 0.050 0.000 1.729 209 M HN 0.896 nan 8.290 nan 0.000 0.487 210 K N 4.008 124.449 120.400 0.069 0.000 2.297 210 K HA 0.575 4.895 4.320 0.000 0.000 0.286 210 K C -1.231 175.394 176.600 0.041 0.000 1.053 210 K CA -0.535 55.788 56.287 0.060 0.000 0.940 210 K CB 0.706 33.248 32.500 0.070 0.000 1.019 210 K HN 0.503 nan 8.250 nan 0.000 0.475 211 V N 1.170 121.101 119.914 0.029 0.000 2.628 211 V HA 0.896 5.016 4.120 0.000 0.000 0.306 211 V C 0.269 176.370 176.094 0.012 0.000 1.045 211 V CA 0.055 62.366 62.300 0.018 0.000 0.905 211 V CB 0.630 32.461 31.823 0.013 0.000 0.997 211 V HN 1.100 nan 8.190 nan 0.000 0.436 212 G N 2.345 111.151 108.800 0.011 0.000 2.796 212 G HA2 0.358 4.318 3.960 0.000 0.000 0.571 212 G HA3 0.358 4.318 3.960 0.000 0.000 0.571 212 G C 0.114 175.019 174.900 0.007 0.000 1.370 212 G CA -0.092 45.014 45.100 0.011 0.000 0.856 212 G HN 1.955 nan 8.290 nan 0.000 0.538 213 G N -0.609 108.195 108.800 0.007 0.000 2.535 213 G HA2 0.565 4.526 3.960 0.000 0.000 0.303 213 G HA3 0.565 4.526 3.960 0.000 0.000 0.303 213 G C 0.026 174.916 174.900 -0.017 0.000 1.237 213 G CA -0.269 44.828 45.100 -0.004 0.000 0.986 213 G HN 0.843 nan 8.290 nan 0.000 0.494 214 N N -0.678 117.998 118.700 -0.041 0.000 2.508 214 N HA 0.115 4.855 4.740 0.000 0.000 0.264 214 N C 0.912 176.372 175.510 -0.083 0.000 1.216 214 N CA -0.604 52.396 53.050 -0.084 0.000 0.943 214 N CB 1.591 40.010 38.487 -0.113 0.000 1.113 214 N HN 0.105 nan 8.380 nan 0.000 0.447 215 L N 0.536 121.659 121.223 -0.166 0.000 2.418 215 L HA 0.084 4.424 4.340 0.000 0.000 0.218 215 L C 0.481 177.237 176.870 -0.189 0.000 1.125 215 L CA 1.104 55.844 54.840 -0.166 0.000 0.835 215 L CB -0.806 40.973 42.059 -0.466 0.000 0.953 215 L HN 0.693 nan 8.230 nan 0.000 0.454 216 D N -3.945 116.293 120.400 -0.269 0.000 2.738 216 D HA 0.325 4.965 4.640 0.000 0.000 0.320 216 D C -0.940 175.240 176.300 -0.200 0.000 1.316 216 D CA -0.638 53.234 54.000 -0.214 0.000 0.844 216 D CB 0.972 41.575 40.800 -0.329 0.000 1.381 216 D HN -0.260 nan 8.370 nan 0.000 0.465 217 S N -0.766 114.836 115.700 -0.165 0.000 2.672 217 S HA 0.677 5.147 4.470 0.000 0.000 0.291 217 S C -0.547 173.943 174.600 -0.184 0.000 1.145 217 S CA -0.932 57.166 58.200 -0.169 0.000 1.013 217 S CB 1.355 64.481 63.200 -0.123 0.000 1.017 217 S HN 0.676 nan 8.310 nan 0.000 0.487 218 K N 1.052 121.309 120.400 -0.238 0.000 2.228 218 K HA 0.868 5.188 4.320 0.000 0.000 0.261 218 K C -0.483 175.916 176.600 -0.335 0.000 0.941 218 K CA -1.245 54.889 56.287 -0.255 0.000 0.792 218 K CB 0.815 33.165 32.500 -0.249 0.000 1.495 218 K HN 0.611 nan 8.250 nan 0.000 0.387 219 G N -0.292 108.285 108.800 -0.371 0.000 2.690 219 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 219 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 219 G C -1.958 172.662 174.900 -0.466 0.000 1.403 219 G CA -0.626 44.196 45.100 -0.465 0.000 0.864 219 G HN 0.288 nan 8.290 nan 0.000 0.480 220 Y