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 2jef_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMIVLFVDFD YFYAQVEEVL NPSLKGKPVV VCVFSGRFED SGAVATANYE DATA SEQUENCE ARKFGVKAGI PIVEAKKILP NAVYLPMRKE VYQQVSSRIM NLLREYSEKI DATA SEQUENCE EIASIDEAYL DISDKVRDYR EAYNLGLEIK NKILEKEKIT VTVGISKNKV DATA SEQUENCE FAKIAADMAK PNGIKVIDDE EVKRLIRELD IADVPGIGNI TAEKLKKLGI DATA SEQUENCE NKLVDTLSIE FDKLKGMIGE AKAKYLISLA RDEYNEPIRT RVRKSIGRIV DATA SEQUENCE TMKRNSRNLE EIKPYLFRAI EESYYKLDKR IPKAIHVVAV TEDLDIVSRG DATA SEQUENCE RTFPHGISKE TAYSESVKLL QKILEEDERK IRRIGVRFSK FIE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.326 175.328 -0.004 0.000 0.993 0 H CA 0.000 56.042 56.048 -0.011 0.000 1.023 0 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 1 M N 2.436 122.135 119.600 0.165 0.000 2.228 1 M HA 0.365 4.845 4.480 0.001 0.000 0.351 1 M C -0.937 175.435 176.300 0.120 0.000 1.233 1 M CA 0.170 55.532 55.300 0.102 0.000 1.129 1 M CB 0.460 33.113 32.600 0.089 0.000 1.604 1 M HN 0.180 nan 8.290 nan 0.000 0.457 2 I N 5.663 126.295 120.570 0.103 0.000 2.410 2 I HA 0.372 4.543 4.170 0.001 0.000 0.286 2 I C -1.089 175.129 176.117 0.169 0.000 1.009 2 I CA -0.886 60.490 61.300 0.128 0.000 1.111 2 I CB 1.804 39.825 38.000 0.035 0.000 1.262 2 I HN 0.435 nan 8.210 nan 0.000 0.443 3 V N 7.286 127.338 119.914 0.229 0.000 2.459 3 V HA 0.432 4.552 4.120 0.001 0.000 0.295 3 V C -0.301 175.951 176.094 0.263 0.000 1.029 3 V CA -0.661 61.784 62.300 0.241 0.000 0.874 3 V CB 2.373 34.354 31.823 0.263 0.000 0.985 3 V HN 0.504 nan 8.190 nan 0.000 0.438 4 L N 5.327 126.695 121.223 0.241 0.000 2.319 4 L HA 0.625 4.965 4.340 0.001 0.000 0.281 4 L C -1.247 175.758 176.870 0.225 0.000 1.005 4 L CA -0.457 54.503 54.840 0.200 0.000 0.828 4 L CB 1.119 43.249 42.059 0.119 0.000 1.227 4 L HN 0.655 nan 8.230 nan 0.000 0.415 5 F N 5.905 125.865 119.950 0.017 0.000 2.436 5 F HA 0.647 5.175 4.527 0.002 0.000 0.340 5 F C -1.007 174.690 175.800 -0.172 0.000 1.113 5 F CA -0.588 57.320 58.000 -0.154 0.000 1.022 5 F CB 1.510 40.386 39.000 -0.207 0.000 1.128 5 F HN 0.090 nan 8.300 nan 0.000 0.466 6 V N 5.284 124.671 119.914 -0.878 0.000 2.448 6 V HA 0.354 4.474 4.120 0.001 0.000 0.295 6 V C -1.142 174.242 176.094 -1.184 0.000 1.025 6 V CA -0.653 61.204 62.300 -0.738 0.000 0.859 6 V CB 1.536 33.156 31.823 -0.338 0.000 0.988 6 V HN 0.674 nan 8.190 nan 0.000 0.431 7 D N 3.921 123.829 120.400 -0.821 0.000 2.542 7 D HA 0.407 5.047 4.640 0.001 0.000 0.252 7 D C -0.666 175.472 176.300 -0.270 0.000 1.222 7 D CA -0.465 53.113 54.000 -0.703 0.000 0.895 7 D CB 0.992 41.524 40.800 -0.447 0.000 1.207 7 D HN 0.150 nan 8.370 nan 0.000 0.558 8 F N 1.651 121.419 119.950 -0.304 0.000 2.572 8 F HA 0.155 4.683 4.527 0.001 0.000 0.370 8 F C 1.312 177.074 175.800 -0.064 0.000 1.103 8 F CA -0.545 57.332 58.000 -0.205 0.000 1.286 8 F CB 0.085 38.876 39.000 -0.349 0.000 1.105 8 F HN 0.159 nan 8.300 nan 0.000 0.583 9 D N 2.567 123.065 120.400 0.164 0.000 2.424 9 D HA -0.007 4.634 4.640 0.001 0.000 0.244 9 D C 0.473 176.797 176.300 0.039 0.000 1.134 9 D CA 0.009 54.121 54.000 0.187 0.000 0.881 9 D CB 0.077 41.015 40.800 0.229 0.000 1.191 9 D HN 0.630 nan 8.370 nan 0.000 0.445 10 Y N 0.246 120.689 120.300 0.238 0.000 2.915 10 Y HA -0.360 4.191 4.550 0.000 0.000 0.223 10 Y C 0.887 176.867 175.900 0.134 0.000 1.055 10 Y CA -0.411 57.760 58.100 0.118 0.000 0.930 10 Y CB -2.168 36.342 38.460 0.084 0.000 1.091 10 Y HN 0.287 nan 8.280 nan 0.000 0.517 11 F N 1.362 121.245 119.950 -0.111 0.000 2.039 11 F HA -0.377 4.151 4.527 0.001 0.000 0.296 11 F C 2.163 177.920 175.800 -0.071 0.000 1.119 11 F CA 2.295 60.248 58.000 -0.078 0.000 1.211 11 F CB -0.858 38.203 39.000 0.102 0.000 0.956 11 F HN 0.382 nan 8.300 nan 0.000 0.496 12 Y N 0.054 120.030 120.300 -0.540 0.000 2.165 12 Y HA -0.152 4.399 4.550 0.001 0.000 0.286 12 Y C 2.634 178.109 175.900 -0.709 0.000 1.155 12 Y CA 0.924 58.385 58.100 -1.065 0.000 1.164 12 Y CB -1.745 36.217 38.460 -0.830 0.000 0.978 12 Y HN 0.185 nan 8.280 nan 0.000 0.513 13 A N -0.501 122.246 122.820 -0.122 0.000 1.929 13 A HA -0.210 4.110 4.320 0.001 0.000 0.216 13 A C 2.272 179.867 177.584 0.020 0.000 1.176 13 A CA 1.500 53.552 52.037 0.026 0.000 0.628 13 A CB -0.726 18.397 19.000 0.205 0.000 0.816 13 A HN 0.514 nan 8.150 nan 0.000 0.444 14 Q N -0.242 119.453 119.800 -0.176 0.000 2.119 14 Q HA -0.109 4.232 4.340 0.001 0.000 0.201 14 Q C 1.894 177.770 176.000 -0.206 0.000 0.972 14 Q CA 1.643 57.269 55.803 -0.295 0.000 0.847 14 Q CB -0.148 28.128 28.738 -0.771 0.000 0.903 14 Q HN 0.427 nan 8.270 nan 0.000 0.433 15 V N 1.329 121.046 119.914 -0.329 0.000 2.343 15 V HA -0.221 3.899 4.120 0.001 0.000 0.247 15 V C 2.167 178.220 176.094 -0.068 0.000 1.051 15 V CA 1.766 63.925 62.300 -0.235 0.000 1.036 15 V CB -0.454 31.168 31.823 -0.335 0.000 0.654 15 V HN 0.357 nan 8.190 nan 0.000 0.451 16 E N 0.046 120.223 120.200 -0.039 0.000 2.110 16 E HA -0.214 4.137 4.350 0.001 0.000 0.193 16 E C 2.195 178.813 176.600 0.030 0.000 0.988 16 E CA 1.166 57.591 56.400 0.042 0.000 0.804 16 E CB -0.155 29.583 29.700 0.064 0.000 0.745 16 E HN 0.704 nan 8.360 nan 0.000 0.458 17 E N 0.357 120.574 120.200 0.028 0.000 2.047 17 E HA -0.114 4.237 4.350 0.001 0.000 0.191 17 E C 2.285 178.900 176.600 0.024 0.000 0.987 17 E CA 1.018 57.446 56.400 0.046 0.000 0.799 17 E CB -0.004 29.753 29.700 0.095 0.000 0.752 17 E HN 0.019 nan 8.360 nan 0.000 0.449 18 V N 1.333 121.247 119.914 -0.000 0.000 2.332 18 V HA -0.249 3.871 4.120 0.001 0.000 0.248 18 V C 2.133 178.227 176.094 0.001 0.000 1.055 18 V CA 1.391 63.687 62.300 -0.007 0.000 1.038 18 V CB -0.326 31.480 31.823 -0.029 0.000 0.651 18 V HN 0.214 nan 8.190 nan 0.000 0.450 19 L N -0.133 121.092 121.223 0.004 0.000 2.551 19 L HA 0.095 4.435 4.340 0.001 0.000 0.228 19 L C 1.113 177.991 176.870 0.013 0.000 1.153 19 L CA 1.345 56.190 54.840 0.008 0.000 0.851 19 L CB -0.941 41.126 42.059 0.012 0.000 0.959 19 L HN 0.536 nan 8.230 nan 0.000 0.451 20 N N -0.636 118.075 118.700 0.018 0.000 2.785 20 N HA 0.098 4.838 4.740 0.001 0.000 0.224 20 N C -2.133 173.391 175.510 0.023 0.000 1.448 20 N CA -0.649 52.413 53.050 0.020 0.000 0.748 20 N CB 1.099 39.601 38.487 0.025 0.000 1.385 20 N HN -0.197 nan 8.380 nan 0.000 0.538 21 P HA -0.215 nan 4.420 nan 0.000 0.219 21 P C 1.348 178.662 177.300 0.025 0.000 1.144 21 P CA 1.288 64.402 63.100 0.023 0.000 0.806 21 P CB 0.160 31.870 31.700 0.018 0.000 0.771 22 S N -0.545 115.168 115.700 0.022 0.000 2.442 22 S HA -0.097 4.373 4.470 0.001 0.000 0.236 22 S C 2.038 176.652 174.600 0.024 0.000 1.007 22 S CA 0.611 58.823 58.200 0.021 0.000 0.965 22 S CB -1.540 61.671 63.200 0.018 0.000 0.773 22 S HN 0.126 nan 8.310 nan 0.000 0.504 23 L N 0.509 121.748 121.223 0.028 0.000 2.201 23 L HA 0.039 4.380 4.340 0.001 0.000 0.212 23 L C 1.055 177.945 176.870 0.034 0.000 1.105 23 L CA 0.702 55.559 54.840 0.029 0.000 0.775 23 L CB -0.475 41.605 42.059 0.035 0.000 0.913 23 L HN 0.254 nan 8.230 nan 0.000 0.440 24 K N 0.247 120.672 120.400 0.041 0.000 2.524 24 K HA 0.093 4.413 4.320 0.001 0.000 0.279 24 K C 1.152 177.771 176.600 0.031 0.000 0.993 24 K CA 0.675 56.991 56.287 0.047 0.000 1.030 24 K CB 0.275 32.805 32.500 0.050 0.000 0.891 24 K HN 0.266 nan 8.250 nan 0.000 0.488 25 G N 2.361 111.177 108.800 0.025 0.000 2.320 25 G HA2 -0.306 3.654 3.960 0.001 0.000 0.242 25 G HA3 -0.306 3.654 3.960 0.001 0.000 0.242 25 G C -0.106 174.805 174.900 0.018 0.000 1.033 25 G CA 0.047 45.158 45.100 0.018 0.000 0.620 25 G HN 0.536 nan 8.290 nan 0.000 0.517 26 K N 2.235 122.644 120.400 0.015 0.000 2.144 26 K HA 0.472 4.792 4.320 0.001 0.000 0.270 26 K C -2.371 174.226 176.600 -0.005 0.000 1.005 26 K CA -1.653 54.640 56.287 0.010 0.000 0.932 26 K CB 1.502 34.005 32.500 0.005 0.000 1.021 26 K HN 0.103 nan 8.250 nan 0.000 0.462 27 P HA 0.032 nan 4.420 nan 0.000 0.271 27 P C -0.770 176.472 177.300 -0.096 0.000 1.226 27 P CA -0.132 62.949 63.100 -0.032 0.000 0.765 27 P CB 0.723 32.426 31.700 0.004 0.000 0.835 28 V N 5.040 124.896 119.914 -0.096 0.000 2.495 28 V HA 0.331 4.451 4.120 0.001 0.000 0.298 28 V C 0.201 176.211 176.094 -0.139 0.000 1.031 28 V CA -0.683 61.551 62.300 -0.110 0.000 0.871 28 V CB 2.284 34.095 31.823 -0.019 0.000 0.988 28 V HN 0.270 nan 8.190 nan 0.000 0.432 29 V N 5.196 124.979 119.914 -0.220 0.000 2.409 29 V HA 0.391 4.511 4.120 0.001 0.000 0.290 29 V C -0.215 175.864 176.094 -0.025 0.000 1.017 29 V CA -0.685 61.518 62.300 -0.161 0.000 0.841 29 V CB 1.806 33.446 31.823 -0.304 0.000 1.003 29 V HN 0.585 nan 8.190 nan 0.000 0.426 30 V N 4.240 124.169 119.914 0.026 0.000 2.432 30 V HA 0.302 4.422 4.120 0.001 0.000 0.271 30 V C 0.248 176.378 176.094 0.059 0.000 1.046 30 V CA -0.096 62.259 62.300 0.091 0.000 0.945 30 V CB 0.910 32.810 31.823 0.128 0.000 0.992 30 V HN 1.017 nan 8.190 nan 0.000 0.471 31 C N 4.530 123.840 119.300 0.017 0.000 2.470 31 C HA 0.712 5.172 4.460 0.001 0.000 0.341 31 C C 0.220 175.064 174.990 -0.243 0.000 1.190 31 C CA -0.847 58.032 59.018 -0.232 0.000 1.904 31 C CB 1.579 28.906 27.740 -0.688 0.000 2.354 31 C HN 0.577 nan 8.230 nan 0.000 0.509 32 V N 2.215 121.949 119.914 -0.301 0.000 2.284 32 V HA 0.300 4.420 4.120 0.001 0.000 0.274 32 V C -0.751 175.209 176.094 -0.223 0.000 1.023 32 V CA -0.065 62.156 62.300 -0.132 0.000 0.808 32 V CB -0.234 31.568 31.823 -0.035 0.000 1.035 32 V HN 0.686 nan 8.190 nan 0.000 0.445 33 F N 2.832 122.786 119.950 0.008 0.000 2.424 33 F HA 0.242 4.769 4.527 0.001 0.000 0.356 33 F C 1.703 177.472 175.800 -0.052 0.000 1.110 33 F CA -0.085 57.892 58.000 -0.037 0.000 1.161 33 F CB 1.590 40.572 39.000 -0.029 0.000 1.115 33 F HN 0.565 nan 8.300 nan 0.000 0.507 34 S N 1.155 116.885 115.700 0.050 0.000 2.501 34 S HA 0.227 4.698 4.470 0.001 0.000 0.220 34 S C 1.754 176.348 174.600 -0.009 0.000 0.997 34 S CA 0.278 58.476 58.200 -0.004 0.000 0.919 34 S CB 0.003 63.162 63.200 -0.069 0.000 0.778 34 S HN 1.176 nan 8.310 nan 0.000 0.523 35 G N 1.881 110.671 108.800 -0.017 0.000 2.179 35 G HA2 -0.317 3.643 3.960 0.001 0.000 0.260 35 G HA3 -0.317 3.643 3.960 0.001 0.000 0.260 35 G C 0.988 175.869 174.900 -0.032 0.000 0.977 35 G CA 0.384 45.475 45.100 -0.014 0.000 0.641 35 G HN 0.513 nan 8.290 nan 0.000 0.533 36 R N -0.681 119.757 120.500 -0.103 0.000 2.075 36 R HA 0.293 4.633 4.340 0.001 0.000 0.232 36 R C 1.150 177.528 176.300 0.129 0.000 1.126 36 R CA 1.768 57.864 56.100 -0.006 0.000 0.963 36 R CB -0.140 30.164 30.300 0.006 0.000 0.858 36 R HN 0.898 nan 8.270 nan 0.000 0.435 37 F N -3.595 116.378 119.950 0.038 0.000 2.817 37 F HA 0.343 4.871 4.527 0.001 0.000 0.317 37 F C 0.579 176.404 175.800 0.041 0.000 1.168 37 F CA -1.374 56.644 58.000 0.030 0.000 0.911 37 F CB 0.601 39.612 39.000 0.020 0.000 1.337 37 F HN -0.358 nan 8.300 nan 0.000 0.464 38 E N 0.582 120.964 120.200 0.303 0.000 2.686 38 E HA -0.281 4.070 4.350 0.001 0.000 0.240 38 E C 0.130 176.788 176.600 0.097 0.000 0.925 38 E CA 2.575 59.084 56.400 0.182 0.000 1.203 38 E CB -0.602 29.236 29.700 0.229 0.000 1.211 38 E HN 0.774 nan 8.360 nan 0.000 0.506 39 D N 0.471 120.946 120.400 0.126 0.000 2.892 39 D HA 0.095 4.735 4.640 0.001 0.000 0.291 39 D C -0.439 175.799 176.300 -0.103 0.000 1.341 39 D CA 0.053 54.113 54.000 0.101 0.000 0.844 39 D CB 0.080 40.938 40.800 0.097 0.000 1.093 39 D HN 0.094 nan 8.370 nan 0.000 0.480 40 S N -0.213 115.165 115.700 -0.537 0.000 2.562 40 S HA 0.566 5.036 4.470 0.001 0.000 0.281 40 S C 0.745 175.148 174.600 -0.327 0.000 1.333 40 S CA 0.112 57.786 58.200 -0.877 0.000 1.052 40 S CB 1.813 64.118 63.200 -1.491 0.000 0.884 40 S HN 0.396 nan 8.310 nan 0.000 0.506 41 G N 0.761 109.419 108.800 -0.237 0.000 2.359 41 G HA2 0.544 4.505 3.960 0.001 0.000 0.303 41 G HA3 0.544 4.505 3.960 0.001 0.000 0.303 41 G C -0.895 173.916 174.900 -0.148 0.000 1.293 41 G CA -0.350 44.644 45.100 -0.177 0.000 0.964 41 G HN 1.685 nan 8.290 nan 0.000 0.531 42 A N -1.382 121.349 122.820 -0.148 0.000 2.479 42 A HA 0.905 5.226 4.320 0.001 0.000 0.296 42 A C -0.343 177.170 177.584 -0.118 0.000 1.121 42 A CA -0.299 51.677 52.037 -0.103 0.000 0.743 42 A CB 1.737 20.703 19.000 -0.058 0.000 1.323 42 A HN 1.849 nan 8.150 nan 0.000 0.415 43 V N 1.332 121.204 119.914 -0.069 0.000 2.530 43 V HA 0.417 4.538 4.120 0.001 0.000 0.282 43 V C 1.359 177.431 176.094 -0.037 0.000 1.048 43 V CA 0.594 62.865 62.300 -0.048 0.000 0.997 43 V CB 0.839 32.653 31.823 -0.016 0.000 0.987 43 V HN 1.180 nan 8.190 nan 0.000 0.477 44 A N 3.830 126.641 122.820 -0.015 0.000 1.903 44 A HA 0.301 4.621 4.320 0.001 0.000 0.213 44 A C 1.039 178.575 177.584 -0.079 0.000 1.185 44 A CA 1.376 53.408 52.037 -0.008 0.000 0.628 44 A CB 0.243 19.317 19.000 0.122 0.000 0.830 44 A HN 0.800 nan 8.150 nan 0.000 0.446 45 T N -3.355 111.165 114.554 -0.056 0.000 2.774 45 T HA 0.524 4.874 4.350 0.001 0.000 0.325 45 T C -1.873 172.799 174.700 -0.048 0.000 1.753 45 T CA 0.127 62.178 62.100 -0.082 0.000 1.024 45 T CB 0.958 69.744 68.868 -0.137 0.000 1.628 45 T HN 1.233 nan 8.240 nan 0.000 0.497 46 A N 2.279 125.057 122.820 -0.070 0.000 2.515 46 A HA 0.819 5.140 4.320 0.001 0.000 0.296 46 A C -0.380 177.132 177.584 -0.120 0.000 1.094 46 A CA -0.823 51.168 52.037 -0.077 0.000 0.718 46 A CB 1.300 20.243 19.000 -0.095 0.000 1.307 46 A HN 1.007 nan 8.150 nan 0.000 0.408 47 N N -0.281 118.340 118.700 -0.131 0.000 2.317 47 N HA 0.149 4.889 4.740 0.001 0.000 0.245 47 N C 0.231 175.495 175.510 -0.410 0.000 1.294 47 N CA 0.049 52.866 53.050 -0.389 0.000 0.924 47 N CB -0.172 38.084 38.487 -0.384 0.000 1.186 47 N HN 0.556 nan 8.380 nan 0.000 0.495 48 Y N -1.010 118.974 120.300 -0.527 0.000 2.333 48 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 48 Y C 1.883 177.650 175.900 -0.222 0.000 1.144 48 Y CA 1.202 59.118 58.100 -0.307 0.000 1.228 48 Y CB -0.228 38.059 38.460 -0.289 0.000 0.985 48 Y HN 0.558 nan 8.280 nan 0.000 0.542 49 E N -0.014 120.142 120.200 -0.073 0.000 2.085 49 E HA -0.198 4.152 4.350 0.001 0.000 0.194 49 E C 2.358 178.966 176.600 0.013 0.000 0.994 49 E CA 1.399 57.783 56.400 -0.027 0.000 0.801 49 E CB -0.510 29.188 29.700 -0.003 0.000 0.743 49 E HN 0.417 nan 8.360 nan 0.000 0.453 50 A N 0.403 123.214 122.820 -0.014 0.000 1.970 50 A HA -0.059 4.261 4.320 0.001 0.000 0.216 50 A C 1.979 179.567 177.584 0.007 0.000 1.170 50 A CA 0.916 52.984 52.037 0.052 0.000 0.645 50 A CB -0.201 18.783 19.000 -0.026 0.000 0.816 50 A HN 0.054 nan 8.150 nan 0.000 0.447 51 R N 0.033 120.459 120.500 -0.123 0.000 2.193 51 R HA -0.085 4.255 4.340 0.001 0.000 0.229 51 R C 1.866 178.066 176.300 -0.167 0.000 1.110 51 R CA 1.335 57.340 56.100 -0.159 0.000 0.988 51 R CB -0.219 29.905 30.300 -0.293 0.000 0.871 51 R HN 0.500 nan 8.270 nan 0.000 0.458 52 K N -0.148 120.088 120.400 -0.273 0.000 2.152 52 K HA -0.142 4.178 4.320 0.001 0.000 0.206 52 K C 1.043 177.316 176.600 -0.546 0.000 1.048 52 K CA 1.385 57.378 56.287 -0.490 0.000 0.933 52 K CB -0.037 31.939 32.500 -0.874 0.000 0.721 52 K HN 0.183 nan 8.250 nan 0.000 0.447 53 F N -0.740 119.198 119.950 -0.021 0.000 2.660 53 F HA 0.234 4.762 4.527 0.001 0.000 0.302 53 F C 1.312 177.105 175.800 -0.012 0.000 1.103 53 F CA 0.065 58.058 58.000 -0.012 0.000 1.340 53 F CB 1.017 40.014 39.000 -0.006 0.000 1.048 53 F HN 0.144 nan 8.300 nan 0.000 0.551 54 G N 0.024 108.868 108.800 0.074 0.000 2.194 54 G HA2 -0.253 3.708 3.960 0.001 0.000 0.236 54 G HA3 -0.253 3.708 3.960 0.001 0.000 0.236 54 G C 0.012 174.934 174.900 0.037 0.000 0.987 54 G CA -0.139 44.989 45.100 0.046 0.000 0.635 54 G HN 0.086 nan 8.290 nan 0.000 0.520 55 V N 2.888 122.834 119.914 0.053 0.000 2.387 55 V HA 0.528 4.649 4.120 0.001 0.000 0.260 55 V C 0.645 176.725 176.094 -0.022 0.000 1.054 55 V CA 0.939 63.261 62.300 0.035 0.000 0.967 55 V CB 0.532 32.394 31.823 0.065 0.000 1.036 55 V HN 0.726 nan 8.190 nan 0.000 0.481 56 K N 3.939 124.321 120.400 -0.030 0.000 2.399 56 K HA 0.908 5.228 4.320 0.001 0.000 0.260 56 K C -0.395 176.174 176.600 -0.051 0.000 1.049 56 K CA -0.957 55.291 56.287 -0.064 0.000 0.890 56 K CB 1.752 34.208 32.500 -0.075 0.000 1.430 56 K HN 0.439 nan 8.250 nan 0.000 0.459 57 A N -0.060 122.719 122.820 -0.068 0.000 2.540 57 A HA 0.410 4.730 4.320 0.001 0.000 0.239 57 A C 1.233 178.790 177.584 -0.045 0.000 1.061 57 A CA 1.138 53.138 52.037 -0.062 0.000 0.758 57 A CB -1.229 17.723 19.000 -0.080 0.000 0.991 57 A HN 1.393 nan 8.150 nan 0.000 0.502 58 G N 1.019 109.797 108.800 -0.037 0.000 2.258 58 G HA2 -0.232 3.728 3.960 0.001 0.000 0.233 58 G HA3 -0.232 3.728 3.960 0.001 0.000 0.233 58 G C 0.457 175.345 174.900 -0.020 0.000 1.006 58 G CA 0.280 45.363 45.100 -0.028 0.000 0.620 58 G HN 1.961 nan 8.290 nan 0.000 0.511 59 I N 0.049 120.609 120.570 -0.016 0.000 2.662 59 I HA 0.674 4.845 4.170 0.001 0.000 0.291 59 I C -2.252 173.860 176.117 -0.008 0.000 1.046 59 I CA -2.428 58.869 61.300 -0.005 0.000 1.361 59 I CB 1.087 39.091 38.000 0.006 0.000 1.429 59 I HN -0.094 nan 8.210 nan 0.000 0.558 60 P HA 0.174 nan 4.420 nan 0.000 0.268 60 P C 0.664 177.958 177.300 -0.011 0.000 1.205 60 P CA 0.050 63.147 63.100 -0.005 0.000 0.771 60 P CB 0.676 32.391 31.700 0.026 0.000 0.858 61 I N 2.052 122.591 120.570 -0.052 0.000 2.264 61 I HA -0.236 3.935 4.170 0.001 0.000 0.248 61 I C 1.985 178.069 176.117 -0.054 0.000 1.111 61 I CA 1.352 62.608 61.300 -0.074 0.000 1.382 61 I CB -0.369 37.528 38.000 -0.172 0.000 1.060 61 I HN 0.186 nan 8.210 nan 0.000 0.418 62 V N 0.512 120.423 119.914 -0.004 0.000 2.407 62 V HA -0.219 3.901 4.120 0.001 0.000 0.248 62 V C 2.466 178.570 176.094 0.017 0.000 1.055 62 V CA 1.662 63.976 62.300 0.023 0.000 1.049 62 V CB -0.599 31.287 31.823 0.103 0.000 0.662 62 V HN 0.399 nan 8.190 nan 0.000 0.455 63 E N 0.336 120.553 120.200 0.027 0.000 2.152 63 E HA -0.100 4.250 4.350 0.001 0.000 0.192 63 E C 2.357 178.982 176.600 0.042 0.000 0.983 63 E CA 1.344 57.763 56.400 0.030 0.000 0.818 63 E CB -0.463 29.255 29.700 0.030 0.000 0.758 63 E HN 0.572 nan 8.360 nan 0.000 0.467 64 A N 1.784 124.637 122.820 0.054 0.000 1.877 64 A HA -0.188 4.132 4.320 0.001 0.000 0.216 64 A C 2.078 179.748 177.584 0.143 0.000 1.186 64 A CA 1.538 53.648 52.037 0.120 0.000 0.620 64 A CB -0.348 18.771 19.000 0.198 0.000 0.822 64 A HN 0.104 nan 8.150 nan 0.000 0.443 65 K N -0.415 120.002 120.400 0.029 0.000 2.211 65 K HA -0.093 4.227 4.320 0.001 0.000 0.203 65 K C 2.009 178.621 176.600 0.020 0.000 1.050 65 K CA 1.325 57.598 56.287 -0.023 0.000 0.945 65 K CB -0.098 32.273 32.500 -0.215 0.000 0.732 65 K HN 0.409 nan 8.250 nan 0.000 0.451 66 K N 0.685 121.096 120.400 0.018 0.000 2.057 66 K HA -0.040 4.280 4.320 0.001 0.000 0.206 66 K C 1.976 178.587 176.600 0.018 0.000 1.050 66 K CA 1.025 57.321 56.287 0.014 0.000 0.935 66 K CB 0.059 32.567 32.500 0.014 0.000 0.715 66 K HN 0.078 nan 8.250 nan 0.000 0.439 67 I N 0.392 120.983 120.570 0.035 0.000 2.277 67 I HA -0.162 4.009 4.170 0.001 0.000 0.243 67 I C 0.741 176.853 176.117 -0.008 0.000 1.094 67 I CA 0.963 62.277 61.300 0.022 0.000 1.393 67 I CB 0.208 38.242 38.000 0.057 0.000 1.078 67 I HN 0.015 nan 8.210 nan 0.000 0.417 68 L N 2.266 123.521 121.223 0.054 0.000 2.556 68 L HA 0.257 4.598 4.340 0.001 0.000 0.243 68 L C -1.656 175.302 176.870 0.148 0.000 1.331 68 L CA -1.133 53.733 54.840 0.044 0.000 0.927 68 L CB 0.797 42.887 42.059 0.052 0.000 1.219 68 L HN -0.059 nan 8.230 nan 0.000 0.490 69 P HA -0.124 nan 4.420 nan 0.000 0.222 69 P C 0.459 177.848 177.300 0.149 0.000 1.147 69 P CA 1.176 64.339 63.100 0.106 0.000 0.790 69 P CB 0.325 32.048 31.700 0.038 0.000 0.780 70 N N -0.501 118.260 118.700 0.101 0.000 2.235 70 N HA 0.167 4.907 4.740 0.001 0.000 0.209 70 N C 0.830 176.386 175.510 0.077 0.000 1.122 70 N CA -0.051 53.050 53.050 0.084 0.000 0.845 70 N CB 0.273 38.778 38.487 0.030 0.000 1.004 70 N HN 0.122 nan 8.380 nan 0.000 0.499 71 A N 0.420 123.293 122.820 0.089 0.000 2.346 71 A HA 0.348 4.668 4.320 0.001 0.000 0.255 71 A C 0.354 177.854 177.584 -0.141 0.000 1.113 71 A CA -0.146 51.832 52.037 -0.099 0.000 0.798 71 A CB 0.478 19.300 19.000 -0.298 0.000 1.073 71 A HN -0.002 nan 8.150 nan 0.000 0.502 72 V N 0.797 120.567 119.914 -0.241 0.000 2.364 72 V HA 0.278 4.399 4.120 0.001 0.000 0.272 72 V C -1.179 174.746 176.094 -0.282 0.000 1.036 72 V CA 0.065 62.291 62.300 -0.124 0.000 0.880 72 V CB 0.036 31.828 31.823 -0.051 0.000 0.991 72 V HN 0.629 nan 8.190 nan 0.000 0.460 73 Y N 5.828 126.185 120.300 0.094 0.000 2.342 73 Y HA 0.683 5.234 4.550 0.001 0.000 0.338 73 Y C 0.028 176.035 175.900 0.180 0.000 0.965 73 Y CA -0.576 57.605 58.100 0.135 0.000 1.159 73 Y CB 1.332 39.896 38.460 0.173 0.000 1.157 73 Y HN 0.441 nan 8.280 nan 0.000 0.486 74 L N 6.002 127.390 121.223 0.276 0.000 2.362 74 L HA 0.619 4.960 4.340 0.001 0.000 0.271 74 L C -2.551 174.522 176.870 0.337 0.000 1.002 74 L CA -2.476 52.521 54.840 0.262 0.000 0.818 74 L CB 2.290 44.449 42.059 0.167 0.000 1.298 74 L HN 0.359 nan 8.230 nan 0.000 0.420 75 P HA 0.059 nan 4.420 nan 0.000 0.275 75 P C -0.603 176.850 177.300 0.255 0.000 1.227 75 P CA -0.524 62.822 63.100 0.409 0.000 0.781 75 P CB 1.119 33.013 31.700 0.323 0.000 0.906 76 M N 4.345 124.087 119.600 0.238 0.000 2.284 76 M HA 0.009 4.490 4.480 0.001 0.000 0.351 76 M C 0.073 176.419 176.300 0.075 0.000 1.443 76 M CA 0.846 56.296 55.300 0.250 0.000 1.031 76 M CB -0.020 32.734 32.600 0.256 0.000 1.893 76 M HN 0.248 nan 8.290 nan 0.000 0.456 77 R N 4.537 124.936 120.500 -0.168 0.000 2.724 77 R HA 0.141 4.481 4.340 0.001 0.000 0.284 77 R C 0.551 176.166 176.300 -1.142 0.000 1.481 77 R CA -0.304 55.472 56.100 -0.540 0.000 1.652 77 R CB 0.484 30.491 30.300 -0.489 0.000 1.175 77 R HN 0.809 nan 8.270 nan 0.000 0.613 78 K N 1.103 121.150 120.400 -0.588 0.000 2.113 78 K HA -0.231 4.089 4.320 0.001 0.000 0.208 78 K C 1.086 177.487 176.600 -0.331 0.000 1.047 78 K CA 1.660 57.693 56.287 -0.424 0.000 0.928 78 K CB 0.344 32.801 32.500 -0.071 0.000 0.716 78 K HN 0.172 nan 8.250 nan 0.000 0.446 79 E N 0.022 120.071 120.200 -0.251 0.000 2.070 79 E HA -0.186 4.164 4.350 0.001 0.000 0.197 79 E C 1.845 178.341 176.600 -0.175 0.000 1.004 79 E CA 1.556 57.872 56.400 -0.140 0.000 0.805 79 E CB -0.194 29.448 29.700 -0.097 0.000 0.744 79 E HN 0.104 nan 8.360 nan 0.000 0.451 80 V N 0.258 119.975 119.914 -0.328 0.000 2.295 80 V HA -0.278 3.842 4.120 0.001 0.000 0.246 80 V C 1.949 177.941 176.094 -0.170 0.000 1.049 80 V CA 1.958 64.094 62.300 -0.273 0.000 1.024 80 V CB -0.739 30.868 31.823 -0.360 0.000 0.648 80 V HN 0.294 nan 8.190 nan 0.000 0.447 81 Y N 0.504 120.704 120.300 -0.166 0.000 2.224 81 Y HA -0.217 4.334 4.550 0.001 0.000 0.289 81 Y C 2.603 178.584 175.900 0.134 0.000 1.146 81 Y CA 1.320 59.317 58.100 -0.170 0.000 1.182 81 Y CB -1.175 37.003 38.460 -0.471 0.000 0.983 81 Y HN 0.302 nan 8.280 nan 0.000 0.524 82 Q N 0.664 120.578 119.800 0.192 0.000 2.079 82 Q HA -0.179 4.161 4.340 0.001 0.000 0.200 82 Q C 1.999 178.097 176.000 0.164 0.000 0.974 82 Q CA 1.840 57.766 55.803 0.205 0.000 0.840 82 Q CB -0.303 28.505 28.738 0.117 0.000 0.898 82 Q HN 0.565 nan 8.270 nan 0.000 0.430 83 Q N -0.970 118.889 119.800 0.097 0.000 2.119 83 Q HA -0.076 4.265 4.340 0.001 0.000 0.201 83 Q C 2.063 178.124 176.000 0.102 0.000 0.972 83 Q CA 1.460 57.308 55.803 0.075 0.000 0.847 83 Q CB 0.139 28.895 28.738 0.031 0.000 0.903 83 Q HN 0.274 nan 8.270 nan 0.000 0.433 84 V N 0.153 120.152 119.914 0.141 0.000 2.427 84 V HA -0.241 3.879 4.120 0.001 0.000 0.248 84 V C 2.304 178.522 176.094 0.208 0.000 1.051 84 V CA 1.836 64.229 62.300 0.155 0.000 1.048 84 V CB -0.473 31.451 31.823 0.168 0.000 0.666 84 V HN 0.350 nan 8.190 nan 0.000 0.456 85 S N -0.167 115.740 115.700 0.345 0.000 2.356 85 S HA -0.215 4.255 4.470 0.001 0.000 0.223 85 S C 2.264 176.964 174.600 0.166 0.000 1.032 85 S CA 2.124 60.496 58.200 0.285 0.000 1.005 85 S CB -0.331 63.068 63.200 0.332 0.000 0.867 85 S HN 0.610 nan 8.310 nan 0.000 0.449 86 S N 1.588 117.372 115.700 0.139 0.000 2.374 86 S HA -0.103 4.368 4.470 0.001 0.000 0.227 86 S C 1.990 176.632 174.600 0.070 0.000 1.037 86 S CA 