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 3ks7_1_A DATA FIRST_RESID 25 DATA SEQUENCE NLPAKGDLHI PVFENVNVRF SPDTYPDNYN EADGTGVYHL VNGRIILKKI DATA SEQUENCE TLPEYKRNVS VSLKVTLASN GDRWDKSGSC FVLPKSSAIN LLTIARDGXK DATA SEQUENCE FPSVDSLKLE KXVGIVPGKD YLPTVELXRF XTPFGIGHYS NNNDSLSSKR DATA SEQUENCE RPVYIPKWES NVTWQQDITD LYPLLEGEAY VGIYIDTWTS EGYLVNADID DATA SEQUENCE VKESRLACDV LPKRHVEPLX NTVYYXGQSY PDIFARRDVS TDFTVPKGAK DATA SEQUENCE NIRLKYIVTG HGGHSGGDEF VQKRNIISVD GKEVLNFIPW RDDcASFRRF DATA SEQUENCE NPATGVWLIK RLASYIGEKG YTEKEVEEPL ASSDLSRSNW cPGSDVVPEE DATA SEQUENCE AVIGTLAPGK HTFTVSIPEA QAVDGNKLNH WLVSAYLVWE E 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.516 175.510 0.009 0.000 1.280 25 N CA 0.000 53.055 53.050 0.008 0.000 0.885 25 N CB 0.000 38.491 38.487 0.006 0.000 1.341 26 L N 3.346 124.576 121.223 0.012 0.000 2.367 26 L HA 0.458 4.798 4.340 -0.000 0.000 0.275 26 L C -1.447 175.433 176.870 0.017 0.000 1.129 26 L CA -1.281 53.569 54.840 0.016 0.000 0.839 26 L CB 0.483 42.555 42.059 0.021 0.000 1.133 26 L HN 0.302 nan 8.230 nan 0.000 0.453 27 P HA 0.108 nan 4.420 nan 0.000 0.272 27 P C -0.984 176.327 177.300 0.018 0.000 1.223 27 P CA -0.497 62.608 63.100 0.008 0.000 0.784 27 P CB 0.979 32.676 31.700 -0.005 0.000 0.923 28 A N 3.029 125.859 122.820 0.017 0.000 2.279 28 A HA 0.233 4.553 4.320 -0.000 0.000 0.306 28 A C 1.169 178.760 177.584 0.012 0.000 1.300 28 A CA -0.507 51.550 52.037 0.034 0.000 0.925 28 A CB 0.063 19.083 19.000 0.032 0.000 1.152 28 A HN 0.389 nan 8.150 nan 0.000 0.544 29 K N 2.189 122.594 120.400 0.008 0.000 2.361 29 K HA 0.219 4.539 4.320 -0.000 0.000 0.196 29 K C 1.067 177.670 176.600 0.005 0.000 1.039 29 K CA 0.892 57.123 56.287 -0.094 0.000 1.001 29 K CB -0.089 32.150 32.500 -0.435 0.000 0.795 29 K HN 1.396 nan 8.250 nan 0.000 0.495 30 G N 2.076 110.947 108.800 0.118 0.000 2.710 30 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.668 30 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.668 30 G C -1.406 173.607 174.900 0.188 0.000 1.320 30 G CA -0.755 44.416 45.100 0.118 0.000 0.860 30 G HN 0.114 nan 8.290 nan 0.000 0.538 31 D N -0.430 120.042 120.400 0.120 0.000 2.302 31 D HA 0.554 5.193 4.640 -0.000 0.000 0.248 31 D C 0.105 176.483 176.300 0.130 0.000 1.094 31 D CA 0.025 54.093 54.000 0.113 0.000 0.897 31 D CB 1.776 42.615 40.800 0.064 0.000 1.200 31 D HN 0.452 nan 8.370 nan 0.000 0.429 32 L N 2.376 123.687 121.223 0.146 0.000 2.341 32 L HA 0.321 4.661 4.340 -0.000 0.000 0.278 32 L C -1.178 175.772 176.870 0.133 0.000 1.005 32 L CA -0.680 54.243 54.840 0.139 0.000 0.818 32 L CB 1.560 43.724 42.059 0.176 0.000 1.259 32 L HN 0.386 nan 8.230 nan 0.000 0.418 33 H N 4.997 124.077 119.070 0.018 0.000 2.638 33 H HA 0.602 5.158 4.556 -0.000 0.000 0.317 33 H C -1.243 174.075 175.328 -0.018 0.000 1.006 33 H CA -0.506 55.541 56.048 -0.002 0.000 1.222 33 H CB 0.746 30.506 29.762 -0.003 0.000 1.419 33 H HN 0.538 nan 8.280 nan 0.000 0.489 34 I N 8.020 128.334 120.570 -0.426 0.000 2.359 34 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 34 I C -2.394 173.414 176.117 -0.515 0.000 1.018 34 I CA -2.156 58.918 61.300 -0.377 0.000 1.173 34 I CB 1.782 39.644 38.000 -0.230 0.000 1.326 34 I HN 0.519 nan 8.210 nan 0.000 0.462 35 P HA 0.141 nan 4.420 nan 0.000 0.266 35 P C 0.868 178.016 177.300 -0.253 0.000 1.586 35 P CA -0.150 62.762 63.100 -0.312 0.000 1.088 35 P CB 1.135 32.753 31.700 -0.137 0.000 1.584 36 V N 2.626 122.333 119.914 -0.345 0.000 2.307 36 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 36 V C 0.688 176.380 176.094 -0.669 0.000 1.045 36 V CA 1.755 63.705 62.300 -0.584 0.000 1.024 36 V CB -0.913 30.441 31.823 -0.783 0.000 0.651 36 V HN 0.258 nan 8.190 nan 0.000 0.449 37 F N -0.361 119.551 119.950 -0.063 0.000 2.557 37 F HA 0.558 5.085 4.527 -0.000 0.000 0.316 37 F C -0.191 175.596 175.800 -0.021 0.000 1.141 37 F CA -1.500 56.475 58.000 -0.042 0.000 0.922 37 F CB 1.385 40.362 39.000 -0.040 0.000 1.194 37 F HN -0.009 nan 8.300 nan 0.000 0.443 38 E N 3.038 123.348 120.200 0.182 0.000 2.155 38 E HA 0.302 4.652 4.350 -0.000 0.000 0.264 38 E C -0.609 176.054 176.600 0.105 0.000 0.886 38 E CA -0.753 55.715 56.400 0.114 0.000 0.752 38 E CB 1.016 30.762 29.700 0.077 0.000 1.133 38 E HN 0.527 nan 8.360 nan 0.000 0.414 39 N N 0.829 119.582 118.700 0.088 0.000 2.727 39 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 39 N C -0.747 174.811 175.510 0.080 0.000 1.048 39 N CA 0.546 53.640 53.050 0.073 0.000 0.714 39 N CB -1.145 37.379 38.487 0.061 0.000 0.959 39 N HN 0.194 nan 8.380 nan 0.000 0.544 40 V N 0.871 120.830 119.914 0.075 0.000 2.509 40 V HA 0.167 4.287 4.120 -0.000 0.000 0.284 40 V C 1.017 177.147 176.094 0.061 0.000 1.047 40 V CA -0.702 61.633 62.300 0.058 0.000 0.952 40 V CB 1.800 33.588 31.823 -0.059 0.000 0.988 40 V HN 0.284 nan 8.190 nan 0.000 0.469 41 N N 3.553 122.327 118.700 0.123 0.000 2.469 41 N HA 0.304 5.044 4.740 -0.000 0.000 0.239 41 N C -0.795 174.811 175.510 0.160 0.000 1.053 41 N CA -0.499 52.632 53.050 0.135 0.000 0.937 41 N CB 1.014 39.578 38.487 0.129 0.000 1.163 41 N HN 0.487 nan 8.380 nan 0.000 0.509 42 V N 4.865 124.859 119.914 0.134 0.000 2.455 42 V HA 0.359 4.478 4.120 -0.000 0.000 0.273 42 V C 0.450 176.665 176.094 0.201 0.000 1.045 42 V CA -0.031 62.349 62.300 0.134 0.000 0.976 42 V CB 0.319 32.196 31.823 0.089 0.000 0.993 42 V HN 0.772 nan 8.190 nan 0.000 0.475 43 R N 3.926 124.543 120.500 0.195 0.000 2.728 43 R HA 0.502 4.842 4.340 -0.000 0.000 0.274 43 R C -1.813 174.646 176.300 0.265 0.000 1.030 43 R CA -0.894 55.336 56.100 0.215 0.000 0.876 43 R CB 1.401 31.812 30.300 0.185 0.000 1.259 43 R HN 0.380 nan 8.270 nan 0.000 0.468 44 F N 1.446 121.470 119.950 0.124 0.000 2.308 44 F HA 0.525 5.052 4.527 -0.000 0.000 0.370 44 F C -0.809 175.096 175.800 0.174 0.000 1.100 44 F CA -0.420 57.676 58.000 0.160 0.000 1.108 44 F CB 1.558 40.690 39.000 0.220 0.000 1.293 44 F HN 0.554 nan 8.300 nan 0.000 0.478 45 S N 8.134 123.663 115.700 -0.285 0.000 2.383 45 S HA 0.381 4.851 4.470 -0.000 0.000 0.196 45 S C -2.162 172.239 174.600 -0.333 0.000 1.364 45 S CA -1.175 56.847 58.200 -0.297 0.000 1.212 45 S CB 0.795 63.919 63.200 -0.127 0.000 1.171 45 S HN 0.391 nan 8.310 nan 0.000 0.456 46 P HA -0.084 nan 4.420 nan 0.000 0.216 46 P C 0.842 178.040 177.300 -0.170 0.000 1.150 46 P CA 1.070 64.010 63.100 -0.267 0.000 0.837 46 P CB 0.157 31.716 31.700 -0.235 0.000 0.786 47 D N -1.422 118.870 120.400 -0.181 0.000 2.149 47 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 47 D C 1.726 177.897 176.300 -0.216 0.000 0.990 47 D CA 1.521 55.428 54.000 -0.154 0.000 0.839 47 D CB -0.716 40.005 40.800 -0.132 0.000 0.948 47 D HN 0.200 nan 8.370 nan 0.000 0.460 48 T N -1.077 113.277 114.554 -0.333 0.000 2.983 48 T HA -0.028 4.322 4.350 -0.000 0.000 0.250 48 T C 0.191 174.461 174.700 -0.716 0.000 1.037 48 T CA 0.514 62.249 62.100 -0.608 0.000 1.142 48 T CB 0.076 68.397 68.868 -0.910 0.000 0.876 48 T HN 0.061 nan 8.240 nan 0.000 0.455 49 Y N 1.512 121.737 120.300 -0.125 0.000 2.787 49 Y HA 0.349 4.899 4.550 -0.000 0.000 0.352 49 Y C -2.125 173.733 175.900 -0.069 0.000 1.027 49 Y CA -3.329 54.717 58.100 -0.091 0.000 1.219 49 Y CB 