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 2d4h_1_B DATA FIRST_RESID 6 DATA SEQUENCE HMTGPMCLIE NTNGRLMANP EALKILSAIT QPMVVVAIVG LYRTGKSYLM DATA SEQUENCE NKLAGKKKGF SLGSXXXXXX KGIWMWCVPH PKKPGHILVL LDTEGLGXXX DATA SEQUENCE XXXXQNDSWI FALAVLLSST FVYNSIGTIN QQAMDQLYYV TELTHRIRSK DATA SEQUENCE SSXXXXXXXX XDSADFVSFF PDFVWTLRDF SLDLEADGQP LTPDEYLTYS DATA SEQUENCE LKLKKGTSQK DETFNLPRLC IRKFFPKKKC FVFDRPVHRR KLAQLEKLQD DATA SEQUENCE EELDPEFVQQ VADFCSYIFS NSKTKTLSGG IQVNGPRLES LVLTYVNAIS DATA SEQUENCE SGDLPC 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.403 175.328 0.125 0.000 0.993 6 H CA 0.000 56.106 56.048 0.096 0.000 1.023 6 H CB 0.000 29.815 29.762 0.089 0.000 1.292 7 M N 2.807 122.611 119.600 0.339 0.000 2.228 7 M HA 0.116 4.591 4.480 -0.008 0.000 0.351 7 M C 1.418 177.865 176.300 0.245 0.000 1.233 7 M CA 0.550 55.978 55.300 0.213 0.000 1.129 7 M CB 1.119 33.803 32.600 0.140 0.000 1.604 7 M HN 0.411 nan 8.290 nan 0.000 0.457 8 T N -0.860 113.727 114.554 0.056 0.000 2.937 8 T HA 0.231 4.576 4.350 -0.008 0.000 0.260 8 T C 0.845 175.483 174.700 -0.104 0.000 1.051 8 T CA 0.592 62.732 62.100 0.068 0.000 1.141 8 T CB -0.022 68.856 68.868 0.018 0.000 0.879 8 T HN 0.831 nan 8.240 nan 0.000 0.459 9 G N 1.404 109.858 108.800 -0.578 0.000 2.727 9 G HA2 0.621 4.576 3.960 -0.008 0.000 0.289 9 G HA3 0.621 4.576 3.960 -0.008 0.000 0.289 9 G C -3.209 170.855 174.900 -1.393 0.000 1.418 9 G CA -1.584 42.784 45.100 -1.220 0.000 0.818 9 G HN 0.019 nan 8.290 nan 0.000 0.486 10 P HA 0.404 nan 4.420 nan 0.000 0.273 10 P C -0.740 176.626 177.300 0.109 0.000 1.250 10 P CA -0.111 62.825 63.100 -0.273 0.000 0.793 10 P CB 1.188 32.960 31.700 0.121 0.000 1.011 11 M N 1.474 121.187 119.600 0.188 0.000 2.267 11 M HA 0.312 4.788 4.480 -0.008 0.000 0.289 11 M C -1.242 174.818 176.300 -0.400 0.000 1.043 11 M CA -0.575 54.672 55.300 -0.089 0.000 0.928 11 M CB 1.207 33.749 32.600 -0.095 0.000 1.613 11 M HN 0.335 nan 8.290 nan 0.000 0.450 12 C N 6.120 124.772 119.300 -1.081 0.000 2.662 12 C HA 0.190 4.645 4.460 -0.008 0.000 0.402 12 C C 1.353 176.015 174.990 -0.546 0.000 1.397 12 C CA -0.287 57.953 59.018 -1.297 0.000 1.575 12 C CB -1.285 25.645 27.740 -1.350 0.000 2.406 12 C HN 1.021 nan 8.230 nan 0.000 0.609 13 L N 6.876 127.888 121.223 -0.350 0.000 2.130 13 L HA 0.488 4.824 4.340 -0.008 0.000 0.200 13 L C 0.611 177.406 176.870 -0.126 0.000 1.075 13 L CA 1.679 56.425 54.840 -0.158 0.000 0.768 13 L CB -0.107 41.924 42.059 -0.045 0.000 0.933 13 L HN 0.671 nan 8.230 nan 0.000 0.451 14 I N 0.469 120.977 120.570 -0.103 0.000 2.411 14 I HA 0.219 4.384 4.170 -0.008 0.000 0.284 14 I C -0.421 175.659 176.117 -0.062 0.000 1.012 14 I CA -0.339 60.929 61.300 -0.054 0.000 1.119 14 I CB 1.561 39.569 38.000 0.014 0.000 1.261 14 I HN 0.061 nan 8.210 nan 0.000 0.448 15 E N 5.325 125.482 120.200 -0.072 0.000 2.259 15 E HA 0.066 4.412 4.350 -0.008 0.000 0.281 15 E C 0.252 176.854 176.600 0.003 0.000 1.037 15 E CA -0.086 56.287 56.400 -0.045 0.000 0.854 15 E CB 0.698 30.362 29.700 -0.060 0.000 1.051 15 E HN 0.451 nan 8.360 nan 0.000 0.409 16 N N 3.626 122.348 118.700 0.037 0.000 2.758 16 N HA 0.006 4.741 4.740 -0.008 0.000 0.293 16 N C -0.782 174.751 175.510 0.039 0.000 1.273 16 N CA -0.150 52.930 53.050 0.050 0.000 1.022 16 N CB 0.314 38.848 38.487 0.079 0.000 1.334 16 N HN 0.263 nan 8.380 nan 0.000 0.519 17 T N 1.727 116.294 114.554 0.022 0.000 3.121 17 T HA 0.007 4.352 4.350 -0.008 0.000 0.256 17 T C 0.013 174.722 174.700 0.015 0.000 0.942 17 T CA 0.172 62.282 62.100 0.016 0.000 1.158 17 T CB -0.926 67.944 68.868 0.004 0.000 0.963 17 T HN 0.454 nan 8.240 nan 0.000 0.660 18 N N 1.927 120.639 118.700 0.021 0.000 2.441 18 N HA -0.222 4.513 4.740 -0.008 0.000 0.292 18 N C 1.125 176.648 175.510 0.022 0.000 1.378 18 N CA 0.359 53.420 53.050 0.019 0.000 0.651 18 N CB -0.630 37.864 38.487 0.013 0.000 0.926 18 N HN 1.030 nan 8.380 nan 0.000 0.517 19 G N 1.737 110.557 108.800 0.033 0.000 2.228 19 G HA2 -0.357 3.599 3.960 -0.008 0.000 0.270 19 G HA3 -0.357 3.599 3.960 -0.008 0.000 0.270 19 G C 0.170 175.088 174.900 0.029 0.000 0.976 19 G CA 1.188 46.310 45.100 0.037 0.000 0.636 19 G HN 0.786 nan 8.290 nan 0.000 0.542 20 R N -0.827 119.685 120.500 0.019 0.000 2.621 20 R HA 0.676 5.012 4.340 -0.008 0.000 0.284 20 R C -0.758 175.543 176.300 0.002 0.000 0.998 20 R CA -0.921 55.180 56.100 0.001 0.000 0.895 20 R CB 0.800 31.095 30.300 -0.009 0.000 1.195 20 R HN 0.060 nan 8.270 nan 0.000 0.450 21 L N 3.925 125.141 121.223 -0.013 0.000 2.331 21 L HA 0.477 4.813 4.340 -0.008 0.000 0.278 21 L C -0.222 176.634 176.870 -0.023 0.000 1.106 21 L CA 0.451 55.286 54.840 -0.009 0.000 0.824 21 L CB 1.355 43.404 42.059 -0.017 0.000 1.142 21 L HN 0.554 nan 8.230 nan 0.000 0.443 22 M N 3.492 123.080 119.600 -0.020 0.000 2.182 22 M HA 0.458 4.933 4.480 -0.008 0.000 0.266 22 M C -1.021 175.255 176.300 -0.040 0.000 0.989 22 M CA -0.505 54.776 55.300 -0.031 0.000 1.003 22 M CB 1.781 34.363 32.600 -0.031 0.000 1.812 22 M HN 0.640 nan 8.290 nan 0.000 0.472 23 A N 3.901 126.696 122.820 -0.041 0.000 2.425 23 A HA 0.425 4.741 4.320 -0.008 0.000 0.249 23 A C -0.066 177.479 177.584 -0.066 0.000 1.084 23 A CA -0.249 51.758 52.037 -0.050 0.000 0.781 23 A CB 0.061 19.038 19.000 -0.038 0.000 1.019 23 A HN 0.806 nan 8.150 nan 0.000 0.490 24 N N 2.276 120.922 118.700 -0.089 0.000 2.408 24 N HA 0.340 5.076 4.740 -0.008 0.000 0.257 24 N C -2.086 173.374 175.510 -0.082 0.000 1.064 24 N CA -1.982 51.008 53.050 -0.100 0.000 0.952 24 N CB 1.168 39.565 38.487 -0.151 0.000 1.093 24 N HN 0.158 nan 8.380 nan 0.000 0.490 25 P HA -0.143 nan 4.420 nan 0.000 0.218 25 P C 0.396 177.661 177.300 -0.059 0.000 1.146 25 P CA 1.335 64.401 63.100 -0.056 0.000 0.813 25 P CB 0.299 31.970 31.700 -0.048 0.000 0.778 26 E N -0.223 119.936 120.200 -0.069 0.000 2.031 26 E HA -0.163 4.182 4.350 -0.008 0.000 0.193 26 E C 2.185 178.743 176.600 -0.070 0.000 0.994 26 E CA 1.435 57.794 56.400 -0.069 0.000 0.800 26 E CB -0.757 28.894 29.700 -0.081 0.000 0.752 26 E HN 0.146 nan 8.360 nan 0.000 0.447 27 A N 1.001 123.769 122.820 -0.087 0.000 1.933 27 A HA -0.149 4.166 4.320 -0.008 0.000 0.218 27 A C 2.207 179.759 177.584 -0.052 0.000 1.175 27 A CA 1.113 53.104 52.037 -0.077 0.000 0.628 27 A CB -0.638 18.300 19.000 -0.102 0.000 0.814 27 A HN 0.134 nan 8.150 nan 0.000 0.444 28 L N -0.994 120.198 121.223 -0.052 0.000 2.141 28 L HA -0.141 4.195 4.340 -0.008 0.000 0.209 28 L C 2.528 179.375 176.870 -0.039 0.000 1.094 28 L CA 1.582 56.397 54.840 -0.041 0.000 0.763 28 L CB -0.359 41.675 42.059 -0.042 0.000 0.908 28 L HN 0.284 nan 8.230 nan 0.000 0.437 29 K N 0.661 121.036 120.400 -0.042 0.000 2.148 29 K HA -0.112 4.203 4.320 -0.008 0.000 0.204 29 K C 1.887 178.464 176.600 -0.039 0.000 1.050 29 K CA 1.332 57.596 56.287 -0.039 0.000 0.942 29 K CB -0.135 32.342 32.500 -0.038 0.000 0.724 29 K HN 0.035 nan 8.250 nan 0.000 0.446 30 I N 0.515 121.060 120.570 -0.041 0.000 2.193 30 I HA -0.182 3.984 4.170 -0.008 0.000 0.240 30 I C 2.012 178.105 176.117 -0.041 0.000 1.084 30 I CA 0.774 62.049 61.300 -0.042 0.000 1.365 30 I CB -0.912 37.064 38.000 -0.040 0.000 1.064 30 I HN 0.143 nan 8.210 nan 0.000 0.410 31 L N 0.634 121.839 121.223 -0.031 0.000 2.081 31 L HA -0.241 4.095 4.340 -0.008 0.000 0.212 31 L C 2.828 179.681 176.870 -0.029 0.000 1.080 31 L CA 1.787 56.614 54.840 -0.022 0.000 0.754 31 L CB -0.839 41.213 42.059 -0.012 0.000 0.893 31 L HN 0.206 nan 8.230 nan 0.000 0.433 32 S N -0.942 114.738 115.700 -0.032 0.000 2.383 32 S HA -0.122 4.343 4.470 -0.008 0.000 0.229 32 S C 1.600 176.178 174.600 -0.036 0.000 1.030 32 S CA 0.943 59.124 58.200 -0.033 0.000 1.002 32 S CB -0.256 62.925 63.200 -0.033 0.000 0.829 32 S HN 0.455 nan 8.310 nan 0.000 0.467 33 A N 0.738 123.532 122.820 -0.043 0.000 2.734 33 A HA 0.534 4.849 4.320 -0.008 0.000 0.279 33 A C -0.045 177.501 177.584 -0.062 0.000 1.386 33 A CA -0.388 51.620 52.037 -0.048 0.000 0.987 33 A CB -0.556 18.415 19.000 -0.049 0.000 1.041 33 A HN 0.518 nan 8.150 nan 0.000 0.569 34 I N 0.293 120.830 120.570 -0.055 0.000 2.476 34 I HA 0.180 4.345 4.170 -0.008 0.000 0.281 34 I C 0.992 177.084 176.117 -0.043 0.000 1.040 34 I CA -0.366 60.898 61.300 -0.059 0.000 1.094 34 I CB 2.080 40.045 38.000 -0.059 0.000 1.219 34 I HN 0.248 nan 8.210 nan 0.000 0.450 35 T N 0.352 114.882 114.554 -0.040 0.000 3.122 35 T HA 0.249 4.594 4.350 -0.008 0.000 0.250 35 T C 0.501 175.172 174.700 -0.049 0.000 1.067 35 T CA -0.170 61.907 62.100 -0.038 0.000 0.966 35 T CB -0.134 68.715 68.868 -0.030 0.000 1.002 35 T HN 0.494 nan 8.240 nan 0.000 0.542 36 Q N 2.072 121.839 119.800 -0.055 0.000 2.222 36 Q HA 0.478 4.814 4.340 -0.008 0.000 0.252 36 Q C -2.788 173.130 176.000 -0.137 0.000 0.926 36 Q CA -2.374 53.373 55.803 -0.093 0.000 0.899 36 Q CB 0.867 29.568 28.738 -0.060 0.000 1.250 36 Q HN 0.125 nan 8.270 nan 0.000 0.441 37 P HA -0.060 nan 4.420 nan 0.000 0.265 37 P C -1.045 176.146 177.300 -0.182 0.000 1.187 37 P CA 0.670 63.590 63.100 -0.301 0.000 0.766 37 P CB 0.493 31.810 31.700 -0.638 0.000 0.820 38 M N 1.849 121.444 119.600 -0.008 0.000 2.321 38 M HA 0.293 4.768 4.480 -0.008 0.000 0.315 38 M C -0.829 175.570 176.300 0.165 0.000 1.052 38 M CA -0.910 54.446 55.300 0.094 0.000 0.936 38 M CB 2.085 34.731 32.600 0.077 0.000 1.639 38 M HN -0.074 nan 8.290 nan 0.000 0.433 39 V N 4.678 124.729 119.914 0.229 0.000 2.320 39 V HA 0.217 4.332 4.120 -0.008 0.000 0.265 39 V C -0.100 176.111 176.094 0.195 0.000 1.048 39 V CA -0.673 61.762 62.300 0.224 0.000 0.865 39 V CB 0.632 32.633 31.823 0.297 0.000 1.043 39 V HN 0.611 nan 8.190 nan 0.000 0.474 40 V N 5.966 125.980 119.914 0.166 0.000 2.461 40 V HA 0.383 4.499 4.120 -0.008 0.000 0.275 40 