1.309 59.566 58.200 0.094 0.000 1.024 86 S CB -0.407 62.838 63.200 0.074 0.000 0.861 86 S HN 0.548 nan 8.310 nan 0.000 0.456 87 R N 0.477 121.012 120.500 0.058 0.000 2.096 87 R HA 0.035 4.376 4.340 0.001 0.000 0.235 87 R C 2.201 178.513 176.300 0.019 0.000 1.127 87 R CA 1.224 57.344 56.100 0.033 0.000 0.968 87 R CB -0.508 29.806 30.300 0.023 0.000 0.861 87 R HN 0.422 nan 8.270 nan 0.000 0.440 88 I N 0.477 121.045 120.570 -0.003 0.000 2.315 88 I HA -0.235 3.936 4.170 0.001 0.000 0.248 88 I C 2.230 178.373 176.117 0.044 0.000 1.117 88 I CA 0.865 62.132 61.300 -0.055 0.000 1.404 88 I CB -0.135 37.686 38.000 -0.299 0.000 1.071 88 I HN 0.120 nan 8.210 nan 0.000 0.419 89 M N 0.180 119.838 119.600 0.096 0.000 2.229 89 M HA -0.146 4.334 4.480 0.001 0.000 0.264 89 M C 1.899 178.248 176.300 0.081 0.000 1.063 89 M CA 1.482 56.846 55.300 0.106 0.000 1.114 89 M CB -1.478 31.181 32.600 0.098 0.000 1.387 89 M HN 0.249 nan 8.290 nan 0.000 0.420 90 N N 0.788 119.527 118.700 0.064 0.000 2.166 90 N HA -0.048 4.692 4.740 0.001 0.000 0.186 90 N C 1.900 177.449 175.510 0.064 0.000 1.019 90 N CA 1.068 54.151 53.050 0.055 0.000 0.856 90 N CB -0.416 38.095 38.487 0.039 0.000 0.993 90 N HN 0.383 nan 8.380 nan 0.000 0.426 91 L N 0.544 121.809 121.223 0.070 0.000 2.046 91 L HA -0.119 4.221 4.340 0.001 0.000 0.208 91 L C 2.221 179.205 176.870 0.190 0.000 1.077 91 L CA 0.864 55.766 54.840 0.104 0.000 0.747 91 L CB -0.557 41.554 42.059 0.087 0.000 0.896 91 L HN 0.125 nan 8.230 nan 0.000 0.432 92 L N -0.409 120.912 121.223 0.163 0.000 2.083 92 L HA -0.180 4.161 4.340 0.001 0.000 0.209 92 L C 2.736 179.730 176.870 0.207 0.000 1.083 92 L CA 1.148 56.108 54.840 0.200 0.000 0.752 92 L CB -0.483 41.641 42.059 0.109 0.000 0.899 92 L HN 0.216 nan 8.230 nan 0.000 0.433 93 R N -0.058 120.520 120.500 0.129 0.000 2.249 93 R HA -0.147 4.194 4.340 0.001 0.000 0.230 93 R C 1.899 178.243 176.300 0.073 0.000 1.121 93 R CA 0.786 56.942 56.100 0.094 0.000 0.997 93 R CB -0.187 30.151 30.300 0.063 0.000 0.867 93 R HN 0.451 nan 8.270 nan 0.000 0.465 94 E N -0.365 119.876 120.200 0.068 0.000 2.216 94 E HA -0.137 4.214 4.350 0.001 0.000 0.192 94 E C 1.077 177.575 176.600 -0.169 0.000 0.988 94 E CA 1.012 57.367 56.400 -0.074 0.000 0.834 94 E CB 0.035 29.638 29.700 -0.162 0.000 0.772 94 E HN 0.502 nan 8.360 nan 0.000 0.479 95 Y N 0.212 120.525 120.300 0.021 0.000 2.523 95 Y HA 0.164 4.715 4.550 0.001 0.000 0.279 95 Y C 1.051 176.970 175.900 0.031 0.000 1.139 95 Y CA 0.122 58.237 58.100 0.024 0.000 1.296 95 Y CB 0.832 39.307 38.460 0.024 0.000 1.045 95 Y HN -0.196 nan 8.280 nan 0.000 0.538 96 S N -1.300 114.489 115.700 0.149 0.000 2.565 96 S HA 0.258 4.728 4.470 0.001 0.000 0.274 96 S C -0.303 174.343 174.600 0.078 0.000 1.144 96 S CA -0.640 57.623 58.200 0.105 0.000 0.849 96 S CB 1.008 64.282 63.200 0.122 0.000 1.103 96 S HN 0.205 nan 8.310 nan 0.000 0.455 97 E N 1.038 121.273 120.200 0.058 0.000 2.452 97 E HA 0.195 4.545 4.350 0.001 0.000 0.197 97 E C -0.462 176.169 176.600 0.052 0.000 1.022 97 E CA 0.291 56.719 56.400 0.047 0.000 0.890 97 E CB 0.354 30.073 29.700 0.032 0.000 0.918 97 E HN 0.348 nan 8.360 nan 0.000 0.496 98 K N 1.500 121.938 120.400 0.062 0.000 2.354 98 K HA 0.415 4.736 4.320 0.001 0.000 0.257 98 K C -0.933 175.720 176.600 0.088 0.000 1.062 98 K CA -0.121 56.205 56.287 0.065 0.000 0.971 98 K CB 1.396 33.931 32.500 0.058 0.000 1.305 98 K HN 0.008 nan 8.250 nan 0.000 0.449 99 I N 1.148 121.771 120.570 0.089 0.000 2.582 99 I HA 0.247 4.418 4.170 0.001 0.000 0.292 99 I C -1.383 174.802 176.117 0.115 0.000 1.066 99 I CA -0.622 60.745 61.300 0.111 0.000 1.053 99 I CB 1.902 39.962 38.000 0.100 0.000 1.241 99 I HN 0.567 nan 8.210 nan 0.000 0.421 100 E N 8.157 128.455 120.200 0.164 0.000 2.141 100 E HA 0.385 4.735 4.350 0.001 0.000 0.259 100 E C -1.250 175.466 176.600 0.194 0.000 0.883 100 E CA -0.638 55.865 56.400 0.171 0.000 0.744 100 E CB 1.110 30.919 29.700 0.183 0.000 1.150 100 E HN 0.589 nan 8.360 nan 0.000 0.420 101 I N 4.837 125.479 120.570 0.120 0.000 2.329 101 I HA 0.090 4.261 4.170 0.001 0.000 0.295 101 I C 1.146 177.321 176.117 0.097 0.000 1.109 101 I CA -0.028 61.319 61.300 0.079 0.000 1.297 101 I CB 1.001 39.034 38.000 0.055 0.000 1.433 101 I HN 0.672 nan 8.210 nan 0.000 0.509 102 A N 4.886 127.781 122.820 0.124 0.000 2.067 102 A HA 0.081 4.401 4.320 0.001 0.000 0.217 102 A C 1.040 178.666 177.584 0.070 0.000 1.156 102 A CA 1.177 53.307 52.037 0.154 0.000 0.683 102 A CB -0.036 19.148 19.000 0.308 0.000 0.808 102 A HN 0.740 nan 8.150 nan 0.000 0.455 103 S N -2.924 112.778 115.700 0.003 0.000 2.694 103 S HA 0.330 4.800 4.470 0.001 0.000 0.273 103 S C 0.495 175.070 174.600 -0.043 0.000 1.180 103 S CA 0.103 58.300 58.200 -0.005 0.000 0.864 103 S CB -0.246 62.945 63.200 -0.015 0.000 1.198 103 S HN 0.345 nan 8.310 nan 0.000 0.499 104 I N 1.270 121.848 120.570 0.013 0.000 2.700 104 I HA -0.061 4.109 4.170 0.001 0.000 0.261 104 I C 0.773 176.803 176.117 -0.145 0.000 1.219 104 I CA 2.183 63.520 61.300 0.063 0.000 1.463 104 I CB -0.155 38.005 38.000 0.267 0.000 1.092 104 I HN 0.787 nan 8.210 nan 0.000 0.452 105 D N 0.178 120.348 120.400 -0.383 0.000 2.636 105 D HA 0.047 4.687 4.640 0.001 0.000 0.270 105 D C -0.250 175.244 176.300 -1.342 0.000 1.430 105 D CA -0.267 53.128 54.000 -1.008 0.000 0.796 105 D CB 0.050 40.405 40.800 -0.741 0.000 1.117 105 D HN 0.591 nan 8.370 nan 0.000 0.480 106 E N -0.300 119.399 120.200 -0.835 0.000 2.366 106 E HA 0.717 5.068 4.350 0.001 0.000 0.278 106 E C -1.696 174.611 176.600 -0.490 0.000 0.923 106 E CA -1.316 54.611 56.400 -0.789 0.000 0.761 106 E CB 2.329 31.748 29.700 -0.468 0.000 1.231 106 E HN 0.095 nan 8.360 nan 0.000 0.443 107 A N 1.944 124.437 122.820 -0.544 0.000 2.574 107 A HA 0.621 4.942 4.320 0.001 0.000 0.297 107 A C -2.057 175.429 177.584 -0.164 0.000 1.062 107 A CA -0.757 51.157 52.037 -0.204 0.000 0.686 107 A CB 1.092 20.027 19.000 -0.108 0.000 1.285 107 A HN 0.539 nan 8.150 nan 0.000 0.403 108 Y N 0.633 121.017 120.300 0.141 0.000 2.377 108 Y HA 0.660 5.210 4.550 0.001 0.000 0.339 108 Y C -0.074 175.898 175.900 0.120 0.000 1.011 108 Y CA -0.567 57.653 58.100 0.200 0.000 1.093 108 Y CB 1.879 40.465 38.460 0.209 0.000 1.201 108 Y HN 0.531 nan 8.280 nan 0.000 0.455 109 L N 3.335 124.715 121.223 0.262 0.000 2.362 109 L HA 0.372 4.713 4.340 0.001 0.000 0.275 109 L C -0.735 176.241 176.870 0.178 0.000 0.998 109 L CA -0.857 54.091 54.840 0.181 0.000 0.820 109 L CB 1.728 43.867 42.059 0.133 0.000 1.270 109 L HN 0.588 nan 8.230 nan 0.000 0.415 110 D N 4.683 125.168 120.400 0.142 0.000 2.411 110 D HA 0.211 4.851 4.640 0.001 0.000 0.225 110 D C 0.427 176.789 176.300 0.103 0.000 1.156 110 D CA -0.305 53.766 54.000 0.119 0.000 0.874 110 D CB 1.074 41.927 40.800 0.088 0.000 1.034 110 D HN 0.543 nan 8.370 nan 0.000 0.502 111 I N 0.871 121.505 120.570 0.108 0.000 3.850 111 I HA 0.176 4.346 4.170 0.001 0.000 0.333 111 I C 0.973 177.131 176.117 0.068 0.000 1.511 111 I CA -0.614 60.742 61.300 0.094 0.000 1.199 111 I CB 0.309 38.373 38.000 0.106 0.000 1.217 111 I HN -0.036 nan 8.210 nan 0.000 0.423 112 S N 2.616 118.351 115.700 0.059 0.000 2.344 112 S HA -0.210 4.261 4.470 0.001 0.000 0.217 112 S C 1.259 175.876 174.600 0.028 0.000 1.033 112 S CA 2.249 60.472 58.200 0.039 0.000 1.017 112 S CB -0.417 62.806 63.200 0.037 0.000 0.941 112 S HN 0.856 nan 8.310 nan 0.000 0.430 113 D N 0.064 120.481 120.400 0.029 0.000 2.400 113 D HA 0.148 4.789 4.640 0.001 0.000 0.243 113 D C 0.737 177.054 176.300 0.028 0.000 1.184 113 D CA 0.241 54.254 54.000 0.022 0.000 0.853 113 D CB 0.123 40.932 40.800 0.016 0.000 0.944 113 D HN 0.088 nan 8.370 nan 0.000 0.501 114 K N -0.761 119.661 120.400 0.038 0.000 2.464 114 K HA 0.411 4.732 4.320 0.001 0.000 0.206 114 K C -0.833 175.795 176.600 0.047 0.000 1.186 114 K CA -0.154 56.162 56.287 0.048 0.000 0.990 114 K CB 1.405 33.948 32.500 0.071 0.000 1.003 114 K HN 0.094 nan 8.250 nan 0.000 0.562 115 V N 0.779 120.714 119.914 0.036 0.000 3.216 115 V HA 0.325 4.445 4.120 0.001 0.000 0.273 115 V C -2.002 174.093 176.094 0.002 0.000 1.664 115 V CA -1.050 61.267 62.300 0.028 0.000 1.021 115 V CB 1.981 33.833 31.823 0.048 0.000 1.250 115 V HN 0.250 nan 8.190 nan 0.000 0.463 116 R N 2.761 123.254 120.500 -0.011 0.000 2.803 116 R HA 0.764 5.104 4.340 0.001 0.000 0.276 116 R C -0.591 175.663 176.300 -0.077 0.000 0.978 116 R CA 0.346 56.419 56.100 -0.046 0.000 0.939 116 R CB 1.933 32.217 30.300 -0.027 0.000 1.179 116 R HN 1.165 nan 8.270 nan 0.000 0.472 117 D N -0.135 120.167 120.400 -0.163 0.000 10.957 117 D HA -0.278 4.363 4.640 0.001 0.000 0.361 117 D C -0.788 175.382 176.300 -0.217 0.000 3.111 117 D CA 0.655 54.533 54.000 -0.204 0.000 2.605 117 D CB -0.560 40.199 40.800 -0.068 0.000 1.159 117 D HN 0.628 nan 8.370 nan 0.000 0.941 118 Y N 0.144 120.469 120.300 0.041 0.000 2.439 118 Y HA 0.086 4.636 4.550 0.000 0.000 0.292 118 Y C 2.730 178.682 175.900 0.086 0.000 1.130 118 Y CA 1.209 59.347 58.100 0.064 0.000 1.254 118 Y CB -0.430 38.059 38.460 0.049 0.000 1.000 118 Y HN 0.455 nan 8.280 nan 0.000 0.554 119 R N 0.831 121.434 120.500 0.173 0.000 2.080 119 R HA -0.201 4.140 4.340 0.001 0.000 0.236 119 R C 1.840 178.242 176.300 0.170 0.000 1.137 119 R CA 2.061 58.245 56.100 0.141 0.000 0.943 119 R CB -0.167 30.178 30.300 0.075 0.000 0.846 119 R HN 0.383 nan 8.270 nan 0.000 0.431 120 E N -0.337 119.933 120.200 0.117 0.000 2.153 120 E HA -0.173 4.177 4.350 0.001 0.000 0.194 120 E C 1.872 178.549 176.600 0.129 0.000 0.988 120 E CA 0.940 57.402 56.400 0.104 0.000 0.811 120 E CB -0.041 29.697 29.700 0.063 0.000 0.746 120 E HN 0.471 nan 8.360 nan 0.000 0.466 121 A N 0.898 123.813 122.820 0.158 0.000 1.858 121 A HA -0.226 4.094 4.320 0.001 0.000 0.216 121 A C 2.018 179.723 177.584 0.200 0.000 1.190 121 A CA 1.390 53.539 52.037 0.188 0.000 0.617 121 A CB -0.923 18.251 19.000 0.290 0.000 0.827 121 A HN 0.366 nan 8.150 nan 0.000 0.443 122 Y N 1.577 121.946 120.300 0.115 0.000 2.081 122 Y HA -0.289 4.261 4.550 0.001 0.000 0.280 122 Y C 2.332 178.261 175.900 0.048 0.000 1.163 122 Y CA 2.391 60.536 58.100 0.076 0.000 1.135 122 Y CB -0.252 38.251 38.460 0.071 0.000 0.970 122 Y HN 0.350 nan 8.280 nan 0.000 0.498 123 N N 0.117 118.925 118.700 0.181 0.000 2.166 123 N HA -0.170 4.571 4.740 0.001 0.000 0.186 123 N C 1.814 177.333 175.510 0.014 0.000 1.019 123 N CA 1.332 54.432 53.050 0.082 0.000 0.856 123 N CB -0.703 37.857 38.487 0.122 0.000 0.993 123 N HN 0.380 nan 8.380 nan 0.000 0.426 124 L N 1.115 122.361 121.223 0.038 0.000 2.191 124 L HA 0.038 4.379 4.340 0.001 0.000 0.212 124 L C 1.958 178.770 176.870 -0.097 0.000 1.103 124 L CA 1.321 56.175 54.840 0.023 0.000 0.769 124 L CB -0.968 41.134 42.059 0.071 0.000 0.908 124 L HN 0.108 nan 8.230 nan 0.000 0.438 125 G N -0.654 108.073 108.800 -0.121 0.000 2.394 125 G HA2 -0.188 3.773 3.960 0.001 0.000 0.214 125 G HA3 -0.188 3.773 3.960 0.001 0.000 0.214 125 G C 1.571 176.339 174.900 -0.221 0.000 1.176 125 G CA 0.815 45.799 45.100 -0.193 0.000 0.786 125 G HN 0.407 nan 8.290 nan 0.000 0.533 126 L N 0.242 121.327 121.223 -0.231 0.000 2.046 126 L HA -0.085 4.255 4.340 0.001 0.000 0.208 126 L C 2.909 179.710 176.870 -0.114 0.000 1.077 126 L CA 1.297 56.030 54.840 -0.178 0.000 0.747 126 L CB -0.473 41.493 42.059 -0.154 0.000 0.896 126 L HN 0.320 nan 8.230 nan 0.000 0.432 127 E N 0.434 120.584 120.200 -0.085 0.000 2.038 127 E HA -0.247 4.104 4.350 0.001 0.000 0.195 127 E C 2.257 178.796 176.600 -0.103 0.000 1.000 127 E CA 1.482 57.867 56.400 -0.025 0.000 0.803 127 E CB -0.184 29.564 29.700 0.080 0.000 0.750 127 E HN 0.465 nan 8.360 nan 0.000 0.448 128 I N 1.106 121.483 120.570 -0.322 0.000 2.208 128 I HA -0.306 3.865 4.170 0.001 0.000 0.245 128 I C 2.375 178.360 176.117 -0.221 0.000 1.097 128 I CA 1.289 62.306 61.300 -0.471 0.000 1.363 128 I CB -0.270 37.358 38.000 -0.621 0.000 1.051 128 I HN 0.057 nan 8.210 nan 0.000 0.413 129 K N 0.646 120.940 120.400 -0.176 0.000 1.991 129 K HA -0.244 4.076 4.320 