1.194 39.610 38.460 -0.073 0.000 1.110 49 Y HN 0.041 nan 8.280 nan 0.000 0.614 50 P HA -0.023 nan 4.420 nan 0.000 0.225 50 P C -0.233 177.108 177.300 0.068 0.000 1.156 50 P CA 1.161 64.277 63.100 0.026 0.000 0.787 50 P CB 0.867 32.571 31.700 0.005 0.000 0.802 51 D N -1.130 119.327 120.400 0.095 0.000 2.449 51 D HA 0.080 4.720 4.640 -0.000 0.000 0.250 51 D C 0.900 177.275 176.300 0.124 0.000 1.050 51 D CA -0.625 53.439 54.000 0.107 0.000 1.024 51 D CB 0.480 41.347 40.800 0.112 0.000 1.218 51 D HN -0.248 nan 8.370 nan 0.000 0.566 52 N N -0.511 118.265 118.700 0.126 0.000 2.188 52 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 52 N C -0.266 175.331 175.510 0.146 0.000 1.018 52 N CA 0.967 54.090 53.050 0.122 0.000 0.858 52 N CB -0.029 38.513 38.487 0.092 0.000 0.989 52 N HN 0.431 nan 8.380 nan 0.000 0.426 53 Y N 0.850 121.171 120.300 0.035 0.000 2.341 53 Y HA 0.481 5.031 4.550 -0.000 0.000 0.337 53 Y C -1.193 174.762 175.900 0.092 0.000 1.014 53 Y CA -1.040 57.084 58.100 0.039 0.000 1.111 53 Y CB 0.720 39.181 38.460 0.002 0.000 1.194 53 Y HN -0.044 nan 8.280 nan 0.000 0.462 54 N N 5.365 123.724 118.700 -0.568 0.000 2.410 54 N HA 0.090 4.830 4.740 -0.000 0.000 0.287 54 N C -1.396 173.795 175.510 -0.532 0.000 1.044 54 N CA -0.821 52.004 53.050 -0.375 0.000 0.881 54 N CB 1.891 40.372 38.487 -0.010 0.000 1.405 54 N HN 0.751 nan 8.380 nan 0.000 0.490 55 E N 1.469 121.438 120.200 -0.384 0.000 2.829 55 E HA 0.019 4.369 4.350 -0.000 0.000 0.264 55 E C 0.009 176.538 176.600 -0.119 0.000 0.922 55 E CA 0.111 56.428 56.400 -0.138 0.000 0.960 55 E CB 0.429 30.143 29.700 0.024 0.000 0.918 55 E HN 0.588 nan 8.360 nan 0.000 0.497 56 A N 4.542 127.213 122.820 -0.249 0.000 2.483 56 A HA 0.156 4.476 4.320 -0.000 0.000 0.238 56 A C 0.006 177.487 177.584 -0.172 0.000 1.070 56 A CA 0.033 51.802 52.037 -0.446 0.000 0.770 56 A CB 0.044 18.406 19.000 -1.063 0.000 1.008 56 A HN 0.766 nan 8.150 nan 0.000 0.497 57 D N 0.826 121.175 120.400 -0.085 0.000 2.398 57 D HA 0.366 5.006 4.640 -0.000 0.000 0.264 57 D C 1.322 177.599 176.300 -0.038 0.000 1.263 57 D CA 0.157 54.149 54.000 -0.014 0.000 1.037 57 D CB -0.182 40.655 40.800 0.062 0.000 1.101 57 D HN 0.375 nan 8.370 nan 0.000 0.551 58 G N -1.994 106.800 108.800 -0.010 0.000 2.509 58 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 58 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 58 G C 1.236 176.128 174.900 -0.014 0.000 1.124 58 G CA 1.110 46.203 45.100 -0.012 0.000 0.776 58 G HN 0.672 nan 8.290 nan 0.000 0.547 59 T N -3.071 111.480 114.554 -0.005 0.000 3.107 59 T HA 0.380 4.730 4.350 -0.000 0.000 0.249 59 T C 1.833 176.517 174.700 -0.027 0.000 1.096 59 T CA 0.862 62.963 62.100 0.000 0.000 1.012 59 T CB 0.128 69.017 68.868 0.036 0.000 0.977 59 T HN 1.161 nan 8.240 nan 0.000 0.527 60 G N 0.788 109.543 108.800 -0.075 0.000 2.153 60 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.252 60 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.252 60 G C 0.016 174.801 174.900 -0.191 0.000 0.994 60 G CA 0.046 45.057 45.100 -0.148 0.000 0.698 60 G HN 0.705 nan 8.290 nan 0.000 0.521 61 V N 1.171 121.012 119.914 -0.121 0.000 2.385 61 V HA 0.449 4.569 4.120 -0.000 0.000 0.269 61 V C 0.280 176.259 176.094 -0.192 0.000 1.043 61 V CA -0.847 61.411 62.300 -0.070 0.000 0.906 61 V CB 0.432 32.248 31.823 -0.012 0.000 0.995 61 V HN 0.249 nan 8.190 nan 0.000 0.467 62 Y N 4.061 124.325 120.300 -0.060 0.000 2.359 62 Y HA 0.347 4.897 4.550 -0.000 0.000 0.334 62 Y C 0.947 176.673 175.900 -0.290 0.000 1.058 62 Y CA -0.237 57.797 58.100 -0.110 0.000 1.244 62 Y CB 0.448 38.889 38.460 -0.030 0.000 1.187 62 Y HN 0.553 nan 8.280 nan 0.000 0.510 63 H N 5.462 124.439 119.070 -0.155 0.000 2.556 63 H HA 0.405 4.961 4.556 -0.000 0.000 0.310 63 H C -0.487 174.687 175.328 -0.257 0.000 1.057 63 H CA -0.354 55.462 56.048 -0.385 0.000 1.264 63 H CB 0.988 30.084 29.762 -1.111 0.000 1.404 63 H HN 0.567 nan 8.280 nan 0.000 0.462 64 L N 1.377 122.574 121.223 -0.043 0.000 2.298 64 L HA 0.271 4.611 4.340 -0.000 0.000 0.268 64 L C 0.693 177.593 176.870 0.049 0.000 1.010 64 L CA -1.367 53.482 54.840 0.015 0.000 0.812 64 L CB 1.630 43.710 42.059 0.035 0.000 1.331 64 L HN 0.353 nan 8.230 nan 0.000 0.450 65 V N 0.600 120.563 119.914 0.082 0.000 5.578 65 V HA -0.322 3.798 4.120 -0.000 0.000 0.275 65 V C 0.536 176.751 176.094 0.200 0.000 0.642 65 V CA 1.339 63.719 62.300 0.134 0.000 0.613 65 V CB -2.455 29.430 31.823 0.104 0.000 0.301 65 V HN 1.028 nan 8.190 nan 0.000 0.782 66 N N -1.226 117.584 118.700 0.182 0.000 2.708 66 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 66 N C 1.128 176.762 175.510 0.207 0.000 1.123 66 N CA 1.269 54.436 53.050 0.196 0.000 0.739 66 N CB -1.057 37.553 38.487 0.204 0.000 1.113 66 N HN 1.800 nan 8.380 nan 0.000 0.561 67 G N -1.093 107.761 108.800 0.090 0.000 2.201 67 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.212 67 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.212 67 G C 0.759 175.725 174.900 0.109 0.000 0.994 67 G CA 0.309 45.434 45.100 0.040 0.000 0.644 67 G HN 0.424 nan 8.290 nan 0.000 0.508 68 R N -0.241 120.344 120.500 0.141 0.000 2.280 68 R HA 0.368 4.708 4.340 -0.000 0.000 0.207 68 R C 0.702 177.123 176.300 0.201 0.000 1.043 68 R CA 0.829 57.008 56.100 0.131 0.000 1.006 68 R CB 0.120 30.473 30.300 0.090 0.000 0.885 68 R HN 0.472 nan 8.270 nan 0.000 0.467 69 I N 1.706 122.361 120.570 0.142 0.000 2.478 69 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 69 I C -0.505 175.615 176.117 0.004 0.000 1.042 69 I CA -1.028 60.368 61.300 0.160 0.000 1.067 69 I CB 2.072 40.169 38.000 0.163 0.000 1.233 69 I HN -0.042 nan 8.210 nan 0.000 0.431 70 I N 4.306 124.820 120.570 -0.095 0.000 2.460 70 I HA 0.753 4.923 4.170 -0.000 0.000 0.298 70 I C -1.420 174.653 176.117 -0.074 0.000 0.989 70 I CA -0.854 60.259 61.300 -0.312 0.000 1.173 70 I CB 2.095 39.646 38.000 -0.748 0.000 1.338 70 I HN 0.403 nan 8.210 nan 0.000 0.456 71 L N 5.003 126.291 121.223 0.109 0.000 2.409 71 L HA 0.664 5.004 4.340 -0.000 0.000 0.262 71 L C -1.043 176.095 176.870 0.447 0.000 0.992 71 L CA -0.293 54.726 54.840 0.300 0.000 0.817 71 L CB 2.049 44.247 42.059 0.231 0.000 1.350 71 L HN 0.839 nan 8.230 nan 0.000 0.411 72 K N 2.605 123.205 120.400 0.332 0.000 2.523 72 K HA 0.425 4.744 4.320 -0.000 0.000 0.257 72 K C -1.514 175.115 176.600 0.048 0.000 0.932 72 K CA -0.775 55.627 56.287 0.192 0.000 0.812 72 K CB 1.770 34.226 32.500 -0.075 0.000 1.326 72 K HN 0.540 nan 8.250 nan 0.000 0.433 73 K N 5.821 126.217 120.400 -0.007 0.000 2.285 73 K HA 0.280 4.600 4.320 -0.000 0.000 0.286 73 K C -0.368 176.076 176.600 -0.260 0.000 1.072 73 K CA -0.494 55.594 56.287 -0.331 0.000 0.913 73 K CB 0.255 32.569 32.500 -0.310 0.000 1.067 73 K HN 0.627 nan 8.250 nan 0.000 0.479 74 I N 0.140 120.533 120.570 -0.296 0.000 2.910 74 I HA 0.562 4.732 4.170 -0.000 0.000 0.310 74 I C -1.005 174.985 176.117 -0.211 0.000 1.043 74 I CA -0.643 60.520 61.300 -0.228 0.000 1.053 74 I CB 2.585 40.451 38.000 -0.224 0.000 1.242 74 I HN 0.315 nan 8.210 nan 0.000 0.452 75 T N 4.840 119.299 114.554 -0.158 0.000 3.031 75 T HA 0.530 4.880 4.350 -0.000 0.000 0.305 75 T C -0.724 173.920 174.700 -0.093 0.000 0.985 75 