V C 0.106 176.303 176.094 0.172 0.000 1.047 40 V CA -0.340 62.057 62.300 0.161 0.000 0.955 40 V CB 1.415 33.327 31.823 0.148 0.000 0.988 40 V HN 0.548 nan 8.190 nan 0.000 0.471 41 V N 3.958 123.976 119.914 0.174 0.000 2.531 41 V HA 0.767 4.882 4.120 -0.008 0.000 0.301 41 V C 0.220 176.434 176.094 0.199 0.000 1.034 41 V CA -0.596 61.815 62.300 0.185 0.000 0.865 41 V CB 1.744 33.658 31.823 0.152 0.000 0.995 41 V HN 0.988 nan 8.190 nan 0.000 0.424 42 A N 6.328 129.294 122.820 0.243 0.000 2.271 42 A HA 0.820 5.135 4.320 -0.008 0.000 0.317 42 A C -0.579 177.157 177.584 0.253 0.000 1.245 42 A CA -0.474 51.714 52.037 0.251 0.000 0.857 42 A CB 0.419 19.584 19.000 0.276 0.000 1.175 42 A HN 0.635 nan 8.150 nan 0.000 0.512 43 I N 4.570 125.250 120.570 0.183 0.000 2.307 43 I HA 0.368 4.534 4.170 -0.008 0.000 0.289 43 I C 0.186 176.348 176.117 0.075 0.000 1.021 43 I CA -0.330 61.044 61.300 0.122 0.000 1.224 43 I CB 0.505 38.566 38.000 0.101 0.000 1.376 43 I HN 0.451 nan 8.210 nan 0.000 0.470 44 V N 4.260 124.196 119.914 0.036 0.000 2.864 44 V HA 1.119 5.234 4.120 -0.008 0.000 0.314 44 V C -0.195 175.794 176.094 -0.175 0.000 1.073 44 V CA -0.110 62.138 62.300 -0.087 0.000 0.956 44 V CB 1.960 33.650 31.823 -0.221 0.000 1.023 44 V HN 0.988 nan 8.190 nan 0.000 0.435 45 G N 2.562 111.236 108.800 -0.210 0.000 2.321 45 G HA2 0.337 4.293 3.960 -0.008 0.000 0.298 45 G HA3 0.337 4.293 3.960 -0.008 0.000 0.298 45 G C -1.432 173.427 174.900 -0.069 0.000 1.385 45 G CA -0.742 44.237 45.100 -0.202 0.000 0.856 45 G HN 1.064 nan 8.290 nan 0.000 0.584 46 L N 0.097 121.304 121.223 -0.027 0.000 2.476 46 L HA 0.290 4.626 4.340 -0.008 0.000 0.264 46 L C 0.733 177.652 176.870 0.083 0.000 1.224 46 L CA -0.700 54.174 54.840 0.057 0.000 0.821 46 L CB 0.352 42.451 42.059 0.067 0.000 1.101 46 L HN 0.636 nan 8.230 nan 0.000 0.488 47 Y N 2.640 122.934 120.300 -0.010 0.000 2.721 47 Y HA -0.063 4.482 4.550 -0.007 0.000 0.329 47 Y C 0.573 176.457 175.900 -0.027 0.000 1.211 47 Y CA -0.401 57.688 58.100 -0.018 0.000 1.512 47 Y CB -0.148 38.308 38.460 -0.006 0.000 1.249 47 Y HN 0.458 nan 8.280 nan 0.000 0.549 48 R N 2.636 122.851 120.500 -0.476 0.000 3.261 48 R HA -0.156 4.179 4.340 -0.008 0.000 0.257 48 R C 0.219 176.382 176.300 -0.228 0.000 1.014 48 R CA 0.934 56.746 56.100 -0.479 0.000 0.681 48 R CB -2.456 27.435 30.300 -0.682 0.000 1.155 48 R HN 0.871 nan 8.270 nan 0.000 0.424 49 T N -3.653 110.814 114.554 -0.145 0.000 3.085 49 T HA 0.378 4.723 4.350 -0.008 0.000 0.264 49 T C 1.160 175.826 174.700 -0.056 0.000 1.019 49 T CA 0.387 62.436 62.100 -0.084 0.000 0.910 49 T CB 1.386 70.213 68.868 -0.068 0.000 1.059 49 T HN 0.786 nan 8.240 nan 0.000 0.542 50 G N 2.037 110.786 108.800 -0.085 0.000 2.130 50 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.216 50 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.216 50 G C 0.705 175.603 174.900 -0.004 0.000 0.999 50 G CA 0.213 45.287 45.100 -0.043 0.000 0.686 50 G HN 0.510 nan 8.290 nan 0.000 0.515 51 K N 0.363 120.741 120.400 -0.036 0.000 2.097 51 K HA 0.009 4.324 4.320 -0.008 0.000 0.205 51 K C 2.702 179.305 176.600 0.005 0.000 1.050 51 K CA 1.372 57.648 56.287 -0.018 0.000 0.938 51 K CB -0.219 32.267 32.500 -0.024 0.000 0.718 51 K HN 0.359 nan 8.250 nan 0.000 0.442 52 S N 0.613 116.304 115.700 -0.015 0.000 2.370 52 S HA -0.228 4.237 4.470 -0.008 0.000 0.226 52 S C 1.969 176.597 174.600 0.046 0.000 1.033 52 S CA 1.113 59.316 58.200 0.005 0.000 1.011 52 S CB -0.359 62.810 63.200 -0.052 0.000 0.852 52 S HN 0.386 nan 8.310 nan 0.000 0.457 53 Y N 1.881 122.138 120.300 -0.071 0.000 2.181 53 Y HA -0.022 4.524 4.550 -0.008 0.000 0.288 53 Y C 1.970 177.848 175.900 -0.035 0.000 1.146 53 Y CA 1.705 59.795 58.100 -0.017 0.000 1.164 53 Y CB -0.419 38.094 38.460 0.087 0.000 0.982 53 Y HN 0.270 nan 8.280 nan 0.000 0.515 54 L N -0.659 120.543 121.223 -0.036 0.000 2.083 54 L HA -0.259 4.077 4.340 -0.008 0.000 0.209 54 L C 2.655 179.487 176.870 -0.063 0.000 1.083 54 L CA 1.590 56.383 54.840 -0.078 0.000 0.752 54 L CB -0.496 41.540 42.059 -0.039 0.000 0.899 54 L HN 0.352 nan 8.230 nan 0.000 0.433 55 M N -0.217 119.357 119.600 -0.042 0.000 2.156 55 M HA -0.159 4.316 4.480 -0.008 0.000 0.264 55 M C 1.930 178.089 176.300 -0.235 0.000 1.067 55 M CA 1.655 56.929 55.300 -0.043 0.000 1.131 55 M CB -0.207 32.448 32.600 0.092 0.000 1.368 55 M HN 0.330 nan 8.290 nan 0.000 0.416 56 N N 0.020 118.586 118.700 -0.223 0.000 2.142 56 N HA -0.178 4.558 4.740 -0.008 0.000 0.186 56 N C 1.518 176.775 175.510 -0.421 0.000 1.023 56 N CA 1.073 53.905 53.050 -0.364 0.000 0.852 56 N CB -0.054 38.380 38.487 -0.087 0.000 0.998 56 N HN 0.155 nan 8.380 nan 0.000 0.424 57 K N 0.935 121.089 120.400 -0.411 0.000 2.211 57 K HA 0.019 4.334 4.320 -0.008 0.000 0.203 57 K C 1.620 178.069 176.600 -0.251 0.000 1.050 57 K CA 0.386 56.445 56.287 -0.380 0.000 0.945 57 K CB -0.181 31.992 32.500 -0.544 0.000 0.732 57 K HN 0.020 nan 8.250 nan 0.000 0.451 58 L N -0.249 120.826 121.223 -0.246 0.000 2.240 58 L HA 0.092 4.427 4.340 -0.008 0.000 0.211 58 L C 1.666 178.453 176.870 -0.138 0.000 1.106 58 L CA 1.338 56.113 54.840 -0.109 0.000 0.793 58 L CB -0.914 41.069 42.059 -0.127 0.000 0.927 58 L HN 0.106 nan 8.230 nan 0.000 0.446 59 A N -1.349 121.197 122.820 -0.458 0.000 2.238 59 A HA 0.378 4.693 4.320 -0.008 0.000 0.208 59 A C 1.727 179.073 177.584 -0.397 0.000 1.177 59 A CA 0.736 52.359 52.037 -0.691 0.000 0.804 59 A CB -0.606 17.356 19.000 -1.731 0.000 0.823 59 A HN 0.537 nan 8.150 nan 0.000 0.482 60 G N -0.530 108.121 108.800 -0.248 0.000 2.143 60 G HA2 -0.294 3.662 3.960 -0.008 0.000 0.249 60 G HA3 -0.294 3.662 3.960 -0.008 0.000 0.249 60 G C 0.212 175.039 174.900 -0.121 0.000 0.981 60 G CA 0.511 45.521 45.100 -0.151 0.000 0.665 60 G HN 0.775 nan 8.290 nan 0.000 0.528 61 K N 1.130 121.432 120.400 -0.164 0.000 2.349 61 K HA 0.355 4.671 4.320 -0.008 0.000 0.289 61 K C 2.083 178.654 176.600 -0.049 0.000 1.064 61 K CA -0.049 56.196 56.287 -0.069 0.000 0.947 61 K CB 0.493 32.968 32.500 -0.041 0.000 1.007 61 K HN 0.130 nan 8.250 nan 0.000 0.478 62 K N 4.985 125.381 120.400 -0.006 0.000 2.103 62 K HA -0.176 4.139 4.320 -0.008 0.000 0.207 62 K C 0.287 176.914 176.600 0.045 0.000 1.048 62 K CA 1.498 57.791 56.287 0.010 0.000 0.930 62 K CB -0.008 32.504 32.500 0.020 0.000 0.716 62 K HN 0.527 nan 8.250 nan 0.000 0.444 63 K N -0.460 119.981 120.400 0.068 0.000 2.916 63 K HA 0.145 4.461 4.320 -0.008 0.000 0.183 63 K C 1.188 177.883 176.600 0.158 0.000 1.138 63 K CA 0.930 57.288 56.287 0.119 0.000 1.346 63 K CB -0.272 32.295 32.500 0.112 0.000 1.866 63 K HN 0.387 nan 8.250 nan 0.000 0.503 64 G N 0.264 109.172 108.800 0.180 0.000 2.493 64 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.206 64 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.206 64 G C -0.067 175.025 174.900 0.321 0.000 1.109 64 G CA -0.130 45.083 45.100 0.188 0.000 0.689 64 G HN 0.368 nan 8.290 nan 0.000 0.516 65 F N 3.741 123.895 119.950 0.340 0.000 2.504 65 F HA 0.504 5.027 4.527 -0.007 0.000 0.369 65 F C 0.791 176.610 175.800 0.032 0.000 1.082 65 F CA 0.516 58.628 58.000 0.188 0.000 1.216 65 F CB 1.089 40.087 39.000 -0.004 0.000 1.108 65 F HN 0.444 nan 8.300 nan 0.000 0.554 66 S N 6.849 122.354 115.700 -0.325 0.000 2.756 66 S HA 0.509 4.975 4.470 -0.008 0.000 0.303 66 S C -0.938 173.496 174.600 -0.277 0.000 1.135 66 S CA -1.006 57.088 58.200 -0.178 0.000 1.066 66 S CB 0.595 63.721 63.200 -0.123 0.000 1.008 66 S HN 0.603 nan 8.310 nan 0.000 0.482 67 L N 4.121 125.271 121.223 -0.121 0.000 2.500 67 L HA 0.561 4.897 4.340 -0.008 0.000 0.272 67 L C 1.280 178.097 176.870 -0.089 0.000 1.149 67 L CA 0.832 55.611 54.840 -0.103 0.000 0.897 67 L CB -0.847 41.182 42.059 -0.051 0.000 1.178 67 L HN 1.236 nan 8.230 nan 0.000 0.473 68 G N 2.831 111.567 108.800 -0.106 0.000 2.451 68 G HA2 -0.173 3.783 3.960 -0.008 0.000 0.208 68 G HA3 -0.173 3.783 3.960 -0.008 0.000 0.208 68 G C -0.444 174.397 174.900 -0.098 0.000 1.248 68 G CA -0.320 44.732 45.100 -0.079 0.000 0.989 68 G HN 0.568 nan 8.290 nan 0.000 0.559 77 G N 2.345 111.280 108.800 0.224 0.000 2.240 77 G HA2 0.067 4.023 3.960 -0.008 0.000 0.199 77 G HA3 0.067 4.023 3.960 -0.008 0.000 0.199 77 G C -1.616 173.431 174.900 0.246 0.000 1.342 77 G CA -1.005 44.204 45.100 0.183 0.000 1.145 77 G HN 0.366 nan 8.290 nan 0.000 0.477 78 I N 0.580 121.259 120.570 0.181 0.000 2.354 78 I HA 0.526 4.692 4.170 -0.008 0.000 0.292 78 I C -0.693 175.533 176.117 0.181 0.000 0.989 78 I CA -0.446 60.979 61.300 0.208 0.000 1.188 78 I CB 1.420 39.503 38.000 0.138 0.000 1.342 78 I HN 0.449 nan 8.210 nan 0.000 0.457 79 W N 7.100 128.441 121.300 0.069 0.000 2.578 79 W HA 0.669 5.325 4.660 -0.005 0.000 0.346 79 W C -0.235 176.342 176.519 0.096 0.000 1.075 79 W CA -0.671 56.713 57.345 0.065 0.000 1.233 79 W CB 1.424 30.920 29.460 0.059 0.000 1.358 79 W HN 0.235 nan 8.180 nan 0.000 0.574 80 M N 1.698 121.466 119.600 0.280 0.000 2.457 80 M HA 0.592 5.067 4.480 -0.008 0.000 0.300 80 M C -1.641 174.839 176.300 0.300 0.000 1.141 80 M CA -0.652 54.796 55.300 0.247 0.000 0.901 80 M CB 2.935 35.619 32.600 0.140 0.000 1.687 80 M HN 0.419 nan 8.290 nan 0.000 0.449 81 W N 3.733 125.115 121.300 0.136 0.000 2.587 81 W HA 0.608 5.264 4.660 -0.007 0.000 0.324 81 W C -2.205 174.372 176.519 0.098 0.000 1.008 81 W CA -1.359 56.056 57.345 0.118 0.000 1.265 81 W CB 1.917 31.445 29.460 0.113 0.000 1.328 81 W HN 0.843 nan 8.180 nan 0.000 0.432 82 C N 6.398 125.980 119.300 0.469 0.000 2.239 82 C HA 0.638 5.093 4.460 -0.008 0.000 0.325 82 C C 0.548 175.738 174.990 0.332 0.000 1.231 82 C CA -0.563 58.636 59.018 0.302 0.000 1.652 82 C CB -0.538 27.311 27.740 0.181 0.000 2.284 82 C HN 0.323 nan 8.230 nan 0.000 0.499 