0.001 0.000 0.212 129 K C 1.970 178.518 176.600 -0.087 0.000 1.049 129 K CA 2.179 58.393 56.287 -0.122 0.000 0.932 129 K CB -0.359 32.071 32.500 -0.117 0.000 0.717 129 K HN 0.169 nan 8.250 nan 0.000 0.441 130 N N 1.154 119.812 118.700 -0.070 0.000 2.061 130 N HA -0.244 4.496 4.740 0.001 0.000 0.193 130 N C 1.636 177.133 175.510 -0.022 0.000 1.030 130 N CA 1.809 54.836 53.050 -0.037 0.000 0.856 130 N CB -0.080 38.394 38.487 -0.021 0.000 1.023 130 N HN -0.035 nan 8.380 nan 0.000 0.424 131 K N 0.585 120.981 120.400 -0.006 0.000 2.074 131 K HA -0.033 4.287 4.320 0.001 0.000 0.209 131 K C 1.792 178.390 176.600 -0.003 0.000 1.048 131 K CA 1.437 57.741 56.287 0.029 0.000 0.926 131 K CB -0.465 32.104 32.500 0.115 0.000 0.713 131 K HN 0.397 nan 8.250 nan 0.000 0.444 132 I N 0.079 120.624 120.570 -0.043 0.000 2.353 132 I HA -0.182 3.989 4.170 0.001 0.000 0.248 132 I C 2.058 178.129 176.117 -0.077 0.000 1.119 132 I CA 0.440 61.693 61.300 -0.078 0.000 1.417 132 I CB -0.226 37.694 38.000 -0.133 0.000 1.078 132 I HN 0.155 nan 8.210 nan 0.000 0.421 133 L N 1.161 122.347 121.223 -0.062 0.000 2.056 133 L HA -0.207 4.134 4.340 0.001 0.000 0.207 133 L C 2.492 179.343 176.870 -0.033 0.000 1.078 133 L CA 1.935 56.746 54.840 -0.049 0.000 0.749 133 L CB -0.688 41.347 42.059 -0.038 0.000 0.901 133 L HN 0.294 nan 8.230 nan 0.000 0.433 134 E N -0.964 119.223 120.200 -0.022 0.000 2.072 134 E HA -0.212 4.138 4.350 0.001 0.000 0.191 134 E C 1.842 178.434 176.600 -0.012 0.000 0.985 134 E CA 0.885 57.278 56.400 -0.012 0.000 0.801 134 E CB 0.075 29.773 29.700 -0.002 0.000 0.750 134 E HN 0.317 nan 8.360 nan 0.000 0.452 135 K N 0.260 120.652 120.400 -0.014 0.000 2.031 135 K HA -0.039 4.281 4.320 0.001 0.000 0.205 135 K C 1.827 178.414 176.600 -0.022 0.000 1.049 135 K CA 1.079 57.359 56.287 -0.013 0.000 0.939 135 K CB 0.076 32.572 32.500 -0.007 0.000 0.717 135 K HN 0.171 nan 8.250 nan 0.000 0.438 136 E N 0.203 120.379 120.200 -0.040 0.000 2.511 136 E HA 0.077 4.428 4.350 0.001 0.000 0.209 136 E C -0.497 176.075 176.600 -0.046 0.000 0.986 136 E CA -0.028 56.345 56.400 -0.046 0.000 0.974 136 E CB 0.602 30.259 29.700 -0.071 0.000 1.030 136 E HN 0.179 nan 8.360 nan 0.000 0.490 137 K N 0.966 121.338 120.400 -0.046 0.000 3.162 137 K HA -0.144 4.176 4.320 0.001 0.000 0.268 137 K C -0.477 176.092 176.600 -0.052 0.000 1.062 137 K CA 0.390 56.654 56.287 -0.038 0.000 0.769 137 K CB -0.988 31.499 32.500 -0.022 0.000 1.274 137 K HN 0.068 nan 8.250 nan 0.000 0.478 138 I N 1.360 121.881 120.570 -0.081 0.000 2.498 138 I HA 0.150 4.320 4.170 0.001 0.000 0.290 138 I C 0.968 177.027 176.117 -0.097 0.000 1.032 138 I CA -0.348 60.890 61.300 -0.103 0.000 1.073 138 I CB 1.837 39.744 38.000 -0.155 0.000 1.251 138 I HN 0.195 nan 8.210 nan 0.000 0.426 139 T N 4.172 118.687 114.554 -0.065 0.000 2.882 139 T HA 0.731 5.081 4.350 0.001 0.000 0.287 139 T C -0.041 174.650 174.700 -0.015 0.000 0.992 139 T CA -0.558 61.522 62.100 -0.033 0.000 1.076 139 T CB 1.698 70.572 68.868 0.009 0.000 0.961 139 T HN 0.489 nan 8.240 nan 0.000 0.490 140 V N -0.509 119.400 119.914 -0.009 0.000 3.160 140 V HA 0.888 5.009 4.120 0.001 0.000 0.310 140 V C -0.503 175.588 176.094 -0.006 0.000 1.181 140 V CA -0.961 61.359 62.300 0.034 0.000 1.047 140 V CB 1.824 33.694 31.823 0.078 0.000 1.068 140 V HN 0.994 nan 8.190 nan 0.000 0.441 141 T N 1.405 115.946 114.554 -0.021 0.000 2.807 141 T HA 0.704 5.054 4.350 0.001 0.000 0.279 141 T C -0.620 174.037 174.700 -0.071 0.000 0.993 141 T CA -0.341 61.740 62.100 -0.031 0.000 0.970 141 T CB 1.519 70.391 68.868 0.007 0.000 0.950 141 T HN 0.752 nan 8.240 nan 0.000 0.441 142 V N 2.349 122.231 119.914 -0.052 0.000 2.483 142 V HA 0.810 4.930 4.120 0.001 0.000 0.295 142 V C 0.585 176.705 176.094 0.044 0.000 1.035 142 V CA -0.644 61.629 62.300 -0.046 0.000 0.896 142 V CB 1.822 33.595 31.823 -0.082 0.000 0.986 142 V HN 1.034 nan 8.190 nan 0.000 0.447 143 G N 4.274 113.152 108.800 0.129 0.000 2.513 143 G HA2 0.787 4.748 3.960 0.001 0.000 0.317 143 G HA3 0.787 4.748 3.960 0.001 0.000 0.317 143 G C -1.239 173.774 174.900 0.189 0.000 1.277 143 G CA -0.467 44.744 45.100 0.184 0.000 0.955 143 G HN 0.587 nan 8.290 nan 0.000 0.484 144 I N 1.380 122.042 120.570 0.153 0.000 2.499 144 I HA 0.594 4.765 4.170 0.001 0.000 0.288 144 I C 0.013 176.206 176.117 0.127 0.000 1.048 144 I CA -0.402 61.006 61.300 0.181 0.000 1.062 144 I CB 2.280 40.402 38.000 0.204 0.000 1.238 144 I HN 0.567 nan 8.210 nan 0.000 0.426 145 S N 3.211 119.041 115.700 0.216 0.000 2.800 145 S HA 0.358 4.828 4.470 0.001 0.000 0.293 145 S C 0.334 175.122 174.600 0.314 0.000 1.209 145 S CA -0.630 57.677 58.200 0.178 0.000 0.884 145 S CB 1.306 64.618 63.200 0.187 0.000 1.244 145 S HN 0.717 nan 8.310 nan 0.000 0.540 146 K N 0.238 120.796 120.400 0.264 0.000 2.305 146 K HA 0.134 4.454 4.320 0.001 0.000 0.199 146 K C 0.286 177.027 176.600 0.235 0.000 1.047 146 K CA 0.790 57.228 56.287 0.250 0.000 0.976 146 K CB -0.446 32.161 32.500 0.179 0.000 0.765 146 K HN 0.480 nan 8.250 nan 0.000 0.474 147 N N -0.395 118.475 118.700 0.283 0.000 2.774 147 N HA 0.170 4.910 4.740 0.001 0.000 0.264 147 N C -0.283 175.393 175.510 0.277 0.000 1.415 147 N CA -1.102 52.127 53.050 0.298 0.000 0.815 147 N CB 1.232 39.982 38.487 0.438 0.000 1.514 147 N HN -0.249 nan 8.380 nan 0.000 0.523 148 K N -0.492 120.041 120.400 0.221 0.000 2.097 148 K HA -0.056 4.265 4.320 0.001 0.000 0.206 148 K C 1.332 177.954 176.600 0.038 0.000 1.049 148 K CA 1.380 57.703 56.287 0.059 0.000 0.933 148 K CB -0.362 31.917 32.500 -0.369 0.000 0.717 148 K HN 0.323 nan 8.250 nan 0.000 0.442 149 V N 0.665 120.535 119.914 -0.074 0.000 2.307 149 V HA -0.211 3.909 4.120 0.001 0.000 0.245 149 V C 1.873 177.749 176.094 -0.363 0.000 1.045 149 V CA 1.723 63.821 62.300 -0.336 0.000 1.024 149 V CB -0.466 30.940 31.823 -0.694 0.000 0.651 149 V HN 0.180 nan 8.190 nan 0.000 0.449 150 F N 0.236 120.153 119.950 -0.056 0.000 2.456 150 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 150 F C 2.286 178.080 175.800 -0.011 0.000 1.104 150 F CA 0.873 58.851 58.000 -0.038 0.000 1.435 150 F CB -0.501 38.489 39.000 -0.016 0.000 1.078 150 F HN 0.077 nan 8.300 nan 0.000 0.546 151 A N 0.287 123.201 122.820 0.158 0.000 1.897 151 A HA -0.195 4.126 4.320 0.001 0.000 0.215 151 A C 2.145 179.736 177.584 0.010 0.000 1.181 151 A CA 1.769 53.900 52.037 0.157 0.000 0.620 151 A CB -0.513 18.647 19.000 0.266 0.000 0.821 151 A HN 0.256 nan 8.150 nan 0.000 0.443 152 K N 0.525 120.754 120.400 -0.286 0.000 2.026 152 K HA -0.041 4.280 4.320 0.001 0.000 0.208 152 K C 1.569 178.040 176.600 -0.215 0.000 1.048 152 K CA 1.869 57.748 56.287 -0.680 0.000 0.929 152 K CB -0.662 31.402 32.500 -0.726 0.000 0.713 152 K HN 0.437 nan 8.250 nan 0.000 0.439 153 I N 0.843 121.318 120.570 -0.158 0.000 2.208 153 I HA -0.274 3.896 4.170 0.001 0.000 0.245 153 I C 2.356 178.482 176.117 0.015 0.000 1.097 153 I CA 1.235 62.487 61.300 -0.081 0.000 1.363 153 I CB -0.460 37.469 38.000 -0.118 0.000 1.051 153 I HN 0.360 nan 8.210 nan 0.000 0.413 154 A N 0.699 123.554 122.820 0.058 0.000 1.908 154 A HA -0.208 4.113 4.320 0.001 0.000 0.218 154 A C 2.540 180.180 177.584 0.092 0.000 1.181 154 A CA 1.997 54.084 52.037 0.083 0.000 0.627 154 A CB -0.856 18.203 19.000 0.100 0.000 0.818 154 A HN 0.443 nan 8.150 nan 0.000 0.445 155 A N -0.095 122.807 122.820 0.137 0.000 1.902 155 A HA -0.173 4.147 4.320 0.001 0.000 0.217 155 A C 1.780 179.434 177.584 0.117 0.000 1.181 155 A CA 1.808 53.945 52.037 0.166 0.000 0.623 155 A CB -0.601 18.613 19.000 0.356 0.000 0.818 155 A HN 0.466 nan 8.150 nan 0.000 0.443 156 D N -0.214 120.241 120.400 0.093 0.000 2.149 156 D HA -0.163 4.478 4.640 0.001 0.000 0.198 156 D C 1.950 178.283 176.300 0.055 0.000 0.990 156 D CA 1.491 55.530 54.000 0.065 0.000 0.839 156 D CB -0.351 40.465 40.800 0.026 0.000 0.948 156 D HN 0.514 nan 8.370 nan 0.000 0.460 157 M N 0.007 119.635 119.600 0.048 0.000 2.296 157 M HA -0.042 4.438 4.480 0.001 0.000 0.265 157 M C 1.851 178.175 176.300 0.040 0.000 1.064 157 M CA 1.029 56.353 55.300 0.040 0.000 1.109 157 M CB 0.137 32.760 32.600 0.037 0.000 1.396 157 M HN -0.063 nan 8.290 nan 0.000 0.430 158 A N 0.633 123.482 122.820 0.048 0.000 2.348 158 A HA 0.071 4.392 4.320 0.001 0.000 0.224 158 A C 0.779 178.379 177.584 0.028 0.000 1.227 158 A CA -0.336 51.723 52.037 0.037 0.000 0.885 158 A CB -0.298 18.728 19.000 0.044 0.000 0.933 158 A HN 0.433 nan 8.150 nan 0.000 0.506 159 K N 1.711 122.139 120.400 0.047 0.000 2.382 159 K HA 0.315 4.635 4.320 0.001 0.000 0.275 159 K C -2.555 174.046 176.600 0.002 0.000 1.009 159 K CA -0.882 55.438 56.287 0.054 0.000 0.970 159 K CB 0.535 33.111 32.500 0.126 0.000 0.934 159 K HN 0.113 nan 8.250 nan 0.000 0.479 160 P HA 0.114 nan 4.420 nan 0.000 0.285 160 P C -0.973 176.267 177.300 -0.100 0.000 1.285 160 P CA -0.624 62.389 63.100 -0.145 0.000 0.854 160 P CB 0.492 31.838 31.700 -0.589 0.000 1.180 161 N N -1.094 117.581 118.700 -0.041 0.000 2.698 161 N HA -0.154 4.586 4.740 0.001 0.000 0.258 161 N C -0.067 175.421 175.510 -0.036 0.000 0.978 161 N CA 1.239 54.271 53.050 -0.031 0.000 0.777 161 N CB -1.286 37.179 38.487 -0.037 0.000 0.907 161 N HN 0.750 nan 8.380 nan 0.000 0.543 162 G N -0.342 108.444 108.800 -0.024 0.000 3.108 162 G HA2 0.799 4.760 3.960 0.001 0.000 0.268 162 G HA3 0.799 4.760 3.960 0.001 0.000 0.268 162 G C -0.814 174.071 174.900 -0.025 0.000 1.361 162 G CA -0.457 44.634 45.100 -0.016 0.000 1.047 162 G HN 0.540 nan 8.290 nan 0.000 0.540 163 I N -0.778 119.787 120.570 -0.009 0.000 2.710 163 I HA 0.653 4.824 4.170 0.001 0.000 0.290 163 I C -1.625 174.537 176.117 0.074 0.000 1.318 163 I CA -0.811 60.472 61.300 -0.028 0.000 1.045 163 I CB 2.119 40.007 38.000 -0.186 0.000 1.307 163 I HN 0.585 nan 8.210 nan 0.000 0.424 164 K N 6.001 126.458 120.400 0.095 0.000 2.527 164 K HA 0.718 5.038 4.320 0.001 0.000 0.260 164 K C -2.195 174.475 176.600 0.116 0.000 0.937 164 K CA -0.623 55.742 56.287 0.131 0.000 0.826 164 K CB 2.606 35.156 32.500 0.083 0.000 1.359 164 K HN 0.408 nan 8.250 nan 0.000 0.434 165 V N 4.373 124.333 119.914 0.077 0.000 2.495 165 V HA 0.494 4.615 4.120 0.001 0.000 0.298 165 V C -0.368 175.639 176.094 -0.146 0.000 1.031 165 V CA -0.761 61.506 62.300 -0.055 0.000 0.871 165 V CB 1.618 33.381 31.823 -0.101 0.000 0.988 165 V HN 0.656 nan 8.190 nan 0.000 0.432 166 I N 4.598 125.041 120.570 -0.211 0.000 2.405 166 I HA 0.302 4.472 4.170 0.001 0.000 0.280 166 I C -0.368 175.539 176.117 -0.349 0.000 1.027 166 I CA -0.564 60.626 61.300 -0.182 0.000 1.161 166 I CB 1.459 39.434 38.000 -0.042 0.000 1.300 166 I HN 0.786 nan 8.210 nan 0.000 0.463 167 D N 3.398 123.580 120.400 -0.362 0.000 2.354 167 D HA 0.070 4.711 4.640 0.001 0.000 0.247 167 D C 0.693 176.901 176.300 -0.153 0.000 1.138 167 D CA -0.396 53.406 54.000 -0.330 0.000 0.958 167 D CB 0.879 41.569 40.800 -0.183 0.000 1.144 167 D HN 0.266 nan 8.370 nan 0.000 0.458 168 D N -0.162 120.213 120.400 -0.041 0.000 2.191 168 D HA -0.216 4.425 4.640 0.001 0.000 0.195 168 D C 1.486 177.726 176.300 -0.101 0.000 1.003 168 D CA 1.307 55.267 54.000 -0.067 0.000 0.867 168 D CB -0.033 40.755 40.800 -0.019 0.000 0.926 168 D HN 0.615 nan 8.370 nan 0.000 0.450 169 E N 0.084 120.237 120.200 -0.078 0.000 2.047 169 E HA -0.173 4.178 4.350 0.001 0.000 0.191 169 E C 1.982 178.526 176.600 -0.094 0.000 0.987 169 E CA 0.699 57.054 56.400 -0.075 0.000 0.799 169 E CB 0.018 29.685 29.700 -0.054 0.000 0.752 169 E HN 0.359 nan 8.360 nan 0.000 0.449 170 E N 0.216 120.352 120.200 -0.107 0.000 2.150 170 E HA -0.143 4.208 4.350 0.001 0.000 0.193 170 E C 2.079 178.592 176.600 -0.146 0.000 0.985 170 E CA 0.585 56.924 56.400 -0.102 0.000 0.814 170 E CB 0.257 29.902 29.700 -0.090 0.000 0.752 170 E HN 0.028 nan 8.360 nan 0.000 0.466 171 V N 1.475 121.243 119.914 -0.243 0.000 2.255 171 V HA -0.316 3.804 4.120 0.001 0.000 0.247 171 V C 2.262 178.173 176.094 -0.305 0.000 1.051 171 V CA 2.200 64.222 62.300 -0.464 0.000 1.018 171 V CB -0.425 31.038 