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 1ftj_1_C 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 VNLAVLKLNE 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 0.000 176.604 176.600 0.007 0.000 0.988 4 K CA 0.000 56.289 56.287 0.003 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.321 116.883 114.554 0.013 0.000 2.817 5 T HA 0.265 4.616 4.350 0.000 0.000 0.295 5 T C 0.682 175.380 174.700 -0.004 0.000 0.958 5 T CA -0.127 61.990 62.100 0.029 0.000 1.157 5 T CB 0.474 69.355 68.868 0.021 0.000 0.898 5 T HN 0.489 nan 8.240 nan 0.000 0.536 6 V N 5.502 125.407 119.914 -0.015 0.000 2.479 6 V HA 0.060 4.180 4.120 0.000 0.000 0.281 6 V C 0.619 176.701 176.094 -0.019 0.000 1.031 6 V CA -0.449 61.777 62.300 -0.125 0.000 1.038 6 V CB 0.683 32.232 31.823 -0.457 0.000 0.981 6 V HN 0.646 nan 8.190 nan 0.000 0.478 7 V N 6.955 126.841 119.914 -0.047 0.000 2.405 7 V HA 0.149 4.269 4.120 0.000 0.000 0.264 7 V C 0.244 176.321 176.094 -0.029 0.000 1.048 7 V CA -0.135 62.156 62.300 -0.015 0.000 0.966 7 V CB 1.254 33.061 31.823 -0.027 0.000 1.015 7 V HN 0.621 nan 8.190 nan 0.000 0.477 8 V N 4.697 124.622 119.914 0.018 0.000 2.383 8 V HA 0.307 4.428 4.120 0.000 0.000 0.275 8 V C 0.525 176.595 176.094 -0.039 0.000 1.036 8 V CA -0.161 62.133 62.300 -0.011 0.000 0.889 8 V CB 1.727 33.577 31.823 0.044 0.000 0.985 8 V HN 0.896 nan 8.190 nan 0.000 0.459 9 T N 3.991 118.504 114.554 -0.068 0.000 2.799 9 T HA 0.575 4.925 4.350 0.000 0.000 0.286 9 T C -0.217 174.418 174.700 -0.109 0.000 0.973 9 T CA 0.047 62.096 62.100 -0.084 0.000 1.035 9 T CB 1.168 69.988 68.868 -0.080 0.000 0.932 9 T HN 0.907 nan 8.240 nan 0.000 0.469 10 T N 3.707 118.175 114.554 -0.143 0.000 2.696 10 T HA 0.707 5.057 4.350 0.000 0.000 0.291 10 T C -1.654 172.919 174.700 -0.211 0.000 1.095 10 T CA -0.698 61.299 62.100 -0.173 0.000 1.026 10 T CB 1.214 69.972 68.868 -0.184 0.000 1.390 10 T HN 0.673 nan 8.240 nan 0.000 0.513 11 I N 1.714 122.146 120.570 -0.231 0.000 2.619 11 I HA 0.501 4.671 4.170 0.000 0.000 0.292 11 I C -1.101 174.908 176.117 -0.180 0.000 1.100 11 I CA -1.207 59.942 61.300 -0.252 0.000 1.043 11 I CB 1.610 39.350 38.000 -0.434 0.000 1.239 11 I HN 0.571 nan 8.210 nan 0.000 0.420 12 L N 6.606 127.744 121.223 -0.142 0.000 2.536 12 L HA 0.247 4.587 4.340 0.000 0.000 0.282 12 L C -0.534 176.316 176.870 -0.033 0.000 1.147 12 L CA 0.414 55.205 54.840 -0.083 0.000 0.936 12 L CB -0.251 41.777 42.059 -0.051 0.000 1.279 12 L HN 0.491 nan 8.230 nan 0.000 0.461 13 E N 2.064 122.263 120.200 -0.001 0.000 2.281 13 E HA 0.289 4.639 4.350 0.000 0.000 0.266 13 E C -1.052 175.586 176.600 0.063 0.000 0.893 13 E CA -0.393 56.056 56.400 0.081 0.000 0.798 13 E CB 1.477 31.267 29.700 0.151 0.000 1.245 13 E HN 0.337 nan 8.360 nan 0.000 0.410 14 S N 5.741 121.418 115.700 -0.039 0.000 2.564 14 S HA 0.283 4.753 4.470 0.000 0.000 0.278 14 S C -1.895 172.274 174.600 -0.719 0.000 1.333 14 S CA -0.843 57.161 58.200 -0.326 0.000 1.048 14 S CB 0.971 64.056 63.200 -0.192 0.000 0.900 14 S HN 0.520 nan 8.310 nan 0.000 0.505 15 P HA 0.215 nan 4.420 nan 0.000 0.262 15 P C -0.193 176.588 177.300 -0.865 0.000 1.651 15 P CA -0.110 62.302 63.100 -1.147 0.000 1.119 15 P CB -0.043 30.754 31.700 -1.505 0.000 1.552 16 Y N 0.104 120.157 120.300 -0.410 0.000 2.153 16 Y HA 0.007 4.557 4.550 0.000 0.000 0.289 16 Y C 1.445 177.171 175.900 -0.290 0.000 1.127 16 Y CA 1.053 59.017 58.100 -0.227 0.000 1.131 16 Y CB -0.265 38.150 38.460 -0.076 0.000 0.995 16 Y HN -0.245 nan 8.280 nan 0.000 0.505 17 V N 1.439 121.306 119.914 -0.080 0.000 2.569 17 V HA 0.387 4.508 4.120 0.000 0.000 0.301 17 V C -0.661 175.375 176.094 -0.097 0.000 1.044 17 V CA -0.840 61.381 62.300 -0.132 0.000 0.874 17 V CB 1.586 33.313 31.823 -0.160 0.000 1.002 17 V HN 0.117 nan 8.190 nan 0.000 0.424 18 M N 4.397 123.961 119.600 -0.061 0.000 2.484 18 M HA 0.604 5.084 4.480 0.000 0.000 0.289 18 M C -0.796 175.561 176.300 0.095 0.000 1.206 18 M CA -0.555 54.747 55.300 0.003 0.000 0.892 18 M CB 2.747 35.332 32.600 -0.025 0.000 1.712 18 M HN 0.405 nan 8.290 nan 0.000 0.462 19 M N 2.073 121.711 119.600 0.062 0.000 2.200 19 M HA 0.259 4.739 4.480 0.000 0.000 0.355 19 M C -0.037 176.299 176.300 0.061 0.000 1.283 19 M CA 0.084 55.374 55.300 -0.017 0.000 1.124 19 M CB 0.549 32.960 32.600 -0.315 0.000 1.625 19 M HN 0.520 nan 8.290 nan 0.000 0.463 20 K N 1.920 122.376 120.400 0.094 0.000 2.336 20 K HA 0.045 4.365 4.320 0.000 0.000 0.262 20 K C 1.381 178.111 176.600 0.217 0.000 0.992 20 K CA 0.197 56.570 56.287 0.143 0.000 0.927 20 K CB 0.462 33.026 32.500 0.106 0.000 0.956 20 K HN 0.713 nan 8.250 nan 0.000 0.495 21 K N 2.063 122.550 120.400 0.145 0.000 2.074 21 K HA -0.167 4.153 4.320 0.000 0.000 0.209 21 K C 1.088 177.706 176.600 0.030 0.000 1.048 21 K CA 2.196 58.548 56.287 0.109 0.000 0.926 21 K CB -0.912 nan 32.500 nan 0.000 0.713 21 K HN 0.851 nan 8.250 nan 0.000 0.444 22 N N 0.707 119.411 118.700 0.007 0.000 2.378 22 N HA -0.075 4.665 4.740 0.000 0.000 0.243 22 N C 1.077 176.521 175.510 -0.110 0.000 1.137 22 N CA 0.377 53.380 53.050 -0.079 0.000 0.862 22 N CB -0.575 37.890 38.487 -0.036 0.000 1.116 22 N HN 0.760 nan 8.380 nan 0.000 0.499 23 H N -0.672 118.373 119.070 -0.041 0.000 2.460 23 H HA -0.152 4.404 4.556 0.000 0.000 0.297 23 H C 1.586 176.871 175.328 -0.072 0.000 1.103 23 H CA 1.724 57.724 56.048 -0.081 0.000 1.292 23 H CB -0.622 29.073 29.762 -0.112 0.000 1.376 23 H HN 0.455 nan 8.280 nan 0.000 0.531 24 E N 1.744 121.745 120.200 -0.330 0.000 2.070 24 E HA -0.146 4.205 4.350 0.000 0.000 0.197 24 E C 2.461 179.013 176.600 -0.080 0.000 1.004 24 E CA 2.690 58.987 56.400 -0.171 0.000 0.805 24 E CB -1.099 nan 29.700 nan 0.000 0.744 24 E HN 0.758 nan 8.360 nan 0.000 0.451 25 M N 0.012 119.565 119.600 -0.079 0.000 2.530 25 M HA 0.627 5.107 4.480 0.000 0.000 0.231 25 M C 0.837 177.115 176.300 -0.037 0.000 1.180 25 M CA 0.271 55.542 55.300 -0.049 0.000 0.985 25 M CB -0.799 nan 32.600 nan 0.000 1.623 25 M HN 0.288 nan 8.290 nan 0.000 0.475 26 L N 0.425 121.626 121.223 -0.036 0.000 2.330 26 L HA 0.890 5.230 4.340 0.000 0.000 0.271 26 L C 0.382 177.224 176.870 -0.046 0.000 1.013 26 L CA -0.778 54.040 54.840 -0.037 0.000 0.816 26 L CB 1.770 43.806 42.059 -0.038 0.000 1.287 26 L HN 0.469 nan 8.230 nan 0.000 0.435 27 E N 0.526 120.698 120.200 -0.046 0.000 2.288 27 E HA 0.676 5.026 4.350 0.000 0.000 0.268 27 E C 0.277 176.848 176.600 -0.048 0.000 0.885 27 E CA -0.301 56.072 56.400 -0.045 0.000 0.767 27 E CB 1.606 nan 29.700 nan 0.000 1.220 27 E HN 1.047 nan 8.360 nan 0.000 0.427 28 G N 1.457 110.235 108.800 -0.036 0.000 2.611 28 G HA2 -0.362 3.599 3.960 0.000 0.000 0.301 28 G HA3 -0.362 3.599 3.960 0.000 0.000 0.301 28 G C 0.944 175.856 174.900 0.020 0.000 1.233 28 G CA 0.685 45.782 45.100 -0.004 0.000 0.993 28 G HN 0.909 nan 8.290 nan 0.000 0.553 29 N N 1.588 120.313 118.700 0.042 0.000 2.519 29 N HA -0.006 4.735 4.740 0.000 0.000 0.186 29 N C 1.881 177.445 175.510 0.089 0.000 1.062 29 N CA 1.350 54.475 53.050 0.125 0.000 0.910 29 N CB -0.149 38.351 38.487 0.021 0.000 0.958 29 N HN 0.544 nan 8.380 nan 0.000 0.445 30 E N 0.518 120.716 120.200 -0.003 0.000 2.347 30 E HA -0.024 4.326 4.350 0.000 0.000 0.196 30 E C 1.517 178.070 176.600 -0.078 0.000 1.008 30 E CA 0.309 56.699 56.400 -0.016 0.000 0.852 30 E CB -0.030 29.658 29.700 -0.020 0.000 0.783 30 E HN 0.402 nan 8.360 nan 0.000 0.505 31 R N -0.420 119.931 120.500 -0.249 0.000 2.280 31 R HA -0.022 4.318 4.340 0.000 0.000 0.207 31 R C 0.144 176.145 176.300 -0.498 0.000 1.043 31 R CA 0.539 56.383 56.100 -0.426 0.000 1.006 31 R CB 0.087 29.966 30.300 -0.701 0.000 0.885 31 R HN 0.098 nan 8.270 nan 0.000 0.467 32 Y N 0.187 120.501 120.300 0.024 0.000 2.567 32 Y HA 0.350 4.901 4.550 0.000 0.000 0.333 32 Y C 0.097 176.001 175.900 0.007 0.000 1.106 32 Y CA -1.562 56.536 58.100 -0.002 0.000 1.157 32 Y CB 1.337 39.784 38.460 -0.021 0.000 1.277 32 Y HN -0.018 nan 8.280 nan 0.000 0.490 33 E N -0.160 120.123 120.200 0.137 0.000 2.407 33 E HA 0.754 5.104 4.350 0.000 0.000 0.279 33 E C -0.829 175.552 176.600 -0.366 0.000 1.012 33 E CA -1.066 55.343 56.400 0.016 0.000 0.800 33 E CB 2.361 32.181 29.700 0.199 0.000 1.276 33 E HN 0.951 nan 8.360 nan 0.000 0.452 34 G N 0.315 108.536 108.800 -0.964 0.000 2.369 34 G HA2 -0.102 3.858 3.960 0.000 0.000 0.307 34 G HA3 -0.102 3.858 3.960 0.000 0.000 0.307 34 G C -0.616 173.426 174.900 -1.431 0.000 1.327 34 G CA -0.308 43.759 45.100 -1.723 0.000 0.963 34 G HN 0.624 nan 8.290 nan 0.000 0.590 35 Y N -0.038 119.459 120.300 -1.337 0.000 2.097 35 Y HA -0.137 4.413 4.550 0.000 0.000 0.282 35 Y C 3.007 178.795 175.900 -0.186 0.000 1.152 35 Y CA 3.160 60.953 58.100 -0.512 0.000 1.136 35 Y CB -0.422 37.983 38.460 -0.090 0.000 0.975 35 Y HN 0.549 nan 8.280 nan 0.000 0.498 36 C N -0.944 118.384 119.300 0.048 0.000 2.448 36 C HA -0.075 4.386 4.460 0.000 0.000 0.280 36 C C 2.748 177.654 174.990 -0.140 0.000 1.398 36 C CA 0.800 59.801 59.018 -0.028 0.000 1.774 36 C CB -1.165 26.614 