83 V N 2.288 122.330 119.914 0.213 0.000 2.823 83 V HA 0.751 4.867 4.120 -0.008 0.000 0.312 83 V C -2.722 173.434 176.094 0.103 0.000 1.072 83 V CA -2.529 59.853 62.300 0.136 0.000 0.937 83 V CB 1.724 33.524 31.823 -0.037 0.000 1.013 83 V HN 0.605 nan 8.190 nan 0.000 0.430 84 P HA 0.051 nan 4.420 nan 0.000 0.268 84 P C -0.433 176.855 177.300 -0.020 0.000 1.204 84 P CA 0.273 63.410 63.100 0.061 0.000 0.768 84 P CB 0.206 31.895 31.700 -0.018 0.000 0.842 85 H N 5.165 124.209 119.070 -0.043 0.000 2.975 85 H HA 0.049 4.600 4.556 -0.008 0.000 0.303 85 H C -1.399 173.789 175.328 -0.233 0.000 1.023 85 H CA -1.134 54.830 56.048 -0.140 0.000 1.473 85 H CB 0.417 30.150 29.762 -0.049 0.000 1.498 85 H HN 0.228 nan 8.280 nan 0.000 0.549 86 P HA -0.029 nan 4.420 nan 0.000 0.225 86 P C 0.612 177.823 177.300 -0.149 0.000 1.148 86 P CA 1.269 64.136 63.100 -0.388 0.000 0.779 86 P CB 0.423 31.631 31.700 -0.819 0.000 0.780 87 K N -1.848 118.610 120.400 0.097 0.000 2.491 87 K HA 0.173 4.488 4.320 -0.008 0.000 0.211 87 K C 0.193 176.776 176.600 -0.028 0.000 1.210 87 K CA 0.079 56.405 56.287 0.065 0.000 1.003 87 K CB 0.785 33.349 32.500 0.107 0.000 1.009 87 K HN -0.006 nan 8.250 nan 0.000 0.577 88 K N 2.290 122.645 120.400 -0.075 0.000 2.478 88 K HA 0.285 4.600 4.320 -0.008 0.000 0.236 88 K C -2.856 173.713 176.600 -0.052 0.000 1.021 88 K CA -1.920 54.185 56.287 -0.302 0.000 1.010 88 K CB 1.690 33.663 32.500 -0.877 0.000 1.331 88 K HN -0.147 nan 8.250 nan 0.000 0.470 89 P HA -0.039 nan 4.420 nan 0.000 0.267 89 P C 0.802 178.179 177.300 0.128 0.000 1.200 89 P CA 0.607 63.739 63.100 0.053 0.000 0.772 89 P CB 0.695 32.409 31.700 0.024 0.000 0.855 90 G N -0.062 108.802 108.800 0.107 0.000 2.196 90 G HA2 -0.255 3.701 3.960 -0.008 0.000 0.268 90 G HA3 -0.255 3.701 3.960 -0.008 0.000 0.268 90 G C 0.126 175.070 174.900 0.074 0.000 0.975 90 G CA 0.320 45.473 45.100 0.088 0.000 0.648 90 G HN 0.639 nan 8.290 nan 0.000 0.538 91 H N -0.791 118.293 119.070 0.023 0.000 2.595 91 H HA 0.764 5.316 4.556 -0.007 0.000 0.346 91 H C 0.196 175.581 175.328 0.095 0.000 1.181 91 H CA -0.609 55.462 56.048 0.037 0.000 1.242 91 H CB 1.147 30.896 29.762 -0.022 0.000 1.652 91 H HN 0.086 nan 8.280 nan 0.000 0.548 92 I N 2.263 122.955 120.570 0.204 0.000 2.498 92 I HA 0.128 4.294 4.170 -0.008 0.000 0.290 92 I C -0.867 175.374 176.117 0.207 0.000 1.032 92 I CA -0.676 60.731 61.300 0.180 0.000 1.073 92 I CB 1.772 39.841 38.000 0.114 0.000 1.251 92 I HN 0.325 nan 8.210 nan 0.000 0.426 93 L N 7.781 129.104 121.223 0.166 0.000 2.261 93 L HA 0.416 4.752 4.340 -0.008 0.000 0.289 93 L C -0.486 176.464 176.870 0.133 0.000 1.059 93 L CA -0.171 54.751 54.840 0.137 0.000 0.816 93 L CB 1.023 43.075 42.059 -0.011 0.000 1.191 93 L HN 0.302 nan 8.230 nan 0.000 0.431 94 V N 6.708 126.713 119.914 0.152 0.000 2.407 94 V HA 0.363 4.479 4.120 -0.008 0.000 0.278 94 V C 0.090 176.286 176.094 0.169 0.000 1.037 94 V CA -0.514 61.882 62.300 0.161 0.000 0.900 94 V CB 1.226 33.135 31.823 0.144 0.000 0.983 94 V HN 0.542 nan 8.190 nan 0.000 0.459 95 L N 6.418 127.761 121.223 0.201 0.000 2.298 95 L HA 0.579 4.914 4.340 -0.008 0.000 0.284 95 L C -0.610 176.404 176.870 0.240 0.000 1.013 95 L CA -0.243 54.719 54.840 0.203 0.000 0.824 95 L CB 1.417 43.584 42.059 0.179 0.000 1.221 95 L HN 0.441 nan 8.230 nan 0.000 0.418 96 L N 2.670 124.020 121.223 0.211 0.000 2.317 96 L HA 0.582 4.917 4.340 -0.008 0.000 0.281 96 L C -0.798 176.196 176.870 0.208 0.000 1.024 96 L CA -0.472 54.497 54.840 0.215 0.000 0.810 96 L CB 1.940 44.111 42.059 0.186 0.000 1.240 96 L HN 0.478 nan 8.230 nan 0.000 0.427 97 D N 0.497 121.036 120.400 0.231 0.000 2.619 97 D HA 0.362 4.997 4.640 -0.008 0.000 0.241 97 D C -0.556 175.855 176.300 0.186 0.000 1.087 97 D CA -0.323 53.788 54.000 0.186 0.000 0.851 97 D CB 1.984 42.889 40.800 0.174 0.000 1.474 97 D HN 0.502 nan 8.370 nan 0.000 0.478 98 T N 1.055 115.676 114.554 0.113 0.000 3.145 98 T HA 0.326 4.672 4.350 -0.008 0.000 0.348 98 T C -0.053 174.708 174.700 0.103 0.000 1.299 98 T CA -0.920 61.241 62.100 0.103 0.000 1.037 98 T CB 0.462 69.338 68.868 0.013 0.000 1.122 98 T HN 0.161 nan 8.240 nan 0.000 0.600 99 E N 2.486 122.778 120.200 0.153 0.000 2.220 99 E HA 0.399 4.745 4.350 -0.008 0.000 0.272 99 E C 1.008 177.672 176.600 0.105 0.000 1.099 99 E CA 0.585 57.052 56.400 0.112 0.000 0.907 99 E CB 0.360 30.112 29.700 0.087 0.000 1.022 99 E HN 1.142 nan 8.360 nan 0.000 0.428 100 G N 3.235 112.101 108.800 0.111 0.000 3.285 100 G HA2 -0.202 3.754 3.960 -0.008 0.000 0.685 100 G HA3 -0.202 3.754 3.960 -0.008 0.000 0.685 100 G C 0.063 174.997 174.900 0.056 0.000 0.938 100 G CA -0.453 44.663 45.100 0.027 0.000 0.778 100 G HN 0.539 nan 8.290 nan 0.000 0.515 101 L N 2.203 123.473 121.223 0.078 0.000 3.606 101 L HA 0.330 4.666 4.340 -0.008 0.000 0.336 101 L C 1.619 178.537 176.870 0.081 0.000 1.300 101 L CA 0.053 54.944 54.840 0.085 0.000 1.050 101 L CB 0.217 42.342 42.059 0.110 0.000 1.439 101 L HN 0.894 nan 8.230 nan 0.000 0.621 111 N N 0.232 119.040 118.700 0.181 0.000 2.171 111 N HA 0.127 4.863 4.740 -0.008 0.000 0.212 111 N C 0.142 175.769 175.510 0.195 0.000 1.184 111 N CA 0.751 53.989 53.050 0.314 0.000 0.888 111 N CB 0.844 39.479 38.487 0.246 0.000 1.038 111 N HN 0.593 nan 8.380 nan 0.000 0.517 112 D N 1.001 121.452 120.400 0.084 0.000 2.106 112 D HA -0.180 4.456 4.640 -0.008 0.000 0.191 112 D C 2.043 178.383 176.300 0.066 0.000 0.997 112 D CA 2.046 56.089 54.000 0.071 0.000 0.834 112 D CB -0.030 40.793 40.800 0.039 0.000 0.956 112 D HN 0.213 nan 8.370 nan 0.000 0.448 113 S N -0.853 114.772 115.700 -0.124 0.000 2.423 113 S HA -0.152 4.313 4.470 -0.008 0.000 0.231 113 S C 1.831 176.313 174.600 -0.198 0.000 1.014 113 S CA 0.324 58.354 58.200 -0.285 0.000 0.965 113 S CB -0.871 61.876 63.200 -0.754 0.000 0.785 113 S HN 0.464 nan 8.310 nan 0.000 0.495 114 W N 0.767 122.062 121.300 -0.008 0.000 2.388 114 W HA 0.173 4.830 4.660 -0.006 0.000 0.294 114 W C 1.923 178.471 176.519 0.048 0.000 1.212 114 W CA -0.346 57.006 57.345 0.011 0.000 1.271 114 W CB -0.204 29.263 29.460 0.011 0.000 1.126 114 W HN 0.279 nan 8.180 nan 0.000 0.535 115 I N -1.118 119.631 120.570 0.297 0.000 2.333 115 I HA -0.240 3.926 4.170 -0.008 0.000 0.246 115 I C 2.161 178.419 176.117 0.236 0.000 1.106 115 I CA 1.057 62.492 61.300 0.225 0.000 1.411 115 I CB -0.922 37.187 38.000 0.182 0.000 1.082 115 I HN -0.100 nan 8.210 nan 0.000 0.420 116 F N 1.716 121.700 119.950 0.056 0.000 2.046 116 F HA -0.281 4.242 4.527 -0.008 0.000 0.297 116 F C 2.452 178.235 175.800 -0.028 0.000 1.123 116 F CA 1.673 59.691 58.000 0.031 0.000 1.199 116 F CB -0.968 38.026 39.000 -0.010 0.000 0.972 116 F HN 0.080 nan 8.300 nan 0.000 0.474 117 A N 0.034 123.005 122.820 0.253 0.000 2.015 117 A HA -0.110 4.206 4.320 -0.008 0.000 0.219 117 A C 2.401 180.008 177.584 0.038 0.000 1.163 117 A CA 1.396 53.470 52.037 0.062 0.000 0.646 117 A CB -1.120 17.863 19.000 -0.028 0.000 0.806 117 A HN 0.529 nan 8.150 nan 0.000 0.448 118 L N -0.891 120.394 121.223 0.104 0.000 2.093 118 L HA -0.140 4.195 4.340 -0.008 0.000 0.208 118 L C 2.929 179.825 176.870 0.044 0.000 1.085 118 L CA 1.052 55.922 54.840 0.051 0.000 0.755 118 L CB -0.297 41.837 42.059 0.125 0.000 0.904 118 L HN 0.429 nan 8.230 nan 0.000 0.435 119 A N -0.893 121.979 122.820 0.087 0.000 1.972 119 A HA -0.142 4.173 4.320 -0.008 0.000 0.219 119 A C 2.147 179.745 177.584 0.024 0.000 1.169 119 A CA 1.689 53.777 52.037 0.086 0.000 0.635 119 A CB -0.648 18.417 19.000 0.108 0.000 0.810 119 A HN 0.287 nan 8.150 nan 0.000 0.446 120 V N -0.189 119.673 119.914 -0.086 0.000 2.323 120 V HA -0.220 3.895 4.120 -0.008 0.000 0.244 120 V C 2.508 178.488 176.094 -0.191 0.000 1.041 120 V CA 1.750 63.892 62.300 -0.264 0.000 1.025 120 V CB -0.873 30.690 31.823 -0.433 0.000 0.656 120 V HN 0.540 nan 8.190 nan 0.000 0.451 121 L N -0.487 120.636 121.223 -0.167 0.000 2.012 121 L HA -0.198 4.138 4.340 -0.008 0.000 0.210 121 L C 2.366 179.277 176.870 0.069 0.000 1.073 121 L CA 1.710 56.474 54.840 -0.126 0.000 0.748 121 L CB -0.463 41.250 42.059 -0.577 0.000 0.891 121 L HN 0.285 nan 8.230 nan 0.000 0.431 122 L N -0.816 120.463 121.223 0.094 0.000 2.376 122 L HA -0.052 4.284 4.340 -0.008 0.000 0.219 122 L C 1.405 178.365 176.870 0.150 0.000 1.133 122 L CA 0.016 54.968 54.840 0.187 0.000 0.816 122 L CB -0.507 41.658 42.059 0.177 0.000 0.933 122 L HN 0.325 nan 8.230 nan 0.000 0.449 123 S N -1.490 114.276 115.700 0.110 0.000 2.646 123 S HA 0.244 4.709 4.470 -0.008 0.000 0.276 123 S C 0.958 175.624 174.600 0.111 0.000 1.222 123 S CA -0.150 58.129 58.200 0.131 0.000 1.014 123 S CB 1.783 65.084 63.200 0.168 0.000 0.991 123 S HN 0.197 nan 8.310 nan 0.000 0.533 124 S N 0.304 116.088 115.700 0.139 0.000 2.505 124 S HA 0.260 4.726 4.470 -0.008 0.000 0.216 124 S C 0.374 175.079 174.600 0.175 0.000 1.018 124 S CA -0.189 58.089 58.200 0.129 0.000 0.911 124 S CB -0.194 63.083 63.200 0.128 0.000 0.818 124 S HN 0.740 nan 8.310 nan 0.000 0.497 125 T N 2.312 116.998 114.554 0.219 0.000 2.893 125 T HA 0.611 4.957 4.350 -0.008 0.000 0.293 125 T C -2.029 172.902 174.700 0.386 0.000 1.027 125 T CA -0.414 61.855 62.100 0.282 0.000 0.988 125 T CB 1.662 70.664 68.868 0.224 0.000 1.043 125 T HN 0.243 nan 8.240 nan 0.000 0.461 126 F N 3.586 123.685 119.950 0.247 0.000 2.500 126 F HA 0.636 5.159 4.527 -0.007 0.000 0.349 126 F C -1.333 174.579 175.800 0.186 0.000 1.127 126 F CA -1.412 56.736 58.000 0.246 0.000 0.998 126 F CB 0.682 39.889 39.000 0.346 0.000 1.237 126 F HN 0.266 nan 8.300 nan 0.000 0.439 127 V N 7.362 127.267 119.914 -0.015 0.000 2.370 127 V HA 0.195 4.310 4.120 -0.008 0.000 0.279 127 V C -0.931 174.941 176.094 -0.370 0.000 1.029 127 V CA -0.690 61.494 