31.823 -0.600 0.000 0.641 171 V HN 0.266 nan 8.190 nan 0.000 0.445 172 K N -0.489 119.792 120.400 -0.198 0.000 2.113 172 K HA -0.239 4.082 4.320 0.001 0.000 0.208 172 K C 2.397 178.951 176.600 -0.076 0.000 1.047 172 K CA 1.666 57.882 56.287 -0.118 0.000 0.928 172 K CB -0.282 32.167 32.500 -0.086 0.000 0.716 172 K HN 0.327 nan 8.250 nan 0.000 0.446 173 R N 1.237 121.695 120.500 -0.071 0.000 2.092 173 R HA -0.076 4.265 4.340 0.001 0.000 0.231 173 R C 2.133 178.423 176.300 -0.017 0.000 1.119 173 R CA 1.005 57.082 56.100 -0.039 0.000 0.970 173 R CB -0.138 30.141 30.300 -0.036 0.000 0.864 173 R HN 0.169 nan 8.270 nan 0.000 0.440 174 L N 0.508 121.724 121.223 -0.012 0.000 2.141 174 L HA -0.113 4.228 4.340 0.001 0.000 0.209 174 L C 2.369 179.289 176.870 0.083 0.000 1.094 174 L CA 0.879 55.755 54.840 0.059 0.000 0.763 174 L CB -0.265 41.886 42.059 0.153 0.000 0.908 174 L HN 0.229 nan 8.230 nan 0.000 0.437 175 I N -0.404 120.199 120.570 0.055 0.000 2.567 175 I HA -0.280 3.890 4.170 0.001 0.000 0.257 175 I C 2.734 178.869 176.117 0.030 0.000 1.184 175 I CA 1.189 62.528 61.300 0.064 0.000 1.451 175 I CB -0.232 37.782 38.000 0.024 0.000 1.089 175 I HN 0.284 nan 8.210 nan 0.000 0.441 176 R N 0.208 120.716 120.500 0.014 0.000 2.195 176 R HA -0.024 4.316 4.340 0.001 0.000 0.197 176 R C 1.933 178.237 176.300 0.008 0.000 0.990 176 R CA 0.563 56.667 56.100 0.006 0.000 1.048 176 R CB 0.341 30.639 30.300 -0.003 0.000 0.997 176 R HN 0.080 nan 8.270 nan 0.000 0.502 177 E N 0.274 120.482 120.200 0.012 0.000 2.216 177 E HA 0.040 4.390 4.350 0.001 0.000 0.192 177 E C -0.266 176.343 176.600 0.015 0.000 0.973 177 E CA 0.045 56.452 56.400 0.011 0.000 0.851 177 E CB 0.180 29.885 29.700 0.009 0.000 0.804 177 E HN 0.037 nan 8.360 nan 0.000 0.477 178 L N 2.057 123.296 121.223 0.027 0.000 2.455 178 L HA 0.069 4.409 4.340 0.001 0.000 0.272 178 L C -0.195 176.677 176.870 0.003 0.000 1.174 178 L CA 0.237 55.089 54.840 0.021 0.000 0.869 178 L CB 0.559 42.641 42.059 0.039 0.000 1.130 178 L HN -0.031 nan 8.230 nan 0.000 0.474 179 D N 3.850 124.248 120.400 -0.004 0.000 2.434 179 D HA -0.121 4.520 4.640 0.001 0.000 0.252 179 D C 1.284 177.572 176.300 -0.020 0.000 1.185 179 D CA 0.133 54.127 54.000 -0.010 0.000 0.886 179 D CB 0.737 41.531 40.800 -0.010 0.000 1.148 179 D HN 0.664 nan 8.370 nan 0.000 0.483 180 I N 4.772 125.330 120.570 -0.021 0.000 2.423 180 I HA -0.249 3.921 4.170 0.001 0.000 0.254 180 I C 2.054 178.152 176.117 -0.033 0.000 1.151 180 I CA 1.530 62.812 61.300 -0.031 0.000 1.421 180 I CB -0.021 37.965 38.000 -0.023 0.000 1.079 180 I HN 0.512 nan 8.210 nan 0.000 0.431 181 A N -0.533 122.272 122.820 -0.024 0.000 2.015 181 A HA -0.176 4.144 4.320 0.001 0.000 0.219 181 A C 1.869 179.434 177.584 -0.031 0.000 1.163 181 A CA 1.774 53.797 52.037 -0.022 0.000 0.646 181 A CB -0.638 18.352 19.000 -0.017 0.000 0.806 181 A HN 0.489 nan 8.150 nan 0.000 0.448 182 D N -0.264 120.114 120.400 -0.037 0.000 2.349 182 D HA 0.089 4.730 4.640 0.001 0.000 0.224 182 D C 0.027 176.280 176.300 -0.079 0.000 1.029 182 D CA 0.255 54.226 54.000 -0.047 0.000 0.879 182 D CB 0.123 40.901 40.800 -0.038 0.000 0.906 182 D HN 0.164 nan 8.370 nan 0.000 0.528 183 V N 2.803 122.664 119.914 -0.089 0.000 2.488 183 V HA 0.107 4.227 4.120 0.001 0.000 0.277 183 V C -1.984 174.063 176.094 -0.077 0.000 1.046 183 V CA -1.453 60.764 62.300 -0.137 0.000 0.986 183 V CB 1.045 32.775 31.823 -0.156 0.000 0.989 183 V HN -0.114 nan 8.190 nan 0.000 0.475 184 P HA 0.169 nan 4.420 nan 0.000 0.264 184 P C 0.955 178.266 177.300 0.019 0.000 1.183 184 P CA 1.474 64.543 63.100 -0.053 0.000 0.763 184 P CB 0.492 32.136 31.700 -0.095 0.000 0.807 185 G N 2.381 111.166 108.800 -0.025 0.000 2.195 185 G HA2 -0.181 3.780 3.960 0.001 0.000 0.246 185 G HA3 -0.181 3.780 3.960 0.001 0.000 0.246 185 G C 0.001 174.898 174.900 -0.005 0.000 0.984 185 G CA -0.486 44.584 45.100 -0.050 0.000 0.633 185 G HN 0.473 nan 8.290 nan 0.000 0.525 186 I N 2.417 122.996 120.570 0.014 0.000 2.330 186 I HA 0.557 4.727 4.170 0.001 0.000 0.286 186 I C 1.127 177.238 176.117 -0.010 0.000 1.025 186 I CA -0.334 60.972 61.300 0.010 0.000 1.197 186 I CB 0.267 38.275 38.000 0.013 0.000 1.358 186 I HN 0.156 nan 8.210 nan 0.000 0.467 187 G N 4.515 113.307 108.800 -0.013 0.000 2.557 187 G HA2 0.260 4.221 3.960 0.001 0.000 0.302 187 G HA3 0.260 4.221 3.960 0.001 0.000 0.302 187 G C 0.728 175.619 174.900 -0.014 0.000 1.311 187 G CA -0.416 44.673 45.100 -0.017 0.000 1.030 187 G HN 0.524 nan 8.290 nan 0.000 0.509 188 N N -0.300 118.391 118.700 -0.015 0.000 2.094 188 N HA -0.154 4.587 4.740 0.001 0.000 0.191 188 N C 2.057 177.560 175.510 -0.012 0.000 1.023 188 N CA 0.964 54.007 53.050 -0.013 0.000 0.857 188 N CB -0.165 38.314 38.487 -0.013 0.000 1.013 188 N HN 0.313 nan 8.380 nan 0.000 0.426 189 I N 0.949 121.510 120.570 -0.014 0.000 2.113 189 I HA -0.189 3.981 4.170 0.001 0.000 0.238 189 I C 1.882 177.992 176.117 -0.012 0.000 1.070 189 I CA 1.453 62.745 61.300 -0.014 0.000 1.332 189 I CB -1.578 36.413 38.000 -0.016 0.000 1.044 189 I HN 0.169 nan 8.210 nan 0.000 0.402 190 T N 1.367 115.914 114.554 -0.011 0.000 2.867 190 T HA -0.061 4.289 4.350 0.001 0.000 0.268 190 T C 2.041 176.737 174.700 -0.006 0.000 1.057 190 T CA 1.296 63.392 62.100 -0.007 0.000 1.136 190 T CB -0.293 68.574 68.868 -0.001 0.000 0.874 190 T HN 0.441 nan 8.240 nan 0.000 0.466 191 A N 1.538 124.353 122.820 -0.008 0.000 1.883 191 A HA -0.151 4.170 4.320 0.001 0.000 0.217 191 A C 2.253 179.832 177.584 -0.009 0.000 1.186 191 A CA 1.816 53.848 52.037 -0.008 0.000 0.624 191 A CB -0.568 18.426 19.000 -0.010 0.000 0.822 191 A HN 0.377 nan 8.150 nan 0.000 0.444 192 E N 0.169 120.363 120.200 -0.009 0.000 2.106 192 E HA -0.122 4.229 4.350 0.001 0.000 0.192 192 E C 1.981 178.576 176.600 -0.010 0.000 0.984 192 E CA 1.550 57.944 56.400 -0.009 0.000 0.806 192 E CB -0.184 29.510 29.700 -0.010 0.000 0.750 192 E HN 0.664 nan 8.360 nan 0.000 0.458 193 K N -0.183 120.211 120.400 -0.011 0.000 2.057 193 K HA -0.061 4.259 4.320 0.001 0.000 0.206 193 K C 2.211 178.804 176.600 -0.011 0.000 1.050 193 K CA 1.165 57.445 56.287 -0.012 0.000 0.935 193 K CB -0.207 32.284 32.500 -0.015 0.000 0.715 193 K HN 0.160 nan 8.250 nan 0.000 0.439 194 L N 1.205 122.423 121.223 -0.009 0.000 2.131 194 L HA -0.184 4.156 4.340 0.001 0.000 0.210 194 L C 2.301 179.167 176.870 -0.006 0.000 1.092 194 L CA 1.256 56.092 54.840 -0.007 0.000 0.759 194 L CB -0.345 41.712 42.059 -0.005 0.000 0.903 194 L HN 0.167 nan 8.230 nan 0.000 0.435 195 K N 0.441 120.837 120.400 -0.007 0.000 2.001 195 K HA -0.167 4.153 4.320 0.001 0.000 0.208 195 K C 2.112 178.708 176.600 -0.006 0.000 1.048 195 K CA 1.316 57.600 56.287 -0.006 0.000 0.932 195 K CB -0.096 32.400 32.500 -0.006 0.000 0.715 195 K HN 0.196 nan 8.250 nan 0.000 0.437 196 K N 0.819 121.215 120.400 -0.007 0.000 2.218 196 K HA -0.130 4.191 4.320 0.001 0.000 0.205 196 K C 1.804 178.400 176.600 -0.007 0.000 1.046 196 K CA 1.030 57.313 56.287 -0.007 0.000 0.933 196 K CB -0.103 32.392 32.500 -0.009 0.000 0.728 196 K HN 0.146 nan 8.250 nan 0.000 0.454 197 L N -0.290 120.929 121.223 -0.008 0.000 2.591 197 L HA 0.064 4.404 4.340 0.001 0.000 0.228 197 L C 0.904 177.773 176.870 -0.003 0.000 1.133 197 L CA 0.258 55.094 54.840 -0.007 0.000 0.880 197 L CB -0.022 42.032 42.059 -0.009 0.000 1.033 197 L HN 0.431 nan 8.230 nan 0.000 0.450 198 G N 1.225 110.024 108.800 -0.003 0.000 2.160 198 G HA2 -0.272 3.689 3.960 0.001 0.000 0.244 198 G HA3 -0.272 3.689 3.960 0.001 0.000 0.244 198 G C 0.047 174.947 174.900 -0.000 0.000 1.022 198 G CA -0.224 44.875 45.100 -0.001 0.000 0.741 198 G HN 0.315 nan 8.290 nan 0.000 0.508 199 I N 0.325 120.894 120.570 -0.001 0.000 2.371 199 I HA 0.309 4.480 4.170 0.001 0.000 0.282 199 I C 0.460 176.575 176.117 -0.003 0.000 1.031 199 I CA -0.760 60.539 61.300 -0.001 0.000 1.180 199 I CB 1.239 39.239 38.000 0.001 0.000 1.336 199 I HN 0.050 nan 8.210 nan 0.000 0.467 200 N N 4.305 123.003 118.700 -0.003 0.000 2.184 200 N HA 0.152 4.893 4.740 0.001 0.000 0.206 200 N C -0.456 175.051 175.510 -0.006 0.000 1.151 200 N CA 0.058 53.105 53.050 -0.005 0.000 0.878 200 N CB 0.591 39.076 38.487 -0.004 0.000 1.014 200 N HN 0.344 nan 8.380 nan 0.000 0.512 201 K N -0.028 120.369 120.400 -0.004 0.000 2.512 201 K HA 0.310 4.630 4.320 0.001 0.000 0.263 201 K C 0.514 177.111 176.600 -0.005 0.000 0.966 201 K CA -0.618 55.667 56.287 -0.003 0.000 0.851 201 K CB 1.676 34.177 32.500 0.002 0.000 1.395 201 K HN -0.154 nan 8.250 nan 0.000 0.440 202 L N 0.824 122.044 121.223 -0.005 0.000 2.013 202 L HA -0.233 4.107 4.340 0.001 0.000 0.212 202 L C 2.356 179.227 176.870 0.002 0.000 1.073 202 L CA 1.438 56.272 54.840 -0.010 0.000 0.753 202 L CB -0.415 41.646 42.059 0.003 0.000 0.890 202 L HN 0.491 nan 8.230 nan 0.000 0.432 203 V N 0.332 120.251 119.914 0.008 0.000 2.317 203 V HA -0.354 3.766 4.120 0.001 0.000 0.251 203 V C 1.965 178.064 176.094 0.009 0.000 1.065 203 V CA 2.423 64.728 62.300 0.009 0.000 1.049 203 V CB -0.444 31.383 31.823 0.006 0.000 0.651 203 V HN 0.511 nan 8.190 nan 0.000 0.450 204 D N 0.032 120.437 120.400 0.007 0.000 2.265 204 D HA -0.138 4.502 4.640 0.001 0.000 0.208 204 D C 2.233 178.542 176.300 0.015 0.000 0.977 204 D CA 1.771 55.776 54.000 0.009 0.000 0.871 204 D CB -0.402 40.401 40.800 0.005 0.000 0.925 204 D HN 0.774 nan 8.370 nan 0.000 0.485 205 T N -1.729 112.835 114.554 0.017 0.000 3.035 205 T HA -0.021 4.330 4.350 0.001 0.000 0.268 205 T C 2.041 176.768 174.700 0.046 0.000 1.109 205 T CA 0.348 62.467 62.100 0.031 0.000 1.119 205 T CB -0.300 68.587 68.868 0.031 0.000 0.900 205 T HN 0.166 nan 8.240 nan 0.000 0.503 206 L N 1.758 123.002 121.223 0.034 0.000 2.418 206 L HA 0.177 4.517 4.340 0.001 0.000 0.218 206 L C 2.450 179.340 176.870 0.033 0.000 1.125 206 L CA 0.840 55.702 54.840 0.036 0.000 0.835 206 L CB -0.320 41.752 42.059 0.022 0.000 0.953 206 L HN 0.414 nan 8.230 nan 0.000 0.454 207 S N -0.564 115.153 115.700 0.027 0.000 2.622 207 S HA 0.287 4.757 4.470 0.001 0.000 0.236 207 S C 0.369 174.986 174.600 0.027 0.000 0.956 207 S CA -0.421 57.793 58.200 0.023 0.000 0.971 207 S CB -0.181 63.028 63.200 0.015 0.000 0.782 207 S HN 0.053 nan 8.310 nan 0.000 0.468 208 I N 1.114 121.708 120.570 0.039 0.000 2.934 208 I HA 0.422 4.592 4.170 0.001 0.000 0.306 208 I C -0.079 176.077 176.117 0.064 0.000 1.110 208 I CA -0.908 60.416 61.300 0.040 0.000 1.019 208 I CB 1.932 39.952 38.000 0.032 0.000 1.227 208 I HN 0.232 nan 8.210 nan 0.000 0.434 209 E N 2.551 122.783 120.200 0.054 0.000 2.299 209 E HA -0.002 4.348 4.350 0.001 0.000 0.272 209 E C 0.389 177.051 176.600 0.104 0.000 1.043 209 E CA -0.037 56.409 56.400 0.077 0.000 0.895 209 E CB 0.789 30.516 29.700 0.045 0.000 1.011 209 E HN 0.428 nan 8.360 nan 0.000 0.432 210 F N 4.372 124.326 119.950 0.007 0.000 2.063 210 F HA -0.292 4.234 4.527 -0.002 0.000 0.298 210 F C 1.417 177.223 175.800 0.009 0.000 1.109 210 F CA 2.098 60.103 58.000 0.009 0.000 1.212 210 F CB 0.052 39.058 39.000 0.010 0.000 0.973 210 F HN 0.478 nan 8.300 nan 0.000 0.480 211 D N 0.016 120.375 120.400 -0.069 0.000 2.263 211 D HA -0.171 4.469 4.640 0.001 0.000 0.208 211 D C 2.209 178.408 176.300 -0.168 0.000 0.971 211 D CA 1.052 54.947 54.000 -0.175 0.000 0.867 211 D CB -0.314 40.474 40.800 -0.020 0.000 0.929 211 D HN 0.374 nan 8.370 nan 0.000 0.492 212 K N 0.068 120.406 120.400 -0.103 0.000 2.076 212 K HA -0.005 4.316 4.320 0.001 0.000 0.204 212 K C 2.129 178.661 176.600 -0.114 0.000 1.051 212 K CA 0.248 56.487 56.287 -0.079 0.000 0.949 212 K CB -0.054 32.426 32.500 -0.034 0.000 0.726 212 K HN 0.098 nan 8.250 nan 0.000 0.443 213 L N 1.437 122.576 121.223 -0.140 0.000 1.955 213 L HA -0.253 4.088 4.340 0.001 0.000 0.213 213 L C 2.639 179.378 176.870 -0.218 0.000 1.072 213 L CA 1.764 56.519 54.840 -0.142 0.000 0.755 213 L CB -0.456 41.538 42.059 -0.108 0.000 0.888 213 L HN 0.252 nan 8.230 nan 0.000 0.432 214 K N -0.412 119.728 120.400 -0.432 0.000 2.127 214 K HA -0.216 4.105 4.320 0.001 0.000 