27.740 0.066 0.000 1.888 36 C HN 0.511 nan 8.230 nan 0.000 0.519 37 V N 1.247 121.070 119.914 -0.152 0.000 2.307 37 V HA -0.170 3.951 4.120 0.000 0.000 0.245 37 V C 2.077 178.142 176.094 -0.048 0.000 1.045 37 V CA 2.131 64.391 62.300 -0.067 0.000 1.024 37 V CB -0.611 31.193 31.823 -0.031 0.000 0.651 37 V HN 0.459 nan 8.190 nan 0.000 0.449 38 D N -0.083 120.269 120.400 -0.081 0.000 2.144 38 D HA -0.114 4.526 4.640 0.000 0.000 0.200 38 D C 1.946 178.166 176.300 -0.133 0.000 0.978 38 D CA 0.882 54.862 54.000 -0.034 0.000 0.833 38 D CB -0.211 40.622 40.800 0.055 0.000 0.961 38 D HN 0.329 nan 8.370 nan 0.000 0.470 39 L N 1.093 122.158 121.223 -0.263 0.000 2.056 39 L HA -0.045 4.295 4.340 0.000 0.000 0.207 39 L C 2.141 178.858 176.870 -0.254 0.000 1.078 39 L CA 1.614 56.265 54.840 -0.315 0.000 0.749 39 L CB -0.826 40.956 42.059 -0.461 0.000 0.901 39 L HN -0.032 nan 8.230 nan 0.000 0.433 40 A N -0.372 122.301 122.820 -0.245 0.000 1.883 40 A HA -0.156 4.164 4.320 0.000 0.000 0.217 40 A C 2.475 179.813 177.584 -0.410 0.000 1.186 40 A CA 2.071 53.903 52.037 -0.342 0.000 0.624 40 A CB -1.300 17.506 19.000 -0.323 0.000 0.822 40 A HN 0.579 nan 8.150 nan 0.000 0.444 41 A N -0.613 122.108 122.820 -0.164 0.000 1.908 41 A HA -0.196 4.125 4.320 0.000 0.000 0.218 41 A C 2.006 179.546 177.584 -0.073 0.000 1.181 41 A CA 1.871 53.907 52.037 -0.003 0.000 0.627 41 A CB -0.463 18.591 19.000 0.090 0.000 0.818 41 A HN 0.492 nan 8.150 nan 0.000 0.445 42 E N -0.243 119.905 120.200 -0.088 0.000 2.028 42 E HA -0.181 4.169 4.350 0.000 0.000 0.191 42 E C 2.064 178.628 176.600 -0.060 0.000 0.988 42 E CA 1.602 57.976 56.400 -0.044 0.000 0.799 42 E CB -0.548 29.112 29.700 -0.066 0.000 0.755 42 E HN 0.837 nan 8.360 nan 0.000 0.447 43 I N -0.613 119.854 120.570 -0.172 0.000 2.394 43 I HA -0.074 4.096 4.170 0.000 0.000 0.251 43 I C 2.182 178.076 176.117 -0.372 0.000 1.136 43 I CA 1.774 62.962 61.300 -0.187 0.000 1.425 43 I CB -0.296 37.618 38.000 -0.143 0.000 1.079 43 I HN -0.076 nan 8.210 nan 0.000 0.425 44 A N 1.120 123.581 122.820 -0.599 0.000 2.015 44 A HA -0.194 4.126 4.320 0.000 0.000 0.219 44 A C 2.458 179.692 177.584 -0.584 0.000 1.163 44 A CA 1.870 53.233 52.037 -1.123 0.000 0.646 44 A CB -0.711 17.825 19.000 -0.774 0.000 0.806 44 A HN 0.635 nan 8.150 nan 0.000 0.448 45 K N -1.126 119.118 120.400 -0.260 0.000 2.025 45 K HA -0.196 4.124 4.320 0.000 0.000 0.207 45 K C 1.824 178.324 176.600 -0.166 0.000 1.049 45 K CA 1.728 57.926 56.287 -0.148 0.000 0.933 45 K CB -0.342 32.120 32.500 -0.065 0.000 0.714 45 K HN 0.532 nan 8.250 nan 0.000 0.438 46 H N -0.800 118.165 119.070 -0.175 0.000 2.462 46 H HA 0.018 4.574 4.556 0.000 0.000 0.292 46 H C 1.542 176.801 175.328 -0.115 0.000 1.049 46 H CA 1.531 57.509 56.048 -0.117 0.000 1.334 46 H CB 0.093 29.803 29.762 -0.088 0.000 1.404 46 H HN 0.252 nan 8.280 nan 0.000 0.544 47 C N -0.137 119.110 119.300 -0.087 0.000 2.791 47 C HA 0.362 4.823 4.460 0.000 0.000 0.270 47 C C 1.548 176.514 174.990 -0.040 0.000 1.257 47 C CA 0.420 59.412 59.018 -0.043 0.000 1.699 47 C CB -0.844 26.913 27.740 0.029 0.000 1.904 47 C HN 0.819 nan 8.230 nan 0.000 0.603 48 G N 2.083 110.803 108.800 -0.133 0.000 2.338 48 G HA2 -0.249 3.711 3.960 0.000 0.000 0.296 48 G HA3 -0.249 3.711 3.960 0.000 0.000 0.296 48 G C -0.328 174.610 174.900 0.064 0.000 1.040 48 G CA 0.733 45.803 45.100 -0.049 0.000 1.004 48 G HN 0.762 nan 8.290 nan 0.000 0.509 49 F N -1.879 118.106 119.950 0.058 0.000 2.603 49 F HA 0.904 5.431 4.527 0.000 0.000 0.317 49 F C -0.270 175.619 175.800 0.149 0.000 1.066 49 F CA -2.692 55.355 58.000 0.077 0.000 0.941 49 F CB 1.222 40.258 39.000 0.060 0.000 1.291 49 F HN -0.082 nan 8.300 nan 0.000 0.472 50 K N 1.820 122.501 120.400 0.468 0.000 2.098 50 K HA 0.470 4.790 4.320 0.000 0.000 0.258 50 K C -1.270 175.615 176.600 0.475 0.000 0.973 50 K CA -0.448 56.044 56.287 0.342 0.000 0.898 50 K CB 1.900 34.479 32.500 0.132 0.000 1.057 50 K HN 0.947 nan 8.250 nan 0.000 0.447 51 Y N -2.070 118.350 120.300 0.201 0.000 2.670 51 Y HA 0.555 5.105 4.550 0.000 0.000 0.334 51 Y C -1.136 174.815 175.900 0.085 0.000 1.185 51 Y CA -1.353 56.835 58.100 0.147 0.000 1.053 51 Y CB 1.469 40.079 38.460 0.249 0.000 1.298 51 Y HN 0.428 nan 8.280 nan 0.000 0.459 52 K N 2.515 122.983 120.400 0.113 0.000 2.507 52 K HA 0.554 4.874 4.320 0.000 0.000 0.252 52 K C -1.793 174.892 176.600 0.142 0.000 0.943 52 K CA -0.620 55.691 56.287 0.040 0.000 0.808 52 K CB 1.309 33.820 32.500 0.019 0.000 1.142 52 K HN 0.885 nan 8.250 nan 0.000 0.426 53 L N 3.827 125.143 121.223 0.156 0.000 2.367 53 L HA 0.270 4.610 4.340 0.000 0.000 0.275 53 L C 0.289 177.168 176.870 0.014 0.000 1.129 53 L CA -0.111 54.783 54.840 0.091 0.000 0.839 53 L CB 1.036 43.130 42.059 0.058 0.000 1.133 53 L HN 0.763 nan 8.230 nan 0.000 0.453 54 T N 0.800 115.324 114.554 -0.049 0.000 2.886 54 T HA 0.574 4.924 4.350 0.000 0.000 0.292 54 T C -0.436 174.192 174.700 -0.119 0.000 1.012 54 T CA -0.882 61.187 62.100 -0.052 0.000 0.982 54 T CB 1.770 70.626 68.868 -0.019 0.000 1.018 54 T HN 0.147 nan 8.240 nan 0.000 0.451 55 I N 3.198 123.697 120.570 -0.117 0.000 2.371 55 I HA 0.225 4.395 4.170 0.000 0.000 0.290 55 I C 1.100 177.162 176.117 -0.092 0.000 1.028 55 I CA -1.190 60.026 61.300 -0.140 0.000 1.345 55 I CB 1.097 39.024 38.000 -0.122 0.000 1.407 55 I HN 0.696 nan 8.210 nan 0.000 0.501 56 V N 7.817 127.665 119.914 -0.110 0.000 2.583 56 V HA -0.021 4.099 4.120 0.000 0.000 0.302 56 V C 1.668 177.728 176.094 -0.056 0.000 1.033 56 V CA 1.000 63.250 62.300 -0.083 0.000 1.194 56 V CB 0.678 32.433 31.823 -0.112 0.000 0.879 56 V HN 1.051 nan 8.190 nan 0.000 0.482 57 G N 5.293 114.075 108.800 -0.030 0.000 2.505 57 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 57 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 57 G C 0.911 175.803 174.900 -0.013 0.000 1.145 57 G CA 0.998 46.088 45.100 -0.016 0.000 0.761 57 G HN 1.040 nan 8.290 nan 0.000 0.571 58 D N -0.681 119.713 120.400 -0.010 0.000 2.339 58 D HA 0.226 4.866 4.640 0.000 0.000 0.217 58 D C 1.701 177.994 176.300 -0.011 0.000 1.050 58 D CA 0.544 54.543 54.000 -0.002 0.000 0.856 58 D CB -0.651 40.158 40.800 0.016 0.000 0.922 58 D HN 0.537 nan 8.370 nan 0.000 0.518 59 G N 0.279 109.054 108.800 -0.041 0.000 2.187 59 G HA2 -0.341 3.619 3.960 0.000 0.000 0.261 59 G HA3 -0.341 3.619 3.960 0.000 0.000 0.261 59 G C 0.104 174.952 174.900 -0.086 0.000 1.000 59 G CA 0.638 45.698 45.100 -0.066 0.000 0.718 59 G HN 0.511 nan 8.290 nan 0.000 0.519 60 K N -1.724 118.632 120.400 -0.073 0.000 2.238 60 K HA 0.630 4.951 4.320 0.000 0.000 0.239 60 K C 0.653 177.183 176.600 -0.118 0.000 0.987 60 K CA -1.057 55.210 56.287 -0.033 0.000 0.857 60 K CB 1.148 33.689 32.500 0.068 0.000 1.154 60 K HN 0.011 nan 8.250 nan 0.000 0.439 61 Y N 0.403 120.737 120.300 0.057 0.000 2.153 61 Y HA 0.104 4.654 4.550 0.000 0.000 0.289 61 Y C 1.101 177.057 175.900 0.093 0.000 1.119 61 Y CA 1.104 59.236 58.100 0.053 0.000 1.116 61 Y CB 0.524 39.017 38.460 0.054 0.000 1.004 61 Y HN 0.768 nan 8.280 nan 0.000 0.501 62 G N -0.749 108.233 108.800 0.305 0.000 2.196 62 G HA2 0.488 4.448 3.960 0.000 0.000 0.215 62 G HA3 0.488 4.448 3.960 0.000 0.000 0.215 62 G C -1.832 173.307 174.900 0.397 0.000 1.640 62 G CA -0.406 44.888 45.100 0.323 0.000 0.946 62 G HN 0.440 nan 8.290 nan 0.000 0.710 63 A N 2.274 125.305 122.820 0.352 0.000 2.587 63 A HA 0.930 5.250 4.320 0.000 0.000 0.293 63 A C -0.348 177.132 177.584 -0.173 0.000 1.087 63 A CA -0.812 51.314 52.037 0.149 0.000 0.692 63 A CB 1.832 20.867 19.000 0.059 0.000 1.291 63 A HN 1.047 nan 8.150 nan 0.000 0.407 64 R N 1.499 121.568 120.500 -0.718 0.000 2.229 64 R HA 0.223 4.563 4.340 0.000 0.000 0.328 64 R C -0.966 175.063 176.300 -0.453 0.000 1.009 64 R CA -0.481 55.022 56.100 -0.995 0.000 0.864 64 R CB 0.671 29.967 30.300 -1.673 0.000 1.085 64 R HN 0.840 nan 8.270 nan 0.000 0.453 65 D N 3.682 123.905 120.400 -0.294 0.000 2.434 65 D HA -0.027 4.613 4.640 0.000 0.000 0.252 65 D C 0.743 176.945 176.300 -0.162 0.000 1.185 65 D CA 0.261 54.162 54.000 -0.165 0.000 0.886 65 D CB 1.408 42.147 40.800 -0.102 0.000 1.148 65 D HN 0.705 nan 8.370 nan 0.000 0.483 66 A N 3.611 126.357 122.820 -0.123 0.000 2.019 66 A HA -0.162 4.158 4.320 0.000 0.000 0.219 66 A C 1.898 179.442 177.584 -0.067 0.000 1.164 66 A CA 2.300 54.280 52.037 -0.095 0.000 0.644 66 A CB -0.540 18.421 19.000 -0.064 0.000 0.805 66 A HN 0.748 nan 8.150 nan 0.000 0.449 67 D N -1.111 119.254 120.400 -0.057 0.000 2.146 67 D HA -0.040 4.600 4.640 0.000 0.000 0.209 67 D C 2.159 178.436 176.300 -0.039 0.000 0.973 67 D CA 2.038 56.014 54.000 -0.040 0.000 0.860 67 D CB -1.108 nan 40.800 nan 0.000 1.015 67 D HN 0.618 nan 8.370 nan 0.000 0.465 68 T N -3.600 110.927 114.554 -0.045 0.000 3.054 68 T HA 0.074 4.424 4.350 0.000 0.000 0.259 68 T C 1.192 175.871 174.700 -0.035 0.000 1.092 68 T CA 1.339 63.418 62.100 -0.035 0.000 1.121 68 T CB 0.207 69.055 68.868 -0.033 0.000 0.912 68 T HN 0.297 nan 8.240 nan 0.000 0.489 69 