62.300 -0.194 0.000 0.870 127 V CB 0.898 32.779 31.823 0.097 0.000 0.984 127 V HN 0.609 nan 8.190 nan 0.000 0.451 128 Y N 5.430 125.258 120.300 -0.787 0.000 2.328 128 Y HA 0.453 4.998 4.550 -0.008 0.000 0.337 128 Y C 0.168 175.812 175.900 -0.426 0.000 1.008 128 Y CA -1.046 56.634 58.100 -0.701 0.000 1.129 128 Y CB 1.155 39.004 38.460 -1.017 0.000 1.185 128 Y HN 0.654 nan 8.280 nan 0.000 0.476 129 N N 4.094 122.434 118.700 -0.600 0.000 2.407 129 N HA 0.409 5.144 4.740 -0.008 0.000 0.277 129 N C -1.628 173.622 175.510 -0.433 0.000 0.995 129 N CA -0.005 52.828 53.050 -0.362 0.000 0.903 129 N CB 1.343 39.718 38.487 -0.185 0.000 1.218 129 N HN 0.718 nan 8.380 nan 0.000 0.487 130 S N 2.650 118.240 115.700 -0.184 0.000 2.618 130 S HA 0.611 5.076 4.470 -0.008 0.000 0.277 130 S C -0.487 174.127 174.600 0.022 0.000 1.138 130 S CA -0.813 57.337 58.200 -0.084 0.000 0.844 130 S CB 1.270 64.474 63.200 0.006 0.000 1.127 130 S HN 0.387 nan 8.310 nan 0.000 0.474 131 I N 2.042 122.627 120.570 0.024 0.000 2.359 131 I HA 0.623 4.788 4.170 -0.008 0.000 0.294 131 I C 1.029 177.162 176.117 0.027 0.000 0.987 131 I CA 0.501 61.824 61.300 0.039 0.000 1.225 131 I CB 0.831 38.854 38.000 0.038 0.000 1.366 131 I HN 1.292 nan 8.210 nan 0.000 0.466 132 G N 4.089 112.904 108.800 0.026 0.000 2.615 132 G HA2 -0.227 3.729 3.960 -0.008 0.000 0.218 132 G HA3 -0.227 3.729 3.960 -0.008 0.000 0.218 132 G C -0.027 174.639 174.900 -0.390 0.000 1.339 132 G CA -0.238 44.883 45.100 0.034 0.000 0.884 132 G HN 0.705 nan 8.290 nan 0.000 0.559 133 T N -0.240 114.171 114.554 -0.237 0.000 2.903 133 T HA 0.399 4.745 4.350 -0.008 0.000 0.314 133 T C 1.202 175.763 174.700 -0.231 0.000 1.078 133 T CA 0.273 62.173 62.100 -0.333 0.000 1.114 133 T CB -0.144 68.786 68.868 0.104 0.000 0.987 133 T HN 0.734 nan 8.240 nan 0.000 0.548 134 I N 5.025 125.442 120.570 -0.255 0.000 2.587 134 I HA 0.110 4.275 4.170 -0.008 0.000 0.284 134 I C 0.450 176.530 176.117 -0.062 0.000 1.134 134 I CA -0.068 61.071 61.300 -0.269 0.000 1.410 134 I CB 0.148 37.789 38.000 -0.597 0.000 1.392 134 I HN 0.731 nan 8.210 nan 0.000 0.545 135 N N 4.283 123.018 118.700 0.060 0.000 2.545 135 N HA 0.291 5.026 4.740 -0.008 0.000 0.289 135 N C 0.131 175.701 175.510 0.100 0.000 1.279 135 N CA -0.892 52.207 53.050 0.082 0.000 0.824 135 N CB 0.472 39.018 38.487 0.098 0.000 1.395 135 N HN 0.340 nan 8.380 nan 0.000 0.526 136 Q N -0.269 119.569 119.800 0.063 0.000 2.124 136 Q HA -0.109 4.226 4.340 -0.008 0.000 0.202 136 Q C 1.307 177.354 176.000 0.078 0.000 0.977 136 Q CA 1.858 57.676 55.803 0.024 0.000 0.850 136 Q CB -0.203 28.546 28.738 0.018 0.000 0.901 136 Q HN 0.681 nan 8.270 nan 0.000 0.429 137 Q N -0.506 119.361 119.800 0.110 0.000 2.096 137 Q HA -0.080 4.256 4.340 -0.008 0.000 0.204 137 Q C 1.958 178.069 176.000 0.185 0.000 0.982 137 Q CA 1.828 57.709 55.803 0.130 0.000 0.850 137 Q CB -0.566 28.247 28.738 0.125 0.000 0.901 137 Q HN 0.474 nan 8.270 nan 0.000 0.422 138 A N -0.069 122.909 122.820 0.263 0.000 1.930 138 A HA -0.157 4.158 4.320 -0.008 0.000 0.217 138 A C 1.896 179.659 177.584 0.299 0.000 1.175 138 A CA 1.342 53.626 52.037 0.411 0.000 0.627 138 A CB -0.318 19.088 19.000 0.677 0.000 0.815 138 A HN 0.227 nan 8.150 nan 0.000 0.443 139 M N 0.206 119.953 119.600 0.245 0.000 2.081 139 M HA -0.090 4.385 4.480 -0.008 0.000 0.261 139 M C 1.614 177.967 176.300 0.089 0.000 1.075 139 M CA 1.424 56.807 55.300 0.138 0.000 1.133 139 M CB -1.641 30.976 32.600 0.028 0.000 1.330 139 M HN 0.379 nan 8.290 nan 0.000 0.414 140 D N 0.271 120.721 120.400 0.082 0.000 2.116 140 D HA -0.242 4.394 4.640 -0.008 0.000 0.193 140 D C 1.965 178.363 176.300 0.164 0.000 0.998 140 D CA 1.425 55.500 54.000 0.125 0.000 0.836 140 D CB -0.484 40.378 40.800 0.103 0.000 0.951 140 D HN 0.529 nan 8.370 nan 0.000 0.449 141 Q N -0.007 119.849 119.800 0.092 0.000 2.020 141 Q HA -0.171 4.164 4.340 -0.008 0.000 0.202 141 Q C 2.318 178.204 176.000 -0.190 0.000 0.982 141 Q CA 0.893 56.686 55.803 -0.017 0.000 0.838 141 Q CB -0.188 28.591 28.738 0.068 0.000 0.899 141 Q HN 0.135 nan 8.270 nan 0.000 0.423 142 L N 0.325 121.439 121.223 -0.180 0.000 1.989 142 L HA -0.212 4.124 4.340 -0.008 0.000 0.211 142 L C 2.269 179.060 176.870 -0.133 0.000 1.071 142 L CA 2.193 56.855 54.840 -0.298 0.000 0.749 142 L CB -1.154 40.683 42.059 -0.369 0.000 0.890 142 L HN 0.441 nan 8.230 nan 0.000 0.431 143 Y N -1.547 118.688 120.300 -0.108 0.000 2.053 143 Y HA -0.409 4.137 4.550 -0.007 0.000 0.277 143 Y C 2.569 178.432 175.900 -0.061 0.000 1.159 143 Y CA 2.246 60.308 58.100 -0.063 0.000 1.125 143 Y CB -0.795 37.635 38.460 -0.051 0.000 0.969 143 Y HN 0.335 nan 8.280 nan 0.000 0.492 144 Y N 0.854 120.910 120.300 -0.406 0.000 2.002 144 Y HA -0.368 4.178 4.550 -0.008 0.000 0.268 144 Y C 2.528 178.108 175.900 -0.533 0.000 1.177 144 Y CA 2.120 59.924 58.100 -0.493 0.000 1.111 144 Y CB -1.179 37.106 38.460 -0.291 0.000 0.952 144 Y HN 0.077 nan 8.280 nan 0.000 0.491 145 V N -0.202 119.576 119.914 -0.227 0.000 2.370 145 V HA -0.433 3.682 4.120 -0.008 0.000 0.252 145 V C 2.270 178.223 176.094 -0.235 0.000 1.068 145 V CA 2.499 64.574 62.300 -0.375 0.000 1.061 145 V CB -1.288 30.064 31.823 -0.784 0.000 0.656 145 V HN 0.562 nan 8.190 nan 0.000 0.455 146 T N -1.013 113.388 114.554 -0.255 0.000 2.674 146 T HA -0.202 4.144 4.350 -0.008 0.000 0.265 146 T C 1.931 176.441 174.700 -0.316 0.000 1.039 146 T CA 1.472 63.408 62.100 -0.272 0.000 1.150 146 T CB -0.273 68.321 68.868 -0.457 0.000 0.864 146 T HN 0.423 nan 8.240 nan 0.000 0.427 147 E N 0.602 120.562 120.200 -0.400 0.000 2.110 147 E HA -0.058 4.287 4.350 -0.008 0.000 0.193 147 E C 2.197 178.722 176.600 -0.126 0.000 0.988 147 E CA 0.641 56.878 56.400 -0.271 0.000 0.804 147 E CB -0.334 29.144 29.700 -0.370 0.000 0.745 147 E HN 0.257 nan 8.360 nan 0.000 0.458 148 L N 0.793 121.939 121.223 -0.129 0.000 2.079 148 L HA -0.168 4.168 4.340 -0.008 0.000 0.210 148 L C 2.319 179.203 176.870 0.023 0.000 1.081 148 L CA 1.636 56.446 54.840 -0.050 0.000 0.752 148 L CB -0.808 41.163 42.059 -0.147 0.000 0.896 148 L HN 0.084 nan 8.230 nan 0.000 0.433 149 T N -2.110 112.435 114.554 -0.016 0.000 2.622 149 T HA -0.282 4.064 4.350 -0.008 0.000 0.266 149 T C 1.842 176.578 174.700 0.060 0.000 1.047 149 T CA 1.731 63.826 62.100 -0.008 0.000 1.159 149 T CB -0.483 68.379 68.868 -0.010 0.000 0.863 149 T HN 0.524 nan 8.240 nan 0.000 0.422 150 H N 1.000 120.067 119.070 -0.006 0.000 2.319 150 H HA -0.072 4.480 4.556 -0.008 0.000 0.299 150 H C 2.741 178.078 175.328 0.015 0.000 1.092 150 H CA 1.551 57.615 56.048 0.028 0.000 1.302 150 H CB -0.000 29.764 29.762 0.004 0.000 1.373 150 H HN 0.171 nan 8.280 nan 0.000 0.497 151 R N 0.467 120.950 120.500 -0.028 0.000 2.103 151 R HA -0.148 4.187 4.340 -0.008 0.000 0.242 151 R C 2.406 178.700 176.300 -0.010 0.000 1.142 151 R CA 1.866 57.933 56.100 -0.055 0.000 0.960 151 R CB -0.168 30.158 30.300 0.044 0.000 0.858 151 R HN 0.368 nan 8.270 nan 0.000 0.439 152 I N 0.011 120.608 120.570 0.044 0.000 2.193 152 I HA -0.228 3.938 4.170 -0.008 0.000 0.240 152 I C 2.785 178.929 176.117 0.045 0.000 1.084 152 I CA 0.947 62.275 61.300 0.047 0.000 1.365 152 I CB -0.404 37.616 38.000 0.035 0.000 1.064 152 I HN 0.167 nan 8.210 nan 0.000 0.410 153 R N 0.895 121.398 120.500 0.006 0.000 2.154 153 R HA -0.214 4.121 4.340 -0.008 0.000 0.248 153 R C 2.545 178.881 176.300 0.060 0.000 1.155 153 R CA 2.097 58.218 56.100 0.035 0.000 0.979 153 R CB -0.346 29.916 30.300 -0.064 0.000 0.869 153 R HN 0.556 nan 8.270 nan 0.000 0.452 154 S N 0.608 116.300 115.700 -0.012 0.000 2.335 154 S HA -0.189 4.276 4.470 -0.008 0.000 0.216 154 S C 1.940 176.527 174.600 -0.022 0.000 1.032 154 S CA 1.411 59.579 58.200 -0.054 0.000 1.000 154 S CB -0.348 62.728 63.200 -0.207 0.000 0.928 154 S HN 0.220 nan 8.310 nan 0.000 0.434 155 K N 2.366 122.751 120.400 -0.025 0.000 2.173 155 K HA -0.094 4.221 4.320 -0.008 0.000 0.207 155 K C 1.743 178.341 176.600 -0.003 0.000 1.046 155 K CA 1.982 58.260 56.287 -0.016 0.000 0.929 155 K CB -0.737 31.753 32.500 -0.017 0.000 0.720 155 K HN 0.606 nan 8.250 nan 0.000 0.453 156 S N -1.977 113.737 115.700 0.023 0.000 2.582 156 S HA 0.487 4.953 4.470 -0.008 0.000 0.234 156 S C 0.416 175.016 174.600 -0.001 0.000 0.961 156 S CA -0.156 58.052 58.200 0.012 0.000 0.953 156 S CB -0.121 63.109 63.200 0.051 0.000 0.800 156 S HN 0.466 nan 8.310 nan 0.000 0.471 168 S N 1.650 117.299 115.700 -0.086 0.000 2.321 168 S HA 0.586 5.051 4.470 -0.008 0.000 0.188 168 S C 1.741 176.331 174.600 -0.016 0.000 1.080 168 S CA 1.707 59.890 58.200 -0.029 0.000 1.198 168 S CB 0.203 63.420 63.200 0.028 0.000 0.926 168 S HN 0.883 nan 8.310 nan 0.000 0.426 169 A N 0.002 122.860 122.820 0.062 0.000 2.264 169 A HA 0.261 4.577 4.320 -0.008 0.000 0.150 169 A C 0.891 178.546 177.584 0.118 0.000 1.931 169 A CA 0.555 52.619 52.037 0.045 0.000 1.453 169 A CB -0.765 18.248 19.000 0.023 0.000 1.599 169 A HN 0.424 nan 8.150 nan 0.000 0.338 170 D N -0.495 120.024 120.400 0.197 0.000 2.271 170 D HA 0.167 4.803 4.640 -0.008 0.000 0.206 170 D C 1.128 177.586 176.300 0.262 0.000 0.967 170 D CA 0.780 54.903 54.000 0.205 0.000 0.867 170 D CB -0.124 40.792 40.800 0.194 0.000 0.960 170 D HN 0.375 nan 8.370 nan 0.000 0.509 171 F N 0.401 120.452 119.950 0.168 0.000 2.558 171 F HA -0.008 4.514 4.527 -0.008 0.000 0.298 171 F C 2.090 178.160 175.800 0.450 0.000 1.119 171 F CA 0.281 58.454 58.000 0.289 0.000 1.451 171 F CB -0.165 38.971 39.000 0.226 0.000 1.091 171 F HN -0.139 nan 8.300 nan 0.000 0.563 172 V N -1.649 118.519 119.914 0.424 0.000 2.427 172 V HA -0.237 3.879 4.120 -0.008 0.000 0.248 172 V C 2.420 178.664 176.094 0.250 0.000 1.051 172 V CA 1.961 64.427 62.300 0.277 0.000 1.048 172 V CB -0.572 31.264 31.823 0.021 0.000 0.666 172 V HN 0.273 nan 8.190 nan 0.000 0.456 173 S N -0.673 115.155 115.700 0.213 0.000 2.474 173 S HA -0.127 4.338 4.470 -0.008 0.000 0.235 173 S C 1.711 176.422 174.600 0.184 0.000 0.997 173 S CA 1.261 59.559 58.200 0.162 0.000 0.949 173 S CB -0.368 62.905 63.200 0.122 0.000 0.766 173 S HN 0.698 nan 8.310 nan 0.000 0.517 174 F N 1.260 121.276 119.950 0.110 0.000 2.128 174 F HA 0.258 4.780 4.527 -0.008 0.000 0.295 174 F C 0.388 176.242 175.800 0.090 0.000 1.100 174 F CA 0.031 58.057 58.000 0.042 0.000 1.260 174 F CB -0.668 38.294 39.000 -0.064 0.000 1.009 174 F HN 0.031 nan 8.300 nan 0.000 0.476 175 F N 3.442 122.958 119.950 -0.723 0.000 2.629 175 F HA 0.097 4.620 4.527 -0.007 0.000 0.369 175 F C -1.452 174.157 175.800 -0.318 0.000 1.125 175 F CA -1.486 56.042 58.000 -0.786 0.000 1.330 175 F CB -0.312 38.424 39.000 -0.440 0.000 1.071 175 F HN 0.006 nan 8.300 nan 0.000 0.595 176 P HA 0.087 nan 4.420 nan 0.000 0.274 176 P C -1.001 176.558 177.300 0.431 0.000 1.256 176 P CA -0.477 62.741 63.100 0.196 0.000 0.795 176 P CB 0.616 32.451 31.700 0.225 0.000 1.038 177 D N -0.601 120.027 120.400 0.380 0.000 2.364 177 D HA 0.152 4.788 4.640 -0.008 0.000 0.236 177 D C -0.573 176.073 176.300 0.577 0.000 1.221 177 D CA 0.834 55.092 54.000 0.429 0.000 0.891 177 D CB -0.119 40.876 40.800 0.324 0.000 1.190 177 D HN 0.202 nan 8.370 nan 0.000 0.449 178 F N 0.818 120.950 119.950 0.303 0.000 2.467 178 F HA 0.503 5.025 4.527 -0.008 0.000 0.336 178 F C -1.137 174.731 175.800 0.113 0.000 1.123 178 F CA -0.910 57.154 58.000 0.105 0.000 0.964 178 F CB 1.247 40.229 39.000 -0.030 0.000 1.136 178 F HN 0.035 nan 8.300 nan 0.000 0.447 179 V N 6.380 125.988 119.914 -0.510 0.000 2.462 179 V HA 0.148 4.263 4.120 -0.008 0.000 0.288 179 V C -1.347 174.389 176.094 -0.597 0.000 1.020 179 V CA -0.811 61.289 62.300 -0.333 0.000 0.857 179 V CB 1.528 33.466 31.823 0.191 0.000 1.013 179 V HN 0.748 nan 8.190 nan 0.000 0.431 180 W N 5.757 126.563 121.300 -0.824 0.000 2.342 180 W HA 0.515 5.171 4.660 -0.007 0.000 0.310 180 W C 0.355 176.705 176.519 -0.283 0.000 1.128 180 W CA -0.692 56.327 57.345 -0.544 0.000 1.322 180 W CB 1.401 30.622 29.460 -0.399 0.000 1.251 180 W HN 0.636 nan 8.180 nan 0.000 0.439 181 T N 4.550 119.199 114.554 0.158 0.000 2.743 181 T HA 0.596 4.941 4.350 -0.008 0.000 0.292 181 T C -0.266 174.489 174.700 0.091 0.000 0.972 181 T CA -0.680 61.426 62.100 0.010 0.000 0.967 181 T CB 1.031 69.868 68.868 -0.053 0.000 0.926 181 T HN 0.286 nan 8.240 nan 0.000 0.459 182 L N 4.080 125.266 121.223 -0.062 0.000 2.275 182 L HA 0.554 4.889 4.340 -0.008 0.000 0.288 182 L C 0.792 177.711 176.870 0.083 0.000 1.046 182 L CA -1.009 53.801 54.840 -0.051 0.000 0.805 182 L CB 0.856 42.747 42.059 -0.279 0.000 1.193 182 L HN 0.439 nan 8.230 nan 0.000 0.426 183 R N 1.897 122.490 120.500 0.154 0.000 2.643 183 R HA 0.264 4.599 4.340 -0.008 0.000 0.272 183 R C -0.303 176.126 176.300 0.215 0.000 0.995 183 R CA -0.820 55.430 56.100 0.251 0.000 1.032 183 R CB 0.831 31.249 30.300 0.197 0.000 1.126 183 R HN 0.648 nan 8.270 nan 0.000 0.505 184 D N 0.388 120.913 120.400 0.208 0.000 2.737 184 D HA -0.252 4.384 4.640 -0.008 0.000 0.233 184 D C -0.548 175.868 176.300 0.193 0.000 1.155 184 D CA 1.140 55.225 54.000 0.143 0.000 0.667 184 D CB -1.144 39.705 40.800 0.083 0.000 1.060 184 D HN 0.280 nan 8.370 nan 0.000 0.427 185 F N 0.671 120.634 119.950 0.021 0.000 2.508 185 F HA 0.544 5.067 4.527 -0.008 0.000 0.325 185 F C -0.236 175.526 175.800 -0.063 0.000 1.090 185 F CA -1.153 56.825 58.000 -0.036 0.000 0.945 185 F CB 2.245 41.204 39.000 -0.069 0.000 1.156 185 F HN -0.171 nan 8.300 nan 0.000 0.463 186 S N 6.598 121.691 115.700 -1.012 0.000 2.508 186 S HA 0.285 4.751 4.470 -0.008 0.000 0.182 186 S C -0.964 173.153 174.600 -0.806 0.000 0.683 186 S CA -0.630 57.042 58.200 -0.881 0.000 0.912 186 S CB -0.460 62.511 63.200 -0.381 0.000 1.441 186 S HN 0.745 nan 8.310 nan 0.000 0.414 187 L N 2.010 122.580 121.223 -1.089 0.000 2.553 187 L HA 0.332 4.667 4.340 -0.008 0.000 0.185 187 L C 1.541 178.238 176.870 -0.289 0.000 1.137 187 L CA -0.203 54.350 54.840 -0.478 0.000 0.919 187 L CB 0.104 42.026 42.059 -0.229 0.000 1.560 187 L HN 0.552 nan 8.230 nan 0.000 0.515 188 D N -0.137 120.172 120.400 -0.152 0.000 2.191 188 D HA -0.161 4.474 4.640 -0.008 0.000 0.195 188 D C 0.101 176.316 176.300 -0.142 0.000 1.003 188 D CA 1.084 55.017 54.000 -0.112 0.000 0.867 188 D CB -0.243 40.522 40.800 -0.057 0.000 0.926 188 D HN 0.095 nan 8.370 nan 0.000 0.450 189 L N 0.481 121.595 121.223 -0.182 0.000 2.492 189 L HA -0.175 4.160 4.340 -0.008 0.000 0.539 189 L C 0.126 176.916 176.870 -0.133 0.000 1.002 189 L CA 0.021 54.750 54.840 -0.185 0.000 1.255 189 L CB -0.514 41.435 42.059 -0.182 0.000 1.655 189 L HN 0.095 nan 8.230 nan 0.000 0.843 190 E N 2.413 122.531 120.200 -0.138 0.000 2.267 190 E HA 0.922 5.268 4.350 -0.008 0.000 0.258 190 E C 0.135 176.665 176.600 -0.117 0.000 1.074 190 E CA -0.322 55.996 56.400 -0.136 0.000 0.915 190 E CB 1.761 31.334 29.700 -0.211 0.000 1.186 190 E HN 0.781 nan 8.360 nan 0.000 0.439 191 A N -0.160 122.594 122.820 -0.109 0.000 2.586 191 A HA 0.428 4.743 4.320 -0.008 0.000 0.290 191 A C -1.477 176.065 177.584 -0.070 0.000 1.086 191 A CA -0.503 51.485 52.037 -0.081 0.000 0.665 191 A CB 1.676 20.639 19.000 -0.063 0.000 1.279 191 A HN 0.651 nan 8.150 nan 0.000 0.423 192 D N -0.978 119.391 120.400 -0.051 0.000 2.908 192 D HA 0.446 5.081 4.640 -0.008 0.000 0.361 192 D C 0.931 177.214 176.300 -0.028 0.000 1.416 192 D CA 1.347 55.325 54.000 -0.037 0.000 0.796 192 D CB -0.095 40.686 40.800 -0.031 0.000 1.185 192 D HN 1.757 nan 8.370 nan 0.000 0.451 193 G N 0.485 109.267 108.800 -0.030 0.000 2.336 193 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.233 193 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.233 193 G C 0.078 174.962 174.900 -0.028 0.000 1.053 193 G CA -0.035 45.049 45.100 -0.025 0.000 0.625 193 G HN 0.374 nan 8.290 nan 0.000 0.511 194 Q N 1.072 120.854 119.800 -0.031 0.000 2.340 194 Q HA 0.508 4.843 4.340 -0.008 0.000 0.268 194 Q C -2.712 173.262 176.000 -0.044 0.000 1.031 194 Q CA -1.885 53.898 55.803 -0.033 0.000 0.804 194 Q CB 2.344 31.066 28.738 -0.026 0.000 1.286 194 Q HN 0.224 nan 8.270 nan 0.000 0.448 195 P HA 0.014 nan 4.420 nan 0.000 0.269 195 P C -0.197 177.066 177.300 -0.062 0.000 1.217 195 P CA -0.035 63.026 63.100 -0.064 0.000 0.783 195 P CB 0.595 32.255 31.700 -0.066 0.000 0.898 196 L N 1.872 123.049 121.223 -0.077 0.000 2.367 196 L HA 0.121 4.456 4.340 -0.008 0.000 0.275 196 L C 0.816 177.662 176.870 -0.041 0.000 1.129 196 L CA 0.116 54.921 54.840 -0.058 0.000 0.839 196 L CB 0.266 42.284 42.059 -0.069 0.000 1.133 196 L HN 0.396 nan 8.230 nan 0.000 0.453 197 T N 4.723 119.262 114.554 -0.024 0.000 2.898 197 T HA 0.081 4.426 4.350 -0.008 0.000 0.301 197 T C -1.487 173.209 174.700 -0.008 0.000 1.049 197 T CA -1.037 61.044 62.100 -0.031 0.000 1.095 197 T CB 1.129 69.975 68.868 -0.037 0.000 0.976 197 T HN 0.454 nan 8.240 nan 0.000 0.539 198 P HA -0.147 nan 4.420 nan 0.000 0.216 198 P C 1.111 178.395 177.300 -0.025 0.000 1.157 198 P CA 1.110 64.189 63.100 -0.034 0.000 0.880 198 P CB 0.135 31.737 31.700 -0.163 0.000 0.791 199 D N -0.599 119.739 120.400 -0.103 0.000 2.097 199 D HA -0.155 4.481 4.640 -0.008 0.000 0.195 199 D C 1.875 178.172 176.300 -0.006 0.000 0.989 199 D CA 1.096 55.046 54.000 -0.083 0.000 0.827 199 D CB -0.578 40.161 40.800 -0.103 0.000 0.966 199 D HN 0.335 nan 8.370 nan 0.000 0.456 200 E N -0.674 119.535 120.200 0.016 0.000 2.204 200 E HA -0.206 4.139 4.350 -0.008 0.000 0.195 200 E C 1.835 178.506 176.600 0.119 0.000 0.990 200 E CA 0.545 56.974 56.400 0.049 0.000 0.821 200 E CB -0.126 29.589 29.700 0.025 0.000 0.750 200 E HN 0.407 nan 8.360 nan 0.000 0.477 201 Y N 1.101 121.404 120.300 0.005 0.000 2.286 201 Y HA -0.119 4.426 4.550 -0.008 0.000 0.293 201 Y C 2.036 177.982 175.900 0.076 0.000 1.124 201 Y CA 0.695 58.837 58.100 0.070 0.000 1.178 201 Y CB -0.177 38.300 38.460 0.029 0.000 1.010 201 Y HN -0.003 nan 8.280 nan 0.000 0.536 202 L N 0.175 121.301 121.223 -0.161 0.000 1.976 202 L HA -0.171 4.164 4.340 -0.008 0.000 0.209 202 L C 2.246 179.026 176.870 -0.150 0.000 1.071 202 L CA 2.788 57.472 54.840 -0.260 0.000 0.746 202 L CB -1.418 40.583 42.059 -0.098 0.000 0.890 202 L HN 0.301 nan 8.230 nan 0.000 0.432 203 T N -0.913 113.622 114.554 -0.032 0.000 2.620 203 T HA -0.356 3.989 4.350 -0.008 0.000 0.267 203 T C 1.674 176.379 174.700 0.009 0.000 1.044 203 T CA 2.383 64.489 62.100 0.009 0.000 1.161 203 T CB -0.902 67.992 68.868 0.043 0.000 0.862 203 T HN 0.561 nan 8.240 nan 0.000 0.438 204 Y N 2.052 122.294 120.300 -0.096 0.000 2.097 204 Y HA -0.171 4.374 4.550 -0.008 0.000 0.282 204 Y C 2.617 178.441 175.900 -0.128 0.000 1.152 204 Y CA 1.569 59.620 58.100 -0.081 0.000 1.136 204 Y CB -0.723 37.715 38.460 -0.037 0.000 0.975 204 Y HN 0.120 nan 8.280 nan 0.000 0.498 205 S N 0.050 115.477 115.700 -0.454 0.000 2.469 205 S HA -0.087 4.378 4.470 -0.008 0.000 0.238 205 S C 1.488 175.894 174.600 -0.324 0.000 0.998 205 S CA 1.055 58.925 58.200 -0.550 0.000 0.957 205 S CB -0.336 62.439 63.200 -0.708 0.000 0.764 205 S HN 0.330 nan 8.310 nan 0.000 0.514 206 L N 1.301 122.394 121.223 -0.217 0.000 2.585 206 L HA 0.205 4.541 4.340 -0.008 0.000 0.226 206 L C 0.875 177.707 176.870 -0.064 0.000 1.113 206 L CA 0.395 55.169 54.840 -0.110 0.000 0.876 206 L CB -0.306 41.723 42.059 -0.050 0.000 1.072 206 L HN 0.209 nan 8.230 nan 0.000 0.468 207 K N 0.980 121.329 120.400 -0.085 0.000 2.412 207 K HA 0.212 4.527 4.320 -0.008 0.000 0.281 207 K C -0.432 176.187 176.600 0.031 0.000 1.027 207 K CA -0.279 55.987 56.287 -0.034 0.000 