T CA -0.313 61.708 62.100 -0.132 0.000 1.008 75 T CB 1.345 70.146 68.868 -0.113 0.000 1.005 75 T HN 0.345 nan 8.240 nan 0.000 0.444 76 L N 5.018 126.189 121.223 -0.087 0.000 2.325 76 L HA 0.563 4.903 4.340 -0.000 0.000 0.279 76 L C -2.070 174.794 176.870 -0.010 0.000 1.054 76 L CA -2.064 52.770 54.840 -0.010 0.000 0.804 76 L CB 0.525 42.587 42.059 0.006 0.000 1.200 76 L HN 0.359 nan 8.230 nan 0.000 0.436 77 P HA 0.038 nan 4.420 nan 0.000 0.271 77 P C -0.788 176.497 177.300 -0.024 0.000 1.233 77 P CA -0.387 62.643 63.100 -0.117 0.000 0.789 77 P CB 0.394 31.878 31.700 -0.359 0.000 0.951 78 E N 0.807 120.982 120.200 -0.042 0.000 1.972 78 E HA 0.067 4.417 4.350 -0.000 0.000 0.292 78 E C -0.590 176.050 176.600 0.066 0.000 1.193 78 E CA -0.322 56.113 56.400 0.058 0.000 1.228 78 E CB -0.871 28.841 29.700 0.021 0.000 1.167 78 E HN 0.278 nan 8.360 nan 0.000 0.479 79 Y N 1.922 122.303 120.300 0.134 0.000 2.717 79 Y HA -0.101 4.449 4.550 -0.000 0.000 0.330 79 Y C 1.417 177.325 175.900 0.013 0.000 1.217 79 Y CA 0.426 58.557 58.100 0.052 0.000 1.506 79 Y CB 0.677 39.136 38.460 -0.000 0.000 1.268 79 Y HN 0.311 nan 8.280 nan 0.000 0.561 80 K N 2.529 123.019 120.400 0.151 0.000 2.287 80 K HA 0.142 4.462 4.320 -0.000 0.000 0.199 80 K C 0.483 177.124 176.600 0.067 0.000 1.061 80 K CA 0.480 56.816 56.287 0.083 0.000 0.976 80 K CB 0.177 32.705 32.500 0.047 0.000 0.898 80 K HN 0.617 nan 8.250 nan 0.000 0.492 81 R N 1.905 122.464 120.500 0.098 0.000 2.582 81 R HA 0.104 4.444 4.340 -0.000 0.000 0.271 81 R C 0.351 176.637 176.300 -0.022 0.000 1.078 81 R CA -0.530 55.597 56.100 0.046 0.000 1.127 81 R CB 0.286 30.623 30.300 0.063 0.000 1.038 81 R HN -0.012 nan 8.270 nan 0.000 0.500 82 N N 0.619 119.278 118.700 -0.069 0.000 2.453 82 N HA 0.127 4.867 4.740 -0.000 0.000 0.253 82 N C -0.830 174.556 175.510 -0.208 0.000 1.252 82 N CA -0.175 52.789 53.050 -0.143 0.000 0.917 82 N CB 0.815 39.243 38.487 -0.099 0.000 1.117 82 N HN 0.368 nan 8.380 nan 0.000 0.442 83 V N -1.379 118.353 119.914 -0.303 0.000 3.182 83 V HA 0.846 4.966 4.120 -0.000 0.000 0.308 83 V C -0.607 175.345 176.094 -0.237 0.000 1.240 83 V CA -0.919 61.175 62.300 -0.343 0.000 1.063 83 V CB 1.303 32.753 31.823 -0.623 0.000 1.076 83 V HN 0.784 nan 8.190 nan 0.000 0.446 84 S N 0.146 115.736 115.700 -0.183 0.000 2.526 84 S HA 0.895 5.364 4.470 -0.000 0.000 0.293 84 S C -1.052 173.497 174.600 -0.085 0.000 1.092 84 S CA -0.626 57.510 58.200 -0.107 0.000 0.980 84 S CB 1.592 64.752 63.200 -0.066 0.000 1.048 84 S HN 1.414 nan 8.310 nan 0.000 0.483 85 V N 2.916 122.806 119.914 -0.041 0.000 2.588 85 V HA 0.796 4.916 4.120 -0.000 0.000 0.304 85 V C -0.099 175.998 176.094 0.004 0.000 1.042 85 V CA -0.526 61.767 62.300 -0.012 0.000 0.877 85 V CB 1.638 33.477 31.823 0.026 0.000 0.996 85 V HN 1.147 nan 8.190 nan 0.000 0.425 86 S N 4.712 120.417 115.700 0.008 0.000 2.568 86 S HA 0.883 5.353 4.470 -0.000 0.000 0.293 86 S C -1.142 173.468 174.600 0.017 0.000 1.089 86 S CA -0.785 57.426 58.200 0.020 0.000 0.945 86 S CB 2.202 65.418 63.200 0.026 0.000 1.077 86 S HN 0.675 nan 8.310 nan 0.000 0.485 87 L N 1.434 122.674 121.223 0.029 0.000 2.333 87 L HA 0.702 5.042 4.340 -0.000 0.000 0.280 87 L C -0.673 176.229 176.870 0.053 0.000 1.004 87 L CA -0.355 54.501 54.840 0.027 0.000 0.820 87 L CB 1.491 43.570 42.059 0.033 0.000 1.247 87 L HN 0.937 nan 8.230 nan 0.000 0.416 88 K N 4.393 124.819 120.400 0.045 0.000 2.413 88 K HA 0.707 5.027 4.320 -0.000 0.000 0.257 88 K C -1.909 174.722 176.600 0.051 0.000 0.946 88 K CA -0.630 55.692 56.287 0.058 0.000 0.823 88 K CB 1.682 34.209 32.500 0.046 0.000 1.109 88 K HN 0.526 nan 8.250 nan 0.000 0.427 89 V N 3.257 123.215 119.914 0.073 0.000 2.495 89 V HA 0.397 4.517 4.120 -0.000 0.000 0.298 89 V C -0.488 175.553 176.094 -0.087 0.000 1.031 89 V CA -0.644 61.678 62.300 0.037 0.000 0.871 89 V CB 1.958 33.832 31.823 0.086 0.000 0.988 89 V HN 0.834 nan 8.190 nan 0.000 0.432 90 T N 6.236 120.720 114.554 -0.118 0.000 2.829 90 T HA 0.749 5.099 4.350 -0.000 0.000 0.280 90 T C -0.763 173.821 174.700 -0.193 0.000 0.999 90 T CA -0.313 61.665 62.100 -0.204 0.000 0.983 90 T CB 1.499 70.305 68.868 -0.103 0.000 0.968 90 T HN 0.554 nan 8.240 nan 0.000 0.446 91 L N 2.216 123.271 121.223 -0.280 0.000 2.434 91 L HA 0.905 5.245 4.340 -0.000 0.000 0.260 91 L C -1.444 175.398 176.870 -0.047 0.000 0.983 91 L CA -0.556 54.196 54.840 -0.148 0.000 0.820 91 L CB 1.595 43.535 42.059 -0.197 0.000 1.361 91 L HN 0.809 nan 8.230 nan 0.000 0.410 92 A N 1.935 124.805 122.820 0.083 0.000 2.566 92 A HA 0.715 5.035 4.320 -0.000 0.000 0.292 92 A C -1.190 176.538 177.584 0.241 0.000 1.112 92 A CA -0.379 51.741 52.037 0.137 0.000 0.707 92 A CB 1.886 20.940 19.000 0.090 0.000 1.302 92 A HN 0.636 nan 8.150 nan 0.000 0.409 93 S N -0.378 115.444 115.700 0.204 0.000 2.565 93 S HA 0.274 4.743 4.470 -0.000 0.000 0.274 93 S C 0.452 175.049 174.600 -0.004 0.000 1.309 93 S CA -0.197 58.039 58.200 0.060 0.000 1.043 93 S CB 0.320 63.567 63.200 0.079 0.000 0.939 93 S HN 0.749 nan 8.310 nan 0.000 0.504 94 N N 2.408 121.023 118.700 -0.142 0.000 2.238 94 N HA 0.322 5.061 4.740 -0.000 0.000 0.222 94 N C 0.730 175.985 175.510 -0.425 0.000 1.133 94 N CA 0.667 53.648 53.050 -0.115 0.000 0.854 94 N CB 0.336 38.796 38.487 -0.045 0.000 1.041 94 N HN 0.836 nan 8.380 nan 0.000 0.510 95 G N -1.003 107.406 108.800 -0.652 0.000 3.211 95 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.202 95 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.202 95 G C -0.507 174.245 174.900 -0.246 0.000 1.035 95 G CA -0.386 44.198 45.100 -0.859 0.000 0.846 95 G HN 0.375 nan 8.290 nan 0.000 0.464 96 D N 1.449 121.684 120.400 -0.275 0.000 2.450 96 D HA 0.244 4.883 4.640 -0.000 0.000 0.247 96 D C 1.733 178.003 176.300 -0.050 0.000 1.162 96 D CA 0.155 54.053 54.000 -0.169 0.000 0.879 96 D CB 0.891 41.423 40.800 -0.447 0.000 1.163 96 D HN 0.609 nan 8.370 nan 0.000 0.472 97 R N 2.502 122.968 120.500 -0.057 0.000 2.300 97 R HA 0.127 4.467 4.340 -0.000 0.000 0.199 97 R C 0.130 176.337 176.300 -0.156 0.000 0.920 97 R CA -0.329 55.629 56.100 -0.237 0.000 1.046 97 R CB -0.020 29.942 30.300 -0.562 0.000 0.984 97 R HN 0.245 nan 8.270 nan 0.000 0.493 98 W N 2.550 123.946 121.300 0.159 0.000 2.283 98 W HA 0.168 4.828 4.660 -0.000 0.000 0.341 98 W C -0.117 176.383 176.519 -0.033 0.000 1.206 98 W CA -0.964 56.468 57.345 0.146 0.000 1.294 98 W CB 0.747 30.307 29.460 0.167 0.000 1.154 98 W HN 0.078 nan 8.180 nan 0.000 0.613 99 D N 1.900 122.257 120.400 -0.073 0.000 2.563 99 D HA 0.096 4.736 4.640 -0.000 0.000 0.222 99 D C -0.283 175.989 176.300 -0.047 0.000 1.145 99 D CA -0.282 53.552 54.000 -0.278 0.000 1.001 99 D CB 0.005 40.380 40.800 -0.708 0.000 1.049 99 D HN -0.109 nan 8.370 nan 0.000 0.515 100 K N 0.487 120.876 120.400 -0.018 0.000 2.087 100 K HA 0.344 4.664 4.320 -0.000 0.000 0.255 100 K C 0.277 176.654 176.600 -0.371 0.000 0.988 100 K CA -0.730 55.475 56.287 -0.136 0.000 0.915 100 K CB 1.435 33.895 32.500 -0.067 0.000 1.043 100 K HN 0.176 nan 8.250 nan 0.000 0.457 101 S N 0.060 115.471 115.700 -0.482 0.000 2.565 101 S HA 0.536 5.006 4.470 -0.000 0.000 0.276 101 S C 0.297 174.390 174.600 -0.844 0.000 1.326 101 S CA -0.511 