K N 0.163 120.518 120.400 -0.074 0.000 3.512 69 K HA -0.109 4.211 4.320 0.000 0.000 0.309 69 K C -0.104 176.444 176.600 -0.087 0.000 1.350 69 K CA 0.451 56.676 56.287 -0.102 0.000 0.960 69 K CB -2.645 29.836 32.500 -0.032 0.000 1.290 69 K HN 0.555 nan 8.250 nan 0.000 0.454 70 I N 0.934 121.480 120.570 -0.039 0.000 2.441 70 I HA 0.107 4.277 4.170 0.000 0.000 0.287 70 I C 0.655 176.820 176.117 0.081 0.000 1.049 70 I CA -0.448 60.914 61.300 0.103 0.000 1.381 70 I CB 0.322 38.345 38.000 0.039 0.000 1.409 70 I HN -0.034 nan 8.210 nan 0.000 0.523 71 W N 6.408 127.871 121.300 0.271 0.000 2.315 71 W HA 0.208 4.868 4.660 0.000 0.000 0.316 71 W C 0.457 177.102 176.519 0.209 0.000 1.211 71 W CA -0.198 57.257 57.345 0.183 0.000 1.201 71 W CB 0.566 30.076 29.460 0.083 0.000 1.184 71 W HN 0.520 nan 8.180 nan 0.000 0.544 72 N N 1.511 120.428 118.700 0.361 0.000 2.725 72 N HA 0.785 5.525 4.740 0.000 0.000 0.312 72 N C 0.549 176.192 175.510 0.222 0.000 1.295 72 N CA 0.032 53.224 53.050 0.235 0.000 0.914 72 N CB -0.069 38.499 38.487 0.135 0.000 1.177 72 N HN 0.696 nan 8.380 nan 0.000 0.601 73 G N -0.813 108.067 108.800 0.133 0.000 2.641 73 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 73 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 73 G C 0.646 175.576 174.900 0.051 0.000 1.315 73 G CA 0.469 45.617 45.100 0.081 0.000 0.907 73 G HN 0.669 nan 8.290 nan 0.000 0.572 74 M N -0.519 119.080 119.600 -0.002 0.000 2.159 74 M HA -0.114 4.366 4.480 0.000 0.000 0.263 74 M C 2.769 179.041 176.300 -0.047 0.000 1.063 74 M CA 2.014 57.291 55.300 -0.038 0.000 1.110 74 M CB -0.540 32.019 32.600 -0.068 0.000 1.374 74 M HN 0.396 nan 8.290 nan 0.000 0.411 75 V N 0.190 120.091 119.914 -0.023 0.000 2.295 75 V HA -0.212 3.909 4.120 0.000 0.000 0.246 75 V C 2.583 178.583 176.094 -0.157 0.000 1.049 75 V CA 2.243 64.455 62.300 -0.145 0.000 1.024 75 V CB -1.693 30.047 31.823 -0.139 0.000 0.648 75 V HN 0.624 nan 8.190 nan 0.000 0.447 76 G N -0.714 108.121 108.800 0.058 0.000 2.418 76 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 76 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 76 G C 1.465 176.447 174.900 0.137 0.000 1.158 76 G CA 0.779 45.988 45.100 0.182 0.000 0.771 76 G HN 0.572 nan 8.290 nan 0.000 0.545 77 E N -0.468 119.775 120.200 0.072 0.000 2.153 77 E HA -0.063 4.287 4.350 0.000 0.000 0.194 77 E C 2.392 178.971 176.600 -0.035 0.000 0.988 77 E CA 0.350 56.777 56.400 0.044 0.000 0.811 77 E CB -0.056 29.648 29.700 0.006 0.000 0.746 77 E HN 0.265 nan 8.360 nan 0.000 0.466 78 L N 0.025 121.176 121.223 -0.120 0.000 2.068 78 L HA -0.105 4.235 4.340 0.000 0.000 0.204 78 L C 2.284 179.008 176.870 -0.244 0.000 1.076 78 L CA 1.055 55.786 54.840 -0.182 0.000 0.753 78 L CB -0.626 41.290 42.059 -0.240 0.000 0.910 78 L HN -0.023 nan 8.230 nan 0.000 0.439 79 V N -1.351 118.335 119.914 -0.380 0.000 2.392 79 V HA -0.300 3.821 4.120 0.000 0.000 0.249 79 V C 1.591 177.330 176.094 -0.592 0.000 1.059 79 V CA 1.638 63.587 62.300 -0.584 0.000 1.051 79 V CB -0.609 30.690 31.823 -0.873 0.000 0.658 79 V HN 0.446 nan 8.190 nan 0.000 0.455 80 Y N -0.226 120.053 120.300 -0.035 0.000 2.532 80 Y HA 0.461 5.012 4.550 0.000 0.000 0.283 80 Y C 1.720 177.603 175.900 -0.028 0.000 1.181 80 Y CA 0.292 58.382 58.100 -0.016 0.000 1.256 80 Y CB 0.085 38.550 38.460 0.008 0.000 1.112 80 Y HN 0.295 nan 8.280 nan 0.000 0.521 81 G N 0.638 109.448 108.800 0.015 0.000 2.179 81 G HA2 -0.310 3.651 3.960 0.000 0.000 0.257 81 G HA3 -0.310 3.651 3.960 0.000 0.000 0.257 81 G C 1.151 176.056 174.900 0.008 0.000 1.010 81 G CA 0.417 45.515 45.100 -0.003 0.000 0.736 81 G HN 0.256 nan 8.290 nan 0.000 0.513 82 K N -0.466 119.948 120.400 0.023 0.000 2.314 82 K HA 0.505 4.826 4.320 0.000 0.000 0.198 82 K C 1.217 177.808 176.600 -0.014 0.000 1.045 82 K CA 1.243 57.539 56.287 0.015 0.000 0.988 82 K CB 0.303 32.825 32.500 0.038 0.000 0.783 82 K HN 1.112 nan 8.250 nan 0.000 0.484 83 A N 0.806 123.605 122.820 -0.036 0.000 2.498 83 A HA 0.459 4.779 4.320 0.000 0.000 0.298 83 A C -0.447 177.085 177.584 -0.086 0.000 1.075 83 A CA -0.653 51.349 52.037 -0.058 0.000 0.714 83 A CB 1.239 20.201 19.000 -0.063 0.000 1.299 83 A HN -0.071 nan 8.150 nan 0.000 0.407 84 D N 0.067 120.405 120.400 -0.102 0.000 2.327 84 D HA 0.201 4.841 4.640 0.000 0.000 0.205 84 D C 0.070 176.277 176.300 -0.156 0.000 0.989 84 D CA 1.139 55.058 54.000 -0.134 0.000 0.873 84 D CB 0.771 41.474 40.800 -0.161 0.000 0.955 84 D HN 0.473 nan 8.370 nan 0.000 0.515 85 I N -0.183 120.302 120.570 -0.142 0.000 2.785 85 I HA 0.412 4.583 4.170 0.000 0.000 0.293 85 I C -2.034 174.018 176.117 -0.110 0.000 1.446 85 I CA -0.799 60.419 61.300 -0.136 0.000 1.028 85 I CB 2.063 39.974 38.000 -0.149 0.000 1.349 85 I HN -0.201 nan 8.210 nan 0.000 0.438 86 A N 8.097 130.855 122.820 -0.103 0.000 2.287 86 A HA 0.757 5.078 4.320 0.000 0.000 0.317 86 A C -0.914 176.643 177.584 -0.045 0.000 1.220 86 A CA -0.426 51.563 52.037 -0.080 0.000 0.835 86 A CB 0.529 19.480 19.000 -0.082 0.000 1.180 86 A HN 0.571 nan 8.150 nan 0.000 0.500 87 I N 2.796 123.328 120.570 -0.064 0.000 2.460 87 I HA 0.569 4.739 4.170 0.000 0.000 0.277 87 I C 0.297 176.373 176.117 -0.069 0.000 1.057 87 I CA 0.098 61.349 61.300 -0.081 0.000 1.179 87 I CB 0.910 38.829 38.000 -0.135 0.000 1.329 87 I HN 0.757 nan 8.210 nan 0.000 0.478 88 A N 7.666 130.485 122.820 -0.002 0.000 2.581 88 A HA 0.741 5.061 4.320 0.000 0.000 0.290 88 A C -2.759 174.791 177.584 -0.058 0.000 1.119 88 A CA -1.000 51.009 52.037 -0.046 0.000 0.670 88 A CB 1.406 20.354 19.000 -0.087 0.000 1.280 88 A HN 0.324 nan 8.150 nan 0.000 0.425 89 P HA 0.263 nan 4.420 nan 0.000 0.230 89 P C -0.867 175.923 177.300 -0.850 0.000 1.791 89 P CA 0.193 62.545 63.100 -1.247 0.000 1.020 89 P CB -0.387 30.239 31.700 -1.790 0.000 1.977 90 L N 2.153 123.226 121.223 -0.251 0.000 2.257 90 L HA 0.321 4.661 4.340 0.000 0.000 0.290 90 L C 0.112 177.082 176.870 0.166 0.000 1.044 90 L CA 0.078 54.977 54.840 0.098 0.000 0.810 90 L CB 0.904 43.126 42.059 0.272 0.000 1.193 90 L HN -0.046 nan 8.230 nan 0.000 0.425 91 T N 6.486 121.114 114.554 0.122 0.000 2.799 91 T HA 0.318 4.669 4.350 0.000 0.000 0.296 91 T C 0.575 175.104 174.700 -0.285 0.000 0.947 91 T CA 0.000 62.108 62.100 0.014 0.000 1.141 91 T CB -0.138 68.722 68.868 -0.013 0.000 0.891 91 T HN 0.390 nan 8.240 nan 0.000 0.533 92 I N 4.820 125.032 120.570 -0.596 0.000 2.581 92 I HA 0.154 4.324 4.170 0.000 0.000 0.285 92 I C 1.191 177.003 176.117 -0.508 0.000 1.129 92 I CA 0.059 60.696 61.300 -1.105 0.000 1.397 92 I CB -0.083 37.412 38.000 -0.842 0.000 1.399 92 I HN 0.700 nan 8.210 nan 0.000 0.537 93 T N 2.743 117.088 114.554 -0.349 0.000 2.901 93 T HA 0.336 4.686 4.350 0.000 0.000 0.293 93 T C 0.487 175.181 174.700 -0.011 0.000 1.084 93 T CA -0.916 61.122 62.100 -0.103 0.000 1.008 93 T CB 1.892 70.761 68.868 0.002 0.000 1.170 93 T HN 0.362 nan 8.240 nan 0.000 0.509 94 L N 2.435 123.665 121.223 0.011 0.000 2.017 94 L HA -0.017 4.323 4.340 0.000 0.000 0.208 94 L C 2.656 179.582 176.870 0.093 0.000 1.073 94 L CA 2.545 57.409 54.840 0.040 0.000 0.745 94 L CB -0.975 41.098 42.059 0.023 0.000 0.894 94 L HN 0.782 nan 8.230 nan 0.000 0.432 95 V N -2.342 117.652 119.914 0.133 0.000 2.407 95 V HA -0.222 3.898 4.120 0.000 0.000 0.248 95 V C 2.576 178.823 176.094 0.255 0.000 1.055 95 V CA 1.906 64.346 62.300 0.232 0.000 1.049 95 V CB -1.088 30.921 31.823 0.310 0.000 0.662 95 V HN 0.465 nan 8.190 nan 0.000 0.455 96 R N 0.308 120.925 120.500 0.196 0.000 2.073 96 R HA -0.076 4.264 4.340 0.000 0.000 0.229 96 R C 2.405 178.742 176.300 0.063 0.000 1.120 96 R CA 1.471 57.593 56.100 0.035 0.000 0.967 96 R CB -0.397 30.052 30.300 0.248 0.000 0.862 96 R HN 0.556 nan 8.270 nan 0.000 0.436 97 E N 1.271 121.605 120.200 0.224 0.000 2.331 97 E HA -0.190 4.160 4.350 0.000 0.000 0.199 97 E C 1.163 177.795 176.600 0.052 0.000 1.008 97 E CA 1.254 57.769 56.400 0.191 0.000 0.843 97 E CB 0.088 29.888 29.700 0.168 0.000 0.761 97 E HN 0.340 nan 8.360 nan 0.000 0.507 98 E N -1.061 119.162 120.200 0.038 0.000 2.285 98 E HA -0.076 4.274 4.350 0.000 0.000 0.194 98 E C 1.674 178.251 176.600 -0.039 0.000 0.997 98 E CA 1.096 57.510 56.400 0.023 0.000 0.845 98 E CB 0.405 30.151 29.700 0.077 0.000 0.782 98 E HN 0.360 nan 8.360 nan 0.000 0.491 99 V N -1.599 118.227 119.914 -0.146 0.000 3.612 99 V HA 0.293 4.414 4.120 0.000 0.000 0.268 99 V C 0.617 176.513 176.094 -0.329 0.000 1.365 99 V CA -0.337 61.805 62.300 -0.263 0.000 1.044 99 V CB -0.235 31.307 31.823 -0.467 0.000 0.820 99 V HN 0.119 nan 8.190 nan 0.000 0.444 100 I N -3.024 117.349 120.570 -0.328 0.000 3.191 100 I HA 0.747 4.917 4.170 0.000 0.000 0.313 100 I C -1.634 174.290 176.117 -0.322 0.000 1.193 100 I CA -0.813 60.261 61.300 -0.377 0.000 0.968 100 I CB 2.212 39.885 38.000 -0.545 0.000 1.262 100 I HN -0.208 nan 8.210 nan 0.000 0.456 101 D N 1.935 122.141 120.400 -0.324 0.000 2.181 101 D HA 0.581 5.221 4.640 0.000 0.000 0.248 101 D C -1.358 174.763 176.300 -0.299 0.000 1.020 101 