N -0.301 119.701 120.300 -0.497 0.000 2.310 220 Y HA 0.680 5.230 4.550 0.000 0.000 0.326 220 Y C 0.923 176.495 175.900 -0.546 0.000 1.151 220 Y CA -0.832 56.932 58.100 -0.562 0.000 1.195 220 Y CB 2.016 39.981 38.460 -0.825 0.000 1.210 220 Y HN 0.700 nan 8.280 nan 0.000 0.483 221 G N 2.075 110.927 108.800 0.087 0.000 2.563 221 G HA2 0.615 4.576 3.960 0.000 0.000 0.302 221 G HA3 0.615 4.576 3.960 0.000 0.000 0.302 221 G C -1.274 173.989 174.900 0.605 0.000 1.301 221 G CA -0.963 44.357 45.100 0.367 0.000 0.965 221 G HN 0.574 nan 8.290 nan 0.000 0.480 222 I N 1.364 122.246 120.570 0.520 0.000 2.471 222 I HA 0.389 4.559 4.170 0.000 0.000 0.286 222 I C 0.804 176.996 176.117 0.126 0.000 1.079 222 I CA -0.082 61.390 61.300 0.286 0.000 1.398 222 I CB 1.342 39.443 38.000 0.169 0.000 1.403 222 I HN 0.503 nan 8.210 nan 0.000 0.530 223 A N 5.096 127.891 122.820 -0.042 0.000 2.340 223 A HA 0.849 5.170 4.320 0.000 0.000 0.331 223 A C -0.144 177.299 177.584 -0.236 0.000 1.140 223 A CA -0.416 51.433 52.037 -0.314 0.000 0.801 223 A CB 1.280 19.909 19.000 -0.619 0.000 1.234 223 A HN 0.720 nan 8.150 nan 0.000 0.469 224 T N -0.501 113.897 114.554 -0.260 0.000 2.896 224 T HA 0.761 5.111 4.350 0.000 0.000 0.297 224 T C -3.214 171.351 174.700 -0.225 0.000 1.108 224 T CA -2.115 59.865 62.100 -0.200 0.000 1.004 224 T CB 1.495 70.280 68.868 -0.139 0.000 1.159 224 T HN 0.308 nan 8.240 nan 0.000 0.499 225 P HA 0.234 nan 4.420 nan 0.000 0.269 225 P C -0.374 176.829 177.300 -0.162 0.000 1.209 225 P CA -0.504 62.481 63.100 -0.192 0.000 0.776 225 P CB 0.350 31.957 31.700 -0.155 0.000 0.876 226 K N 1.884 122.185 120.400 -0.164 0.000 2.491 226 K HA 0.170 4.490 4.320 0.000 0.000 0.279 226 K C 1.239 177.786 176.600 -0.089 0.000 1.026 226 K CA 1.358 57.572 56.287 -0.122 0.000 1.070 226 K CB -0.739 31.693 32.500 -0.114 0.000 0.887 226 K HN 0.808 nan 8.250 nan 0.000 0.481 227 G N 2.067 110.825 108.800 -0.071 0.000 2.159 227 G HA2 -0.302 3.659 3.960 0.000 0.000 0.256 227 G HA3 -0.302 3.659 3.960 0.000 0.000 0.256 227 G C 0.154 175.021 174.900 -0.054 0.000 0.977 227 G CA 0.419 45.487 45.100 -0.053 0.000 0.652 227 G HN 0.683 nan 8.290 nan 0.000 0.531 228 S N 0.099 115.758 115.700 -0.069 0.000 2.566 228 S HA 0.436 4.906 4.470 0.000 0.000 0.280 228 S C 1.935 176.505 174.600 -0.051 0.000 1.343 228 S CA 0.960 59.118 58.200 -0.069 0.000 1.036 228 S CB 0.787 63.932 63.200 -0.091 0.000 0.866 228 S HN 1.506 nan 8.310 nan 0.000 0.526 229 S N 4.118 119.790 115.700 -0.047 0.000 2.527 229 S HA 0.098 4.568 4.470 0.000 0.000 0.222 229 S C 1.600 176.186 174.600 -0.023 0.000 0.985 229 S CA 0.102 58.285 58.200 -0.029 0.000 0.921 229 S CB -0.356 62.830 63.200 -0.024 0.000 0.772 229 S HN 0.706 nan 8.310 nan 0.000 0.529 230 L N 1.148 122.344 121.223 -0.045 0.000 2.341 230 L HA 0.162 4.502 4.340 0.000 0.000 0.214 230 L C 2.784 179.650 176.870 -0.006 0.000 1.115 230 L CA 0.633 55.453 54.840 -0.032 0.000 