57.280 58.200 -0.683 0.000 1.045 101 S CB 1.066 63.857 63.200 -0.682 0.000 0.918 101 S HN 0.669 nan 8.310 nan 0.000 0.505 102 G N 0.364 108.506 108.800 -1.097 0.000 2.660 102 G HA2 0.616 4.576 3.960 -0.000 0.000 0.294 102 G HA3 0.616 4.576 3.960 -0.000 0.000 0.294 102 G C -1.399 172.699 174.900 -1.337 0.000 1.369 102 G CA -0.599 43.621 45.100 -1.467 0.000 0.912 102 G HN 0.646 nan 8.290 nan 0.000 0.479 103 S N -0.750 114.529 115.700 -0.702 0.000 2.689 103 S HA 0.417 4.887 4.470 -0.000 0.000 0.274 103 S C -0.916 173.886 174.600 0.337 0.000 1.176 103 S CA -0.599 57.532 58.200 -0.115 0.000 1.014 103 S CB 0.669 63.927 63.200 0.096 0.000 1.071 103 S HN 1.135 nan 8.310 nan 0.000 0.478 104 C N 7.345 126.869 119.300 0.373 0.000 2.369 104 C HA 0.938 5.398 4.460 -0.000 0.000 0.358 104 C C -0.502 174.651 174.990 0.271 0.000 1.274 104 C CA -0.478 58.731 59.018 0.319 0.000 1.935 104 C CB -1.647 26.256 27.740 0.270 0.000 2.431 104 C HN 0.752 nan 8.230 nan 0.000 0.545 105 F N 4.136 124.149 119.950 0.104 0.000 2.685 105 F HA 0.800 5.327 4.527 -0.000 0.000 0.315 105 F C -1.129 174.658 175.800 -0.021 0.000 1.126 105 F CA -1.262 56.750 58.000 0.021 0.000 0.950 105 F CB 1.156 40.139 39.000 -0.027 0.000 1.360 105 F HN 0.436 nan 8.300 nan 0.000 0.469 106 V N 3.113 123.127 119.914 0.165 0.000 2.588 106 V HA 0.517 4.637 4.120 -0.000 0.000 0.304 106 V C -0.903 175.270 176.094 0.131 0.000 1.042 106 V CA -1.016 61.318 62.300 0.057 0.000 0.877 106 V CB 1.982 33.766 31.823 -0.065 0.000 0.996 106 V HN 0.827 nan 8.190 nan 0.000 0.425 107 L N 9.367 130.675 121.223 0.142 0.000 2.433 107 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 107 L C -1.784 175.078 176.870 -0.012 0.000 1.128 107 L CA -1.450 53.431 54.840 0.068 0.000 0.875 107 L CB 0.688 42.798 42.059 0.086 0.000 1.171 107 L HN 0.517 nan 8.230 nan 0.000 0.463 108 P HA 0.013 nan 4.420 nan 0.000 0.270 108 P C 0.083 177.329 177.300 -0.091 0.000 1.227 108 P CA -0.315 62.712 63.100 -0.122 0.000 0.788 108 P CB 1.126 32.725 31.700 -0.169 0.000 0.926 109 K N 0.578 120.915 120.400 -0.106 0.000 1.975 109 K HA 0.009 4.329 4.320 -0.000 0.000 0.210 109 K C 1.299 177.871 176.600 -0.048 0.000 1.041 109 K CA 1.413 57.655 56.287 -0.074 0.000 0.942 109 K CB -1.012 31.436 32.500 -0.088 0.000 0.729 109 K HN 0.368 nan 8.250 nan 0.000 0.439 110 S N 1.580 117.252 115.700 -0.047 0.000 3.456 110 S HA 0.066 4.536 4.470 -0.000 0.000 0.229 110 S C 0.073 174.660 174.600 -0.021 0.000 1.416 110 S CA -0.127 58.063 58.200 -0.018 0.000 1.197 110 S CB -0.216 62.988 63.200 0.006 0.000 1.201 110 S HN 0.151 nan 8.310 nan 0.000 0.479 111 S N 0.877 116.561 115.700 -0.028 0.000 2.620 111 S HA 0.545 5.015 4.470 -0.000 0.000 0.244 111 S C 0.866 175.466 174.600 -0.001 0.000 1.192 111 S CA -0.445 57.743 58.200 -0.021 0.000 1.148 111 S CB 0.503 63.655 63.200 -0.081 0.000 1.106 111 S HN 0.441 nan 8.310 nan 0.000 0.474 112 A N 4.892 127.720 122.820 0.014 0.000 1.940 112 A HA 0.154 4.474 4.320 -0.000 0.000 0.219 112 A C 0.794 178.372 177.584 -0.009 0.000 1.176 112 A CA 1.003 53.039 52.037 -0.002 0.000 0.631 112 A CB -0.486 18.515 19.000 0.001 0.000 0.814 112 A HN 0.792 nan 8.150 nan 0.000 0.446 113 I N 1.431 122.029 120.570 0.047 0.000 2.337 113 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 113 I C -0.349 175.837 176.117 0.116 0.000 1.046 113 I CA -0.404 60.926 61.300 0.051 0.000 1.324 113 I CB 0.433 38.496 38.000 0.106 0.000 1.409 113 I HN 0.576 nan 8.210 nan 0.000 0.494 114 N N 5.224 123.904 118.700 -0.033 0.000 2.934 114 N HA 0.353 5.093 4.740 -0.000 0.000 0.253 114 N C 0.202 175.608 175.510 -0.174 0.000 1.466 114 N CA -0.989 52.040 53.050 -0.036 0.000 0.858 114 N CB 0.835 39.283 38.487 -0.065 0.000 1.459 114 N HN 0.294 nan 8.380 nan 0.000 0.532 115 L N -0.728 120.388 121.223 -0.178 0.000 2.081 115 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 115 L C 1.874 178.608 176.870 -0.225 0.000 1.080 115 L CA 1.300 55.999 54.840 -0.235 0.000 0.754 115 L CB -0.536 41.355 42.059 -0.280 0.000 0.893 115 L HN 0.559 nan 8.230 nan 0.000 0.433 116 L N -0.001 121.073 121.223 -0.248 0.000 2.023 116 L HA -0.143 4.196 4.340 -0.000 0.000 0.205 116 L C 2.776 179.461 176.870 -0.309 0.000 1.073 116 L CA 2.488 57.140 54.840 -0.314 0.000 0.745 116 L CB -0.859 40.884 42.059 -0.528 0.000 0.900 116 L HN 0.397 nan 8.230 nan 0.000 0.435 117 T N -2.957 111.426 114.554 -0.286 0.000 2.995 117 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 117 T C 2.027 176.581 174.700 -0.243 0.000 1.091 117 T CA 1.397 63.345 62.100 -0.253 0.000 1.128 117 T CB -0.697 68.055 68.868 -0.194 0.000 0.891 117 T HN 0.353 nan 8.240 nan 0.000 0.492 118 I N 1.672 122.080 120.570 -0.270 0.000 2.163 118 I HA -0.059 4.111 4.170 -0.000 0.000 0.240 118 I C 3.190 179.175 176.117 -0.221 0.000 1.081 118 I CA 1.279 62.401 61.300 -0.295 0.000 1.353 118 I CB -0.557 37.171 38.000 -0.454 0.000 1.054 118 I HN 0.340 nan 8.210 nan 0.000 0.407 119 A N 0.329 123.037 122.820 -0.187 0.000 1.930 119 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 119 A C 2.436 179.944 177.584 -0.126 0.000 1.175 119 A CA 1.512 53.494 52.037 -0.091 0.000 0.627 119 A CB -0.433 18.567 19.000 -0.001 0.000 0.815 119 A HN 0.336 nan 8.150 nan 0.000 0.443 120 R N -0.675 119.640 120.500 -0.308 0.000 2.062 120 R HA -0.026 4.314 4.340 -0.000 0.000 0.218 120 R C 0.327 176.405 176.300 -0.370 0.000 1.161 120 R CA 1.127 56.867 56.100 -0.599 0.000 0.994 120 R CB -0.008 29.736 30.300 -0.926 0.000 0.888 120 R HN 0.328 nan 8.270 nan 0.000 0.442 121 D N 0.482 120.708 120.400 -0.290 0.000 2.319 121 D HA 0.164 4.804 4.640 -0.000 0.000 0.230 121 D C 0.625 176.834 176.300 -0.153 0.000 1.094 121 D CA 0.777 54.657 54.000 -0.201 0.000 0.856 121 D CB 0.335 41.027 40.800 -0.180 0.000 0.915 121 D HN 0.522 nan 8.370 nan 0.000 0.517 125 F N 2.716 122.540 119.950 -0.210 0.000 2.602 125 F HA 0.302 4.828 4.527 -0.000 0.000 0.367 125 F C -0.961 174.698 175.800 -0.236 0.000 1.126 125 F CA -1.131 56.658 58.000 -0.350 0.000 1.321 125 F CB 0.341 39.114 39.000 -0.377 0.000 1.094 125 F HN 0.440 nan 8.300 nan 0.000 0.594 126 P HA -0.008 nan 4.420 nan 0.000 0.269 126 P C -0.236 177.064 177.300 -0.001 0.000 1.209 126 P CA -0.230 62.868 63.100 -0.002 0.000 0.776 126 P CB 0.817 32.535 31.700 0.030 0.000 0.876 127 S N 0.580 116.282 115.700 0.004 0.000 2.568 127 S HA 0.262 4.732 4.470 -0.000 0.000 0.282 127 S C 0.174 174.774 174.600 0.000 0.000 1.338 127 S CA -0.523 57.677 58.200 0.000 0.000 1.045 127 S CB -0.180 63.021 63.200 0.001 0.000 0.873 127 S HN 0.367 nan 8.310 nan 0.000 0.516 128 V N 1.671 121.580 119.914 -0.007 0.000 2.769 128 V HA 0.554 4.674 4.120 -0.000 0.000 0.312 128 V C -0.308 175.784 176.094 -0.003 0.000 1.061 128 V CA -1.209 61.088 62.300 -0.005 0.000 0.931 128 V CB 1.812 33.622 31.823 -0.020 0.000 1.010 128 V HN 0.735 nan 8.190 nan 0.000 0.433 129 D N 2.937 123.339 120.400 0.004 0.000 2.346 129 D HA 0.109 4.749 4.640 -0.000 0.000 0.267 129 D C 1.552 177.849 176.300 -0.005 0.000 1.320 129 D CA 0.981 54.983 54.000 0.003 0.000 0.951 129 D CB 1.367 42.172 40.800 0.010 0.000 1.079 129 D HN 0.912 nan 8.370 nan 0.000 0.509 130 S N 3.638 119.333 115.700 -0.008 0.000 2.419 130 