D CA 0.286 54.168 54.000 -0.197 0.000 0.891 101 D CB 1.905 42.636 40.800 -0.114 0.000 1.187 101 D HN 0.312 nan 8.370 nan 0.000 0.443 102 F N 0.351 120.286 119.950 -0.025 0.000 2.551 102 F HA 0.247 4.774 4.527 0.000 0.000 0.316 102 F C 0.966 176.777 175.800 0.019 0.000 1.089 102 F CA -0.803 57.198 58.000 0.002 0.000 0.915 102 F CB 1.604 40.605 39.000 0.001 0.000 1.186 102 F HN 0.142 nan 8.300 nan 0.000 0.456 103 S N 2.067 117.928 115.700 0.268 0.000 2.634 103 S HA 0.433 4.904 4.470 0.000 0.000 0.261 103 S C -0.097 174.604 174.600 0.169 0.000 1.271 103 S CA -1.016 57.291 58.200 0.179 0.000 0.985 103 S CB 0.644 63.948 63.200 0.173 0.000 0.968 103 S HN 0.376 nan 8.310 nan 0.000 0.568 104 K N 1.907 122.375 120.400 0.113 0.000 2.380 104 K HA 0.257 4.577 4.320 0.000 0.000 0.267 104 K C -2.353 174.300 176.600 0.087 0.000 0.990 104 K CA -1.840 54.489 56.287 0.070 0.000 0.946 104 K CB -0.470 32.061 32.500 0.051 0.000 0.937 104 K HN 0.530 nan 8.250 nan 0.000 0.491 105 P HA -0.056 nan 4.420 nan 0.000 0.264 105 P C 0.200 177.523 177.300 0.037 0.000 1.193 105 P CA 0.256 63.323 63.100 -0.055 0.000 0.763 105 P CB 0.061 31.667 31.700 -0.156 0.000 0.810 106 F N 1.087 121.096 119.950 0.099 0.000 2.746 106 F HA 0.482 5.009 4.527 0.000 0.000 0.297 106 F C 0.648 176.534 175.800 0.142 0.000 1.113 106 F CA -0.315 57.767 58.000 0.138 0.000 1.367 106 F CB 0.200 39.322 39.000 0.204 0.000 1.111 106 F HN 0.107 nan 8.300 nan 0.000 0.590 107 M N 0.651 120.077 119.600 -0.290 0.000 2.322 107 M HA 0.422 4.902 4.480 0.000 0.000 0.285 107 M C -1.407 174.643 176.300 -0.416 0.000 1.119 107 M CA -0.323 54.819 55.300 -0.263 0.000 0.953 107 M CB 2.081 34.559 32.600 -0.203 0.000 1.701 107 M HN -0.084 nan 8.290 nan 0.000 0.479 108 S N 5.066 120.575 115.700 -0.319 0.000 2.616 108 S HA 0.884 5.355 4.470 0.000 0.000 0.277 108 S C -0.878 173.485 174.600 -0.396 0.000 1.234 108 S CA -0.760 57.239 58.200 -0.335 0.000 1.028 108 S CB 1.358 64.428 63.200 -0.216 0.000 0.988 108 S HN 0.593 nan 8.310 nan 0.000 0.522 109 L N -1.036 119.943 121.223 -0.407 0.000 3.041 109 L HA 0.991 5.332 4.340 0.000 0.000 0.278 109 L C -0.593 176.091 176.870 -0.310 0.000 1.051 109 L CA -0.752 53.864 54.840 -0.374 0.000 0.957 109 L CB 0.931 42.678 42.059 -0.520 0.000 1.538 109 L HN 0.806 nan 8.230 nan 0.000 0.393 110 G N -0.053 108.590 108.800 -0.262 0.000 2.673 110 G HA2 0.592 4.552 3.960 0.000 0.000 0.292 110 G HA3 0.592 4.552 3.960 0.000 0.000 0.292 110 G C -1.301 173.442 174.900 -0.260 0.000 1.450 110 G CA -0.796 44.143 45.100 -0.268 0.000 0.837 110 G HN 0.673 nan 8.290 nan 0.000 0.505 111 I N 1.582 121.935 120.570 -0.362 0.000 2.648 111 I HA 0.321 4.492 4.170 0.000 0.000 0.284 111 I C 0.948 176.926 176.117 -0.232 0.000 1.153 111 I CA 0.495 61.590 61.300 -0.341 0.000 1.426 111 I CB 1.064 38.716 38.000 -0.581 0.000 1.381 111 I HN 0.627 nan 8.210 nan 0.000 0.571 112 S N 6.064 121.677 115.700 -0.145 0.000 2.685 112 S HA 0.729 5.199 4.470 0.000 0.000 0.282 112 S C -0.782 173.778 174.600 -0.067 0.000 1.159 112 S CA -0.991 57.157 58.200 -0.086 0.000 0.833 112 S CB 1.713 64.886 63.200 -0.045 0.000 1.151 112 S HN 0.390 nan 8.310 nan 0.000 0.485 113 I N 1.342 121.888 120.570 -0.041 0.000 2.441 113 I HA 0.456 4.626 4.170 0.000 0.000 0.295 113 I C -0.404 175.715 176.117 0.002 0.000 0.994 113 I CA -0.617 60.659 61.300 -0.040 0.000 1.144 113 I CB 1.845 39.813 38.000 -0.054 0.000 1.314 113 I HN 0.654 nan 8.210 nan 0.000 0.445 114 M N 8.186 127.804 119.600 0.029 0.000 2.125 114 M HA 0.585 5.065 4.480 0.000 0.000 0.321 114 M C -1.149 175.194 176.300 0.073 0.000 0.983 114 M CA -0.583 54.768 55.300 0.085 0.000 0.934 114 M CB 1.278 33.984 32.600 0.177 0.000 1.542 114 M HN 0.627 nan 8.290 nan 0.000 0.424 115 I N 1.224 121.827 120.570 0.055 0.000 2.750 115 I HA 0.656 4.826 4.170 0.000 0.000 0.308 115 I C -0.762 175.392 176.117 0.061 0.000 1.016 115 I CA -1.102 60.225 61.300 0.045 0.000 1.098 115 I CB 1.537 39.548 38.000 0.020 0.000 1.279 115 I HN 0.616 nan 8.210 nan 0.000 0.454 116 K N 3.111 123.548 120.400 0.063 0.000 2.322 116 K HA 0.214 4.534 4.320 0.000 0.000 0.283 116 K C -0.386 176.240 176.600 0.043 0.000 1.042 116 K CA -0.143 56.180 56.287 0.060 0.000 0.958 116 K CB 0.713 33.252 32.500 0.066 0.000 0.984 116 K HN 0.566 nan 8.250 nan 0.000 0.473 117 K N 2.527 122.951 120.400 0.039 0.000 2.476 117 K HA -0.080 4.241 4.320 0.000 0.000 0.273 117 K C 0.835 177.450 176.600 0.026 0.000 1.056 117 K CA 2.033 58.338 56.287 0.030 0.000 1.150 117 K CB -0.173 32.344 32.500 0.028 0.000 0.838 117 K HN 0.859 nan 8.250 nan 0.000 0.486 118 G N 2.189 111.002 108.800 0.021 0.000 2.259 118 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 118 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 118 G C 0.173 175.083 174.900 0.016 0.000 1.001 118 G CA -0.019 45.092 45.100 0.018 0.000 0.627 118 G HN 0.623 nan 8.290 nan 0.000 0.501 119 T N 3.569 118.134 114.554 0.019 0.000 2.853 119 T HA 0.427 4.777 4.350 0.000 0.000 0.298 119 T C -1.649 173.054 174.700 0.005 0.000 0.978 119 T CA -0.098 62.012 62.100 0.015 0.000 1.152 119 T CB 1.382 70.261 68.868 0.018 0.000 0.914 119 T HN -0.001 nan 8.240 nan 0.000 0.539 120 P HA 0.127 nan 4.420 nan 0.000 0.297 120 P C -0.712 176.579 177.300 -0.015 0.000 1.544 120 P CA 0.432 63.529 63.100 -0.004 0.000 0.798 120 P CB -0.327 31.372 31.700 -0.002 0.000 1.757 121 I N -0.266 120.293 120.570 -0.019 0.000 2.533 121 I HA 0.235 4.405 4.170 0.000 0.000 0.290 121 I C 1.122 177.223 176.117 -0.027 0.000 1.056 121 I CA -0.836 60.444 61.300 -0.035 0.000 1.057 121 I CB 1.683 39.649 38.000 -0.057 0.000 1.240 121 I HN -0.059 nan 8.210 nan 0.000 0.423 122 E N 3.610 123.794 120.200 -0.026 0.000 2.490 122 E HA 0.671 5.021 4.350 0.000 0.000 0.209 122 E C 0.625 177.216 176.600 -0.015 0.000 0.971 122 E CA 0.892 57.282 56.400 -0.016 0.000 0.988 122 E CB 0.899 nan 29.700 nan 0.000 1.029 122 E HN 0.932 nan 8.360 nan 0.000 0.496 123 S N -1.789 113.896 115.700 -0.024 0.000 2.656 123 S HA 0.712 5.182 4.470 0.000 0.000 0.265 123 S C 1.356 175.945 174.600 -0.019 0.000 1.132 123 S CA 0.202 58.396 58.200 -0.009 0.000 0.819 123 S CB -0.046 nan 63.200 nan 0.000 1.119 123 S HN 1.053 nan 8.310 nan 0.000 0.476 124 A N 0.233 123.076 122.820 0.039 0.000 1.908 124 A HA -0.055 4.265 4.320 0.000 0.000 0.218 124 A C 1.775 179.387 177.584 0.045 0.000 1.181 124 A CA 2.436 54.521 52.037 0.080 0.000 0.627 124 A CB -0.803 18.394 19.000 0.329 0.000 0.818 124 A HN 0.900 nan 8.150 nan 0.000 0.445 125 E N -0.091 120.142 120.200 0.056 0.000 2.130 125 E HA -0.276 4.074 4.350 0.000 0.000 0.196 125 E C 1.176 177.764 176.600 -0.019 0.000 0.998 125 E CA 1.694 58.107 56.400 0.021 0.000 0.806 125 E CB -0.239 29.468 29.700 0.011 0.000 0.738 125 E HN 0.563 nan 8.360 nan 0.000 0.459 126 D N 0.438 120.813 120.400 -0.040 0.000 2.144 126 D HA -0.116 4.524 4.640 0.000 0.000 0.200 126 D C 2.140 178.376 176.300 -0.107 0.000 0.978 126 D CA 0.624 54.589 54.000 -0.059 0.000 0.833 126 D CB -0.252 40.516 40.800 -0.053 0.000 0.961 126 D HN 0.261 nan 8.370 nan 0.000 0.470 127 L N 0.909 122.011 121.223 -0.202 0.000 2.093 127 L HA -0.134 4.206 4.340 0.000 0.000 0.208 127 L C 2.239 178.955 176.870 -0.257 0.000 1.085 127 L CA 1.273 55.867 54.840 -0.410 0.000 0.755 127 L CB -0.437 41.071 42.059 -0.919 0.000 0.904 127 L HN 0.057 nan 8.230 nan 0.000 0.435 128 S N -1.281 114.342 115.700 -0.128 0.000 2.603 128 S HA -0.070 4.401 4.470 0.000 0.000 0.229 128 S C 1.506 176.115 174.600 0.015 0.000 0.972 128 S CA 0.432 58.645 58.200 0.021 0.000 0.935 128 S CB -0.129 63.119 63.200 0.080 0.000 0.769 128 S HN 0.394 nan 8.310 nan 0.000 0.536 129 K N 0.213 120.603 120.400 -0.017 0.000 2.374 129 K HA 0.306 4.626 4.320 0.000 0.000 0.202 129 K C 0.760 177.349 176.600 -0.019 0.000 1.040 129 K CA 0.438 56.718 56.287 -0.011 0.000 1.085 129 K CB 0.812 33.304 32.500 -0.013 0.000 0.873 129 K HN 0.535 nan 8.250 nan 0.000 0.539 130 Q N -0.634 119.147 119.800 -0.031 0.000 2.495 130 Q HA 0.588 4.929 4.340 0.000 0.000 0.287 130 Q C 0.360 176.321 176.000 -0.066 0.000 1.078 130 Q CA -0.041 55.742 55.803 -0.035 0.000 0.793 130 Q CB 0.895 nan 28.738 nan 0.000 1.459 130 Q HN 0.176 nan 8.270 nan 0.000 0.422 131 T N -1.723 112.795 114.554 -0.059 0.000 3.004 131 T HA 0.457 4.807 4.350 0.000 0.000 0.266 131 T C 1.595 176.270 174.700 -0.041 0.000 0.986 131 T CA 1.773 63.820 62.100 -0.088 0.000 0.902 131 T CB 0.147 nan 68.868 nan 0.000 1.118 131 T HN 1.026 nan 8.240 nan 0.000 0.522 132 E N 1.004 121.194 120.200 -0.015 0.000 2.072 132 E HA 0.236 4.586 4.350 0.000 0.000 0.191 132 E C 0.873 177.489 176.600 0.027 0.000 0.985 132 E CA 0.674 57.079 56.400 0.008 0.000 0.801 132 E CB -0.444 29.261 29.700 0.008 0.000 0.750 132 E HN 0.766 nan 8.360 nan 0.000 0.452 133 I N 0.917 121.503 120.570 0.027 0.000 2.315 133 I HA 0.513 4.683 4.170 0.000 0.000 0.291 133 I C 0.363 176.543 176.117 0.104 0.000 1.006 133 I CA -0.844 60.495 61.300 0.065 0.000 1.265 133 I CB 1.681 39.708 38.000 0.045 0.000 1.387 133 I HN 0.340 nan 