0.208 214 K C 1.820 178.288 176.600 -0.219 0.000 1.047 214 K CA 1.726 57.765 56.287 -0.414 0.000 0.927 214 K CB -0.404 31.687 32.500 -0.682 0.000 0.716 214 K HN 0.469 nan 8.250 nan 0.000 0.450 215 G N 0.762 109.450 108.800 -0.187 0.000 2.422 215 G HA2 -0.253 3.707 3.960 0.001 0.000 0.218 215 G HA3 -0.253 3.707 3.960 0.001 0.000 0.218 215 G C 1.395 176.247 174.900 -0.081 0.000 1.146 215 G CA 0.881 45.914 45.100 -0.111 0.000 0.769 215 G HN 0.347 nan 8.290 nan 0.000 0.547 216 M N 0.111 119.663 119.600 -0.080 0.000 2.486 216 M HA 0.331 4.812 4.480 0.001 0.000 0.264 216 M C 1.987 178.258 176.300 -0.047 0.000 1.125 216 M CA 0.697 55.965 55.300 -0.054 0.000 1.144 216 M CB 0.285 32.859 32.600 -0.043 0.000 1.353 216 M HN 0.400 nan 8.290 nan 0.000 0.466 217 I N -3.680 116.857 120.570 -0.055 0.000 4.240 217 I HA 0.522 4.692 4.170 0.001 0.000 0.331 217 I C 0.422 176.517 176.117 -0.037 0.000 1.381 217 I CA -0.043 61.236 61.300 -0.036 0.000 1.136 217 I CB 0.489 38.479 38.000 -0.017 0.000 1.137 217 I HN 0.208 nan 8.210 nan 0.000 0.411 218 G N 2.402 111.166 108.800 -0.060 0.000 2.650 218 G HA2 -0.213 3.747 3.960 0.001 0.000 0.686 218 G HA3 -0.213 3.747 3.960 0.001 0.000 0.686 218 G C 0.016 174.884 174.900 -0.055 0.000 1.205 218 G CA 0.110 45.179 45.100 -0.053 0.000 0.781 218 G HN 0.469 nan 8.290 nan 0.000 0.648 219 E N 0.505 120.681 120.200 -0.041 0.000 2.058 219 E HA -0.029 4.321 4.350 0.001 0.000 0.194 219 E C 2.815 179.465 176.600 0.083 0.000 0.997 219 E CA 2.563 58.967 56.400 0.007 0.000 0.801 219 E CB -0.238 29.488 29.700 0.043 0.000 0.746 219 E HN 1.247 nan 8.360 nan 0.000 0.450 220 A N 0.861 123.716 122.820 0.058 0.000 1.865 220 A HA -0.232 4.088 4.320 0.001 0.000 0.217 220 A C 2.171 179.818 177.584 0.105 0.000 1.191 220 A CA 2.057 54.137 52.037 0.071 0.000 0.623 220 A CB -0.595 18.417 19.000 0.020 0.000 0.826 220 A HN 0.186 nan 8.150 nan 0.000 0.444 221 K N -0.142 120.302 120.400 0.074 0.000 2.057 221 K HA 0.010 4.331 4.320 0.001 0.000 0.207 221 K C 2.038 178.747 176.600 0.181 0.000 1.049 221 K CA 1.478 57.839 56.287 0.123 0.000 0.931 221 K CB -0.492 32.045 32.500 0.062 0.000 0.714 221 K HN 0.360 nan 8.250 nan 0.000 0.440 222 A N 0.953 123.845 122.820 0.120 0.000 1.883 222 A HA -0.218 4.102 4.320 0.001 0.000 0.217 222 A C 1.912 179.657 177.584 0.268 0.000 1.186 222 A CA 1.978 54.099 52.037 0.139 0.000 0.624 222 A CB -0.455 18.542 19.000 -0.005 0.000 0.822 222 A HN 0.340 nan 8.150 nan 0.000 0.444 223 K N -1.916 118.667 120.400 0.305 0.000 2.148 223 K HA -0.111 4.209 4.320 0.001 0.000 0.204 223 K C 1.953 178.700 176.600 0.245 0.000 1.050 223 K CA 1.394 57.844 56.287 0.272 0.000 0.942 223 K CB -0.318 32.319 32.500 0.228 0.000 0.724 223 K HN 0.629 nan 8.250 nan 0.000 0.446 224 Y N 1.892 122.263 120.300 0.119 0.000 2.114 224 Y HA -0.189 4.363 4.550 0.002 0.000 0.284 224 Y C 1.740 177.691 175.900 0.085 0.000 1.143 224 Y CA 1.367 59.538 58.100 0.118 0.000 1.135 224 Y CB -0.375 38.124 38.460 0.066 0.000 0.980 224 Y HN -0.105 nan 8.280 nan 0.000 0.499 225 L N -0.441 120.767 121.223 -0.026 0.000 2.027 225 L HA -0.209 4.131 4.340 0.001 0.000 0.206 225 L C 2.534 179.368 176.870 -0.059 0.000 1.074 225 L CA 1.480 56.223 54.840 -0.163 0.000 0.745 225 L CB -0.598 41.438 42.059 -0.038 0.000 0.898 225 L HN 0.261 nan 8.230 nan 0.000 0.433 226 I N -0.829 119.768 120.570 0.045 0.000 2.163 226 I HA -0.351 3.819 4.170 0.001 0.000 0.243 226 I C 2.863 179.001 176.117 0.036 0.000 1.085 226 I CA 1.470 62.804 61.300 0.057 0.000 1.347 226 I CB -0.320 37.741 38.000 0.102 0.000 1.044 226 I HN 0.216 nan 8.210 nan 0.000 0.408 227 S N 0.777 116.511 115.700 0.057 0.000 2.374 227 S HA -0.175 4.296 4.470 0.001 0.000 0.227 227 S C 2.017 176.670 174.600 0.090 0.000 1.037 227 S CA 1.489 59.739 58.200 0.083 0.000 1.024 227 S CB -0.286 63.007 63.200 0.154 0.000 0.861 227 S HN 0.317 nan 8.310 nan 0.000 0.456 228 L N 0.649 121.880 121.223 0.014 0.000 2.156 228 L HA 0.042 4.383 4.340 0.001 0.000 0.208 228 L C 2.804 179.713 176.870 0.064 0.000 1.095 228 L CA 1.011 55.864 54.840 0.022 0.000 0.770 228 L CB -0.528 41.388 42.059 -0.238 0.000 0.914 228 L HN 0.381 nan 8.230 nan 0.000 0.439 229 A N 0.005 122.835 122.820 0.017 0.000 1.969 229 A HA -0.142 4.179 4.320 0.001 0.000 0.218 229 A C 2.171 179.771 177.584 0.027 0.000 1.169 229 A CA 1.116 53.169 52.037 0.025 0.000 0.635 229 A CB -0.361 18.646 19.000 0.012 0.000 0.810 229 A HN 0.330 nan 8.150 nan 0.000 0.445 230 R N -0.430 120.088 120.500 0.031 0.000 2.325 230 R HA 0.021 4.362 4.340 0.001 0.000 0.214 230 R C -0.132 176.185 176.300 0.028 0.000 0.961 230 R CA 0.447 56.561 56.100 0.023 0.000 1.086 230 R CB -0.110 30.201 30.300 0.019 0.000 1.037 230 R HN 0.436 nan 8.270 nan 0.000 0.493 231 D N 1.597 122.022 120.400 0.041 0.000 2.708 231 D HA -0.195 4.445 4.640 0.001 0.000 0.236 231 D C -0.096 176.241 176.300 0.062 0.000 1.146 231 D CA 1.066 55.087 54.000 0.035 0.000 0.662 231 D CB -0.662 40.125 40.800 -0.021 0.000 1.059 231 D HN 0.501 nan 8.370 nan 0.000 0.428 232 E N -1.067 119.189 120.200 0.094 0.000 2.572 232 E HA -0.007 4.344 4.350 0.001 0.000 0.220 232 E C 0.338 177.006 176.600 0.113 0.000 0.945 232 E CA -0.530 55.919 56.400 0.082 0.000 1.070 232 E CB 0.538 30.267 29.700 0.047 0.000 1.090 232 E HN 0.434 nan 8.360 nan 0.000 0.506 233 Y N 2.079 122.410 120.300 0.052 0.000 2.717 233 Y HA -0.019 4.531 4.550 -0.000 0.000 0.330 233 Y C 0.452 176.394 175.900 0.069 0.000 1.217 233 Y CA 0.715 58.851 58.100 0.059 0.000 1.506 233 Y CB 0.355 38.849 38.460 0.056 0.000 1.268 233 Y HN -0.120 nan 8.280 nan 0.000 0.561 234 N N 4.387 122.770 118.700 -0.528 0.000 2.581 234 N HA -0.017 4.724 4.740 0.001 0.000 0.274 234 N C -1.419 173.849 175.510 -0.403 0.000 1.629 234 N CA -0.144 52.722 53.050 -0.308 0.000 0.884 234 N CB 0.226 38.650 38.487 -0.106 0.000 1.423 234 N HN 0.682 nan 8.380 nan 0.000 0.507 235 E N 1.819 121.578 120.200 -0.734 0.000 2.414 235 E HA 0.166 4.516 4.350 0.001 0.000 0.263 235 E C -2.017 174.470 176.600 -0.188 0.000 1.000 235 E CA -0.997 55.160 56.400 -0.405 0.000 0.914 235 E CB 0.589 30.072 29.700 -0.361 0.000 0.948 235 E HN 0.341 nan 8.360 nan 0.000 0.444 236 P HA 0.199 nan 4.420 nan 0.000 0.274 236 P C -0.088 177.178 177.300 -0.056 0.000 1.231 236 P CA -0.229 62.831 63.100 -0.067 0.000 0.790 236 P CB 0.740 32.409 31.700 -0.053 0.000 0.951 237 I N 3.046 123.602 120.570 -0.024 0.000 2.308 237 I HA 0.212 4.383 4.170 0.001 0.000 0.293 237 I C 1.217 177.343 176.117 0.015 0.000 1.078 237 I CA -0.048 61.249 61.300 -0.006 0.000 1.292 237 I CB 0.083 38.112 38.000 0.047 0.000 1.423 237 I HN 0.149 nan 8.210 nan 0.000 0.493 238 R N 3.443 123.949 120.500 0.010 0.000 2.873 238 R HA 0.532 4.873 4.340 0.001 0.000 0.264 238 R C -0.522 175.802 176.300 0.039 0.000 1.026 238 R CA -0.951 55.162 56.100 0.021 0.000 1.002 238 R CB 1.807 32.112 30.300 0.007 0.000 1.174 238 R HN 0.349 nan 8.270 nan 0.000 0.488 239 T N 2.720 117.297 114.554 0.039 0.000 2.779 239 T HA 0.188 4.538 4.350 0.001 0.000 0.296 239 T C 0.223 174.949 174.700 0.044 0.000 0.938 239 T CA -0.087 62.041 62.100 0.047 0.000 1.119 239 T CB 0.249 69.142 68.868 0.042 0.000 0.891 239 T HN 0.183 nan 8.240 nan 0.000 0.526 240 R N 1.758 122.289 120.500 0.052 0.000 2.428 240 R HA 0.660 5.000 4.340 0.001 0.000 0.294 240 R C -0.594 175.738 176.300 0.054 0.000 1.000 240 R CA -0.749 55.381 56.100 0.049 0.000 0.960 240 R CB 1.557 31.890 30.300 0.055 0.000 1.076 240 R HN 0.385 nan 8.270 nan 0.000 0.475 241 V N 2.743 122.690 119.914 0.056 0.000 2.680 241 V HA 0.370 4.491 4.120 0.001 0.000 0.309 241 V C -0.314 175.834 176.094 0.089 0.000 1.052 241 V CA -1.038 61.305 62.300 0.071 0.000 0.908 241 V CB 1.845 33.712 31.823 0.073 0.000 1.001 241 V HN 0.687 nan 8.190 nan 0.000 0.431 242 R N 4.026 124.595 120.500 0.115 0.000 2.638 242 R HA 0.115 4.455 4.340 0.001 0.000 0.268 242 R C 0.671 177.097 176.300 0.210 0.000 1.006 242 R CA 1.076 57.271 56.100 0.158 0.000 1.088 242 R CB 0.374 30.780 30.300 0.177 0.000 0.950 242 R HN 0.797 nan 8.270 nan 0.000 0.419 243 K N 0.408 120.884 120.400 0.127 0.000 2.502 243 K HA 0.237 4.557 4.320 0.001 0.000 0.211 243 K C -0.577 175.870 176.600 -0.254 0.000 1.259 243 K CA 0.007 56.265 56.287 -0.049 0.000 0.983 243 K CB 1.113 33.573 32.500 -0.067 0.000 1.054 243 K HN 0.435 nan 8.250 nan 0.000 0.572 244 S N 0.694 116.386 115.700 -0.014 0.000 2.541 244 S HA 0.544 5.014 4.470 0.001 0.000 0.271 244 S C -1.525 173.201 174.600 0.210 0.000 1.133 244 S CA -0.711 57.493 58.200 0.006 0.000 0.876 244 S CB 1.923 65.097 63.200 -0.043 0.000 1.105 244 S HN -0.005 nan 8.310 nan 0.000 0.470 245 I N 2.016 122.759 120.570 0.289 0.000 2.569 245 I HA 0.738 4.908 4.170 0.001 0.000 0.290 245 I C 0.422 176.687 176.117 0.246 0.000 1.088 245 I CA -0.189 61.268 61.300 0.263 0.000 1.047 245 I CB 1.280 39.444 38.000 0.274 0.000 1.237 245 I HN 0.830 nan 8.210 nan 0.000 0.421 246 G N 4.555 113.463 108.800 0.179 0.000 2.687 246 G HA2 0.804 4.764 3.960 0.001 0.000 0.291 246 G HA3 0.804 4.764 3.960 0.001 0.000 0.291 246 G C -1.676 173.310 174.900 0.143 0.000 1.420 246 G CA -0.675 44.519 45.100 0.156 0.000 0.796 246 G HN 0.494 nan 8.290 nan 0.000 0.485 247 R N -1.048 119.527 120.500 0.124 0.000 2.561 247 R HA 0.682 5.022 4.340 0.001 0.000 0.266 247 R C -2.188 174.165 176.300 0.087 0.000 1.091 247 R CA -0.586 55.584 56.100 0.117 0.000 0.927 247 R CB 1.513 31.904 30.300 0.151 0.000 1.240 247 R HN 0.771 nan 8.270 nan 0.000 0.449 248 I N 4.859 125.473 120.570 0.072 0.000 2.610 248 I HA 0.620 4.791 4.170 0.001 0.000 0.289 248 I C -1.368 174.777 176.117 0.047 0.000 1.163 248 I CA -0.847 60.482 61.300 0.049 0.000 1.044 248 I CB 1.964 39.980 38.000 0.027 0.000 1.251 248 I HN 0.572 nan 8.210 nan 0.000 0.424 249 V N 2.321 122.259 119.914 0.040 0.000 2.864 249 V HA 0.649 4.769 4.120 0.001 0.000 0.314 249 V C -0.147 175.917 176.094 -0.050 0.000 1.073 249 V CA -0.419 61.903 62.300 0.035 0.000 0.956 249 V CB 1.603 33.495 31.823 0.114 0.000 1.023 249 V HN 0.691 nan 8.190 nan 0.000 0.435 250 T N 5.550 120.068 114.554 -0.062 0.000 2.817 250 T HA 0.498 4.849 4.350 0.001 0.000 0.293 250 T C 0.118 174.654 174.700 -0.273 0.000 0.964 250 T CA -0.119 61.901 62.100 -0.132 0.000 1.085 250 T CB 0.572 69.396 68.868 -0.074 0.000 0.921 250 T HN 0.695 nan 8.240 nan 0.000 0.502 251 M N 2.946 122.269 119.600 -0.463 0.000 2.255 251 M HA 0.265 4.745 4.480 0.001 0.000 0.336 251 M C 1.691 177.831 176.300 -0.267 0.000 1.135 251 M CA -0.785 54.033 55.300 -0.803 0.000 1.145 251 M CB 0.693 32.781 32.600 -0.854 0.000 1.473 251 M HN 0.421 nan 8.290 nan 0.000 0.462 252 K N 1.569 121.931 120.400 -0.063 0.000 2.074 252 K HA -0.123 4.198 4.320 0.001 0.000 0.209 252 K C 0.519 177.132 176.600 0.021 0.000 1.048 252 K CA 1.540 57.857 56.287 0.051 0.000 0.926 252 K CB -0.001 32.581 32.500 0.137 0.000 0.713 252 K HN 0.722 nan 8.250 nan 0.000 0.444 253 R N 0.014 120.511 120.500 -0.005 0.000 2.774 253 R HA 0.335 4.675 4.340 0.001 0.000 0.272 253 R C -0.715 175.564 176.300 -0.036 0.000 1.000 253 R CA -0.898 55.203 56.100 0.001 0.000 0.906 253 R CB 0.582 30.899 30.300 0.029 0.000 1.227 253 R HN -0.250 nan 8.270 nan 0.000 0.468 254 N N 0.410 119.096 118.700 -0.023 0.000 2.444 254 N HA 0.247 4.987 4.740 0.001 0.000 0.255 254 N C -0.549 174.948 175.510 -0.022 0.000 1.255 254 N CA -0.016 53.013 53.050 -0.034 0.000 0.933 254 N CB 1.264 39.739 38.487 -0.020 0.000 1.143 254 N HN 0.650 nan 8.380 nan 0.000 0.453 255 S N -0.503 115.181 115.700 -0.027 0.000 2.615 255 S HA 0.486 4.957 4.470 0.001 0.000 0.268 255 S C -0.561 174.032 174.600 -0.012 0.000 1.146 255 S CA -0.704 57.489 58.200 -0.011 0.000 0.818 255 S CB 1.026 64.227 63.200 0.002 0.000 1.111 255 S HN 0.607 nan 8.310 nan 0.000 0.465 256 R N 0.450 120.948 120.500 -0.003 0.000 2.539 256 R HA 0.225 4.565 4.340 0.001 0.000 0.342 256 R C -0.479 175.822 176.300 0.001 0.000 0.941 256 R CA -0.303 55.794 56.100 -0.004 0.000 1.146 256 R CB 0.227 30.526 30.300 -0.002 0.000 1.541 256 R HN 0.548 nan 8.270 nan 0.000 0.525 