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 130 S C 2.151 176.743 174.600 -0.012 0.000 1.019 130 S CA 0.467 58.659 58.200 -0.013 0.000 0.982 130 S CB -0.321 62.872 63.200 -0.012 0.000 0.789 130 S HN 0.599 nan 8.310 nan 0.000 0.490 131 L N 0.487 121.705 121.223 -0.007 0.000 2.191 131 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 131 L C 2.714 179.580 176.870 -0.007 0.000 1.103 131 L CA 1.220 56.056 54.840 -0.006 0.000 0.769 131 L CB -0.397 41.660 42.059 -0.002 0.000 0.908 131 L HN 0.323 nan 8.230 nan 0.000 0.438 132 K N -0.872 119.524 120.400 -0.006 0.000 2.350 132 K HA 0.278 4.598 4.320 -0.000 0.000 0.196 132 K C 1.382 177.971 176.600 -0.020 0.000 1.084 132 K CA 0.246 56.529 56.287 -0.006 0.000 0.967 132 K CB 0.447 32.951 32.500 0.007 0.000 0.950 132 K HN 0.244 nan 8.250 nan 0.000 0.512 133 L N 0.123 121.331 121.223 -0.024 0.000 3.135 133 L HA 0.294 4.634 4.340 -0.000 0.000 0.279 133 L C 0.219 177.057 176.870 -0.052 0.000 1.200 133 L CA -0.025 54.789 54.840 -0.044 0.000 1.016 133 L CB 0.017 42.056 42.059 -0.032 0.000 1.391 133 L HN 0.229 nan 8.230 nan 0.000 0.588 134 E N 0.520 120.697 120.200 -0.040 0.000 3.304 134 E HA -0.367 3.983 4.350 -0.000 0.000 0.365 134 E C 0.585 177.162 176.600 -0.039 0.000 1.512 134 E CA 1.980 58.358 56.400 -0.037 0.000 1.642 134 E CB -0.818 28.857 29.700 -0.042 0.000 1.738 134 E HN 0.335 nan 8.360 nan 0.000 0.483 138 G N 2.472 110.797 108.800 -0.792 0.000 2.143 138 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.249 138 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.249 138 G C 0.489 175.220 174.900 -0.281 0.000 0.981 138 G CA 0.980 45.402 45.100 -1.130 0.000 0.665 138 G HN 2.345 nan 8.290 nan 0.000 0.528 139 I N -1.821 118.675 120.570 -0.123 0.000 3.462 139 I HA 0.525 4.694 4.170 -0.000 0.000 0.290 139 I C 0.886 177.080 176.117 0.128 0.000 1.236 139 I CA 0.487 61.800 61.300 0.022 0.000 1.418 139 I CB 0.254 38.253 38.000 -0.003 0.000 1.102 139 I HN 0.395 nan 8.210 nan 0.000 0.441 140 V N -2.676 117.333 119.914 0.158 0.000 3.102 140 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 140 V C -2.875 173.370 176.094 0.251 0.000 1.135 140 V CA -2.356 60.057 62.300 0.189 0.000 1.022 140 V CB 0.870 32.794 31.823 0.167 0.000 1.056 140 V HN -0.148 nan 8.190 nan 0.000 0.436 141 P HA 0.540 nan 4.420 nan 0.000 0.269 141 P C 0.058 177.506 177.300 0.247 0.000 1.215 141 P CA 0.685 63.903 63.100 0.198 0.000 0.780 141 P CB 0.708 32.487 31.700 0.131 0.000 0.898 142 G N 0.199 109.172 108.800 0.289 0.000 2.682 142 G HA2 0.341 4.301 3.960 -0.000 0.000 0.303 142 G HA3 0.341 4.301 3.960 -0.000 0.000 0.303 142 G C -1.328 173.685 174.900 0.188 0.000 1.341 142 G CA -0.719 44.507 45.100 0.209 0.000 0.784 142 G HN 0.438 nan 8.290 nan 0.000 0.497 143 K N 0.761 121.241 120.400 0.133 0.000 2.453 143 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 143 K C -0.289 176.387 176.600 0.128 0.000 1.045 143 K CA 0.726 57.077 56.287 0.106 0.000 1.059 143 K CB 0.024 32.566 32.500 0.070 0.000 0.901 143 K HN 0.472 nan 8.250 nan 0.000 0.475 144 D N 1.699 122.165 120.400 0.110 0.000 2.911 144 D HA -0.278 4.362 4.640 -0.000 0.000 0.227 144 D C -1.195 175.209 176.300 0.174 0.000 1.164 144 D CA 1.301 55.363 54.000 0.104 0.000 0.782 144 D CB -1.164 39.679 40.800 0.070 0.000 1.094 144 D HN 0.537 nan 8.370 nan 0.000 0.425 145 Y N -0.161 120.166 120.300 0.045 0.000 2.396 145 Y HA 0.542 5.092 4.550 -0.000 0.000 0.332 145 Y C -1.460 174.476 175.900 0.061 0.000 1.034 145 Y CA -0.871 57.265 58.100 0.060 0.000 1.057 145 Y CB 1.128 39.648 38.460 0.101 0.000 1.220 145 Y HN -0.087 nan 8.280 nan 0.000 0.440 146 L N 8.066 128.896 121.223 -0.655 0.000 2.346 146 L HA 0.627 4.967 4.340 -0.000 0.000 0.274 146 L C -2.412 173.844 176.870 -1.023 0.000 1.007 146 L CA -2.320 52.154 54.840 -0.609 0.000 0.818 146 L CB 2.266 44.153 42.059 -0.288 0.000 1.284 146 L HN 0.505 nan 8.230 nan 0.000 0.424 147 P HA 0.037 nan 4.420 nan 0.000 0.269 147 P C -0.489 176.685 177.300 -0.210 0.000 1.209 147 P CA -0.149 62.752 63.100 -0.332 0.000 0.776 147 P CB 0.385 32.051 31.700 -0.058 0.000 0.876 148 T N 1.549 116.045 114.554 -0.096 0.000 2.946 148 T HA 0.115 4.465 4.350 -0.000 0.000 0.311 148 T C 0.263 174.933 174.700 -0.050 0.000 1.063 148 T CA 0.121 62.144 62.100 -0.129 0.000 1.139 148 T CB -0.016 68.636 68.868 -0.361 0.000 0.994 148 T HN 0.048 nan 8.240 nan 0.000 0.547 149 V N 3.774 123.659 119.914 -0.048 0.000 2.435 149 V HA 0.252 4.372 4.120 -0.000 0.000 0.290 149 V C 0.374 176.494 176.094 0.043 0.000 1.030 149 V CA -0.711 61.553 62.300 -0.060 0.000 0.881 149 V CB 1.579 33.260 31.823 -0.236 0.000 0.983 149 V HN 0.832 nan 8.190 nan 0.000 0.445 150 E N 4.612 124.869 120.200 0.094 0.000 2.194 150 E HA 0.409 4.759 4.350 -0.000 0.000 0.284 150 E C -0.558 176.107 176.600 0.109 0.000 1.035 150 E CA -0.276 56.219 56.400 0.159 0.000 0.836 150 E CB 1.286 31.084 29.700 0.163 0.000 1.070 150 E HN 0.494 nan 8.360 nan 0.000 0.401 157 P HA 0.446 nan 4.420 nan 0.000 0.289 157 P C -0.563 176.776 177.300 0.064 0.000 1.299 157 P CA -0.703 62.495 63.100 0.164 0.000 0.766 157 P CB 0.376 32.261 31.700 0.308 0.000 1.226 158 F N -0.285 119.769 119.950 0.173 0.000 2.462 158 F HA 0.379 4.906 4.527 -0.000 0.000 0.354 158 F C 1.724 177.517 175.800 -0.012 0.000 1.192 158 F CA 0.844 58.874 58.000 0.050 0.000 1.173 158 F CB -1.010 37.957 39.000 -0.055 0.000 1.402 158 F HN 0.609 nan 8.300 nan 0.000 0.595 159 G N 3.464 112.385 108.800 0.200 0.000 2.176 159 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 159 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 159 G C 0.238 175.304 174.900 0.277 0.000 1.024 159 G CA -0.299 44.961 45.100 0.268 0.000 0.755 159 G HN 0.648 nan 8.290 nan 0.000 0.507 160 I N 0.046 120.746 120.570 0.216 0.000 2.752 160 I HA 0.382 4.551 4.170 -0.000 0.000 0.287 160 I C 1.700 177.908 176.117 0.152 0.000 1.188 160 I CA 1.995 63.398 61.300 0.172 0.000 1.427 160 I CB 0.580 38.709 38.000 0.215 0.000 1.365 160 I HN 1.185 nan 8.210 nan 0.000 0.585 161 G N 5.100 113.963 108.800 0.105 0.000 4.890 161 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.221 161 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.221 161 G C 0.972 175.879 174.900 0.012 0.000 1.472 161 G CA 0.761 45.902 45.100 0.068 0.000 0.962 161 G HN 0.811 nan 8.290 nan 0.000 0.671 162 H N 0.490 119.498 119.070 -0.104 0.000 2.387 162 H HA 0.096 4.652 4.556 -0.000 0.000 0.299 162 H C 1.950 176.991 175.328 -0.479 0.000 1.090 162 H CA 2.314 58.173 56.048 -0.314 0.000 1.332 162 H CB -0.085 29.411 29.762 -0.443 0.000 1.386 162 H HN 0.582 nan 8.280 nan 0.000 0.516 163 Y N -1.193 119.112 120.300 0.009 0.000 2.607 163 Y HA 0.305 4.855 4.550 -0.000 0.000 0.266 163 Y C 1.413 177.195 175.900 -0.198 0.000 1.178 163 Y CA -0.179 57.863 58.100 -0.097 0.000 1.226 163 Y CB 0.700 39.089 38.460 -0.118 0.000 1.144 163 Y HN 0.065 nan 8.280 nan 0.000 0.528 164 S N 0.117 115.800 115.700 -0.028 0.000 2.634 164 S HA -0.023 4.447 4.470 -0.000 0.000 0.221 164 S C 0.551 175.260 174.600 0.181 0.000 0.952 164 S CA -0.262 57.952 58.200 0.023 0.000 0.930 164 S CB -0.378 62.877 63.200 0.092 0.000 0.780 164 S HN 0.386 nan 8.310 nan 0.000 0.498 165 N N 2.779 121.541 118.700 0.103 0.000 2.440 165 