0.820 230 L CB -1.002 40.995 42.059 -0.104 0.000 0.944 230 L HN 0.511 nan 8.230 nan 0.000 0.452 231 G N 0.736 109.522 108.800 -0.023 0.000 2.553 231 G HA2 -0.418 3.543 3.960 0.000 0.000 0.218 231 G HA3 -0.418 3.543 3.960 0.000 0.000 0.218 231 G C 1.329 176.236 174.900 0.013 0.000 1.195 231 G CA 1.400 46.492 45.100 -0.013 0.000 0.779 231 G HN 0.366 nan 8.290 nan 0.000 0.577 232 N N 1.239 119.947 118.700 0.014 0.000 2.058 232 N HA -0.024 4.717 4.740 0.000 0.000 0.191 232 N C 2.421 177.952 175.510 0.035 0.000 1.037 232 N CA 2.038 55.102 53.050 0.022 0.000 0.848 232 N CB -0.577 37.921 38.487 0.018 0.000 1.021 232 N HN 0.283 nan 8.380 nan 0.000 0.422 233 A N -0.009 122.838 122.820 0.045 0.000 1.902 233 A HA -0.057 4.263 4.320 0.000 0.000 0.217 233 A C 2.502 180.128 177.584 0.069 0.000 1.181 233 A CA 1.609 53.684 52.037 0.062 0.000 0.623 233 A CB -0.939 18.113 19.000 0.087 0.000 0.818 233 A HN 0.187 nan 8.150 nan 0.000 0.443 234 V N 0.823 120.784 119.914 0.077 0.000 2.287 234 V HA -0.293 3.827 4.120 0.000 0.000 0.248 234 V C 2.467 178.597 176.094 0.060 0.000 1.053 234 V CA 2.437 64.784 62.300 0.079 0.000 1.027 234 V CB -1.090 30.777 31.823 0.073 0.000 0.646 234 V HN 0.768 nan 8.190 nan 0.000 0.447 235 N N 0.213 118.946 118.700 0.056 0.000 2.069 235 N HA -0.166 4.574 4.740 0.000 0.000 0.191 235 N C 1.670 177.205 175.510 0.042 0.000 1.031 235 N CA 1.788 54.872 53.050 0.057 0.000 0.852 235 N CB -0.314 38.202 38.487 0.050 0.000 1.018 235 N HN 0.446 nan 8.380 nan 0.000 0.423 236 L N -0.378 120.864 121.223 0.031 0.000 2.083 236 L HA -0.084 4.256 4.340 0.000 0.000 0.209 236 L C 2.453 179.320 176.870 -0.005 0.000 1.083 236 L CA 1.171 56.022 54.840 0.017 0.000 0.752 236 L CB -0.705 41.366 42.059 0.020 0.000 0.899 236 L HN 0.245 nan 8.230 nan 0.000 0.433 237 A N -0.153 122.665 122.820 -0.003 0.000 1.902 237 A HA -0.143 4.177 4.320 0.000 0.000 0.217 237 A C 2.356 179.902 177.584 -0.065 0.000 1.181 237 A CA 1.723 53.727 52.037 -0.055 0.000 0.623 237 A CB -0.784 18.205 19.000 -0.019 0.000 0.818 237 A HN 0.190 nan 8.150 nan 0.000 0.443 238 V N 0.218 120.132 119.914 0.000 0.000 2.295 238 V HA -0.266 3.854 4.120 0.000 0.000 0.246 238 V C 2.573 178.684 176.094 0.028 0.000 1.049 238 V CA 1.957 64.280 62.300 0.037 0.000 1.024 238 V CB -0.767 31.123 31.823 0.112 0.000 0.648 238 V HN 0.575 nan 8.190 nan 0.000 0.447 239 L N -0.253 120.982 121.223 0.020 0.000 2.042 239 L HA -0.242 4.098 4.340 0.000 0.000 0.210 239 L C 2.584 179.444 176.870 -0.016 0.000 1.076 239 L CA 2.088 56.935 54.840 0.012 0.000 0.749 239 L CB -0.627 41.439 42.059 0.011 0.000 0.893 239 L HN 0.321 nan 8.230 nan 0.000 0.432 240 K N 0.775 121.143 120.400 -0.053 0.000 2.002 240 K HA -0.171 4.149 4.320 0.000 0.000 0.209 240 K C 2.064 178.599 176.600 -0.107 0.000 1.048 240 K CA 1.407 57.637 56.287 -0.095 0.000 0.930 240 K CB -0.235 32.163 32.500 -0.169 0.000 0.714 240 K HN 0.148 nan 8.250 nan 0.000 0.438 241 L