257 N N 2.013 120.718 118.700 0.007 0.000 2.401 257 N HA -0.018 4.722 4.740 0.001 0.000 0.255 257 N C 0.991 176.507 175.510 0.009 0.000 1.110 257 N CA -0.116 52.941 53.050 0.011 0.000 0.949 257 N CB 0.993 39.491 38.487 0.018 0.000 1.110 257 N HN 0.007 nan 8.380 nan 0.000 0.490 258 L N 3.585 124.811 121.223 0.005 0.000 1.997 258 L HA -0.166 4.175 4.340 0.001 0.000 0.216 258 L C 1.675 178.538 176.870 -0.013 0.000 1.074 258 L CA 1.905 56.742 54.840 -0.005 0.000 0.763 258 L CB -0.396 41.666 42.059 0.006 0.000 0.890 258 L HN 0.612 nan 8.230 nan 0.000 0.434 259 E N -0.578 119.625 120.200 0.005 0.000 2.338 259 E HA -0.238 4.112 4.350 0.001 0.000 0.197 259 E C 2.054 178.656 176.600 0.004 0.000 1.007 259 E CA 1.061 57.466 56.400 0.007 0.000 0.849 259 E CB -0.002 29.712 29.700 0.023 0.000 0.774 259 E HN 0.705 nan 8.360 nan 0.000 0.506 260 E N 0.149 120.362 120.200 0.021 0.000 2.122 260 E HA -0.018 4.332 4.350 0.001 0.000 0.190 260 E C 1.983 178.651 176.600 0.113 0.000 0.977 260 E CA 0.272 56.707 56.400 0.058 0.000 0.820 260 E CB 0.178 29.916 29.700 0.064 0.000 0.770 260 E HN 0.169 nan 8.360 nan 0.000 0.462 261 I N 0.511 121.120 120.570 0.064 0.000 2.480 261 I HA -0.147 4.023 4.170 0.001 0.000 0.251 261 I C 2.268 178.375 176.117 -0.016 0.000 1.124 261 I CA 0.433 61.786 61.300 0.088 0.000 1.444 261 I CB -0.130 37.870 38.000 0.000 0.000 1.098 261 I HN -0.007 nan 8.210 nan 0.000 0.428 262 K N 1.054 121.340 120.400 -0.190 0.000 2.049 262 K HA -0.233 4.088 4.320 0.001 0.000 0.219 262 K C -0.385 175.834 176.600 -0.634 0.000 1.056 262 K CA 2.251 58.198 56.287 -0.567 0.000 0.946 262 K CB -1.424 30.785 32.500 -0.485 0.000 0.723 262 K HN 0.229 nan 8.250 nan 0.000 0.453 263 P HA -0.180 nan 4.420 nan 0.000 0.216 263 P C 0.840 178.031 177.300 -0.183 0.000 1.150 263 P CA 1.448 64.439 63.100 -0.183 0.000 0.843 263 P CB -0.037 31.512 31.700 -0.252 0.000 0.787 264 Y N -1.468 118.778 120.300 -0.090 0.000 2.243 264 Y HA -0.063 4.488 4.550 0.001 0.000 0.293 264 Y C 2.251 178.114 175.900 -0.062 0.000 1.124 264 Y CA 0.606 58.677 58.100 -0.047 0.000 1.159 264 Y CB -1.283 37.149 38.460 -0.047 0.000 1.008 264 Y HN -0.143 nan 8.280 nan 0.000 0.527 265 L N -0.892 120.330 121.223 -0.003 0.000 2.046 265 L HA -0.194 4.146 4.340 0.001 0.000 0.208 265 L C 1.820 178.688 176.870 -0.004 0.000 1.077 265 L CA 1.807 56.603 54.840 -0.073 0.000 0.747 265 L CB -0.912 41.008 42.059 -0.231 0.000 0.896 265 L HN 0.062 nan 8.230 nan 0.000 0.432 266 F N -0.031 119.871 119.950 -0.080 0.000 2.234 266 F HA -0.044 4.483 4.527 0.001 0.000 0.299 266 F C 2.754 178.519 175.800 -0.057 0.000 1.087 266 F CA 1.206 59.073 58.000 -0.221 0.000 1.340 266 F CB -1.082 37.856 39.000 -0.103 0.000 1.031 266 F HN 0.163 nan 8.300 nan 0.000 0.500 267 R N 0.590 121.203 120.500 0.189 0.000 2.081 267 R HA -0.130 4.210 4.340 0.001 0.000 0.235 267 R C 2.316 178.712 176.300 0.160 0.000 1.131 267 R CA 1.294 57.485 56.100 0.152 0.000 0.960 267 R CB -0.389 29.975 30.300 0.107 0.000 0.856 267 R HN 0.210 nan 8.270 nan 0.000 0.436 268 A N 1.151 124.064 122.820 0.156 0.000 1.877 268 A HA -0.146 4.175 4.320 0.001 0.000 0.216 268 A C 2.153 179.876 177.584 0.232 0.000 1.186 268 A CA 1.424 53.561 52.037 0.167 0.000 0.620 268 A CB -0.478 18.602 19.000 0.133 0.000 0.822 268 A HN 0.355 nan 8.150 nan 0.000 0.443 269 I N -0.506 120.209 120.570 0.241 0.000 2.252 269 I HA -0.209 3.962 4.170 0.001 0.000 0.245 269 I C 2.499 178.849 176.117 0.389 0.000 1.102 269 I CA 1.142 62.671 61.300 0.382 0.000 1.385 269 I CB -0.426 37.702 38.000 0.214 0.000 1.064 269 I HN 0.313 nan 8.210 nan 0.000 0.414 270 E N 1.158 121.524 120.200 0.276 0.000 2.049 270 E HA -0.269 4.081 4.350 0.001 0.000 0.198 270 E C 1.999 178.762 176.600 0.272 0.000 1.007 270 E CA 1.682 58.242 56.400 0.266 0.000 0.809 270 E CB -0.366 29.456 29.700 0.204 0.000 0.749 270 E HN 0.611 nan 8.360 nan 0.000 0.450 271 E N 0.359 120.698 120.200 0.232 0.000 2.208 271 E HA -0.037 4.313 4.350 0.001 0.000 0.193 271 E C 2.153 178.901 176.600 0.247 0.000 0.988 271 E CA 0.548 57.082 56.400 0.224 0.000 0.828 271 E CB 0.019 29.819 29.700 0.166 0.000 0.763 271 E HN 0.026 nan 8.360 nan 0.000 0.478 272 S N 0.274 116.136 115.700 0.269 0.000 2.387 272 S HA -0.101 4.370 4.470 0.001 0.000 0.226 272 S C 1.598 176.217 174.600 0.033 0.000 1.026 272 S CA 0.766 59.106 58.200 0.233 0.000 0.972 272 S CB -0.177 63.297 63.200 0.456 0.000 0.814 272 S HN 0.313 nan 8.310 nan 0.000 0.477 273 Y N -0.213 120.106 120.300 0.031 0.000 2.263 273 Y HA -0.094 4.456 4.550 0.001 0.000 0.292 273 Y C 2.246 178.148 175.900 0.003 0.000 1.130 273 Y CA 1.297 59.355 58.100 -0.069 0.000 1.179 273 Y CB -0.388 38.038 38.460 -0.056 0.000 0.998 273 Y HN 0.309 nan 8.280 nan 0.000 0.532 274 Y N 0.987 121.349 120.300 0.103 0.000 2.274 274 Y HA -0.211 4.339 4.550 0.001 0.000 0.290 274 Y C 1.860 177.762 175.900 0.003 0.000 1.145 274 Y CA 1.558 59.689 58.100 0.051 0.000 1.203 274 Y CB -0.206 38.288 38.460 0.057 0.000 0.984 274 Y HN -0.039 nan 8.280 nan 0.000 0.533 275 K N -0.310 120.077 120.400 -0.021 0.000 2.365 275 K HA 0.022 4.342 4.320 0.001 0.000 0.197 275 K C 1.848 178.340 176.600 -0.179 0.000 1.042 275 K CA 0.560 56.786 56.287 -0.102 0.000 0.987 275 K CB -0.042 32.478 32.500 0.034 0.000 0.779 275 K HN 0.331 nan 8.250 nan 0.000 0.484 276 L N 0.824 121.911 121.223 -0.227 0.000 2.265 276 L HA -0.200 4.141 4.340 0.001 0.000 0.215 276 L C 0.938 177.611 176.870 -0.328 0.000 1.117 276 L CA 0.997 55.636 54.840 -0.335 0.000 0.782 276 L CB -0.565 41.206 42.059 -0.480 0.000 0.914 276 L HN 0.369 nan 8.230 nan 0.000 0.441 277 D N -0.873 119.357 120.400 -0.284 0.000 4.370 277 D HA -0.310 4.330 4.640 0.001 0.000 0.135 277 D C 0.906 177.088 176.300 -0.197 0.000 0.780 277 D CA 1.950 55.798 54.000 -0.252 0.000 1.097 277 D CB -0.657 40.004 40.800 -0.232 0.000 0.577 277 D HN -0.100 nan 8.370 nan 0.000 0.570 278 K N 0.147 120.436 120.400 -0.186 0.000 2.374 278 K HA 0.278 4.598 4.320 0.001 0.000 0.202 278 K C 0.190 176.688 176.600 -0.170 0.000 1.040 278 K CA -0.042 56.162 56.287 -0.139 0.000 1.085 278 K CB 0.312 32.751 32.500 -0.102 0.000 0.873 278 K HN 0.332 nan 8.250 nan 0.000 0.539 279 R N 1.370 121.701 120.500 -0.283 0.000 2.489 279 R HA 0.183 4.523 4.340 0.001 0.000 0.287 279 R C -0.034 176.087 176.300 -0.299 0.000 1.053 279 R CA 0.117 55.975 56.100 -0.402 0.000 1.036 279 R CB 0.479 30.260 30.300 -0.865 0.000 0.966 279 R HN -0.118 nan 8.270 nan 0.000 0.432 280 I N 5.888 126.385 120.570 -0.121 0.000 2.355 280 I HA 0.307 4.478 4.170 0.001 0.000 0.288 280 I C -2.104 174.127 176.117 0.190 0.000 0.999 280 I CA -3.026 58.281 61.300 0.011 0.000 1.163 280 I CB 1.398 39.425 38.000 0.045 0.000 1.316 280 I HN 0.401 nan 8.210 nan 0.000 0.454 281 P HA 0.396 nan 4.420 nan 0.000 0.290 281 P C -0.277 177.168 177.300 0.241 0.000 1.275 281 P CA -0.572 62.755 63.100 0.378 0.000 0.841 281 P CB 2.035 34.013 31.700 0.463 0.000 1.042 282 K N 0.533 121.054 120.400 0.201 0.000 2.354 282 K HA 0.347 4.667 4.320 0.001 0.000 0.194 282 K C 0.714 177.452 176.600 0.231 0.000 1.045 282 K CA 0.111 56.500 56.287 0.170 0.000 1.026 282 K CB 0.718 33.294 32.500 0.125 0.000 0.866 282 K HN 0.498 nan 8.250 nan 0.000 0.530 283 A N 1.649 124.599 122.820 0.217 0.000 2.350 283 A HA 0.685 5.005 4.320 0.001 0.000 0.324 283 A C -1.204 176.524 177.584 0.240 0.000 1.118 283 A CA -0.668 51.499 52.037 0.216 0.000 0.783 283 A CB 1.119 20.217 19.000 0.164 0.000 1.236 283 A HN 0.218 nan 8.150 nan 0.000 0.457 284 I N 1.234 121.888 120.570 0.140 0.000 2.619 284 I HA 0.605 4.776 4.170 0.001 0.000 0.292 284 I C -1.653 174.354 176.117 -0.183 0.000 1.100 284 I CA -0.544 60.729 61.300 -0.045 0.000 1.043 284 I CB 1.852 39.862 38.000 0.016 0.000 1.239 284 I HN 0.863 nan 8.210 nan 0.000 0.420 285 H N 4.825 123.762 119.070 -0.222 0.000 2.679 285 H HA 0.513 5.069 4.556 0.001 0.000 0.360 285 H C -1.000 174.236 175.328 -0.154 0.000 1.105 285 H CA -0.394 55.572 56.048 -0.137 0.000 1.196 285 H CB 2.410 32.106 29.762 -0.109 0.000 1.636 285 H HN 0.231 nan 8.280 nan 0.000 0.531 286 V N 4.163 124.074 119.914 -0.005 0.000 2.439 286 V HA 0.309 4.429 4.120 0.001 0.000 0.282 286 V C -0.418 175.681 176.094 0.008 0.000 1.039 286 V CA -0.551 61.739 62.300 -0.017 0.000 0.913 286 V CB 1.445 33.258 31.823 -0.015 0.000 0.983 286 V HN 0.506 nan 8.190 nan 0.000 0.460 287 V N 4.593 124.505 119.914 -0.003 0.000 2.448 287 V HA 0.814 4.934 4.120 0.001 0.000 0.295 287 V C 0.214 176.301 176.094 -0.011 0.000 1.025 287 V CA -0.538 61.761 62.300 -0.002 0.000 0.859 287 V CB 1.622 33.441 31.823 -0.007 0.000 0.988 287 V HN 0.954 nan 8.190 nan 0.000 0.431 288 A N 4.429 127.241 122.820 -0.012 0.000 2.342 288 A HA 0.871 5.192 4.320 0.001 0.000 0.323 288 A C -0.885 176.686 177.584 -0.021 0.000 1.125 288 A CA -0.577 51.447 52.037 -0.020 0.000 0.785 288 A CB 1.718 20.706 19.000 -0.020 0.000 1.221 288 A HN 0.659 nan 8.150 nan 0.000 0.463 289 V N 2.954 122.852 119.914 -0.028 0.000 2.357 289 V HA 0.458 4.578 4.120 0.001 0.000 0.284 289 V C 0.733 176.810 176.094 -0.028 0.000 1.018 289 V CA -0.164 62.121 62.300 -0.025 0.000 0.841 289 V CB 1.291 33.099 31.823 -0.026 0.000 0.991 289 V HN 1.094 nan 8.190 nan 0.000 0.437 290 T N 0.724 115.265 114.554 -0.022 0.000 2.849 290 T HA 0.224 4.574 4.350 0.001 0.000 0.284 290 T C 1.262 175.951 174.700 -0.018 0.000 1.004 290 T CA 0.010 62.098 62.100 -0.020 0.000 1.021 290 T CB 0.936 69.795 68.868 -0.015 0.000 1.013 290 T HN 0.845 nan 8.240 nan 0.000 0.527 291 E N 0.751 120.941 120.200 -0.016 0.000 2.233 291 E HA -0.246 4.104 4.350 0.001 0.000 0.199 291 E C 0.837 177.434 176.600 -0.005 0.000 1.004 291 E CA 1.577 57.971 56.400 -0.010 0.000 0.819 291 E CB -0.409 29.287 29.700 -0.008 0.000 0.738 291 E HN 0.837 nan 8.360 nan 0.000 0.478 292 D N 0.899 121.296 120.400 -0.006 0.000 2.395 292 D HA 0.010 4.650 4.640 0.001 0.000 0.226 292 D C 0.372 176.669 176.300 -0.005 0.000 1.146 292 D CA -0.491 53.506 54.000 -0.004 0.000 0.830 292 D CB 0.105 40.902 40.800 -0.005 0.000 0.958 292 D HN 0.108 nan 8.370 nan 0.000 0.501 293 L N 0.676 121.895 121.223 -0.007 0.000 3.717 293 L HA -0.199 4.142 4.340 0.001 0.000 0.414 293 L C -0.302 176.562 176.870 -0.010 0.000 1.228 293 L CA 0.592 55.427 54.840 -0.008 0.000 0.918 293 L CB -1.504 40.552 42.059 -0.005 0.000 1.865 293 L HN 0.270 nan 8.230 nan 0.000 0.922 294 D N -0.188 120.206 120.400 -0.011 0.000 2.277 294 D HA 0.586 5.226 4.640 0.001 0.000 0.250 294 D C 0.171 176.463 176.300 -0.013 0.000 1.032 294 D CA -0.438 53.555 54.000 -0.011 0.000 0.947 294 D CB 1.243 42.036 40.800 -0.011 0.000 1.159 294 D HN 0.159 nan 8.370 nan 0.000 0.460 295 I N 2.428 122.991 120.570 -0.013 0.000 2.410 295 I HA 0.221 4.391 4.170 0.001 0.000 0.286 295 I C -0.121 175.989 176.117 -0.012 0.000 1.009 295 I CA -0.813 60.479 61.300 -0.014 0.000 1.111 295 I CB 1.987 39.977 38.000 -0.016 0.000 1.262 295 I HN -0.040 nan 8.210 nan 0.000 0.443 296 V N 6.034 125.942 119.914 -0.010 0.000 2.815 296 V HA 0.845 4.965 4.120 0.001 0.000 0.314 296 V C -0.392 175.702 176.094 0.001 0.000 1.064 296 V CA -0.021 62.276 62.300 -0.005 0.000 0.952 296 V CB 2.285 34.104 31.823 -0.006 0.000 1.020 296 V HN 0.878 nan 8.190 nan 0.000 0.439 297 S N 6.172 121.879 115.700 0.011 0.000 2.550 297 S HA 0.791 5.262 4.470 0.001 0.000 0.270 297 S C -1.491 173.134 174.600 0.042 0.000 1.145 297 S CA -1.062 57.157 58.200 0.031 0.000 0.852 297 S CB 2.277 65.506 63.200 0.049 0.000 1.119 297 S HN 0.778 nan 8.310 nan 0.000 0.465 298 R N 0.721 121.241 120.500 0.034 0.000 2.574 298 R HA 0.793 5.134 4.340 0.001 0.000 0.288 298 R C -0.005 176.245 176.300 -0.083 0.000 1.004 298 R CA -0.328 55.767 56.100 -0.007 0.000 0.895 298 R CB 1.635 31.922 30.300 -0.021 0.000 1.191 298 R HN 1.070 nan 8.270 nan 0.000 0.444 299 G N 0.703 109.371 108.800 -0.221 0.000 2.949 299 G HA2 0.751 4.712 3.960 0.001 0.000 0.285 299 G HA3 0.751 4.712 3.960 0.001 0.000 0.285 299 G C -1.393 173.247 174.900 -0.433 0.000 1.395 299 G CA -0.606 44.121 45.100 -0.621 0.000 0.901 299 G HN 0.385 