N HA 0.058 4.797 4.740 -0.000 0.000 0.265 165 N C 0.266 175.890 175.510 0.190 0.000 1.239 165 N CA 0.305 53.416 53.050 0.102 0.000 0.909 165 N CB 0.378 38.879 38.487 0.023 0.000 1.066 165 N HN 0.193 nan 8.380 nan 0.000 0.474 166 N N 1.943 120.726 118.700 0.138 0.000 2.388 166 N HA -0.064 4.676 4.740 -0.000 0.000 0.176 166 N C 0.194 175.721 175.510 0.029 0.000 1.062 166 N CA 0.367 53.470 53.050 0.089 0.000 0.895 166 N CB 0.058 38.561 38.487 0.027 0.000 1.018 166 N HN 0.657 nan 8.380 nan 0.000 0.456 167 N N 0.618 119.332 118.700 0.024 0.000 2.451 167 N HA -0.011 4.729 4.740 -0.000 0.000 0.264 167 N C -0.807 174.710 175.510 0.011 0.000 1.167 167 N CA -0.145 52.908 53.050 0.006 0.000 0.898 167 N CB -0.099 38.386 38.487 -0.003 0.000 1.176 167 N HN -0.099 nan 8.380 nan 0.000 0.507 168 D N -0.039 120.378 120.400 0.028 0.000 2.232 168 D HA 0.424 5.064 4.640 -0.000 0.000 0.242 168 D C 1.256 177.571 176.300 0.024 0.000 1.093 168 D CA -0.292 53.725 54.000 0.028 0.000 0.845 168 D CB 1.645 42.472 40.800 0.046 0.000 1.124 168 D HN 0.259 nan 8.370 nan 0.000 0.467 169 S N 3.106 118.814 115.700 0.012 0.000 2.400 169 S HA -0.118 4.352 4.470 -0.000 0.000 0.232 169 S C 1.914 176.522 174.600 0.012 0.000 1.025 169 S CA 1.827 60.030 58.200 0.006 0.000 0.993 169 S CB -0.747 62.453 63.200 0.001 0.000 0.808 169 S HN 0.694 nan 8.310 nan 0.000 0.478 170 L N 1.904 123.141 121.223 0.023 0.000 2.779 170 L HA 0.617 4.957 4.340 -0.000 0.000 0.239 170 L C 2.033 178.938 176.870 0.058 0.000 1.245 170 L CA 1.109 55.966 54.840 0.029 0.000 1.064 170 L CB -1.436 40.639 42.059 0.026 0.000 1.350 170 L HN 0.693 nan 8.230 nan 0.000 0.455 171 S N -2.795 112.947 115.700 0.070 0.000 2.527 171 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 171 S C 2.056 176.711 174.600 0.092 0.000 1.059 171 S CA 1.033 59.318 58.200 0.141 0.000 0.919 171 S CB -0.553 62.746 63.200 0.165 0.000 0.805 171 S HN 1.122 nan 8.310 nan 0.000 0.500 172 S N 1.815 117.522 115.700 0.012 0.000 2.547 172 S HA 0.119 4.589 4.470 -0.000 0.000 0.235 172 S C 1.467 176.053 174.600 -0.023 0.000 0.980 172 S CA 0.298 58.475 58.200 -0.039 0.000 0.941 172 S CB -0.489 62.679 63.200 -0.053 0.000 0.763 172 S HN 0.554 nan 8.310 nan 0.000 0.532 173 K N 0.674 121.080 120.400 0.010 0.000 2.305 173 K HA 0.171 4.491 4.320 -0.000 0.000 0.199 173 K C 2.257 178.867 176.600 0.018 0.000 1.047 173 K CA 0.514 56.802 56.287 0.003 0.000 0.976 173 K CB 0.041 32.542 32.500 0.002 0.000 0.765 173 K HN 0.379 nan 8.250 nan 0.000 0.474 174 R N 0.035 120.586 120.500 0.084 0.000 2.167 174 R HA 0.121 4.461 4.340 -0.000 0.000 0.201 174 R C 0.838 177.282 176.300 0.239 0.000 1.024 174 R CA -0.085 56.108 56.100 0.156 0.000 1.053 174 R CB 0.338 30.774 30.300 0.226 0.000 0.987 174 R HN -0.090 nan 8.270 nan 0.000 0.493 175 R N 2.563 123.156 120.500 0.155 0.000 2.267 175 R HA 0.197 4.537 4.340 -0.000 0.000 0.319 175 R C -2.420 173.695 176.300 -0.308 0.000 1.067 175 R CA -1.831 54.127 56.100 -0.236 0.000 0.936 175 R CB 0.730 30.620 30.300 -0.683 0.000 1.006 175 R HN -0.126 nan 8.270 nan 0.000 0.452 176 P HA -0.074 nan 4.420 nan 0.000 0.272 176 P C 0.839 177.777 177.300 -0.603 0.000 1.223 176 P CA -0.291 62.448 63.100 -0.603 0.000 0.784 176 P CB 0.697 31.698 31.700 -1.164 0.000 0.923 177 V N -0.309 119.330 119.914 -0.457 0.000 2.688 177 V HA -0.251 3.868 4.120 -0.000 0.000 0.256 177 V C 1.336 177.315 176.094 -0.191 0.000 1.084 177 V CA 1.663 63.812 62.300 -0.252 0.000 1.103 177 V CB -2.103 29.653 31.823 -0.111 0.000 0.688 177 V HN 0.597 nan 8.190 nan 0.000 0.480 178 Y N -0.917 119.336 120.300 -0.078 0.000 2.457 178 Y HA 0.610 5.160 4.550 -0.000 0.000 0.263 178 Y C 0.889 176.732 175.900 -0.096 0.000 1.164 178 Y CA -1.446 56.613 58.100 -0.068 0.000 1.274 178 Y CB -0.264 38.174 38.460 -0.037 0.000 1.097 178 Y HN 0.143 nan 8.280 nan 0.000 0.523 179 I N 3.624 124.074 120.570 -0.200 0.000 2.359 179 I HA 0.265 4.435 4.170 -0.000 0.000 0.284 179 I C -1.955 173.981 176.117 -0.301 0.000 1.018 179 I CA -2.966 58.205 61.300 -0.215 0.000 1.173 179 I CB 1.328 39.118 38.000 -0.351 0.000 1.326 179 I HN -0.047 nan 8.210 nan 0.000 0.462 180 P HA -0.089 nan 4.420 nan 0.000 0.218 180 P C -0.345 176.798 177.300 -0.263 0.000 1.149 180 P CA 1.319 64.301 63.100 -0.197 0.000 0.817 180 P CB 0.316 31.943 31.700 -0.122 0.000 0.785 181 K N -3.094 117.126 120.400 -0.299 0.000 2.578 181 K HA 0.282 4.602 4.320 -0.000 0.000 0.269 181 K C -1.550 174.894 176.600 -0.260 0.000 0.941 181 K CA -0.928 55.179 56.287 -0.300 0.000 0.847 181 K CB 0.314 32.731 32.500 -0.139 0.000 1.397 181 K HN -0.191 nan 8.250 nan 0.000 0.422 182 W N 2.145 123.409 121.300 -0.060 0.000 2.190 182 W HA 0.174 4.834 4.660 0.000 0.000 0.330 182 W C 0.517 176.990 176.519 -0.076 0.000 1.299 182 W CA -0.500 56.809 57.345 -0.060 0.000 1.215 182 W CB 0.602 30.058 29.460 -0.007 0.000 1.147 182 W HN 0.332 nan 8.180 nan 0.000 0.563 183 E N 0.596 120.885 120.200 0.147 0.000 2.373 183 E HA -0.004 4.346 4.350 -0.000 0.000 0.263 183 E C 1.027 177.718 176.600 0.151 0.000 1.073 183 E CA 0.258 56.698 56.400 0.067 0.000 0.894 183 E CB 1.439 31.116 29.700 -0.040 0.000 1.008 183 E HN 0.500 nan 8.360 nan 0.000 0.420 184 S N 0.938 116.707 115.700 0.116 0.000 2.503 184 S HA -0.010 4.460 4.470 -0.000 0.000 0.215 184 S C 0.540 175.198 174.600 0.096 0.000 1.003 184 S CA 0.051 58.311 58.200 0.100 0.000 0.910 184 S CB -0.003 63.236 63.200 0.065 0.000 0.790 184 S HN 0.560 nan 8.310 nan 0.000 0.514 185 N N -0.488 118.277 118.700 0.108 0.000 3.106 185 N HA 0.522 5.262 4.740 -0.000 0.000 0.253 185 N C -1.976 173.577 175.510 0.073 0.000 1.506 185 N CA -0.842 52.251 53.050 0.071 0.000 0.876 185 N CB 1.461 39.955 38.487 0.011 0.000 1.452 185 N HN 0.058 nan 8.380 nan 0.000 0.542 186 V N -0.741 119.100 119.914 -0.121 0.000 2.735 186 V HA 0.794 4.914 4.120 -0.000 0.000 0.310 186 V C -1.193 174.506 176.094 -0.659 0.000 1.061 186 V CA -0.144 61.937 62.300 -0.364 0.000 0.913 186 V CB 1.902 33.416 31.823 -0.515 0.000 1.005 186 V HN 0.902 nan 8.190 nan 0.000 0.428 187 T N 6.490 120.660 114.554 -0.639 0.000 2.881 187 T HA 0.545 4.895 4.350 -0.000 0.000 0.291 187 T C -1.318 173.101 174.700 -0.468 0.000 0.990 187 T CA -0.250 61.549 62.100 -0.502 0.000 0.976 187 T CB 0.747 69.498 68.868 -0.195 0.000 0.970 187 T HN 0.645 nan 8.240 nan 0.000 0.438 188 W N 2.461 123.725 121.300 -0.059 0.000 2.666 188 W HA 0.632 5.292 4.660 -0.000 0.000 0.334 188 W C -0.001 176.506 176.519 -0.020 0.000 1.051 188 W CA -0.817 56.505 57.345 -0.037 0.000 1.224 188 W CB 1.571 30.997 29.460 -0.057 0.000 1.405 188 W HN 0.554 nan 8.180 nan 0.000 0.513 189 Q N 1.792 121.734 119.800 0.237 0.000 2.359 189 Q HA 0.444 4.784 4.340 -0.000 0.000 0.274 189 Q C -1.266 174.809 176.000 0.125 0.000 1.074 189 Q CA -0.327 55.562 55.803 0.143 0.000 0.810 189 Q CB 2.827 31.621 28.738 0.094 0.000 1.342 189 Q HN 0.580 nan 8.270 nan 0.000 0.427 190 Q N 1.635 121.492 119.800 0.096 0.000 2.377 190 Q HA 0.212 4.552 4.340 -0.000 0.000 0.279 190 Q C -1.905 174.130 176.000 0.059 0.000 1.049 190 Q CA -0.877 54.973 55.803 0.078 0.000 0.825 190 Q CB 2.147 30.933 28.738 0.079 0.000 1.401 190 Q HN 0.705 nan 8.270 nan 0.000 0.404 191 D N 2.136 122.567 120.400 0.052 0.000 