N 0.383 121.528 121.223 -0.131 0.000 2.079 241 L HA -0.188 4.152 4.340 0.000 0.000 0.210 241 L C 2.629 179.491 176.870 -0.014 0.000 1.081 241 L CA 1.487 56.272 54.840 -0.092 0.000 0.752 241 L CB -0.648 41.360 42.059 -0.085 0.000 0.896 241 L HN 0.339 nan 8.230 nan 0.000 0.433 242 S N -0.124 115.583 115.700 0.013 0.000 2.368 242 S HA -0.186 4.285 4.470 0.000 0.000 0.224 242 S C 1.809 176.423 174.600 0.024 0.000 1.029 242 S CA 1.359 59.583 58.200 0.041 0.000 0.988 242 S CB -0.082 63.150 63.200 0.052 0.000 0.838 242 S HN 0.467 nan 8.310 nan 0.000 0.462 243 E N -0.005 120.199 120.200 0.007 0.000 2.274 243 E HA -0.059 4.291 4.350 0.000 0.000 0.194 243 E C 2.477 179.080 176.600 0.005 0.000 0.996 243 E CA 0.999 57.402 56.400 0.005 0.000 0.840 243 E CB -0.287 29.412 29.700 -0.001 0.000 0.772 243 E HN 0.783 nan 8.360 nan 0.000 0.491 244 Q N 0.456 120.255 119.800 -0.001 0.000 2.451 244 Q HA 0.157 4.498 4.340 0.000 0.000 0.206 244 Q C 1.720 177.731 176.000 0.018 0.000 0.947 244 Q CA 0.977 56.783 55.803 0.005 0.000 0.937 244 Q CB -0.211 28.525 28.738 -0.004 0.000 1.025 244 Q HN 0.440 nan 8.270 nan 0.000 0.511 245 G N -0.592 108.224 108.800 0.025 0.000 2.176 245 G HA2 -0.265 3.696 3.960 0.000 0.000 0.253 245 G HA3 -0.265 3.696 3.960 0.000 0.000 0.253 245 G C 1.010 175.941 174.900 0.052 0.000 0.979 245 G CA 0.721 45.845 45.100 0.040 0.000 0.641 245 G HN 0.955 nan 8.290 nan 0.000 0.530 246 L N 0.495 121.743 121.223 0.042 0.000 2.083 246 L HA 0.153 4.493 4.340 0.000 0.000 0.209 246 L C 2.761 179.675 176.870 0.073 0.000 1.083 246 L CA 2.522 57.388 54.840 0.044 0.000 0.752 246 L CB -0.284 41.785 42.059 0.017 0.000 0.899 246 L HN 0.419 nan 8.230 nan 0.000 0.433 247 L N -0.807 120.475 121.223 0.099 0.000 2.046 247 L HA -0.211 4.130 4.340 0.000 0.000 0.208 247 L C 2.258 179.271 176.870 0.237 0.000 1.077 247 L CA 1.334 56.288 54.840 0.191 0.000 0.747 247 L CB -0.971 41.224 42.059 0.226 0.000 0.896 247 L HN 0.296 nan 8.230 nan 0.000 0.432 248 D N 0.164 120.661 120.400 0.161 0.000 2.117 248 D HA -0.195 4.445 4.640 0.000 0.000 0.197 248 D C 2.080 178.482 176.300 0.170 0.000 0.987 248 D CA 1.151 55.241 54.000 0.149 0.000 0.829 248 D CB -0.029 40.829 40.800 0.096 0.000 0.961 248 D HN 0.269 nan 8.370 nan 0.000 0.460 249 K N 0.402 120.885 120.400 0.138 0.000 2.009 249 K HA -0.172 4.148 4.320 0.000 0.000 0.210 249 K C 2.074 178.779 176.600 0.175 0.000 1.049 249 K CA 0.853 57.214 56.287 0.124 0.000 0.929 249 K CB -0.152 32.396 32.500 0.081 0.000 0.714 249 K HN -0.069 nan 8.250 nan 0.000 0.440 250 L N 1.767 123.113 121.223 0.205 0.000 2.043 250 L HA -0.192 4.148 4.340 0.000 0.000 0.212 250 L C 2.430 179.670 176.870 0.616 0.000 1.075 250 L CA 1.814 56.845 54.840 0.318 0.000 0.752 250 L CB -0.917 41.181 42.059 0.065 0.000 0.891 250 L HN 0.233 nan 8.230 nan 0.000 0.432 251 K N -0.242 120.509 120.400 0.585 0.000 2.026 251 K HA -0.142 4.178 4.320 0.000 0.000 0.208 251 K C 1.896 