0.989 207 K CB 0.492 32.962 32.500 -0.051 0.000 0.935 207 K HN 0.070 nan 8.250 nan 0.000 0.475 208 L N 1.682 122.938 121.223 0.055 0.000 2.466 208 L HA 0.281 4.617 4.340 -0.008 0.000 0.257 208 L C 0.312 177.211 176.870 0.050 0.000 1.189 208 L CA -1.043 53.871 54.840 0.123 0.000 0.813 208 L CB 0.037 42.143 42.059 0.078 0.000 1.118 208 L HN 0.527 nan 8.230 nan 0.000 0.471 209 K N 0.920 121.326 120.400 0.010 0.000 2.298 209 K HA 0.103 4.419 4.320 -0.008 0.000 0.280 209 K C 0.703 177.264 176.600 -0.065 0.000 1.032 209 K CA -0.141 56.064 56.287 -0.137 0.000 0.958 209 K CB 0.692 33.005 32.500 -0.312 0.000 0.978 209 K HN 0.316 nan 8.250 nan 0.000 0.472 210 K N 1.335 121.693 120.400 -0.069 0.000 2.439 210 K HA 0.018 4.334 4.320 -0.008 0.000 0.197 210 K C 1.002 177.578 176.600 -0.040 0.000 1.041 210 K CA 0.304 56.566 56.287 -0.042 0.000 0.970 210 K CB -0.237 32.241 32.500 -0.037 0.000 0.773 210 K HN 0.782 nan 8.250 nan 0.000 0.479 211 G N 0.393 109.160 108.800 -0.054 0.000 2.631 211 G HA2 0.128 4.083 3.960 -0.008 0.000 0.271 211 G HA3 0.128 4.083 3.960 -0.008 0.000 0.271 211 G C 0.323 175.205 174.900 -0.030 0.000 1.302 211 G CA -0.057 45.016 45.100 -0.045 0.000 1.002 211 G HN 0.123 nan 8.290 nan 0.000 0.519 212 T N -0.875 113.665 114.554 -0.025 0.000 3.080 212 T HA 0.204 4.550 4.350 -0.008 0.000 0.280 212 T C 1.281 175.972 174.700 -0.015 0.000 0.926 212 T CA 0.389 62.479 62.100 -0.017 0.000 0.883 212 T CB 0.091 68.950 68.868 -0.015 0.000 1.194 212 T HN 0.813 nan 8.240 nan 0.000 0.541 213 S N 1.177 116.866 115.700 -0.018 0.000 2.634 213 S HA 0.215 4.680 4.470 -0.008 0.000 0.261 213 S C 1.464 176.058 174.600 -0.010 0.000 1.271 213 S CA -0.540 57.651 58.200 -0.015 0.000 0.985 213 S CB 0.795 63.984 63.200 -0.018 0.000 0.968 213 S HN 0.066 nan 8.310 nan 0.000 0.568 214 Q N 1.158 120.954 119.800 -0.007 0.000 2.014 214 Q HA -0.210 4.126 4.340 -0.008 0.000 0.207 214 Q C 2.209 178.212 176.000 0.005 0.000 0.993 214 Q CA 2.401 58.203 55.803 -0.002 0.000 0.850 214 Q CB -0.799 27.938 28.738 -0.001 0.000 0.916 214 Q HN 0.988 nan 8.270 nan 0.000 0.417 215 K N 1.188 121.589 120.400 0.001 0.000 2.103 215 K HA -0.169 4.146 4.320 -0.008 0.000 0.207 215 K C 1.265 177.869 176.600 0.006 0.000 1.048 215 K CA 2.017 58.307 56.287 0.006 0.000 0.930 215 K CB -0.202 32.294 32.500 -0.008 0.000 0.716 215 K HN 0.084 nan 8.250 nan 0.000 0.444 216 D N 0.159 120.548 120.400 -0.018 0.000 2.224 216 D HA -0.114 4.521 4.640 -0.008 0.000 0.205 216 D C 1.504 177.826 176.300 0.037 0.000 0.965 216 D CA 1.052 55.032 54.000 -0.035 0.000 0.852 216 D CB 0.022 40.789 40.800 -0.054 0.000 0.947 216 D HN 0.436 nan 8.370 nan 0.000 0.494 217 E N 0.085 120.304 120.200 0.033 0.000 2.364 217 E HA -0.032 4.313 4.350 -0.008 0.000 0.196 217 E C 1.585 178.199 176.600 0.024 0.000 0.990 217 E CA 0.485 56.903 56.400 0.030 0.000 0.886 217 E CB -0.026 29.675 29.700 0.001 0.000 0.866 217 E HN 0.208 nan 8.360 nan 0.000 0.493 218 T N -1.805 112.772 114.554 0.039 0.000 3.155 218 T HA -0.044 4.301 4.350 -0.008 0.000 0.264 218 T C 1.346 176.078 174.700 0.054 0.000 1.160 218 T CA 0.505 62.618 62.100 0.022 0.000 1.075 218 T CB -0.275 68.612 68.868 0.032 0.000 0.921 218 T HN 0.203 nan 8.240 nan 0.000 0.533 219 F N 1.220 121.124 119.950 -0.078 0.000 2.549 219 F HA 0.339 4.861 4.527 -0.007 0.000 0.275 219 F C 1.729 177.474 175.800 -0.091 0.000 0.990 219 F CA -0.322 57.635 58.000 -0.072 0.000 1.274 219 F CB 0.300 39.268 39.000 -0.053 0.000 1.064 219 F HN -0.080 nan 8.300 nan 0.000 0.715 220 N N 1.499 120.329 118.700 0.216 0.000 2.381 220 N HA -0.081 4.654 4.740 -0.008 0.000 0.182 220 N C 1.898 177.358 175.510 -0.083 0.000 1.025 220 N CA 1.196 54.303 53.050 0.094 0.000 0.888 220 N CB -0.410 38.141 38.487 0.106 0.000 0.965 220 N HN 0.366 nan 8.380 nan 0.000 0.438 221 L N 1.435 122.561 121.223 -0.161 0.000 1.956 221 L HA -0.169 4.167 4.340 -0.008 0.000 0.216 221 L C -0.410 176.222 176.870 -0.396 0.000 1.073 221 L CA 1.675 56.339 54.840 -0.293 0.000 0.762 221 L CB -1.862 39.944 42.059 -0.420 0.000 0.889 221 L HN 0.162 nan 8.230 nan 0.000 0.433 222 P HA -0.190 nan 4.420 nan 0.000 0.215 222 P C 1.400 178.642 177.300 -0.098 0.000 1.157 222 P CA 1.617 64.543 63.100 -0.289 0.000 0.874 222 P CB -0.108 31.457 31.700 -0.224 0.000 0.790 223 R N -0.566 119.848 120.500 -0.144 0.000 2.105 223 R HA -0.054 4.281 4.340 -0.008 0.000 0.239 223 R C 2.650 178.933 176.300 -0.029 0.000 1.135 223 R CA 1.062 57.115 56.100 -0.078 0.000 0.967 223 R CB -1.309 28.931 30.300 -0.100 0.000 0.861 223 R HN 0.215 nan 8.270 nan 0.000 0.442 224 L N -0.685 120.515 121.223 -0.038 0.000 2.027 224 L HA -0.224 4.111 4.340 -0.008 0.000 0.206 224 L C 2.630 179.502 176.870 0.004 0.000 1.074 224 L CA 1.253 56.080 54.840 -0.023 0.000 0.745 224 L CB -0.552 41.487 42.059 -0.034 0.000 0.898 224 L HN 0.405 nan 8.230 nan 0.000 0.433 225 C N 0.392 119.734 119.300 0.071 0.000 2.410 225 C HA -0.142 4.313 4.460 -0.008 0.000 0.281 225 C C 2.674 177.775 174.990 0.185 0.000 1.318 225 C CA 0.307 59.449 59.018 0.205 0.000 1.776 225 C CB -0.747 27.256 27.740 0.438 0.000 1.942 225 C HN 0.432 nan 8.230 nan 0.000 0.508 226 I N 0.663 121.315 120.570 0.135 0.000 2.546 226 I HA -0.039 4.126 4.170 -0.008 0.000 0.255 226 I C 2.663 178.843 176.117 0.105 0.000 1.163 226 I CA 1.223 62.620 61.300 0.162 0.000 1.457 226 I CB -1.199 36.836 38.000 0.057 0.000 1.092 226 I HN 0.462 nan 8.210 nan 0.000 0.434 227 R N 0.937 121.455 120.500 0.029 0.000 2.062 227 R HA -0.132 4.203 4.340 -0.008 0.000 0.226 227 R C 2.266 178.522 176.300 -0.074 0.000 1.125 227 R CA 0.976 57.075 56.100 -0.001 0.000 0.966 227 R CB -0.229 30.062 30.300 -0.016 0.000 0.861 227 R HN 0.061 nan 8.270 nan 0.000 0.433 228 K N 0.451 120.745 120.400 -0.176 0.000 2.026 228 K HA -0.094 4.221 4.320 -0.008 0.000 0.208 228 K C 1.477 177.770 176.600 -0.511 0.000 1.048 228 K CA 1.623 57.686 56.287 -0.373 0.000 0.929 228 K CB -0.136 32.032 32.500 -0.554 0.000 0.713 228 K HN 0.014 nan 8.250 nan 0.000 0.439 229 F N -1.195 118.512 119.950 -0.404 0.000 2.530 229 F HA 0.242 4.764 4.527 -0.007 0.000 0.292 229 F C 0.244 175.467 175.800 -0.961 0.000 1.109 229 F CA 0.225 57.709 58.000 -0.859 0.000 1.450 229 F CB 0.230 38.419 39.000 -1.351 0.000 1.114 229 F HN -0.182 nan 8.300 nan 0.000 0.560 230 F N 0.546 120.430 119.950 -0.110 0.000 2.371 230 F HA 0.345 4.868 4.527 -0.008 0.000 0.343 230 F C -1.914 173.894 175.800 0.014 0.000 1.150 230 F CA -2.071 55.906 58.000 -0.038 0.000 1.220 230 F CB 0.528 39.422 39.000 -0.176 0.000 1.475 230 F HN -0.190 nan 8.300 nan 0.000 0.521 231 P HA -0.146 nan 4.420 nan 0.000 0.216 231 P C 0.215 177.621 177.300 0.176 0.000 1.153 231 P CA 1.058 64.229 63.100 0.119 0.000 0.844 231 P CB 0.295 32.040 31.700 0.076 0.000 0.787 232 K N 1.286 121.828 120.400 0.238 0.000 2.257 232 K HA 0.149 4.465 4.320 -0.008 0.000 0.270 232 K C -0.197 176.614 176.600 0.352 0.000 1.098 232 K CA -0.452 55.989 56.287 0.258 0.000 0.943 232 K CB -0.109 32.536 32.500 0.242 0.000 1.316 232 K HN 0.068 nan 8.250 nan 0.000 0.447 233 K N 2.310 122.900 120.400 0.317 0.000 2.221 233 K HA 0.435 4.751 4.320 -0.008 0.000 0.258 233 K C -0.932 175.785 176.600 0.196 0.000 0.944 233 K CA -1.157 55.366 56.287 0.392 0.000 0.823 233 K CB 2.035 34.815 32.500 0.466 0.000 1.113 233 K HN 0.007 nan 8.250 nan 0.000 0.431 234 K N 1.437 121.884 120.400 0.080 0.000 2.435 234 K HA 0.496 4.812 4.320 -0.008 0.000 0.251 234 K C -1.922 174.512 176.600 -0.277 0.000 0.954 234 K CA -0.627 55.562 56.287 -0.163 0.000 0.820 234 K CB 2.211 34.547 32.500 -0.274 0.000 1.292 234 K HN 0.836 nan 8.250 nan 0.000 0.436 235 C N 4.159 123.176 119.300 -0.471 0.000 2.547 235 C HA 0.779 5.235 4.460 -0.008 0.000 0.313 235 C C -1.685 172.867 174.990 -0.730 0.000 1.191 235 C CA -0.642 58.133 59.018 -0.405 0.000 1.474 235 C CB -0.156 27.454 27.740 -0.216 0.000 2.081 235 C HN 0.740 nan 8.230 nan 0.000 0.476 236 F N 3.943 123.713 119.950 -0.299 0.000 2.565 236 F HA 0.650 5.173 4.527 -0.008 0.000 0.313 236 F C -0.071 175.339 175.800 -0.650 0.000 1.091 236 F CA -0.734 56.976 58.000 -0.483 0.000 0.915 236 F CB 2.000 40.625 39.000 -0.624 0.000 1.208 236 F HN 0.307 nan 8.300 nan 0.000 0.453 237 V N 3.183 122.865 119.914 -0.387 0.000 2.459 237 V HA 0.465 4.581 4.120 -0.008 0.000 0.295 237 V C -0.757 175.152 176.094 -0.309 0.000 1.029 237 V CA -1.002 61.137 62.300 -0.269 0.000 0.874 237 V CB 1.623 33.432 31.823 -0.022 0.000 0.985 237 V HN 0.558 nan 8.190 nan 0.000 0.438 238 F N 1.565 121.605 119.950 0.151 0.000 2.493 238 F HA 0.440 4.962 4.527 -0.008 0.000 0.329 238 F C 0.365 176.273 175.800 0.181 0.000 1.126 238 F CA -1.040 57.060 58.000 0.167 0.000 0.937 238 F CB 1.671 40.785 39.000 0.191 0.000 1.146 238 F HN 0.430 nan 8.300 nan 0.000 0.442 239 D N 3.057 123.679 120.400 0.370 0.000 2.443 239 D HA 0.014 4.649 4.640 -0.008 0.000 0.239 239 D C 0.342 176.744 176.300 0.169 0.000 1.136 239 D CA -0.146 53.976 54.000 0.203 0.000 0.879 239 D CB 0.730 41.619 40.800 0.149 0.000 1.195 239 D HN 0.515 nan 8.370 nan 0.000 0.443 240 R N 2.240 122.763 120.500 0.038 0.000 2.583 240 R HA 0.089 4.425 4.340 -0.008 0.000 0.274 240 R C -2.390 173.755 176.300 -0.258 0.000 0.998 240 R CA -0.923 55.134 56.100 -0.073 0.000 1.081 240 R CB -0.438 29.826 30.300 -0.061 0.000 0.940 240 R HN 0.135 nan 8.270 nan 0.000 0.413 241 P HA 0.079 nan 4.420 nan 0.000 0.277 241 P C -0.622 176.418 177.300 -0.433 0.000 1.354 241 P CA -0.287 62.298 63.100 -0.857 0.000 0.891 241 P CB 1.012 32.006 31.700 -1.176 0.000 1.058 242 V N 6.219 125.918 119.914 -0.358 0.000 2.383 242 V HA 0.272 4.387 4.120 -0.008 0.000 0.275 242 V C 0.573 176.485 176.094 -0.303 0.000 1.036 242 V CA -0.143 61.961 62.300 -0.326 0.000 0.889 242 V CB 0.180 31.868 