2.325 191 D HA 0.209 4.849 4.640 -0.000 0.000 0.251 191 D C 0.160 176.488 176.300 0.046 0.000 1.196 191 D CA -0.201 53.823 54.000 0.040 0.000 0.866 191 D CB 0.486 41.306 40.800 0.033 0.000 1.101 191 D HN 0.566 nan 8.370 nan 0.000 0.476 192 I N 0.695 121.288 120.570 0.038 0.000 3.762 192 I HA 0.209 4.379 4.170 -0.000 0.000 0.333 192 I C 0.913 177.052 176.117 0.037 0.000 1.566 192 I CA -0.609 60.715 61.300 0.040 0.000 1.129 192 I CB 0.313 38.328 38.000 0.024 0.000 1.218 192 I HN 0.076 nan 8.210 nan 0.000 0.456 193 T N 1.047 115.620 114.554 0.033 0.000 2.653 193 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 193 T C 1.331 176.063 174.700 0.053 0.000 1.035 193 T CA 2.348 64.465 62.100 0.028 0.000 1.154 193 T CB -0.324 68.540 68.868 -0.007 0.000 0.862 193 T HN 0.488 nan 8.240 nan 0.000 0.441 194 D N 0.987 121.419 120.400 0.053 0.000 2.265 194 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 194 D C 1.517 177.835 176.300 0.031 0.000 0.977 194 D CA 0.692 54.729 54.000 0.061 0.000 0.871 194 D CB -0.215 40.645 40.800 0.101 0.000 0.925 194 D HN 0.381 nan 8.370 nan 0.000 0.485 195 L N 0.005 121.229 121.223 0.002 0.000 2.629 195 L HA 0.060 4.400 4.340 -0.000 0.000 0.230 195 L C 1.702 178.534 176.870 -0.063 0.000 1.151 195 L CA -0.276 54.505 54.840 -0.098 0.000 0.924 195 L CB -0.256 41.711 42.059 -0.154 0.000 1.137 195 L HN -0.035 nan 8.230 nan 0.000 0.457 196 Y N 2.483 122.725 120.300 -0.097 0.000 2.193 196 Y HA -0.178 4.371 4.550 -0.000 0.000 0.285 196 Y C -0.648 175.201 175.900 -0.085 0.000 1.166 196 Y CA 1.586 59.637 58.100 -0.082 0.000 1.181 196 Y CB -0.922 37.498 38.460 -0.067 0.000 0.976 196 Y HN 0.195 nan 8.280 nan 0.000 0.520 197 P HA -0.131 nan 4.420 nan 0.000 0.221 197 P C 1.323 178.466 177.300 -0.261 0.000 1.150 197 P CA 1.521 64.512 63.100 -0.181 0.000 0.800 197 P CB -0.082 31.552 31.700 -0.111 0.000 0.787 198 L N -1.831 119.238 121.223 -0.257 0.000 2.552 198 L HA 0.027 4.366 4.340 -0.000 0.000 0.227 198 L C 1.792 178.521 176.870 -0.235 0.000 1.146 198 L CA 0.699 55.397 54.840 -0.237 0.000 0.858 198 L CB -0.395 41.521 42.059 -0.238 0.000 0.969 198 L HN 0.031 nan 8.230 nan 0.000 0.451 199 L N -1.593 119.444 121.223 -0.310 0.000 2.609 199 L HA 0.158 4.498 4.340 -0.000 0.000 0.230 199 L C 1.138 177.795 176.870 -0.356 0.000 1.064 199 L CA -0.098 54.562 54.840 -0.301 0.000 0.873 199 L CB 0.228 42.127 42.059 -0.267 0.000 1.139 199 L HN 0.131 nan 8.230 nan 0.000 0.490 200 E N 0.890 120.773 120.200 -0.528 0.000 2.437 200 E HA 0.245 4.595 4.350 -0.000 0.000 0.263 200 E C 0.845 177.313 176.600 -0.219 0.000 1.030 200 E CA 0.844 56.989 56.400 -0.425 0.000 0.934 200 E CB 0.518 29.951 29.700 -0.444 0.000 0.943 200 E HN 0.242 nan 8.360 nan 0.000 0.444 201 G N 3.542 112.255 108.800 -0.144 0.000 2.564 201 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.273 201 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.273 201 G C -0.640 174.179 174.900 -0.135 0.000 1.242 201 G CA 0.186 45.219 45.100 -0.111 0.000 0.951 201 G HN 0.675 nan 8.290 nan 0.000 0.564 202 E N 0.877 121.000 120.200 -0.129 0.000 2.259 202 E HA 0.554 4.904 4.350 -0.000 0.000 0.281 202 E C 0.361 176.842 176.600 -0.199 0.000 1.027 202 E CA 0.245 56.540 56.400 -0.175 0.000 0.838 202 E CB 1.377 30.985 29.700 -0.154 0.000 1.066 202 E HN 1.112 nan 8.360 nan 0.000 0.401 203 A N 3.197 125.845 122.820 -0.286 0.000 2.594 203 A HA 0.524 4.844 4.320 -0.000 0.000 0.295 203 A C -1.895 175.473 177.584 -0.360 0.000 1.071 203 A CA -0.688 51.208 52.037 -0.235 0.000 0.685 203 A CB 0.868 19.766 19.000 -0.169 0.000 1.285 203 A HN 0.553 nan 8.150 nan 0.000 0.405 204 Y N 0.634 120.887 120.300 -0.079 0.000 2.342 204 Y HA 0.520 5.070 4.550 -0.000 0.000 0.338 204 Y C 0.169 175.998 175.900 -0.119 0.000 0.965 204 Y CA -0.402 57.656 58.100 -0.069 0.000 1.159 204 Y CB 1.867 40.305 38.460 -0.037 0.000 1.157 204 Y HN 0.421 nan 8.280 nan 0.000 0.486 205 V N 3.020 122.888 119.914 -0.077 0.000 2.581 205 V HA 0.923 5.043 4.120 -0.000 0.000 0.303 205 V C 0.227 176.135 176.094 -0.310 0.000 1.041 205 V CA -0.504 61.649 62.300 -0.245 0.000 0.907 205 V CB 1.687 33.355 31.823 -0.259 0.000 0.994 205 V HN 0.921 nan 8.190 nan 0.000 0.442 206 G N 3.194 111.522 108.800 -0.787 0.000 2.682 206 G HA2 0.777 4.737 3.960 -0.000 0.000 0.290 206 G HA3 0.777 4.737 3.960 -0.000 0.000 0.290 206 G C -1.811 172.739 174.900 -0.582 0.000 1.425 206 G CA -0.576 44.115 45.100 -0.681 0.000 0.807 206 G HN 0.550 nan 8.290 nan 0.000 0.482 207 I N 0.288 120.816 120.570 -0.070 0.000 2.533 207 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 207 I C -1.598 174.739 176.117 0.368 0.000 1.056 207 I CA -0.896 60.521 61.300 0.194 0.000 1.057 207 I CB 2.502 40.576 38.000 0.124 0.000 1.240 207 I HN 0.538 nan 8.210 nan 0.000 0.423 208 Y N 7.616 128.097 120.300 0.302 0.000 2.376 208 Y HA 0.721 5.271 4.550 -0.000 0.000 0.340 208 Y C -1.333 174.523 175.900 -0.074 0.000 0.965 208 Y CA -1.165 57.021 58.100 0.144 0.000 1.078 208 Y CB 1.179 39.777 38.460 0.229 0.000 1.193 208 Y HN 0.335 nan 8.280 nan 0.000 0.452 209 I N 5.232 125.506 120.570 -0.494 0.000 2.498 209 I HA 0.200 4.369 4.170 -0.000 0.000 0.290 209 I C -0.763 174.834 176.117 -0.867 0.000 1.032 209 I CA -0.947 59.926 61.300 -0.711 0.000 1.073 209 I CB 1.951 39.722 38.000 -0.380 0.000 1.251 209 I HN 0.533 nan 8.210 nan 0.000 0.426 210 D N 4.307 124.144 120.400 -0.937 0.000 2.671 210 D HA 0.023 4.663 4.640 -0.000 0.000 0.228 210 D C -0.062 175.947 176.300 -0.486 0.000 1.102 210 D CA 0.358 53.933 54.000 -0.708 0.000 1.044 210 D CB 0.121 40.633 40.800 -0.481 0.000 1.113 210 D HN 0.417 nan 8.370 nan 0.000 0.480 211 T N 0.914 115.207 114.554 -0.435 0.000 2.824 211 T HA 0.385 4.735 4.350 -0.000 0.000 0.280 211 T C -0.023 174.469 174.700 -0.346 0.000 0.995 211 T CA -0.615 61.391 62.100 -0.155 0.000 1.009 211 T CB 0.542 69.530 68.868 0.201 0.000 0.955 211 T HN 0.355 nan 8.240 nan 0.000 0.452 212 W N 3.230 124.580 121.300 0.084 0.000 2.693 212 W HA 0.261 4.921 4.660 -0.000 0.000 0.415 212 W C 0.640 177.261 176.519 0.169 0.000 0.932 212 W CA -0.818 56.516 57.345 -0.017 0.000 2.200 212 W CB 0.524 29.888 29.460 -0.161 0.000 1.188 212 W HN 0.713 nan 8.180 nan 0.000 0.665 213 T N -3.800 110.983 114.554 0.381 0.000 2.885 213 T HA 0.286 4.636 4.350 -0.000 0.000 0.285 213 T C 0.885 175.745 174.700 0.268 0.000 1.019 213 T CA -0.416 61.870 62.100 0.310 0.000 1.010 213 T CB 2.059 71.049 68.868 0.203 0.000 1.022 213 T HN -0.167 nan 8.240 nan 0.000 0.466 214 S N 0.525 116.347 115.700 0.203 0.000 2.402 214 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 214 S C 1.558 176.197 174.600 0.065 0.000 1.021 214 S CA 1.514 59.785 58.200 0.118 0.000 0.974 214 S CB -0.553 62.688 63.200 0.069 0.000 0.800 214 S HN 0.787 nan 8.310 nan 0.000 0.484 215 E N 0.780 120.998 120.200 0.030 0.000 2.015 215 E HA 0.248 4.598 4.350 -0.000 0.000 0.191 215 E C 1.618 178.185 176.600 -0.056 0.000 0.991 215 E CA 0.823 57.195 56.400 -0.046 0.000 0.802 215 E CB -0.875 28.746 29.700 -0.131 0.000 0.759 215 E HN 0.580 nan 8.360 nan 0.000 0.447 216 G N -0.736 108.016 108.800 -0.081 0.000 2.547 216 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.271 216 