8.210 nan 0.000 0.475 134 A N 7.124 130.031 122.820 0.145 0.000 2.322 134 A HA 0.681 5.001 4.320 0.000 0.000 0.269 134 A C -0.955 176.714 177.584 0.142 0.000 1.094 134 A CA -0.049 52.098 52.037 0.185 0.000 0.807 134 A CB 0.354 19.530 19.000 0.295 0.000 1.047 134 A HN 0.704 nan 8.150 nan 0.000 0.487 135 Y N -1.443 118.886 120.300 0.048 0.000 2.552 135 Y HA 0.752 5.302 4.550 0.000 0.000 0.337 135 Y C -0.015 175.844 175.900 -0.068 0.000 1.094 135 Y CA -0.508 57.448 58.100 -0.240 0.000 1.028 135 Y CB 0.793 39.126 38.460 -0.212 0.000 1.321 135 Y HN 1.092 nan 8.280 nan 0.000 0.456 136 G N 0.228 109.049 108.800 0.034 0.000 2.682 136 G HA2 0.648 4.608 3.960 0.000 0.000 0.303 136 G HA3 0.648 4.608 3.960 0.000 0.000 0.303 136 G C -1.242 173.767 174.900 0.182 0.000 1.341 136 G CA -0.388 44.716 45.100 0.006 0.000 0.784 136 G HN 1.190 nan 8.290 nan 0.000 0.497 137 T N -2.712 112.034 114.554 0.320 0.000 2.742 137 T HA 0.680 5.031 4.350 0.000 0.000 0.282 137 T C -0.825 174.239 174.700 0.607 0.000 1.025 137 T CA -0.637 61.682 62.100 0.365 0.000 1.020 137 T CB 1.449 70.523 68.868 0.343 0.000 1.317 137 T HN 0.994 nan 8.240 nan 0.000 0.538 138 L N 1.598 123.092 121.223 0.453 0.000 2.397 138 L HA 0.450 4.790 4.340 0.000 0.000 0.271 138 L C -0.300 176.767 176.870 0.328 0.000 1.148 138 L CA 0.067 55.160 54.840 0.422 0.000 0.825 138 L CB 0.086 42.341 42.059 0.326 0.000 1.117 138 L HN 0.618 nan 8.230 nan 0.000 0.456 139 D N 2.330 122.893 120.400 0.272 0.000 2.339 139 D HA 0.177 4.817 4.640 0.000 0.000 0.245 139 D C 0.530 176.917 176.300 0.145 0.000 1.115 139 D CA 0.533 54.620 54.000 0.145 0.000 0.917 139 D CB 1.222 42.092 40.800 0.117 0.000 1.192 139 D HN 0.712 nan 8.370 nan 0.000 0.428 140 S N -0.529 115.226 115.700 0.092 0.000 3.521 140 S HA -0.120 4.350 4.470 0.000 0.000 0.328 140 S C 0.480 175.186 174.600 0.177 0.000 1.165 140 S CA 0.799 59.072 58.200 0.122 0.000 0.941 140 S CB -1.273 62.008 63.200 0.135 0.000 0.951 140 S HN 0.746 nan 8.310 nan 0.000 0.539 141 G N 0.540 109.424 108.800 0.141 0.000 3.013 141 G HA2 0.636 4.596 3.960 0.000 0.000 0.278 141 G HA3 0.636 4.596 3.960 0.000 0.000 0.278 141 G C 0.645 175.585 174.900 0.066 0.000 1.353 141 G CA 0.066 45.226 45.100 0.100 0.000 1.043 141 G HN 0.645 nan 8.290 nan 0.000 0.523 142 S N -1.342 114.368 115.700 0.016 0.000 2.428 142 S HA -0.082 4.388 4.470 0.000 0.000 0.230 142 S C 2.010 176.627 174.600 0.027 0.000 1.014 142 S CA 1.863 60.075 58.200 0.019 0.000 0.957 142 S CB -0.377 62.815 63.200 -0.015 0.000 0.784 142 S HN 0.438 nan 8.310 nan 0.000 0.499 143 T N 2.274 116.841 114.554 0.022 0.000 2.746 143 T HA -0.032 4.318 4.350 0.000 0.000 0.267 143 T C 1.733 176.587 174.700 0.258 0.000 1.039 143 T CA 1.614 63.761 62.100 0.078 0.000 1.142 143 T CB -0.280 68.621 68.868 0.055 0.000 0.866 143 T HN 0.558 nan 8.240 nan 0.000 0.444 144 K N 0.722 121.254 120.400 0.220 0.000 2.097 144 K HA -0.109 4.211 4.320 0.000 0.000 0.205 144 K C 2.231 178.843 176.600 0.020 0.000 1.050 144 K CA 1.067 57.500 56.287 0.244 0.000 0.938 144 K CB 0.090 32.689 32.500 0.164 0.000 0.718 144 K HN 0.179 nan 8.250 nan 0.000 0.442 145 E N 0.142 120.335 120.200 -0.012 0.000 2.106 145 E HA -0.192 4.158 4.350 0.000 0.000 0.192 145 E C 1.782 178.295 176.600 -0.144 0.000 0.984 145 E CA 0.863 57.194 56.400 -0.114 0.000 0.806 145 E CB -0.333 29.345 29.700 -0.037 0.000 0.750 145 E HN 0.354 nan 8.360 nan 0.000 0.458 146 F N 0.883 120.708 119.950 -0.208 0.000 2.091 146 F HA -0.251 4.276 4.527 0.000 0.000 0.299 146 F C 1.982 177.541 175.800 -0.402 0.000 1.103 146 F CA 1.458 59.264 58.000 -0.323 0.000 1.228 146 F CB -0.305 38.432 39.000 -0.439 0.000 0.984 146 F HN -0.108 nan 8.300 nan 0.000 0.477 147 F N 0.272 120.132 119.950 -0.150 0.000 2.367 147 F HA 0.029 4.557 4.527 0.001 0.000 0.298 147 F C 2.581 177.943 175.800 -0.730 0.000 1.094 147 F CA 1.305 59.166 58.000 -0.232 0.000 1.409 147 F CB -0.659 38.452 39.000 0.185 0.000 1.064 147 F HN -0.108 nan 8.300 nan 0.000 0.528 148 R N 1.005 120.900 120.500 -1.008 0.000 2.090 148 R HA -0.024 4.316 4.340 0.000 0.000 0.228 148 R C 2.000 177.923 176.300 -0.628 0.000 1.110 148 R CA 1.349 56.587 56.100 -1.437 0.000 0.973 148 R CB -0.134 29.519 30.300 -1.078 0.000 0.869 148 R HN 0.121 nan 8.270 nan 0.000 0.440 149 R N 0.504 120.737 120.500 -0.444 0.000 2.586 149 R HA 0.194 4.535 4.340 0.000 0.000 0.306 149 R C -0.097 176.021 176.300 -0.303 0.000 1.079 149 R CA 0.297 56.223 56.100 -0.289 0.000 1.083 149 R CB -0.033 30.135 30.300 -0.221 0.000 1.306 149 R HN 0.142 nan 8.270 nan 0.000 0.567 150 S N -0.203 115.304 115.700 -0.322 0.000 2.433 150 S HA 0.507 4.977 4.470 0.000 0.000 0.310 150 S C 1.163 175.711 174.600 -0.087 0.000 1.097 150 S CA 0.260 58.290 58.200 -0.283 0.000 1.103 150 S CB 1.347 64.293 63.200 -0.424 0.000 0.992 150 S HN 0.643 nan 8.310 nan 0.000 0.469 151 K N 4.129 124.481 120.400 -0.081 0.000 2.356 151 K HA 0.366 4.686 4.320 0.000 0.000 0.195 151 K C 0.625 177.202 176.600 -0.039 0.000 1.037 151 K CA 0.383 56.649 56.287 -0.035 0.000 1.014 151 K CB -0.633 nan 32.500 nan 0.000 0.815 151 K HN 0.836 nan 8.250 nan 0.000 0.507 152 I N 1.909 122.433 120.570 -0.076 0.000 2.769 152 I HA -0.022 4.148 4.170 0.000 0.000 0.285 152 I C 2.039 178.068 176.117 -0.147 0.000 1.173 152 I CA -0.075 61.121 61.300 -0.173 0.000 1.389 152 I CB 0.649 38.434 38.000 -0.359 0.000 1.404 152 I HN 0.435 nan 8.210 nan 0.000 0.544 153 A N 6.349 129.106 122.820 -0.105 0.000 1.935 153 A HA -0.248 4.072 4.320 0.000 0.000 0.224 153 A C 2.165 179.748 177.584 -0.001 0.000 1.324 153 A CA 2.714 54.727 52.037 -0.041 0.000 0.686 153 A CB -0.902 nan 19.000 nan 0.000 0.837 153 A HN 0.615 nan 8.150 nan 0.000 0.481 154 V N -1.286 118.576 119.914 -0.087 0.000 2.358 154 V HA -0.186 3.934 4.120 0.000 0.000 0.246 154 V C 2.347 178.626 176.094 0.309 0.000 1.047 154 V CA 1.997 64.319 62.300 0.037 0.000 1.035 154 V CB -0.951 30.843 31.823 -0.048 0.000 0.658 154 V HN 0.556 nan 8.190 nan 0.000 0.452 155 F N 1.420 121.508 119.950 0.229 0.000 2.234 155 F HA -0.045 4.483 4.527 0.000 0.000 0.299 155 F C 2.535 178.569 175.800 0.389 0.000 1.087 155 F CA 0.721 58.950 58.000 0.383 0.000 1.340 155 F CB -1.725 37.348 39.000 0.122 0.000 1.031 155 F HN 0.381 nan 8.300 nan 0.000 0.500 156 D N 0.363 120.994 120.400 0.385 0.000 2.097 156 D HA -0.186 4.454 4.640 0.000 0.000 0.197 156 D C 2.162 178.677 176.300 0.359 0.000 0.984 156 D CA 1.510 55.705 54.000 0.325 0.000 0.826 156 D CB -0.688 nan 40.800 nan 0.000 0.973 156 D HN 0.331 nan 8.370 nan 0.000 0.460 157 K N -0.928 119.644 120.400 0.287 0.000 2.097 157 K HA -0.062 4.259 4.320 0.000 0.000 0.206 157 K C 2.352 179.145 176.600 0.320 0.000 1.049 157 K CA 1.137 57.572 56.287 0.247 0.000 0.933 157 K CB -0.214 32.393 32.500 0.177 0.000 0.717 157 K HN 0.378 nan 8.250 nan 0.000 0.442 158 M N -0.420 119.432 119.600 0.421 0.000 2.132 158 M HA -0.167 4.313 4.480 0.000 0.000 0.263 158 M C 2.051 178.617 176.300 0.444 0.000 1.065 158 M CA 1.427 57.018 55.300 0.484 0.000 1.122 158 M CB -0.400 32.473 32.600 0.455 0.000 1.365 158 M HN 0.408 nan 8.290 nan 0.000 0.411 159 W N 1.134 122.600 121.300 0.277 0.000 2.358 159 W HA -0.182 4.479 4.660 0.001 0.000 0.303 159 W C 1.595 178.205 176.519 0.153 0.000 1.208 159 W CA 1.702 59.179 57.345 0.221 0.000 1.274 159 W CB -0.285 29.346 29.460 0.286 0.000 1.138 159 W HN 0.155 nan 8.180 nan 0.000 0.515 160 T N 0.380 114.987 114.554 0.089 0.000 2.788 160 T HA -0.311 4.039 4.350 0.000 0.000 0.268 160 T C 1.317 175.937 174.700 -0.133 0.000 1.044 160 T CA 1.975 64.026 62.100 -0.081 0.000 1.139 160 T CB -0.848 68.063 68.868 0.071 0.000 0.867 160 T HN 0.412 nan 8.240 nan 0.000 0.454 161 Y N 1.404 121.634 120.300 -0.117 0.000 2.220 161 Y HA 0.018 4.568 4.550 0.000 0.000 0.291 161 Y C 2.216 177.931 175.900 -0.309 0.000 1.129 161 Y CA 1.076 59.067 58.100 -0.181 0.000 1.161 161 Y CB -0.432 37.934 38.460 -0.156 0.000 0.997 161 Y HN 0.089 nan 8.280 nan 0.000 0.522 162 M N 0.414 119.594 119.600 -0.701 0.000 2.099 162 M HA -0.166 4.314 4.480 0.000 0.000 0.262 162 M C 2.683 178.575 176.300 -0.680 0.000 1.067 162 M CA 2.155 56.940 55.300 -0.858 0.000 1.124 162 M CB -0.629 31.709 32.600 -0.436 0.000 1.353 162 M HN 0.355 nan 8.290 nan 0.000 0.410 163 R N 0.553 120.592 120.500 -0.768 0.000 2.113 163 R HA -0.141 4.199 4.340 0.000 0.000 0.244 163 R C 1.888 177.962 176.300 -0.377 0.000 1.142 163 R CA 2.536 58.193 56.100 -0.739 0.000 0.953 163 R CB -2.065 27.560 30.300 -1.126 0.000 0.860 163 R HN 0.535 nan 8.270 nan 0.000 0.438 164 S N 0.055 115.521 115.700 -0.391 0.000 2.558 164 S HA 0.444 4.914 4.470 0.000 0.000 0.217 164 S C 1.164 175.591 174.600 -0.289 0.000 0.975 164 S CA 0.052 58.091 58.200 -0.268 0.000 0.912 164 S CB -0.016 63.062 63.200 -0.204 0.000 0.776 164 S HN 0.968 nan 8.310 nan 0.000 0.526 165 A N 1.924 124.465 122.820 -0.465 0.000 2.587 165 A HA 0.290 4.611 4.320 0.000 0.000 0.233 165 A C 0.300 177.734 177.584 -0.250 0.000 1.049 165 A CA 0.395 52.144 52.037 -0.479 0.000 0.754 165 A CB -0.012 nan 19.000 nan 0.000 0.977 165 A HN 0.260 nan 8.150 nan 0.000 0.509 166 E N 1.959 122.055 120.200 -0.173 0.000 2.317 166 E HA 0.550 4.900 4.350 0.000 0.000 0.270 166 E C -2.544 174.016 176.600 -0.067 0.000 0.899 166 E CA -1.093 55.248 56.400 -0.098 0.000 0.814 166 E CB 0.650 30.306 29.700 -0.073 0.000 1.296 166 E HN 0.630 nan 8.360 nan 0.000 0.404 167 P HA 0.178 nan 4.420 nan 0.000 0.270 167 P C -0.726 176.522 177.300 -0.087 0.000 1.223 167 P CA -0.519 62.545 63.100 -0.059 0.000 0.785 167 P CB 0.723 32.393 31.700 -0.050 0.000 0.923 168 S N 0.162 115.827 115.700 -0.059 0.000 2.546 168 S HA 0.034 4.505 4.470 0.000 0.000 0.290 168 S C 1.005 175.539 174.600 -0.111 0.000 1.290 168 S CA -0.383 57.787 58.200 -0.050 0.000 1.069 168 S CB -0.093 63.150 63.200 0.071 0.000 0.846 168 S HN 0.317 nan 8.310 nan 0.000 0.495 169 V N 3.477 123.223 119.914 -0.280 0.000 3.647 169 V HA 0.422 4.542 4.120 0.000 0.000 0.279 169 V C 0.135 176.123 176.094 -0.176 0.000 1.314 169 V CA -0.211 61.963 62.300 -0.210 0.000 1.125 169 V CB -1.231 30.428 31.823 -0.275 0.000 0.907 169 V HN 0.619 nan 8.190 nan 0.000 0.434 170 F N 1.627 121.645 119.950 0.113 0.000 2.371 170 F HA 0.701 5.229 4.527 0.001 0.000 0.329 170 F C 0.297 176.174 175.800 0.128 0.000 1.107 170 F CA -0.808 57.290 58.000 0.164 0.000 1.137 170 F CB 1.600 40.676 39.000 0.127 0.000 1.214 170 F HN 0.026 nan 8.300 nan 0.000 0.536 171 V N -0.818 119.321 119.914 0.375 0.000 2.914 171 V HA 0.806 4.926 4.120 0.000 0.000 0.314 171 V C 0.463 176.679 176.094 0.204 0.000 1.084 171 V CA -0.763 61.663 62.300 0.209 0.000 0.963 171 V CB 1.119 33.010 31.823 0.114 0.000 1.025 171 V HN 0.825 nan 8.190 nan 0.000 0.432 172 R N 1.335 121.913 120.500 0.130 0.000 2.090 172 R HA 0.322 4.662 4.340 0.000 0.000 0.228 172 R C 1.173 177.555 176.300 0.136 0.000 1.110 172 R CA 1.747 57.918 56.100 0.118 0.000 0.973 172 R CB -1.081 29.263 30.300 0.074 0.000 0.869 172 R HN 1.390 nan 8.270 nan 0.000 0.440 173 T N -5.848 108.782 114.554 0.127 0.000 2.883 173 T HA 0.361 4.711 4.350 0.000 0.000 0.296 173 T C 0.874 175.669 174.700 0.158 0.000 1.117 173 T CA 0.166 62.354 62.100 0.147 0.000 1.006 173 T CB 1.728 70.652 68.868 0.093 0.000 1.191 173 T HN 0.026 nan 8.240 nan 0.000 0.508 174 T N 1.290 115.974 114.554 0.216 0.000 2.684 174 T HA -0.056 4.294 4.350 0.000 0.000 0.267 174 T C 2.422 177.178 174.700 0.095 0.000 1.036 174 T CA 1.754 64.000 62.100 0.244 0.000 1.148 174 T CB -0.896 68.147 68.868 0.292 0.000 0.863 174 T HN 0.867 nan 8.240 nan 0.000 0.436 175 A N 1.401 124.272 122.820 0.086 0.000 1.917 175 A HA -0.228 4.092 4.320 0.000 0.000 0.219 175 A C 2.213 179.786 177.584 -0.017 0.000 1.182 175 A CA 2.166 54.230 52.037 0.045 0.000 0.633 175 A CB -0.687 18.342 19.000 0.049 0.000 0.819 175 A HN 0.662 nan 8.150 nan 0.000 0.448 176 E N -0.706 119.473 120.200 -0.034 0.000 2.106 176 E HA -0.086 4.265 4.350 0.000 0.000 0.192 176 E C 2.058 178.539 176.600 -0.199 0.000 0.984 176 E CA 0.981 57.333 56.400 -0.080 0.000 0.806 176 E CB -0.418 29.258 29.700 -0.040 0.000 0.750 176 E HN 0.513 nan 8.360 nan 0.000 0.458 177 G N 0.545 109.121 108.800 -0.372 0.000 2.404 177 G HA2 -0.211 3.750 3.960 0.000 0.000 0.215 177 G HA3 -0.211 3.750 3.960 0.000 0.000 0.215 177 G C 1.644 176.232 174.900 -0.521 0.000 1.174 177 G CA 0.934 45.503 45.100 -0.884 0.000 0.780 177 G HN 0.223 nan 8.290 nan 0.000 0.537 178 V N 1.687 121.433 119.914 -0.280 0.000 2.343 178 V HA -0.140 3.980 4.120 0.000 0.000 0.247 178 V C 3.325 179.412 176.094 -0.011 0.000 1.051 178 V CA 2.028 64.309 62.300 -0.033 0.000 1.036 178 V CB -0.992 30.863 31.823 0.052 0.000 0.654 178 V HN 0.463 nan 8.190 nan 0.000 0.451 179 A N -0.044 122.750 122.820 -0.042 0.000 1.933 179 A HA -0.247 4.073 4.320 0.000 0.000 0.218 179 A C 2.422 179.981 177.584 -0.041 0.000 1.175 179 A CA 2.037 54.056 52.037 -0.029 0.000 0.628 179 A CB -0.557 18.422 19.000 -0.035 0.000 0.814 179 A HN 0.490 nan 8.150 nan 0.000 0.444 180 R N -0.518 119.924 120.500 -0.097 0.000 2.081 180 R HA -0.083 4.258 4.340 0.000 0.000 0.235 180 R C 1.960 178.267 176.300 0.011 0.000 1.131 180 R CA 1.647 57.655 56.100 -0.153 0.000 0.960 180 R CB -0.411 29.636 30.300 -0.422 0.000 0.856 180 R HN 0.288 nan 8.270 nan 0.000 0.436 181 V N 1.079 121.100 119.914 0.178 0.000 2.287 181 V HA -0.272 3.849 4.120 0.000 0.000 0.248 181 V C 2.399 178.575 176.094 0.138 0.000 1.053 181 V CA 2.047 64.513 62.300 0.277 0.000 1.027 181 V CB -0.482 31.486 31.823 0.242 0.000 0.646 181 V HN 0.396 nan 8.190 nan 0.000 0.447 182 R N 0.520 121.070 120.500 0.083 0.000 2.096 182 R HA -0.157 4.184 4.340 0.000 0.000 0.235 182 R C 2.198 178.522 176.300 0.040 0.000 1.127 182 R CA 1.635 57.767 56.100 0.054 0.000 0.968 182 R CB -0.251 30.071 30.300 0.038 0.000 0.861 182 R HN 0.654 nan 8.270 nan 0.000 0.440 183 K N -0.742 119.674 120.400 0.026 0.000 2.367 183 K HA 0.179 4.499 4.320 0.000 0.000 0.194 183 K C 0.987 177.600 176.600 0.021 0.000 1.027 183 K CA 0.508 56.803 56.287 0.014 0.000 1.075 183 K CB 0.603 33.099 32.500 -0.006 0.000 0.845 183 K HN -0.159 nan 8.250 nan 0.000 0.529 184 S N 1.416 117.143 115.700 0.045 0.000 2.650 184 S HA 0.077 4.547 4.470 0.000 0.000 0.219 184 S C -0.361 174.279 174.600 0.066 0.000 0.960 184 S CA 0.022 58.259 58.200 0.062 0.000 0.925 184 S CB -0.233 63.041 63.200 0.123 0.000 0.775 184 S HN 0.330 nan 8.310 nan 0.000 0.525 185 K N 0.399 120.831 120.400 0.053 0.000 3.035 185 K HA -0.203 4.117 4.320 0.000 0.000 0.262 185 K C 0.822 177.454 176.600 0.053 0.000 1.024 185 K CA 0.703 57.017 56.287 0.045 0.000 0.748 185 K CB -2.183 30.337 32.500 0.034 0.000 1.247 185 K HN 0.538 nan 8.250 nan 0.000 0.482 186 G N -0.972 107.870 108.800 0.069 0.000 2.162 186 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 186 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 186 G C 0.638 175.585 174.900 0.080 0.000 0.976 186 G CA 0.494 45.636 45.100 0.069 0.000 0.655 186 G HN 0.216 nan 8.290 nan 0.000 0.533 187 K N -0.832 119.630 120.400 0.103 0.000 2.417 187 K HA 0.277 4.597 4.320 0.000 0.000 0.196 187 K C -0.142 176.575 176.600 0.196 0.000 1.023 187 K CA -0.117 56.240 56.287 0.116 0.000 1.122 187 K CB 0.215 32.771 32.500 0.093 0.000 0.850 187 K HN 0.602 nan 8.250 nan 0.000 0.521 188 Y N 0.020 120.360 120.300 0.066 0.000 2.396 188 Y HA 0.475 5.025 4.550 0.001 0.000 0.332 188 Y C -1.421 174.551 175.900 0.121 0.000 1.034 188 Y CA -1.282 56.874 58.100 0.094 0.000 1.057 188 Y CB 1.419 39.920 38.460 0.069 0.000 1.220 188 Y HN -0.035 nan 8.280 nan 0.000 0.440 189 A N 5.034 127.603 122.820 -0.418 0.000 2.340 189 A HA 0.653 4.973 4.320 0.000 0.000 0.331 189 A C -2.353 174.965 177.584 -0.444 0.000 1.140 189 A CA -0.544 51.334 52.037 -0.265 0.000 0.801 189 A CB 0.796 19.711 19.000 -0.142 0.000 1.234 189 A HN 0.697 nan 8.150 nan 0.000 0.469 190 Y N 1.648 121.793 120.300 -0.257 0.000 2.364 190 Y HA 0.596 5.146 4.550 0.001 0.000 0.340 190 Y C -0.969 174.922 175.900 -0.015 0.000 0.975 190 Y CA -1.209 56.823 58.100 -0.113 0.000 1.089 190 Y CB 1.424 39.947 38.460 0.105 0.000 1.192 190 Y HN 0.554 nan 8.280 nan 0.000 0.454 191 L N 8.066 129.005 121.223 -0.472 0.000 2.257 191 L HA 0.593 4.933 4.340 0.000 0.000 0.290 191 L C -0.569 175.957 176.870 -0.573 0.000 1.044 191 L CA -0.426 54.205 54.840 -0.348 0.000 0.810 191 L CB 0.582 42.568 42.059 -0.123 0.000 1.193 191 L HN 0.663 nan 8.230 nan 0.000 0.425 192 L N -0.073 120.941 121.223 -0.348 0.000 2.630 192 L HA 0.627 4.967 4.340 0.000 0.000 0.258 192 L C -0.973 175.843 176.870 -0.090 0.000 1.072 192 L CA -1.102 53.601 54.840 -0.230 0.000 0.885 192 L CB 1.935 43.908 42.059 -0.144 0.000 1.502 192 L HN 0.353 nan 8.230 nan 0.000 0.406 193 E N 0.706 120.891 120.200 -0.025 0.000 2.360 193 E HA 0.095 4.445 4.350 0.000 0.000 0.269 193 E C 0.940 177.572 176.600 0.053 0.000 1.022 193 E CA 0.423 56.815 56.400 -0.013 0.000 0.887 193 E CB 1.410 31.130 29.700 0.034 0.000 0.990 193 E HN 0.751 nan 8.360 nan 0.000 0.426 194 S N 2.072 117.770 115.700 -0.004 0.000 2.380 194 S HA -0.306 4.165 4.470 0.000 0.000 0.229 194 S C 1.950 176.633 174.600 0.137 0.000 1.043 194 S CA 2.078 60.298 58.200 0.034 0.000 1.038 194 S CB -1.010 62.167 63.200 -0.038 0.000 0.872 194 S HN 0.736 nan 8.310 nan 0.000 0.456 195 T N 1.145 115.794 114.554 0.160 0.000 2.652 195 T HA -0.080 4.271 4.350 0.000 0.000 0.267 195 T C 1.921 176.989 174.700 0.614 0.000 1.039 195 T CA 1.717 64.022 62.100 0.343 0.000 1.153 195 T CB -0.721 68.400 68.868 0.423 0.000 0.863 195 T HN 0.474 nan 8.240 nan 0.000 0.428 196 M N 1.213 121.101 119.600 0.480 0.000 2.254 196 M HA 0.072 4.552 4.480 0.000 0.000 0.265 196 M C 2.502 179.025 176.300 0.371 0.000 1.066 196 M CA 1.035 56.595 55.300 0.434 0.000 1.123 196 M CB -0.559 32.261 32.600 0.367 0.000 1.388 196 M HN 0.209 nan 8.290 nan 0.000 0.425 197 N N 1.432 120.308 118.700 0.294 0.000 2.106 197 N HA -0.195 4.545 4.740 0.000 0.000 0.188 197 N C 1.560 177.212 175.510 0.238 0.000 1.029 197 N CA 1.832 55.020 53.050 0.229 0.000 0.848 197 N CB -0.125 