31.823 -0.225 0.000 0.985 242 V HN 0.698 nan 8.190 nan 0.000 0.459 243 H N 3.024 121.936 119.070 -0.262 0.000 2.864 243 H HA 0.716 5.268 4.556 -0.007 0.000 0.354 243 H C -0.426 174.813 175.328 -0.148 0.000 1.208 243 H CA -1.330 54.568 56.048 -0.250 0.000 1.191 243 H CB 0.966 30.517 29.762 -0.351 0.000 1.889 243 H HN 0.396 nan 8.280 nan 0.000 0.574 244 R N 1.372 121.891 120.500 0.031 0.000 2.316 244 R HA 0.179 4.515 4.340 -0.008 0.000 0.314 244 R C -0.197 176.152 176.300 0.082 0.000 1.069 244 R CA -0.861 55.243 56.100 0.008 0.000 0.959 244 R CB 0.489 30.791 30.300 0.002 0.000 0.987 244 R HN 0.554 nan 8.270 nan 0.000 0.446 245 R N 2.660 123.170 120.500 0.016 0.000 3.463 245 R HA -0.250 4.085 4.340 -0.008 0.000 0.150 245 R C -0.407 175.948 176.300 0.092 0.000 0.738 245 R CA 0.928 57.049 56.100 0.036 0.000 0.847 245 R CB -0.055 30.247 30.300 0.004 0.000 1.077 245 R HN 0.552 nan 8.270 nan 0.000 0.301 246 K N 4.704 125.175 120.400 0.118 0.000 2.412 246 K HA -0.017 4.299 4.320 -0.008 0.000 0.284 246 K C 0.250 176.878 176.600 0.047 0.000 1.046 246 K CA 0.037 56.380 56.287 0.094 0.000 0.999 246 K CB 0.312 32.874 32.500 0.102 0.000 0.941 246 K HN 0.632 nan 8.250 nan 0.000 0.474 247 L N 4.565 125.808 121.223 0.034 0.000 2.737 247 L HA 0.119 4.455 4.340 -0.008 0.000 0.236 247 L C 0.678 177.558 176.870 0.017 0.000 1.219 247 L CA 0.103 54.956 54.840 0.021 0.000 1.021 247 L CB -0.292 41.777 42.059 0.017 0.000 1.291 247 L HN 0.977 nan 8.230 nan 0.000 0.470 248 A N 0.830 123.661 122.820 0.019 0.000 2.665 248 A HA -0.268 4.048 4.320 -0.008 0.000 0.301 248 A C 1.899 179.489 177.584 0.010 0.000 1.509 248 A CA 1.442 53.488 52.037 0.014 0.000 0.789 248 A CB -1.145 17.862 19.000 0.012 0.000 1.024 248 A HN 0.757 nan 8.150 nan 0.000 0.460 249 Q N -0.290 119.516 119.800 0.010 0.000 2.398 249 Q HA 0.262 4.597 4.340 -0.008 0.000 0.204 249 Q C 1.013 177.015 176.000 0.004 0.000 0.932 249 Q CA 0.897 56.705 55.803 0.008 0.000 0.916 249 Q CB -0.379 28.365 28.738 0.009 0.000 1.024 249 Q HN 1.473 nan 8.270 nan 0.000 0.504 250 L N 0.504 121.727 121.223 0.001 0.000 3.865 250 L HA -0.228 4.108 4.340 -0.008 0.000 0.408 250 L C -0.315 176.548 176.870 -0.011 0.000 1.209 250 L CA 0.716 55.552 54.840 -0.006 0.000 0.940 250 L CB -2.166 39.891 42.059 -0.003 0.000 1.971 250 L HN 0.203 nan 8.230 nan 0.000 0.899 251 E N -0.860 119.336 120.200 -0.007 0.000 2.421 251 E HA 0.575 4.920 4.350 -0.008 0.000 0.265 251 E C -0.390 176.213 176.600 0.006 0.000 0.990 251 E CA -0.964 55.434 56.400 -0.004 0.000 0.874 251 E CB 1.013 30.716 29.700 0.005 0.000 1.646 251 E HN 0.057 nan 8.360 nan 0.000 0.451 252 K N 0.479 120.892 120.400 0.022 0.000 2.285 252 K HA 0.294 4.609 4.320 -0.008 0.000 0.255 252 K C -0.331 176.311 176.600 0.070 0.000 1.000 252 K CA 0.282 56.603 56.287 0.056 0.000 0.887 252 K CB 0.209 32.751 32.500 0.070 0.000 0.997 252 K HN 0.302 nan 8.250 nan 0.000 0.510 253 L N 1.078 122.374 121.223 0.122 0.000 2.424 253 L HA 0.276 4.612 4.340 -0.008 0.000 0.258 253 L C -0.111 176.826 176.870 0.113 0.000 0.995 253 L CA -1.077 53.811 54.840 0.082 0.000 0.821 253 L CB 2.079 44.143 42.059 0.009 0.000 1.383 253 L HN 0.540 nan 8.230 nan 0.000 0.410 254 Q N 0.245 120.085 119.800 0.067 0.000 2.199 254 Q HA 0.213 4.548 4.340 -0.008 0.000 0.232 254 Q C -0.438 175.600 176.000 0.063 0.000 0.969 254 Q CA -0.873 54.979 55.803 0.082 0.000 0.925 254 Q CB 1.443 30.215 28.738 0.057 0.000 1.198 254 Q HN 0.494 nan 8.270 nan 0.000 0.494 255 D N 1.097 121.551 120.400 0.090 0.000 2.123 255 D HA -0.164 4.471 4.640 -0.008 0.000 0.196 255 D C 1.428 177.747 176.300 0.031 0.000 0.992 255 D CA 1.484 55.535 54.000 0.086 0.000 0.833 255 D CB 0.148 41.005 40.800 0.095 0.000 0.954 255 D HN 0.510 nan 8.370 nan 0.000 0.455 256 E N 0.596 120.808 120.200 0.021 0.000 2.204 256 E HA -0.107 4.238 4.350 -0.008 0.000 0.195 256 E C 1.578 178.171 176.600 -0.010 0.000 0.990 256 E CA 0.618 57.022 56.400 0.007 0.000 0.821 256 E CB -0.135 29.571 29.700 0.009 0.000 0.750 256 E HN 0.457 nan 8.360 nan 0.000 0.477 257 E N -0.203 119.984 120.200 -0.021 0.000 2.502 257 E HA 0.061 4.407 4.350 -0.008 0.000 0.194 257 E C 0.195 176.747 176.600 -0.080 0.000 1.062 257 E CA 0.016 56.393 56.400 -0.039 0.000 0.867 257 E CB 0.238 29.918 29.700 -0.034 0.000 0.888 257 E HN 0.224 nan 8.360 nan 0.000 0.510 258 L N 0.474 121.634 121.223 -0.105 0.000 2.376 258 L HA 0.262 4.597 4.340 -0.008 0.000 0.267 258 L C 0.264 177.084 176.870 -0.084 0.000 1.035 258 L CA -1.157 53.577 54.840 -0.176 0.000 0.800 258 L CB 0.671 42.581 42.059 -0.248 0.000 1.290 258 L HN -0.163 nan 8.230 nan 0.000 0.462 259 D N 0.693 121.037 120.400 -0.094 0.000 2.434 259 D HA 0.039 4.675 4.640 -0.008 0.000 0.252 259 D C -1.758 174.577 176.300 0.059 0.000 1.185 259 D CA -1.125 52.862 54.000 -0.021 0.000 0.886 259 D CB 1.196 41.977 40.800 -0.032 0.000 1.148 259 D HN 0.129 nan 8.370 nan 0.000 0.483 260 P HA -0.161 nan 4.420 nan 0.000 0.216 260 P C 0.956 178.288 177.300 0.052 0.000 1.153 260 P CA 1.013 64.135 63.100 0.036 0.000 0.858 260 P CB 0.264 31.974 31.700 0.017 0.000 0.789 261 E N -1.338 118.902 120.200 0.066 0.000 2.072 261 E HA -0.153 4.192 4.350 -0.008 0.000 0.191 261 E C 1.895 178.563 176.600 0.114 0.000 0.985 261 E CA 0.839 57.286 56.400 0.078 0.000 0.801 261 E CB -1.108 28.636 29.700 0.073 0.000 0.750 261 E HN 0.273 nan 8.360 nan 0.000 0.452 262 F N 1.802 121.746 119.950 -0.010 0.000 2.120 262 F HA -0.244 4.279 4.527 -0.008 0.000 0.300 262 F C 2.187 177.967 175.800 -0.034 0.000 1.095 262 F CA 1.130 59.111 58.000 -0.031 0.000 1.249 262 F CB -0.282 38.652 39.000 -0.109 0.000 0.995 262 F HN -0.202 nan 8.300 nan 0.000 0.480 263 V N 0.101 119.980 119.914 -0.058 0.000 2.295 263 V HA -0.314 3.801 4.120 -0.008 0.000 0.246 263 V C 2.380 178.409 176.094 -0.109 0.000 1.049 263 V CA 2.167 64.413 62.300 -0.091 0.000 1.024 263 V CB -0.808 31.040 31.823 0.042 0.000 0.648 263 V HN 0.350 nan 8.190 nan 0.000 0.447 264 Q N -0.344 119.430 119.800 -0.044 0.000 2.084 264 Q HA -0.186 4.149 4.340 -0.008 0.000 0.202 264 Q C 2.314 178.307 176.000 -0.011 0.000 0.978 264 Q CA 1.683 57.477 55.803 -0.015 0.000 0.844 264 Q CB -0.338 28.412 28.738 0.020 0.000 0.898 264 Q HN 0.586 nan 8.270 nan 0.000 0.426 265 Q N -0.691 119.109 119.800 -0.000 0.000 2.077 265 Q HA -0.141 4.194 4.340 -0.008 0.000 0.206 265 Q C 2.095 178.130 176.000 0.058 0.000 0.989 265 Q CA 1.892 57.777 55.803 0.136 0.000 0.853 265 Q CB -0.342 28.579 28.738 0.306 0.000 0.907 265 Q HN 0.334 nan 8.270 nan 0.000 0.418 266 V N 0.754 120.456 119.914 -0.353 0.000 2.667 266 V HA -0.150 3.966 4.120 -0.008 0.000 0.252 266 V C 2.261 178.258 176.094 -0.161 0.000 1.065 266 V CA 1.405 63.454 62.300 -0.418 0.000 1.083 266 V CB -0.831 30.635 31.823 -0.595 0.000 0.692 266 V HN 0.295 nan 8.190 nan 0.000 0.468 267 A N 0.033 122.770 122.820 -0.138 0.000 1.968 267 A HA -0.171 4.144 4.320 -0.008 0.000 0.217 267 A C 1.895 179.426 177.584 -0.087 0.000 1.169 267 A CA 1.732 53.702 52.037 -0.110 0.000 0.638 267 A CB -0.460 18.500 19.000 -0.066 0.000 0.812 267 A HN 0.506 nan 8.150 nan 0.000 0.446 268 D N -1.272 119.115 120.400 -0.022 0.000 2.183 268 D HA -0.047 4.588 4.640 -0.008 0.000 0.203 268 D C 1.469 177.751 176.300 -0.030 0.000 0.969 268 D CA 0.968 54.986 54.000 0.030 0.000 0.842 268 D CB -0.233 40.638 40.800 0.118 0.000 0.957 268 D HN 0.476 nan 8.370 nan 0.000 0.484 269 F N 1.019 120.772 119.950 -0.327 0.000 2.051 269 F HA -0.227 4.296 4.527 -0.008 0.000 0.296 269 F C 2.080 177.617 175.800 -0.438 0.000 1.122 269 F CA 1.161 58.750 58.000 -0.686 0.000 1.201 269 F CB -0.751 37.883 39.000 -0.611 0.000 0.978 269 F HN -0.004 nan 8.300 nan 0.000 0.472 270 C N 0.062 118.903 119.300 -0.765 0.000 2.376 270 C HA -0.249 4.206 4.460 -0.008 0.000 0.275 270 C C 3.237 177.588 174.990 -1.065 0.000 1.200 270 C CA 1.816 60.166 59.018 -1.113 0.000 1.756 270 C CB -1.627 25.622 27.740 -0.818 0.000 2.050 270 C HN 0.753 nan 8.230 nan 0.000 0.460 271 S N -0.987 114.413 115.700 -0.500 0.000 2.380 271 S HA -0.274 4.192 4.470 -0.008 0.000 0.229 271 S C 1.708 176.243 174.600 -0.108 0.000 1.043 271 S CA 2.123 60.213 58.200 -0.182 0.000 1.038 271 S CB -0.574 62.609 63.200 -0.029 0.000 0.872 271 S HN 0.690 nan 8.310 nan 0.000 0.456 272 Y N 1.930 122.090 120.300 -0.232 0.000 2.114 272 Y HA -0.106 4.440 4.550 -0.008 0.000 0.284 272 Y C 2.063 177.879 175.900 -0.140 0.000 1.143 272 Y CA 1.930 59.977 58.100 -0.088 0.000 1.135 272 Y CB -0.428 38.087 38.460 0.092 0.000 0.980 272 Y HN 0.242 nan 8.280 nan 0.000 0.499 273 I N -0.039 120.329 120.570 -0.337 0.000 2.163 273 I HA -0.353 3.812 4.170 -0.008 0.000 0.243 273 I C 2.345 178.406 176.117 -0.093 0.000 1.085 273 I CA 1.775 62.879 61.300 -0.327 0.000 1.347 273 I CB -1.607 36.079 38.000 -0.524 0.000 1.044 273 I HN 0.302 nan 8.210 nan 0.000 0.408 274 F N 0.742 120.597 119.950 -0.158 0.000 2.494 274 F HA -0.127 4.396 4.527 -0.008 0.000 0.298 274 F C 2.009 177.840 175.800 0.051 0.000 1.106 274 F CA 0.279 58.259 58.000 -0.033 0.000 1.452 274 F CB -0.087 38.850 39.000 -0.105 0.000 1.085 274 F HN 0.088 nan 8.300 nan 0.000 0.569 275 S N -1.736 114.010 115.700 0.076 0.000 2.649 275 S HA 0.122 4.587 4.470 -0.008 0.000 0.246 275 S C 0.951 175.480 174.600 -0.120 0.000 1.057 275 S CA -0.341 57.854 58.200 -0.008 0.000 1.051 275 S CB 0.245 63.445 63.200 0.000 0.000 1.018 275 S HN 0.313 nan 8.310 nan 0.000 0.569 276 N N 0.767 119.320 118.700 -0.245 0.000 2.129 276 N HA 0.170 4.905 4.740 -0.008 0.000 0.222 276 N C -0.638 174.762 175.510 -0.184 0.000 1.303 276 N CA 0.110 52.976 53.050 -0.306 0.000 0.897 276 N CB 0.873 38.945 38.487 -0.692 0.000 1.093 276 N HN 0.022 nan 8.380 nan 0.000 0.501 277 S N 2.427 118.061 115.700 -0.109 0.000 2.405 277 S HA 