178.791 176.600 0.491 0.000 1.048 251 K CA 1.382 57.981 56.287 0.521 0.000 0.929 251 K CB -0.196 32.419 32.500 0.192 0.000 0.713 251 K HN 0.257 nan 8.250 nan 0.000 0.439 252 N N 0.794 119.709 118.700 0.358 0.000 2.166 252 N HA -0.170 4.570 4.740 0.000 0.000 0.186 252 N C 1.508 177.165 175.510 0.245 0.000 1.019 252 N CA 1.168 54.418 53.050 0.334 0.000 0.856 252 N CB -0.168 38.455 38.487 0.227 0.000 0.993 252 N HN 0.342 nan 8.380 nan 0.000 0.426 253 K N -0.421 120.069 120.400 0.151 0.000 2.097 253 K HA -0.119 4.202 4.320 0.000 0.000 0.206 253 K C 1.347 177.817 176.600 -0.215 0.000 1.049 253 K CA 1.133 57.350 56.287 -0.118 0.000 0.933 253 K CB -0.074 32.245 32.500 -0.302 0.000 0.717 253 K HN 0.203 nan 8.250 nan 0.000 0.442 254 W N -1.272 120.172 121.300 0.241 0.000 2.996 254 W HA 0.125 4.785 4.660 0.000 0.000 0.270 254 W C 1.765 178.247 176.519 -0.061 0.000 1.280 254 W CA -0.820 56.570 57.345 0.076 0.000 1.549 254 W CB 0.244 29.718 29.460 0.023 0.000 1.079 254 W HN 0.143 nan 8.180 nan 0.000 0.629 255 W N -2.072 119.273 121.300 0.074 0.000 2.780 255 W HA 0.007 4.667 4.660 0.000 0.000 0.272 255 W C 1.349 177.645 176.519 -0.372 0.000 1.116 255 W CA 0.784 57.974 57.345 -0.259 0.000 1.600 255 W CB -0.683 28.301 29.460 -0.793 0.000 1.086 255 W HN -0.147 nan 8.180 nan 0.000 0.584 256 Y N 0.222 120.726 120.300 0.340 0.000 2.522 256 Y HA 0.033 4.583 4.550 0.000 0.000 0.277 256 Y C 1.855 177.816 175.900 0.101 0.000 1.104 256 Y CA 0.258 58.472 58.100 0.189 0.000 1.260 256 Y CB -0.887 37.674 38.460 0.169 0.000 1.151 256 Y HN -0.221 nan 8.280 nan 0.000 0.539 257 D N 0.497 121.012 120.400 0.191 0.000 2.264 257 D HA -0.102 4.539 4.640 0.000 0.000 0.208 257 D C 1.264 177.585 176.300 0.036 0.000 0.966 257 D CA 1.215 55.263 54.000 0.079 0.000 0.864 257 D CB -0.061 40.743 40.800 0.007 0.000 0.933 257 D HN 0.244 nan 8.370 nan 0.000 0.499 258 K N 0.371 120.794 120.400 0.039 0.000 2.410 258 K HA 0.189 4.509 4.320 0.000 0.000 0.200 258 K C 0.771 177.364 176.600 -0.012 0.000 1.023 258 K CA -0.290 56.003 56.287 0.011 0.000 1.149 258 K CB 0.718 33.247 32.500 0.048 0.000 0.859 258 K HN -0.012 nan 8.250 nan 0.000 0.514 259 G N 0.892 109.711 108.800 0.031 0.000 2.432 259 G HA2 -0.068 3.892 3.960 0.000 0.000 0.239 259 G HA3 -0.068 3.892 3.960 0.000 0.000 0.239 259 G C 0.078 174.978 174.900 -0.001 0.000 1.291 259 G CA -0.108 45.006 45.100 0.024 0.000 0.863 259 G HN 0.306 nan 8.290 nan 0.000 0.560 260 E N 0.079 120.266 120.200 -0.022 0.000 2.606 260 E HA 0.114 4.464 4.350 0.000 0.000 0.224 260 E C 0.205 176.803 176.600 -0.004 0.000 0.930 260 E CA -0.268 56.122 56.400 -0.017 0.000 1.125 260 E CB 0.734 30.412 29.700 -0.036 0.000 1.123 260 E HN 0.444 nan 8.360 nan 0.000 0.522 261 c N 0.000 118.602 118.600 0.004 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.336 56.329 0.012 0.000 1.963 261 c CB 0.000 42.517 42.510 0.012 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568