38.454 38.487 0.154 0.000 1.007 197 N HN 0.559 nan 8.380 nan 0.000 0.423 198 E N -1.409 118.968 120.200 0.294 0.000 2.274 198 E HA -0.211 4.139 4.350 0.000 0.000 0.194 198 E C 1.795 178.609 176.600 0.358 0.000 0.996 198 E CA 0.653 57.248 56.400 0.325 0.000 0.840 198 E CB -0.601 29.314 29.700 0.359 0.000 0.772 198 E HN 0.554 nan 8.360 nan 0.000 0.491 199 Y N 2.000 122.450 120.300 0.250 0.000 2.153 199 Y HA -0.091 4.459 4.550 0.001 0.000 0.289 199 Y C 2.128 178.004 175.900 -0.040 0.000 1.127 199 Y CA 1.246 59.304 58.100 -0.070 0.000 1.131 199 Y CB -0.058 38.172 38.460 -0.384 0.000 0.995 199 Y HN -0.073 nan 8.280 nan 0.000 0.505 200 I N 0.992 121.541 120.570 -0.035 0.000 2.361 200 I HA -0.252 3.918 4.170 0.000 0.000 0.251 200 I C 2.357 178.427 176.117 -0.079 0.000 1.133 200 I CA 1.721 62.967 61.300 -0.091 0.000 1.413 200 I CB -1.287 36.776 38.000 0.105 0.000 1.073 200 I HN 0.449 nan 8.210 nan 0.000 0.424 201 E N 0.790 120.996 120.200 0.010 0.000 2.153 201 E HA -0.222 4.129 4.350 0.000 0.000 0.194 201 E C 1.184 177.786 176.600 0.003 0.000 0.988 201 E CA 0.958 57.381 56.400 0.038 0.000 0.811 201 E CB 0.244 30.003 29.700 0.099 0.000 0.746 201 E HN 0.396 nan 8.360 nan 0.000 0.466 202 Q N 0.507 120.274 119.800 -0.055 0.000 2.211 202 Q HA 0.197 4.537 4.340 0.000 0.000 0.231 202 Q C -0.403 175.490 176.000 -0.177 0.000 0.865 202 Q CA 0.142 55.907 55.803 -0.063 0.000 0.997 202 Q CB 0.709 29.454 28.738 0.011 0.000 1.101 202 Q HN 0.114 nan 8.270 nan 0.000 0.468 203 R N 0.373 120.750 120.500 -0.204 0.000 2.686 203 R HA 0.402 4.742 4.340 0.000 0.000 0.286 203 R C -0.261 175.982 176.300 -0.095 0.000 0.969 203 R CA -0.764 55.214 56.100 -0.203 0.000 0.898 203 R CB 2.045 32.140 30.300 -0.342 0.000 1.183 203 R HN -0.015 nan 8.270 nan 0.000 0.456 204 K N 2.593 122.957 120.400 -0.061 0.000 2.469 204 K HA 0.037 4.357 4.320 0.000 0.000 0.274 204 K C -1.368 175.221 176.600 -0.019 0.000 0.983 204 K CA -0.807 55.464 56.287 -0.027 0.000 0.974 204 K CB 0.463 32.954 32.500 -0.015 0.000 0.913 204 K HN 0.324 nan 8.250 nan 0.000 0.493 205 P HA 0.046 nan 4.420 nan 0.000 0.258 205 P C -0.665 176.636 177.300 0.002 0.000 1.403 205 P CA 0.021 63.121 63.100 0.001 0.000 0.826 205 P CB -0.506 31.199 31.700 0.008 0.000 1.414 206 c N 0.978 119.575 118.600 -0.004 0.000 4.114 206 c HA -0.131 4.440 4.570 0.000 0.000 0.300 206 c C 1.140 175.238 174.090 0.014 0.000 1.423 206 c CA 1.012 57.342 56.329 0.002 0.000 2.034 206 c CB -3.123 39.390 42.510 0.004 0.000 1.299 206 c HN 0.529 nan 8.230 nan 0.000 0.727 207 D N -0.310 120.101 120.400 0.018 0.000 2.402 207 D HA 0.181 4.821 4.640 0.000 0.000 0.216 207 D C 0.544 176.866 176.300 0.037 0.000 1.128 207 D CA 0.781 54.797 54.000 0.026 0.000 0.833 207 D CB 0.079 40.895 40.800 0.026 0.000 0.971 207 D HN 0.715 nan 8.370 nan 0.000 0.503 208 T N -3.167 111.411 114.554 0.040 0.000 2.907 208 T HA 0.699 5.050 4.350 0.000 0.000 0.290 208 T C -0.440 174.292 174.700 0.053 0.000 1.066 208 T CA -0.970 61.163 62.100 0.054 0.000 1.012 208 T CB 2.579 71.491 68.868 0.073 0.000 1.184 208 T HN 0.091 nan 8.240 nan 0.000 0.522 209 M N 1.232 120.868 119.600 0.060 0.000 2.414 209 M HA 0.426 4.907 4.480 0.000 0.000 0.287 209 M C -1.782 174.553 176.300 0.058 0.000 1.181 209 M CA -0.709 54.625 55.300 0.056 0.000 0.933 209 M CB 2.343 34.968 32.600 0.042 0.000 1.732 209 M HN 0.921 nan 8.290 nan 0.000 0.486 210 K N 3.663 124.100 120.400 0.062 0.000 2.276 210 K HA 0.564 4.884 4.320 0.000 0.000 0.283 210 K C -1.197 175.422 176.600 0.032 0.000 1.044 210 K CA -0.487 55.832 56.287 0.053 0.000 0.944 210 K CB 0.793 33.332 32.500 0.065 0.000 1.012 210 K HN 0.530 nan 8.250 nan 0.000 0.472 211 V N 1.010 120.934 119.914 0.017 0.000 2.604 211 V HA 0.853 4.973 4.120 0.000 0.000 0.305 211 V C 0.199 176.292 176.094 -0.000 0.000 1.043 211 V CA 0.129 62.433 62.300 0.007 0.000 0.888 211 V CB 0.618 32.441 31.823 -0.000 0.000 0.995 211 V HN 1.113 nan 8.190 nan 0.000 0.429 212 G N 2.722 111.522 108.800 0.001 0.000 2.782 212 G HA2 0.312 4.272 3.960 0.000 0.000 0.228 212 G HA3 0.312 4.272 3.960 0.000 0.000 0.228 212 G C 0.221 175.119 174.900 -0.003 0.000 1.372 212 G CA -0.004 45.096 45.100 0.000 0.000 0.862 212 G HN 2.040 nan 8.290 nan 0.000 0.547 213 G N -0.706 108.092 108.800 -0.002 0.000 2.537 213 G HA2 0.550 4.511 3.960 0.000 0.000 0.297 213 G HA3 0.550 4.511 3.960 0.000 0.000 0.297 213 G C 0.058 174.942 174.900 -0.027 0.000 1.310 213 G CA -0.157 44.935 45.100 -0.013 0.000 1.027 213 G HN 0.850 nan 8.290 nan 0.000 0.505 214 N N -0.787 117.884 118.700 -0.049 0.000 2.508 214 N HA 0.128 4.869 4.740 0.000 0.000 0.264 214 N C 0.956 176.411 175.510 -0.091 0.000 1.216 214 N CA -0.622 52.372 53.050 -0.093 0.000 0.943 214 N CB 1.515 39.931 38.487 -0.118 0.000 1.113 214 N HN 0.105 nan 8.380 nan 0.000 0.447 215 L N 0.632 121.746 121.223 -0.181 0.000 2.418 215 L HA 0.097 4.437 4.340 0.000 0.000 0.218 215 L C 0.249 177.000 176.870 -0.199 0.000 1.125 215 L CA 1.102 55.825 54.840 -0.194 0.000 0.835 215 L CB -0.858 40.895 42.059 -0.511 0.000 0.953 215 L HN 0.695 nan 8.230 nan 0.000 0.454 216 D N -4.325 115.916 120.400 -0.265 0.000 2.713 216 D HA 0.278 4.918 4.640 0.000 0.000 0.306 216 D C -0.899 175.288 176.300 -0.189 0.000 1.299 216 D CA -0.627 53.254 54.000 -0.198 0.000 0.823 216 D CB 0.786 41.414 40.800 -0.286 0.000 1.353 216 D HN -0.277 nan 8.370 nan 0.000 0.447 217 S N -0.673 114.936 115.700 -0.151 0.000 2.707 217 S HA 0.623 5.093 4.470 0.000 0.000 0.312 217 S C -0.580 173.913 174.600 -0.178 0.000 1.116 217 S CA -0.904 57.199 58.200 -0.160 0.000 1.078 217 S CB 0.824 63.953 63.200 -0.118 0.000 0.997 217 S HN 0.516 nan 8.310 nan 0.000 0.477 218 K N 1.192 121.450 120.400 -0.236 0.000 2.047 218 K HA 0.954 5.274 4.320 0.000 0.000 0.244 218 K C -0.102 176.302 176.600 -0.328 0.000 1.048 218 K CA -1.362 54.773 56.287 -0.254 0.000 0.871 218 K CB 0.828 33.174 32.500 -0.256 0.000 1.445 218 K HN 0.527 nan 8.250 nan 0.000 0.514 219 G N -0.428 108.154 108.800 -0.364 0.000 2.698 219 G HA2 0.502 4.462 3.960 0.000 0.000 0.293 219 G HA3 0.502 4.462 3.960 0.000 0.000 0.293 219 G C -1.966 172.682 174.900 -0.421 0.000 1.437 219 G CA -0.601 44.232 45.100 -0.445 0.000 0.852 219 G HN 0.276 nan 8.290 nan 0.000 0.499 220 Y N -0.220 119.778 120.300 -0.502 0.000 2.334 220 Y HA 0.715 5.265 4.550 0.000 0.000 0.328 220 Y C 0.916 176.497 175.900 -0.531 0.000 1.130 220 Y CA -0.811 56.949 58.100 -0.566 0.000 1.163 220 Y CB 2.110 40.051 38.460 -0.865 0.000 1.207 220 Y HN 0.734 nan 8.280 nan 0.000 0.471 221 G N 1.983 110.842 108.800 0.099 0.000 2.574 221 G HA2 0.629 4.589 3.960 0.000 0.000 0.299 221 G HA3 0.629 4.589 3.960 0.000 0.000 0.299 221 G C -1.348 173.935 174.900 0.639 0.000 1.298 221 G CA -0.971 44.358 45.100 0.381 0.000 0.952 221 G HN 0.557 nan 8.290 nan 0.000 0.477 222 I N 1.366 122.248 120.570 0.520 0.000 2.416 222 I HA 0.411 4.581 4.170 0.000 0.000 0.288 222 I C 0.784 176.995 176.117 0.156 0.000 1.051 222 I CA -0.219 61.249 61.300 0.280 0.000 1.375 222 I CB 1.415 39.498 38.000 0.139 0.000 1.407 222 I HN 0.498 nan 8.210 nan 0.000 0.516 223 A N 5.139 127.952 122.820 -0.012 0.000 2.324 223 A HA 0.845 5.165 4.320 0.000 0.000 0.330 223 A C -0.108 177.335 177.584 -0.236 0.000 1.165 223 A CA -0.384 51.474 52.037 -0.298 0.000 0.813 223 A CB 1.076 19.726 19.000 -0.585 0.000 1.197 223 A HN 0.727 nan 8.150 nan 0.000 0.484 224 T N 0.013 114.407 114.554 -0.268 0.000 2.896 224 T HA 0.768 5.118 4.350 0.000 0.000 0.297 224 T C -3.209 171.352 174.700 -0.232 0.000 1.108 224 T CA -1.930 60.047 62.100 -0.204 0.000 1.004 224 T CB 1.787 70.572 68.868 -0.139 0.000 1.159 224 T HN 0.428 nan 8.240 nan 0.000 0.499 225 P HA 0.228 nan 4.420 nan 0.000 0.269 225 P C -0.457 176.744 177.300 -0.164 0.000 1.209 225 P CA -0.461 62.519 63.100 -0.199 0.000 0.776 225 P CB 0.527 32.128 31.700 -0.165 0.000 0.876 226 K N 1.581 121.883 120.400 -0.165 0.000 2.511 226 K HA 0.230 4.550 4.320 0.000 0.000 0.280 226 K C 1.434 177.980 176.600 -0.089 0.000 1.008 226 K CA 1.733 57.947 56.287 -0.121 0.000 1.050 226 K CB -1.069 31.363 32.500 -0.113 0.000 0.889 226 K HN 0.798 nan 8.250 nan 0.000 0.484 227 G N 2.037 110.796 108.800 -0.069 0.000 2.148 227 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 227 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 227 G C 0.139 175.007 174.900 -0.053 0.000 0.981 227 G CA 0.466 45.535 45.100 -0.052 0.000 0.670 227 G HN 0.717 nan 8.290 nan 0.000 0.528 228 S N 0.110 115.770 115.700 -0.067 0.000 2.549 228 S HA 0.487 4.957 4.470 0.000 0.000 0.283 228 S C 1.966 176.537 174.600 -0.049 0.000 1.320 228 S CA 0.812 58.971 58.200 -0.069 0.000 1.058 228 S CB 0.811 63.956 63.200 -0.091 0.000 0.882 228 S HN 1.384 nan 8.310 nan 0.000 0.498 229 S N 4.991 120.665 115.700 -0.045 0.000 2.447 229 S HA -0.038 4.433 4.470 0.000 0.000 0.233 229 S C 1.656 176.247 174.600 -0.016 0.000 1.006 229 S CA 0.664 58.848 58.200 -0.026 0.000 0.957 229 S CB -0.493 62.694 63.200 -0.023 0.000 0.773 229 S HN 0.730 nan 8.310 nan 0.000 0.507 230 L