0.193 4.658 4.470 -0.008 0.000 0.291 277 S C 0.525 175.146 174.600 0.035 0.000 1.137 277 S CA -0.266 57.941 58.200 0.011 0.000 1.061 277 S CB 0.802 64.047 63.200 0.074 0.000 1.001 277 S HN 0.026 nan 8.310 nan 0.000 0.507 278 K N 2.113 122.536 120.400 0.039 0.000 2.149 278 K HA 0.182 4.497 4.320 -0.008 0.000 0.245 278 K C 0.615 177.257 176.600 0.069 0.000 1.024 278 K CA -0.139 56.167 56.287 0.033 0.000 0.899 278 K CB 0.155 32.682 32.500 0.047 0.000 1.038 278 K HN 0.409 nan 8.250 nan 0.000 0.496 279 T N 1.498 116.097 114.554 0.076 0.000 2.918 279 T HA 0.031 4.376 4.350 -0.008 0.000 0.302 279 T C 0.420 175.187 174.700 0.113 0.000 1.045 279 T CA -0.353 61.825 62.100 0.130 0.000 1.114 279 T CB 0.522 69.501 68.868 0.184 0.000 0.965 279 T HN 0.224 nan 8.240 nan 0.000 0.540 280 K N 2.906 123.376 120.400 0.117 0.000 2.383 280 K HA 0.237 4.552 4.320 -0.008 0.000 0.286 280 K C 0.206 176.861 176.600 0.091 0.000 1.051 280 K CA -0.165 56.187 56.287 0.107 0.000 0.974 280 K CB -0.141 32.427 32.500 0.113 0.000 0.968 280 K HN 0.805 nan 8.250 nan 0.000 0.475 281 T N 1.705 116.314 114.554 0.092 0.000 2.932 281 T HA 0.547 4.892 4.350 -0.008 0.000 0.289 281 T C 0.135 174.885 174.700 0.083 0.000 1.039 281 T CA -1.066 61.080 62.100 0.076 0.000 1.024 281 T CB 0.887 69.796 68.868 0.069 0.000 1.090 281 T HN 0.369 nan 8.240 nan 0.000 0.496 282 L N 1.342 122.598 121.223 0.054 0.000 0.000 282 L HA 0.327 4.662 4.340 -0.008 0.000 0.000 282 L C 2.346 179.229 176.870 0.021 0.000 0.000 282 L CA -0.575 54.287 54.840 0.037 0.000 0.000 282 L CB 1.086 43.151 42.059 0.010 0.000 0.000 282 L HN 1.094 nan 8.230 nan 0.000 0.000 283 S N 0.065 115.756 115.700 -0.015 0.000 2.427 283 S HA -0.243 4.222 4.470 -0.008 0.000 0.261 283 S C 1.246 175.841 174.600 -0.008 0.000 1.091 283 S CA 1.424 59.601 58.200 -0.037 0.000 1.251 283 S CB -1.490 61.676 63.200 -0.055 0.000 1.160 283 S HN 0.845 nan 8.310 nan 0.000 0.436 284 G N 0.585 109.384 108.800 -0.001 0.000 2.913 284 G HA2 0.428 4.384 3.960 -0.008 0.000 0.145 284 G HA3 0.428 4.384 3.960 -0.008 0.000 0.145 284 G C 0.841 175.751 174.900 0.018 0.000 1.801 284 G CA 0.096 45.201 45.100 0.008 0.000 1.033 284 G HN 1.027 nan 8.290 nan 0.000 0.495 285 G N -0.757 108.054 108.800 0.018 0.000 3.774 285 G HA2 0.424 4.379 3.960 -0.008 0.000 0.287 285 G HA3 0.424 4.379 3.960 -0.008 0.000 0.287 285 G C 0.112 175.025 174.900 0.022 0.000 1.030 285 G CA -0.394 44.720 45.100 0.023 0.000 0.824 285 G HN 0.358 nan 8.290 nan 0.000 0.518 286 I N 1.569 122.149 120.570 0.018 0.000 2.396 286 I HA 0.127 4.292 4.170 -0.008 0.000 0.289 286 I C 0.143 176.273 176.117 0.021 0.000 1.056 286 I CA -0.329 60.979 61.300 0.013 0.000 1.365 286 I CB 1.181 39.183 38.000 0.004 0.000 1.407 286 I HN 0.150 nan 8.210 nan 0.000 0.509 287 Q N 5.018 124.829 119.800 0.018 0.000 2.314 287 Q HA 0.316 4.651 4.340 -0.008 0.000 0.258 287 Q C -0.595 175.413 176.000 0.013 0.000 0.954 287 Q CA -0.629 55.188 55.803 0.024 0.000 0.890 287 Q CB 1.606 30.353 28.738 0.015 0.000 1.210 287 Q HN 0.417 nan 8.270 nan 0.000 0.410 288 V N 4.219 124.150 119.914 0.029 0.000 2.572 288 V HA 0.039 4.154 4.120 -0.008 0.000 0.291 288 V C 0.390 176.489 176.094 0.009 0.000 1.039 288 V CA -0.052 62.263 62.300 0.025 0.000 1.055 288 V CB 0.200 32.053 31.823 0.050 0.000 0.969 288 V HN 0.888 nan 8.190 nan 0.000 0.482 289 N N 4.126 122.823 118.700 -0.005 0.000 3.100 289 N HA 0.396 5.131 4.740 -0.008 0.000 0.344 289 N C 1.163 176.669 175.510 -0.008 0.000 1.413 289 N CA -0.019 53.021 53.050 -0.015 0.000 0.752 289 N CB 0.768 39.235 38.487 -0.033 0.000 1.519 289 N HN 0.430 nan 8.380 nan 0.000 0.620 290 G N 0.402 109.193 108.800 -0.016 0.000 2.628 290 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.217 290 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.217 290 G C -0.997 173.892 174.900 -0.017 0.000 1.240 290 G CA 1.420 46.511 45.100 -0.015 0.000 0.792 290 G HN 0.530 nan 8.290 nan 0.000 0.593 291 P HA -0.033 nan 4.420 nan 0.000 0.217 291 P C 1.882 179.165 177.300 -0.029 0.000 1.150 291 P CA 1.032 64.115 63.100 -0.027 0.000 0.832 291 P CB -0.003 31.679 31.700 -0.029 0.000 0.787 292 R N -0.674 119.812 120.500 -0.024 0.000 2.091 292 R HA -0.085 4.250 4.340 -0.008 0.000 0.238 292 R C 2.155 178.443 176.300 -0.020 0.000 1.136 292 R CA 1.061 57.147 56.100 -0.024 0.000 0.959 292 R CB -1.807 28.485 30.300 -0.013 0.000 0.856 292 R HN 0.169 nan 8.270 nan 0.000 0.437 293 L N 0.842 122.064 121.223 -0.001 0.000 2.109 293 L HA -0.055 4.280 4.340 -0.008 0.000 0.207 293 L C 2.134 179.003 176.870 -0.002 0.000 1.086 293 L CA 1.743 56.594 54.840 0.017 0.000 0.760 293 L CB -0.480 41.603 42.059 0.041 0.000 0.910 293 L HN 0.281 nan 8.230 nan 0.000 0.437 294 E N -1.271 118.921 120.200 -0.015 0.000 2.077 294 E HA -0.245 4.100 4.350 -0.008 0.000 0.193 294 E C 2.209 178.778 176.600 -0.051 0.000 0.989 294 E CA 1.387 57.771 56.400 -0.027 0.000 0.800 294 E CB -0.071 29.612 29.700 -0.029 0.000 0.746 294 E HN 0.505 nan 8.360 nan 0.000 0.452 295 S N 0.023 115.684 115.700 -0.065 0.000 2.382 295 S HA -0.090 4.376 4.470 -0.008 0.000 0.228 295 S C 2.002 176.505 174.600 -0.162 0.000 1.027 295 S CA 0.767 58.909 58.200 -0.097 0.000 0.991 295 S CB -0.125 63.022 63.200 -0.089 0.000 0.823 295 S HN 0.262 nan 8.310 nan 0.000 0.469 296 L N 0.668 121.787 121.223 -0.173 0.000 2.056 296 L HA -0.058 4.278 4.340 -0.008 0.000 0.207 296 L C 2.373 179.073 176.870 -0.284 0.000 1.078 296 L CA 0.822 55.458 54.840 -0.340 0.000 0.749 296 L CB -0.554 41.404 42.059 -0.169 0.000 0.901 296 L HN 0.198 nan 8.230 nan 0.000 0.433 297 V N 0.239 120.118 119.914 -0.060 0.000 2.287 297 V HA -0.317 3.798 4.120 -0.008 0.000 0.248 297 V C 2.372 178.449 176.094 -0.028 0.000 1.053 297 V CA 1.802 64.115 62.300 0.021 0.000 1.027 297 V CB -0.447 31.391 31.823 0.026 0.000 0.646 297 V HN 0.362 nan 8.190 nan 0.000 0.447 298 L N -0.480 120.699 121.223 -0.074 0.000 2.141 298 L HA -0.147 4.188 4.340 -0.008 0.000 0.209 298 L C 2.549 179.353 176.870 -0.110 0.000 1.094 298 L CA 1.685 56.478 54.840 -0.078 0.000 0.763 298 L CB -0.864 41.149 42.059 -0.076 0.000 0.908 298 L HN 0.369 nan 8.230 nan 0.000 0.437 299 T N -1.485 112.947 114.554 -0.204 0.000 2.812 299 T HA -0.138 4.207 4.350 -0.008 0.000 0.264 299 T C 1.688 176.283 174.700 -0.175 0.000 1.042 299 T CA 1.264 63.205 62.100 -0.265 0.000 1.140 299 T CB -0.207 68.379 68.868 -0.469 0.000 0.870 299 T HN 0.303 nan 8.240 nan 0.000 0.445 300 Y N 0.474 120.752 120.300 -0.036 0.000 2.269 300 Y HA -0.017 4.529 4.550 -0.007 0.000 0.294 300 Y C 2.669 178.536 175.900 -0.056 0.000 1.120 300 Y CA -0.034 58.045 58.100 -0.035 0.000 1.159 300 Y CB -0.249 38.209 38.460 -0.004 0.000 1.024 300 Y HN -0.056 nan 8.280 nan 0.000 0.532 301 V N 0.555 120.529 119.914 0.099 0.000 2.332 301 V HA -0.336 3.779 4.120 -0.008 0.000 0.248 301 V C 1.889 177.957 176.094 -0.043 0.000 1.055 301 V CA 2.261 64.568 62.300 0.012 0.000 1.038 301 V CB -0.790 31.035 31.823 0.003 0.000 0.651 301 V HN 0.439 nan 8.190 nan 0.000 0.450 302 N N 0.412 119.088 118.700 -0.040 0.000 2.104 302 N HA -0.165 4.570 4.740 -0.008 0.000 0.190 302 N C 1.749 177.217 175.510 -0.070 0.000 1.024 302 N CA 1.661 54.675 53.050 -0.059 0.000 0.853 302 N CB -0.320 38.132 38.487 -0.059 0.000 1.008 302 N HN 0.431 nan 8.380 nan 0.000 0.424 303 A N 0.331 123.124 122.820 -0.046 0.000 1.877 303 A HA -0.062 4.254 4.320 -0.008 0.000 0.216 303 A C 2.258 179.756 177.584 -0.144 0.000 1.186 303 A CA 1.205 53.211 52.037 -0.052 0.000 0.620 303 A CB -0.765 18.253 19.000 0.030 0.000 0.822 303 A HN 0.381 nan 8.150 nan 0.000 0.443 304 I N -0.763 119.678 120.570 -0.214 0.000 2.142 304 I HA -0.169 3.997 4.170 -0.008 0.000 0.240 304 I C 1.837 177.696 176.117 -0.431 0.000 1.078 304 I CA 1.429 62.428 61.300 -0.502 0.000 1.343 304 I CB -0.235 37.413 38.000 -0.587 0.000 1.046 304 I HN 0.155 nan 8.210 nan 0.000 0.405 305 S N -0.107 115.431 115.700 -0.271 0.000 2.859 305 S HA 0.054 4.519 4.470 -0.008 0.000 0.245 305 S C 1.589 176.107 174.600 -0.137 0.000 1.008 305 S CA 0.113 58.196 58.200 -0.196 0.000 1.089 305 S CB -0.272 62.845 63.200 -0.138 0.000 0.798 305 S HN 0.272 nan 8.310 nan 0.000 0.477 306 S N 0.282 115.897 115.700 -0.142 0.000 2.503 306 S HA 0.269 4.734 4.470 -0.008 0.000 0.217 306 S C 1.755 176.305 174.600 -0.083 0.000 0.999 306 S CA 0.942 59.084 58.200 -0.097 0.000 0.914 306 S CB -0.132 63.017 63.200 -0.085 0.000 0.782 306 S HN 0.791 nan 8.310 nan 0.000 0.520 307 G N 1.315 110.054 108.800 -0.101 0.000 2.302 307 G HA2 -0.386 3.569 3.960 -0.008 0.000 0.263 307 G HA3 -0.386 3.569 3.960 -0.008 0.000 0.263 307 G C 0.628 175.499 174.900 -0.048 0.000 0.995 307 G CA 0.988 46.046 45.100 -0.070 0.000 0.622 307 G HN 0.553 nan 8.290 nan 0.000 0.538 308 D N 0.402 120.770 120.400 -0.052 0.000 2.088 308 D HA -0.010 4.625 4.640 -0.008 0.000 0.191 308 D C 1.658 177.944 176.300 -0.023 0.000 0.992 308 D CA 1.489 55.468 54.000 -0.035 0.000 0.831 308 D CB -0.324 40.453 40.800 -0.039 0.000 0.973 308 D HN 1.030 nan 8.370 nan 0.000 0.447 309 L N -0.269 120.938 121.223 -0.027 0.000 3.826 309 L HA -0.163 4.172 4.340 -0.008 0.000 0.566 309 L C -2.214 174.659 176.870 0.006 0.000 1.217 309 L CA -0.603 54.240 54.840 0.006 0.000 0.823 309 L CB -1.842 40.245 42.059 0.046 0.000 1.381 309 L HN 0.237 nan 8.230 nan 0.000 0.825 310 P HA 0.484 nan 4.420 nan 0.000 0.287 310 P C -0.235 177.049 177.300 -0.027 0.000 1.294 310 P CA -0.261 62.828 63.100 -0.019 0.000 0.776 310 P CB 1.564 33.248 31.700 -0.027 0.000 0.889 311 C N 0.000 119.287 119.300 -0.022 0.000 2.653 311 C HA 0.000 4.455 4.460 -0.008 0.000 0.325 311 C CA 0.000 59.000 59.018 -0.030 0.000 1.963 311 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 311 C HN 0.000 nan 8.230 nan 0.000 0.568