nan 8.290 nan 0.000 0.519 300 R N -0.637 119.600 120.500 -0.439 0.000 2.579 300 R HA 0.495 4.835 4.340 0.001 0.000 0.260 300 R C -1.594 174.581 176.300 -0.208 0.000 1.103 300 R CA -0.447 55.473 56.100 -0.299 0.000 0.942 300 R CB 1.654 31.760 30.300 -0.324 0.000 1.251 300 R HN 0.563 nan 8.270 nan 0.000 0.450 301 T N 4.302 118.736 114.554 -0.199 0.000 2.829 301 T HA 0.501 4.851 4.350 0.001 0.000 0.282 301 T C -0.759 173.835 174.700 -0.177 0.000 0.990 301 T CA -0.102 61.963 62.100 -0.058 0.000 1.028 301 T CB 0.411 69.264 68.868 -0.025 0.000 0.951 301 T HN 0.248 nan 8.240 nan 0.000 0.460 302 F N 3.356 123.243 119.950 -0.104 0.000 2.497 302 F HA 0.431 4.958 4.527 0.001 0.000 0.331 302 F C -1.329 174.355 175.800 -0.194 0.000 1.060 302 F CA -2.374 55.499 58.000 -0.212 0.000 0.989 302 F CB 1.259 40.005 39.000 -0.424 0.000 1.245 302 F HN 0.343 nan 8.300 nan 0.000 0.486 303 P HA 0.079 nan 4.420 nan 0.000 0.256 303 P C -1.157 176.227 177.300 0.141 0.000 1.384 303 P CA 0.605 63.748 63.100 0.071 0.000 0.879 303 P CB -0.345 31.424 31.700 0.115 0.000 1.403 304 H N -4.288 114.890 119.070 0.180 0.000 2.932 304 H HA 0.612 5.169 4.556 0.001 0.000 0.307 304 H C -0.059 175.337 175.328 0.114 0.000 1.391 304 H CA -0.986 55.135 56.048 0.122 0.000 1.130 304 H CB 0.000 29.819 29.762 0.094 0.000 1.836 304 H HN -0.090 nan 8.280 nan 0.000 0.522 305 G N -0.185 108.775 108.800 0.266 0.000 2.636 305 G HA2 0.423 4.384 3.960 0.001 0.000 0.246 305 G HA3 0.423 4.384 3.960 0.001 0.000 0.246 305 G C -0.454 174.542 174.900 0.159 0.000 1.216 305 G CA -0.713 44.493 45.100 0.177 0.000 0.854 305 G HN 0.619 nan 8.290 nan 0.000 0.572 306 I N 1.469 122.089 120.570 0.084 0.000 2.328 306 I HA 0.180 4.351 4.170 0.001 0.000 0.287 306 I C 0.819 177.002 176.117 0.110 0.000 1.012 306 I CA -0.514 60.797 61.300 0.018 0.000 1.195 306 I CB 1.405 39.438 38.000 0.056 0.000 1.350 306 I HN 0.548 nan 8.210 nan 0.000 0.464 307 S N 5.417 121.138 115.700 0.035 0.000 2.600 307 S HA 0.157 4.628 4.470 0.001 0.000 0.265 307 S C 1.045 175.581 174.600 -0.106 0.000 1.325 307 S CA -0.557 57.637 58.200 -0.010 0.000 1.002 307 S CB 1.584 64.755 63.200 -0.047 0.000 0.921 307 S HN 0.714 nan 8.310 nan 0.000 0.554 308 K N 0.217 120.413 120.400 -0.339 0.000 2.148 308 K HA -0.103 4.217 4.320 0.001 0.000 0.204 308 K C 1.580 178.062 176.600 -0.198 0.000 1.050 308 K CA 1.098 57.024 56.287 -0.601 0.000 0.942 308 K CB -0.137 31.906 32.500 -0.763 0.000 0.724 308 K HN 0.636 nan 8.250 nan 0.000 0.446 309 E N -0.016 120.074 120.200 -0.182 0.000 2.150 309 E HA -0.100 4.250 4.350 0.001 0.000 0.193 309 E C 1.889 178.476 176.600 -0.023 0.000 0.985 309 E CA 1.131 57.443 56.400 -0.146 0.000 0.814 309 E CB -0.138 29.470 29.700 -0.152 0.000 0.752 309 E HN 0.302 nan 8.360 nan 0.000 0.466 310 T N 1.135 115.677 114.554 -0.020 0.000 2.777 310 T HA -0.072 4.279 4.350 0.001 0.000 0.266 310 T C 1.954 176.704 174.700 0.084 0.000 1.040 310 T CA 1.331 63.432 62.100 0.003 0.000 1.141 310 T CB -0.162 68.649 68.868 -0.095 0.000 0.868 310 T HN 0.247 nan 8.240 nan 0.000 0.444 311 A N 0.392 123.301 122.820 0.148 0.000 1.883 311 A HA -0.120 4.201 4.320 0.001 0.000 0.217 311 A C 2.045 179.802 177.584 0.290 0.000 1.186 311 A CA 1.498 53.727 52.037 0.320 0.000 0.624 311 A CB -1.149 18.176 19.000 0.543 0.000 0.822 311 A HN 0.572 nan 8.150 nan 0.000 0.444 312 Y N -0.170 120.170 120.300 0.067 0.000 2.097 312 Y HA -0.226 4.325 4.550 0.001 0.000 0.282 312 Y C 3.267 179.234 175.900 0.112 0.000 1.152 312 Y CA 2.000 60.113 58.100 0.022 0.000 1.136 312 Y CB -0.254 38.056 38.460 -0.251 0.000 0.975 312 Y HN 0.387 nan 8.280 nan 0.000 0.498 313 S N -0.452 115.390 115.700 0.236 0.000 2.356 313 S HA -0.234 4.236 4.470 0.001 0.000 0.223 313 S C 1.989 176.705 174.600 0.195 0.000 1.032 313 S CA 1.655 59.967 58.200 0.187 0.000 1.005 313 S CB -0.310 62.966 63.200 0.127 0.000 0.867 313 S HN 0.478 nan 8.310 nan 0.000 0.449 314 E N 1.272 121.595 120.200 0.206 0.000 2.106 314 E HA -0.073 4.277 4.350 0.001 0.000 0.192 314 E C 2.168 178.872 176.600 0.173 0.000 0.984 314 E CA 1.555 58.086 56.400 0.218 0.000 0.806 314 E CB -0.430 29.458 29.700 0.313 0.000 0.750 314 E HN 0.648 nan 8.360 nan 0.000 0.458 315 S N -0.782 115.028 115.700 0.184 0.000 2.382 315 S HA -0.147 4.324 4.470 0.001 0.000 0.228 315 S C 2.110 176.784 174.600 0.123 0.000 1.027 315 S CA 1.270 59.553 58.200 0.139 0.000 0.991 315 S CB -0.687 62.609 63.200 0.160 0.000 0.823 315 S HN 0.129 nan 8.310 nan 0.000 0.469 316 V N 2.283 122.306 119.914 0.180 0.000 2.427 316 V HA -0.118 4.002 4.120 0.001 0.000 0.248 316 V C 2.680 178.829 176.094 0.091 0.000 1.051 316 V CA 1.885 64.268 62.300 0.139 0.000 1.048 316 V CB -0.666 31.283 31.823 0.211 0.000 0.666 316 V HN 0.511 nan 8.190 nan 0.000 0.456 317 K N -0.125 120.334 120.400 0.099 0.000 2.057 317 K HA -0.081 4.239 4.320 0.001 0.000 0.206 317 K C 2.069 178.694 176.600 0.042 0.000 1.050 317 K CA 1.256 57.585 56.287 0.069 0.000 0.935 317 K CB -0.260 32.287 32.500 0.078 0.000 0.715 317 K HN 0.369 nan 8.250 nan 0.000 0.439 318 L N 0.640 121.886 121.223 0.039 0.000 2.109 318 L HA -0.144 4.196 4.340 0.001 0.000 0.207 318 L C 2.347 179.221 176.870 0.006 0.000 1.086 318 L CA 0.350 55.197 54.840 0.011 0.000 0.760 318 L CB -0.358 41.700 42.059 -0.002 0.000 0.910 318 L HN 0.136 nan 8.230 nan 0.000 0.437 319 L N -0.311 120.919 121.223 0.011 0.000 2.141 319 L HA -0.194 4.146 4.340 0.001 0.000 0.209 319 L C 2.453 179.324 176.870 0.001 0.000 1.094 319 L CA 1.688 56.527 54.840 -0.002 0.000 0.763 319 L CB -0.471 41.580 42.059 -0.014 0.000 0.908 319 L HN 0.252 nan 8.230 nan 0.000 0.437 320 Q N -0.636 119.171 119.800 0.012 0.000 2.123 320 Q HA -0.225 4.115 4.340 0.001 0.000 0.199 320 Q C 2.219 178.223 176.000 0.007 0.000 0.966 320 Q CA 1.601 57.412 55.803 0.013 0.000 0.845 320 Q CB -0.152 28.600 28.738 0.023 0.000 0.907 320 Q HN 0.491 nan 8.270 nan 0.000 0.439 321 K N 0.987 121.390 120.400 0.005 0.000 2.026 321 K HA -0.138 4.182 4.320 0.001 0.000 0.208 321 K C 1.946 178.545 176.600 -0.003 0.000 1.048 321 K CA 1.060 57.347 56.287 -0.000 0.000 0.929 321 K CB -0.023 32.473 32.500 -0.006 0.000 0.713 321 K HN 0.120 nan 8.250 nan 0.000 0.439 322 I N 1.012 121.579 120.570 -0.003 0.000 2.099 322 I HA -0.332 3.838 4.170 0.001 0.000 0.239 322 I C 2.201 178.315 176.117 -0.005 0.000 1.066 322 I CA 1.300 62.597 61.300 -0.005 0.000 1.324 322 I CB -0.321 37.675 38.000 -0.007 0.000 1.037 322 I HN 0.188 nan 8.210 nan 0.000 0.401 323 L N 0.377 121.597 121.223 -0.005 0.000 2.079 323 L HA -0.254 4.086 4.340 0.001 0.000 0.210 323 L C 2.674 179.543 176.870 -0.002 0.000 1.081 323 L CA 1.592 56.430 54.840 -0.004 0.000 0.752 323 L CB -0.653 41.404 42.059 -0.003 0.000 0.896 323 L HN 0.383 nan 8.230 nan 0.000 0.433 324 E N 0.564 120.764 120.200 -0.000 0.000 2.047 324 E HA -0.218 4.132 4.350 0.001 0.000 0.191 324 E C 1.793 178.393 176.600 -0.001 0.000 0.987 324 E CA 1.294 57.694 56.400 0.001 0.000 0.799 324 E CB 0.085 29.786 29.700 0.002 0.000 0.752 324 E HN 0.570 nan 8.360 nan 0.000 0.449 325 E N 0.107 120.305 120.200 -0.003 0.000 2.371 325 E HA -0.008 4.342 4.350 0.001 0.000 0.194 325 E C -0.183 176.414 176.600 -0.004 0.000 1.012 325 E CA 0.234 56.632 56.400 -0.004 0.000 0.860 325 E CB 0.251 29.948 29.700 -0.005 0.000 0.811 325 E HN 0.136 nan 8.360 nan 0.000 0.502 326 D N -0.048 120.349 120.400 -0.005 0.000 2.375 326 D HA 0.085 4.726 4.640 0.001 0.000 0.247 326 D C 0.290 176.587 176.300 -0.005 0.000 1.061 326 D CA -0.248 53.749 54.000 -0.005 0.000 0.834 326 D CB 1.388 42.184 40.800 -0.007 0.000 1.247 326 D HN -0.120 nan 8.370 nan 0.000 0.489 327 E N 1.788 121.985 120.200 -0.005 0.000 2.299 327 E HA 0.045 4.396 4.350 0.001 0.000 0.193 327 E C 0.294 176.890 176.600 -0.005 0.000 0.998 327 E CA 0.297 56.694 56.400 -0.004 0.000 0.851 327 E CB 0.389 30.087 29.700 -0.004 0.000 0.795 327 E HN 0.283 nan 8.360 nan 0.000 0.492 328 R N 1.845 122.341 120.500 -0.007 0.000 2.738 328 R HA 0.138 4.478 4.340 0.001 0.000 0.268 328 R C 0.139 176.433 176.300 -0.010 0.000 1.062 328 R CA 0.115 56.210 56.100 -0.008 0.000 1.158 328 R CB 0.487 30.781 30.300 -0.009 0.000 1.046 328 R HN -0.088 nan 8.270 nan 0.000 0.493 329 K N 1.215 121.609 120.400 -0.010 0.000 2.202 329 K HA 0.190 4.511 4.320 0.001 0.000 0.264 329 K C -0.103 176.485 176.600 -0.020 0.000 1.010 329 K CA -0.271 56.008 56.287 -0.013 0.000 0.940 329 K CB 0.552 33.045 32.500 -0.011 0.000 0.983 329 K HN 0.238 nan 8.250 nan 0.000 0.475 330 I N 2.780 123.333 120.570 -0.028 0.000 2.353 330 I HA 0.173 4.343 4.170 0.001 0.000 0.293 330 I C 1.251 177.333 176.117 -0.058 0.000 0.992 330 I CA 0.113 61.389 61.300 -0.040 0.000 1.268 330 I CB 1.399 39.372 38.000 -0.045 0.000 1.387 330 I HN 0.738 nan 8.210 nan 0.000 0.478 331 R N 5.287 125.751 120.500 -0.061 0.000 2.121 331 R HA 0.260 4.600 4.340 0.001 0.000 0.206 331 R C 0.188 176.420 176.300 -0.114 0.000 1.094 331 R CA 0.306 56.361 56.100 -0.075 0.000 1.055 331 R CB 0.668 30.940 30.300 -0.046 0.000 0.964 331 R HN 0.518 nan 8.270 nan 0.000 0.473 332 R N 0.521 120.967 120.500 -0.089 0.000 2.599 332 R HA 0.397 4.737 4.340 0.001 0.000 0.295 332 R C -1.422 174.833 176.300 -0.075 0.000 0.963 332 R CA -0.858 55.185 56.100 -0.094 0.000 0.883 332 R CB 2.190 32.455 30.300 -0.058 0.000 1.171 332 R HN 0.069 nan 8.270 nan 0.000 0.450 333 I N 0.458 120.982 120.570 -0.076 0.000 2.647 333 I HA 0.696 4.866 4.170 0.001 0.000 0.295 333 I C -0.582 175.532 176.117 -0.006 0.000 1.078 333 I CA -0.122 61.153 61.300 -0.041 0.000 1.048 333 I CB 2.308 40.279 38.000 -0.047 0.000 1.239 333 I HN 0.769 nan 8.210 nan 0.000 0.421 334 G N 5.078 113.879 108.800 0.001 0.000 2.619 334 G HA2 0.669 4.630 3.960 0.001 0.000 0.305 334 G HA3 0.669 4.630 3.960 0.001 0.000 0.305 334 G C -1.752 173.151 174.900 0.005 0.000 1.330 334 G CA -0.028 45.086 45.100 0.022 0.000 0.789 334 G HN 1.183 nan 8.290 nan 0.000 0.487 335 V N -2.670 117.249 119.914 0.007 0.000 3.078 335 V HA 0.949 5.070 4.120 0.001 0.000 0.311 335 V C -0.761 175.266 176.094 -0.111 0.000 1.138 335 V CA -1.224 61.026 62.300 -0.085 0.000 1.007 335 V CB 2.058 33.807 31.823 -0.123 0.000 1.045 335 V HN 1.065 nan 8.190 nan 0.000 0.432 336 R N 1.731 122.084 120.500 -0.245 0.000 2.538 336 R HA 0.671 5.011 4.340 0.001 0.000 0.292 336 R C -2.259 173.855 176.300 -0.310 0.000 1.008 336 R CA -0.501 55.504 56.100 -0.159 0.000 0.896 336 R CB 1.807 32.057 30.300 -0.083 0.000 1.187 336 R HN 0.740 nan 8.270 nan 0.000 0.440 337 F N 2.279 122.284 119.950 0.091 0.000 2.443 337 F HA 0.519 5.047 4.527 0.001 0.000 0.335 337 F C 0.456 176.243 175.800 -0.022 0.000 1.104 337 F CA -0.054 58.003 58.000 0.096 0.000 1.013 337 F CB 2.221 41.283 39.000 0.105 0.000 1.136 337 F HN 0.654 nan 8.300 nan 0.000 0.470 338 S N 0.520 116.236 115.700 0.028 0.000 2.790 338 S HA 0.581 5.052 4.470 0.001 0.000 0.292 338 S C -0.948 173.439 174.600 -0.355 0.000 1.197 338 S CA -1.315 56.639 58.200 -0.411 0.000 0.851 338 S CB 1.558 64.597 63.200 -0.267 0.000 1.217 338 S HN 0.600 nan 8.310 nan 0.000 0.526 339 K N 0.317 120.457 120.400 -0.432 0.000 3.244 339 K HA -0.127 4.194 4.320 0.001 0.000 0.270 339 K C -1.228 175.342 176.600 -0.049 0.000 1.016 339 K CA 0.276 56.455 56.287 -0.180 0.000 0.754 339 K CB -1.962 30.516 32.500 -0.038 0.000 1.326 339 K HN 0.431 nan 8.250 nan 0.000 0.465 340 F N 1.072 121.053 119.950 0.052 0.000 2.578 340 F HA 0.077 4.604 4.527 0.001 0.000 0.376 340 F C 1.688 177.508 175.800 0.034 0.000 1.085 340 F CA -0.738 57.284 58.000 0.037 0.000 1.260 340 F CB 0.081 39.092 39.000 0.019 0.000 1.095 340 F HN 0.079 nan 8.300 nan 0.000 0.573 341 I N 2.861 123.572 120.570 0.235 0.000 2.821 341 I HA 0.265 4.435 4.170 0.001 0.000 0.294 341 I C 0.454 176.642 176.117 0.117 0.000 1.210 341 I CA 1.051 62.436 61.300 0.141 0.000 1.430 341 I CB -0.290 37.777 38.000 0.111 0.000 1.356 341 I HN 0.851 nan 8.210 nan 0.000 0.563 342 E N 0.000 120.256 120.200 0.093 0.000 2.725 342 E HA 0.000 4.350 4.350 0.001 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440