N 1.322 122.523 121.223 -0.037 0.000 2.240 230 L HA 0.147 4.488 4.340 0.000 0.000 0.211 230 L C 2.912 179.786 176.870 0.006 0.000 1.106 230 L CA 0.645 55.474 54.840 -0.018 0.000 0.793 230 L CB -1.200 40.805 42.059 -0.090 0.000 0.927 230 L HN 0.483 nan 8.230 nan 0.000 0.446 231 G N 0.883 109.673 108.800 -0.017 0.000 2.599 231 G HA2 -0.443 3.517 3.960 0.000 0.000 0.219 231 G HA3 -0.443 3.517 3.960 0.000 0.000 0.219 231 G C 1.294 176.205 174.900 0.018 0.000 1.193 231 G CA 1.588 46.684 45.100 -0.008 0.000 0.778 231 G HN 0.422 nan 8.290 nan 0.000 0.589 232 N N 1.077 119.788 118.700 0.018 0.000 2.036 232 N HA -0.048 4.693 4.740 0.000 0.000 0.195 232 N C 2.429 177.962 175.510 0.039 0.000 1.037 232 N CA 2.347 55.413 53.050 0.026 0.000 0.855 232 N CB -0.522 37.978 38.487 0.021 0.000 1.033 232 N HN 0.309 nan 8.380 nan 0.000 0.423 233 A N 0.190 123.040 122.820 0.050 0.000 1.908 233 A HA -0.120 4.201 4.320 0.000 0.000 0.218 233 A C 2.494 180.120 177.584 0.070 0.000 1.181 233 A CA 2.211 54.288 52.037 0.066 0.000 0.627 233 A CB -1.281 17.774 19.000 0.091 0.000 0.818 233 A HN 0.416 nan 8.150 nan 0.000 0.445 234 V N -0.898 119.064 119.914 0.080 0.000 2.427 234 V HA -0.218 3.902 4.120 0.000 0.000 0.248 234 V C 2.014 178.141 176.094 0.054 0.000 1.051 234 V CA 2.646 64.991 62.300 0.074 0.000 1.048 234 V CB -1.359 30.516 31.823 0.086 0.000 0.666 234 V HN 0.580 nan 8.190 nan 0.000 0.456 235 N N 0.940 119.673 118.700 0.055 0.000 2.120 235 N HA -0.107 4.633 4.740 0.000 0.000 0.188 235 N C 1.675 177.210 175.510 0.042 0.000 1.024 235 N CA 2.244 55.329 53.050 0.058 0.000 0.852 235 N CB -0.510 38.009 38.487 0.053 0.000 1.003 235 N HN 0.589 nan 8.380 nan 0.000 0.424 236 L N -0.398 120.845 121.223 0.033 0.000 2.141 236 L HA 0.003 4.343 4.340 0.000 0.000 0.209 236 L C 2.447 179.317 176.870 0.000 0.000 1.094 236 L CA 0.999 55.852 54.840 0.022 0.000 0.763 236 L CB -0.558 41.518 42.059 0.029 0.000 0.908 236 L HN 0.245 nan 8.230 nan 0.000 0.437 237 A N -0.183 122.632 122.820 -0.009 0.000 1.898 237 A HA -0.126 4.195 4.320 0.000 0.000 0.216 237 A C 2.364 179.885 177.584 -0.105 0.000 1.181 237 A CA 1.558 53.545 52.037 -0.084 0.000 0.620 237 A CB -0.759 18.203 19.000 -0.063 0.000 0.819 237 A HN 0.155 nan 8.150 nan 0.000 0.442 238 V N 0.298 120.196 119.914 -0.026 0.000 2.287 238 V HA -0.292 3.828 4.120 0.000 0.000 0.248 238 V C 2.595 178.698 176.094 0.016 0.000 1.053 238 V CA 2.116 64.428 62.300 0.020 0.000 1.027 238 V CB -0.827 31.058 31.823 0.103 0.000 0.646 238 V HN 0.583 nan 8.190 nan 0.000 0.447 239 L N -0.390 120.841 121.223 0.015 0.000 2.042 239 L HA -0.249 4.091 4.340 0.000 0.000 0.210 239 L C 2.576 179.440 176.870 -0.010 0.000 1.076 239 L CA 2.048 56.895 54.840 0.013 0.000 0.749 239 L CB -0.633 41.435 42.059 0.016 0.000 0.893 239 L HN 0.312 nan 8.230 nan 0.000 0.432 240 K N 0.545 120.919 120.400 -0.043 0.000 2.026 240 K HA -0.163 4.157 4.320 0.000 0.000 0.208 240 K C 2.136 178.686 176.600 -0.084 0.000 1.048 240 K CA 1.258 57.507 56.287 -0.064 0.000 0.929 240 K CB -0.079 32.358 32.500 -0.106 0.000 0.713 240 K HN 0.197 nan 8.250 nan 0.000 0.439 241 L N 0.797 121.940 121.223 -0.133 0.000 2.083 241 L HA -0.195 4.146 4.340 0.000 0.000 0.209 241 L C 2.330 179.192 176.870 -0.013 0.000 1.083 241 L CA 1.217 55.996 54.840 -0.102 0.000 0.752 241 L CB -0.616 41.367 42.059 -0.127 0.000 0.899 241 L HN 0.331 nan 8.230 nan 0.000 0.433 242 N N 0.407 119.115 118.700 0.014 0.000 2.142 242 N HA -0.192 4.549 4.740 0.000 0.000 0.186 242 N C 1.753 177.280 175.510 0.028 0.000 1.023 242 N CA 1.430 54.507 53.050 0.043 0.000 0.852 242 N CB 0.075 38.594 38.487 0.054 0.000 0.998 242 N HN 0.287 nan 8.380 nan 0.000 0.424 243 E N -0.212 119.997 120.200 0.015 0.000 2.106 243 E HA -0.142 4.208 4.350 0.000 0.000 0.192 243 E C 1.837 178.447 176.600 0.017 0.000 0.984 243 E CA 0.776 57.184 56.400 0.015 0.000 0.806 243 E CB -0.080 29.626 29.700 0.011 0.000 0.750 243 E HN 0.526 nan 8.360 nan 0.000 0.458 244 Q N -0.766 119.042 119.800 0.014 0.000 2.364 244 Q HA -0.060 4.280 4.340 0.000 0.000 0.207 244 Q C 1.188 177.204 176.000 0.028 0.000 0.970 244 Q CA 0.748 56.564 55.803 0.022 0.000 0.888 244 Q CB 0.310 29.062 28.738 0.023 0.000 0.951 244 Q HN 0.459 nan 8.270 nan 0.000 0.469 245 G N 0.423 109.242 108.800 0.031 0.000 2.175 245 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 245 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 245 G C 0.549 175.481 174.900 0.053 0.000 0.982 245 G CA 0.322 45.446 45.100 0.041 0.000 0.641 245 G HN 0.347 nan 8.290 nan 0.000 0.527 246 L N 0.764 122.014 121.223 0.045 0.000 2.046 246 L HA 0.167 4.507 4.340 0.000 0.000 0.208 246 L C 2.795 179.712 176.870 0.079 0.000 1.077 246 L CA 2.528 57.397 54.840 0.048 0.000 0.747 246 L CB -0.316 41.752 42.059 0.016 0.000 0.896 246 L HN 0.394 nan 8.230 nan 0.000 0.432 247 L N -0.640 120.644 121.223 0.102 0.000 2.042 247 L HA -0.230 4.110 4.340 0.000 0.000 0.210 247 L C 2.278 179.295 176.870 0.245 0.000 1.076 247 L CA 1.452 56.413 54.840 0.202 0.000 0.749 247 L CB -1.033 41.167 42.059 0.235 0.000 0.893 247 L HN 0.349 nan 8.230 nan 0.000 0.432 248 D N 0.185 120.679 120.400 0.156 0.000 2.117 248 D HA -0.194 4.446 4.640 0.000 0.000 0.198 248 D C 2.106 178.500 176.300 0.158 0.000 0.982 248 D CA 1.190 55.270 54.000 0.134 0.000 0.828 248 D CB -0.024 40.826 40.800 0.083 0.000 0.967 248 D HN 0.324 nan 8.370 nan 0.000 0.464 249 K N 1.047 121.530 120.400 0.138 0.000 2.026 249 K HA -0.117 4.204 4.320 0.000 0.000 0.208 249 K C 2.314 179.027 176.600 0.188 0.000 1.048 249 K CA 0.822 57.187 56.287 0.130 0.000 0.929 249 K CB -0.212 32.341 32.500 0.090 0.000 0.713 249 K HN 0.089 nan 8.250 nan 0.000 0.439 250 L N 0.895 122.259 121.223 0.236 0.000 2.083 250 L HA -0.162 4.178 4.340 0.000 0.000 0.209 250 L C 2.674 179.934 176.870 0.649 0.000 1.083 250 L CA 1.272 56.335 54.840 0.371 0.000 0.752 250 L CB -0.443 41.705 42.059 0.149 0.000 0.899 250 L HN 0.240 nan 8.230 nan 0.000 0.433 251 K N 0.692 121.438 120.400 0.576 0.000 2.026 251 K HA -0.167 4.153 4.320 0.000 0.000 0.208 251 K C 1.858 178.724 176.600 0.443 0.000 1.048 251 K CA 1.590 58.136 56.287 0.432 0.000 0.929 251 K CB -0.138 32.428 32.500 0.110 0.000 0.713 251 K HN 0.177 nan 8.250 nan 0.000 0.439 252 N N 0.716 119.618 118.700 0.337 0.000 2.244 252 N HA -0.141 4.599 4.740 0.000 0.000 0.183 252 N C 1.499 177.168 175.510 0.264 0.000 1.016 252 N CA 1.036 54.290 53.050 0.340 0.000 0.866 252 N CB -0.142 38.487 38.487 0.237 0.000 0.980 252 N HN 0.359 nan 8.380 nan 0.000 0.430 253 K N 0.049 120.560 120.400 0.186 0.000 2.002 253 K HA -0.144 4.176 4.320 0.000 0.000 0.209 253 K C 1.522 178.016 176.600 -0.178 0.000 1.048 253 K CA 1.348 57.602 56.287 -0.054 0.000 0.930 253 K CB -0.160 32.240 32.500 -0.167 0.000 0.714 253 K HN 0.148 nan 8.250 nan 0.000 0.438 254 W N -0.862 120.588 121.300 0.250 0.000 2.737 254 W HA 0.056 4.716 4.660 0.000 0.000 0.262 254 W C 1.971 178.504 176.519 0.023 0.000 1.282 254 W CA -0.431 56.987 57.345 0.121 0.000 1.386 254 W CB 0.033 29.532 29.460 0.065 0.000 1.099 254 W HN 0.208 nan 8.180 nan 0.000 0.621 255 W N -2.036 119.294 121.300 0.050 0.000 2.678 255 W HA -0.029 4.631 4.660 0.001 0.000 0.282 255 W C 1.371 177.533 176.519 -0.596 0.000 1.137 255 W CA 0.970 58.133 57.345 -0.305 0.000 1.515 255 W CB -0.692 28.372 29.460 -0.659 0.000 1.101 255 W HN -0.102 nan 8.180 nan 0.000 0.564 256 Y N -0.033 120.470 120.300 0.339 0.000 2.558 256 Y HA 0.031 4.581 4.550 0.000 0.000 0.273 256 Y C 1.871 177.829 175.900 0.097 0.000 1.100 256 Y CA 0.268 58.478 58.100 0.184 0.000 1.276 256 Y CB -0.847 37.708 38.460 0.158 0.000 1.196 256 Y HN -0.228 nan 8.280 nan 0.000 0.527 257 D N 0.593 121.092 120.400 0.166 0.000 2.264 257 D HA -0.091 4.550 4.640 0.000 0.000 0.208 257 D C 1.183 177.495 176.300 0.020 0.000 0.966 257 D CA 1.182 55.222 54.000 0.068 0.000 0.864 257 D CB -0.058 40.746 40.800 0.006 0.000 0.933 257 D HN 0.331 nan 8.370 nan 0.000 0.499 258 K N 0.186 120.593 120.400 0.012 0.000 2.358 258 K HA 0.195 4.515 4.320 0.000 0.000 0.197 258 K C 0.964 177.563 176.600 -0.002 0.000 1.025 258 K CA -0.228 56.055 56.287 -0.007 0.000 1.104 258 K CB 1.080 33.574 32.500 -0.009 0.000 0.855 258 K HN -0.052 nan 8.250 nan 0.000 0.531 259 G N 2.498 111.314 108.800 0.026 0.000 2.340 259 G HA2 -0.095 3.866 3.960 0.000 0.000 0.245 259 G HA3 -0.095 3.866 3.960 0.000 0.000 0.245 259 G C 0.163 175.069 174.900 0.012 0.000 1.294 259 G CA -0.138 44.972 45.100 0.018 0.000 0.896 259 G HN 0.399 nan 8.290 nan 0.000 0.522 260 E N 0.908 121.096 120.200 -0.021 0.000 2.685 260 E HA 0.262 4.612 4.350 0.000 0.000 0.208 260 E C -0.043 176.555 176.600 -0.004 0.000 0.996 260 E CA -0.585 55.808 56.400 -0.011 0.000 1.054 260 E CB -0.038 29.648 29.700 -0.023 0.000 1.075 260 E HN 0.302 nan 8.360 nan 0.000 0.460 261 c N 0.000 118.606 118.600 0.010 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.338 56.329 0.015 0.000 1.963 261 c CB 0.000 42.519 42.510 0.015 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568