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.271 216 G C -0.612 174.090 174.900 -0.330 0.000 1.209 216 G CA 0.321 45.374 45.100 -0.079 0.000 0.959 216 G HN 0.190 nan 8.290 nan 0.000 0.563 217 Y N -1.637 118.701 120.300 0.062 0.000 2.609 217 Y HA 0.722 5.272 4.550 -0.000 0.000 0.342 217 Y C 0.021 175.951 175.900 0.049 0.000 1.058 217 Y CA -0.856 57.281 58.100 0.061 0.000 1.055 217 Y CB 1.976 40.484 38.460 0.079 0.000 1.292 217 Y HN 0.683 nan 8.280 nan 0.000 0.476 218 L N 3.063 124.412 121.223 0.209 0.000 2.333 218 L HA 0.860 5.200 4.340 -0.000 0.000 0.280 218 L C -0.970 175.958 176.870 0.097 0.000 1.004 218 L CA -0.717 54.196 54.840 0.122 0.000 0.820 218 L CB 1.416 43.527 42.059 0.087 0.000 1.247 218 L HN 0.506 nan 8.230 nan 0.000 0.416 219 V N 1.718 121.670 119.914 0.064 0.000 2.962 219 V HA 0.767 4.887 4.120 -0.000 0.000 0.313 219 V C -0.964 175.168 176.094 0.064 0.000 1.099 219 V CA -0.660 61.662 62.300 0.038 0.000 0.971 219 V CB 2.227 34.059 31.823 0.016 0.000 1.028 219 V HN 0.793 nan 8.190 nan 0.000 0.430 220 N N 1.261 119.998 118.700 0.061 0.000 2.272 220 N HA 0.922 5.662 4.740 -0.000 0.000 0.305 220 N C -0.830 174.746 175.510 0.110 0.000 1.103 220 N CA 0.073 53.182 53.050 0.097 0.000 0.791 220 N CB 2.110 40.629 38.487 0.053 0.000 1.356 220 N HN 1.330 nan 8.380 nan 0.000 0.486 221 A N 0.970 123.867 122.820 0.128 0.000 2.402 221 A HA 0.552 4.872 4.320 -0.000 0.000 0.291 221 A C -1.729 175.823 177.584 -0.053 0.000 1.051 221 A CA -0.734 51.340 52.037 0.061 0.000 0.716 221 A CB 0.856 19.941 19.000 0.142 0.000 1.223 221 A HN 0.506 nan 8.150 nan 0.000 0.425 222 D N 1.851 122.222 120.400 -0.048 0.000 2.375 222 D HA 0.532 5.172 4.640 -0.000 0.000 0.247 222 D C -0.676 175.565 176.300 -0.098 0.000 1.061 222 D CA 0.101 54.038 54.000 -0.105 0.000 0.834 222 D CB 1.916 42.713 40.800 -0.006 0.000 1.247 222 D HN 0.455 nan 8.370 nan 0.000 0.489 223 I N 1.990 122.466 120.570 -0.157 0.000 2.362 223 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 223 I C -0.351 175.720 176.117 -0.077 0.000 0.994 223 I CA -0.574 60.666 61.300 -0.101 0.000 1.158 223 I CB 1.426 39.355 38.000 -0.119 0.000 1.315 223 I HN 0.024 nan 8.210 nan 0.000 0.451 224 D N 6.050 126.445 120.400 -0.008 0.000 2.498 224 D HA 0.462 5.102 4.640 -0.000 0.000 0.247 224 D C -0.883 175.430 176.300 0.021 0.000 1.070 224 D CA -0.218 53.806 54.000 0.040 0.000 0.842 224 D CB 3.206 44.060 40.800 0.089 0.000 1.361 224 D HN 0.051 nan 8.370 nan 0.000 0.484 225 V N 2.537 122.467 119.914 0.027 0.000 2.487 225 V HA 0.301 4.420 4.120 -0.000 0.000 0.298 225 V C 0.161 176.235 176.094 -0.034 0.000 1.028 225 V CA -0.813 61.472 62.300 -0.025 0.000 0.860 225 V CB 2.112 33.918 31.823 -0.028 0.000 0.991 225 V HN 0.241 nan 8.190 nan 0.000 0.427 226 K N 3.530 123.885 120.400 -0.075 0.000 2.240 226 K HA 0.425 4.745 4.320 -0.000 0.000 0.271 226 K C -0.313 176.217 176.600 -0.117 0.000 1.018 226 K CA -0.290 55.961 56.287 -0.060 0.000 0.874 226 K CB 1.960 34.436 32.500 -0.040 0.000 1.098 226 K HN 0.846 nan 8.250 nan 0.000 0.458 227 E N 1.703 121.861 120.200 -0.070 0.000 2.266 227 E HA 0.091 4.441 4.350 -0.000 0.000 0.277 227 E C -0.634 175.946 176.600 -0.034 0.000 1.018 227 E CA -0.271 56.087 56.400 -0.071 0.000 0.840 227 E CB 1.243 30.989 29.700 0.076 0.000 1.082 227 E HN 0.427 nan 8.360 nan 0.000 0.395 228 S N 2.676 118.349 115.700 -0.046 0.000 2.558 228 S HA 0.026 4.496 4.470 -0.000 0.000 0.288 228 S C 0.843 175.443 174.600 -0.001 0.000 1.318 228 S CA -0.252 57.933 58.200 -0.026 0.000 1.056 228 S CB 0.407 63.588 63.200 -0.032 0.000 0.853 228 S HN 0.477 nan 8.310 nan 0.000 0.505 229 R N 3.199 123.699 120.500 -0.000 0.000 2.320 229 R HA 0.222 4.562 4.340 -0.000 0.000 0.211 229 R C -0.381 175.923 176.300 0.006 0.000 0.931 229 R CA 0.129 56.233 56.100 0.007 0.000 1.071 229 R CB -0.607 29.696 30.300 0.005 0.000 1.025 229 R HN 0.533 nan 8.270 nan 0.000 0.495 230 L N 0.513 121.738 121.223 0.003 0.000 2.265 230 L HA 0.310 4.650 4.340 -0.000 0.000 0.289 230 L C 1.329 178.203 176.870 0.007 0.000 1.033 230 L CA -0.451 54.391 54.840 0.003 0.000 0.814 230 L CB 1.702 43.760 42.059 -0.001 0.000 1.203 230 L HN -0.022 nan 8.230 nan 0.000 0.423 231 A N 2.066 124.891 122.820 0.008 0.000 2.178 231 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 231 A C 1.749 179.338 177.584 0.009 0.000 1.157 231 A CA 1.527 53.570 52.037 0.010 0.000 0.689 231 A CB -0.761 18.245 19.000 0.009 0.000 0.787 231 A HN 0.954 nan 8.150 nan 0.000 0.465 232 C N -2.619 116.684 119.300 0.006 0.000 3.038 232 C HA 0.344 4.804 4.460 -0.000 0.000 0.279 232 C C 0.552 175.544 174.990 0.002 0.000 1.276 232 C CA -0.418 58.603 59.018 0.005 0.000 1.697 232 C CB -1.031 26.711 27.740 0.004 0.000 2.032 232 C HN 0.463 nan 8.230 nan 0.000 0.636 233 D N 2.270 122.670 120.400 -0.001 0.000 2.453 233 D HA 0.266 4.905 4.640 -0.000 0.000 0.223 233 D C 0.055 176.349 176.300 -0.011 0.000 1.183 233 D CA 0.425 54.421 54.000 -0.008 0.000 0.933 233 D CB 0.817 41.609 40.800 -0.014 0.000 1.038 233 D HN 0.265 nan 8.370 nan 0.000 0.513 234 V N 4.835 124.745 119.914 -0.007 0.000 2.686 234 V HA 0.194 4.314 4.120 -0.000 0.000 0.295 234 V C 0.031 176.112 176.094 -0.022 0.000 1.055 234 V CA -0.776 61.521 62.300 -0.005 0.000 1.050 234 V CB 1.108 32.934 31.823 0.005 0.000 0.984 234 V HN 0.483 nan 8.190 nan 0.000 0.482 235 L N 10.407 131.612 121.223 -0.030 0.000 2.477 235 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 235 L C -1.964 174.887 176.870 -0.032 0.000 1.157 235 L CA -0.657 54.142 54.840 -0.069 0.000 0.889 235 L CB 0.403 42.409 42.059 -0.089 0.000 1.158 235 L HN 0.583 nan 8.230 nan 0.000 0.473 236 P HA 0.220 nan 4.420 nan 0.000 0.276 236 P C -1.014 176.305 177.300 0.032 0.000 1.230 236 P CA -0.399 62.706 63.100 0.009 0.000 0.776 236 P CB 0.479 32.186 31.700 0.012 0.000 0.888 237 K N 3.829 124.266 120.400 0.061 0.000 2.402 237 K HA 0.161 4.481 4.320 -0.000 0.000 0.285 237 K C 0.405 177.069 176.600 0.106 0.000 1.054 237 K CA 0.053 56.393 56.287 0.088 0.000 1.001 237 K CB -0.294 32.260 32.500 0.091 0.000 0.946 237 K HN 0.523 nan 8.250 nan 0.000 0.473 238 R N 0.468 121.029 120.500 0.102 0.000 2.888 238 R HA 0.623 4.963 4.340 -0.000 0.000 0.266 238 R C -1.224 175.094 176.300 0.029 0.000 1.020 238 R CA -1.020 55.125 56.100 0.076 0.000 0.963 238 R CB 1.952 32.288 30.300 0.061 0.000 1.197 238 R HN 0.912 nan 8.270 nan 0.000 0.481 239 H N -0.202 118.706 119.070 -0.270 0.000 2.806 239 H HA 0.487 5.043 4.556 -0.000 0.000 0.367 239 H C -1.623 173.370 175.328 -0.560 0.000 1.136 239 H CA -0.553 55.210 56.048 -0.476 0.000 1.178 239 H CB 1.689 30.970 29.762 -0.803 0.000 1.718 239 H HN 0.189 nan 8.280 nan 0.000 0.540 240 V N 3.925 123.274 119.914 -0.941 0.000 2.495 240 V HA 0.272 4.391 4.120 -0.000 0.000 0.298 240 V C -0.453 175.112 176.094 -0.882 0.000 1.031 240 V CA -0.751 61.126 62.300 -0.704 0.000 0.871 240 V CB 1.461 32.986 31.823 -0.496 0.000 0.988 240 V HN 0.788 nan 8.190 nan 0.000 0.432 241 E N 6.796 126.694 120.200 -0.504 0.000 2.101 241 E HA 0.471 4.821 4.350 -0.000 0.000 0.260 241 E C -2.824 173.678 176.600 -0.162 0.000 0.897 241 E CA -2.232 54.010 56.400 -0.264 0.000 0.744 241 E CB 1.772 31.426 29.700 -0.077 0.000 1.140 241 E HN 0.363 nan 8.360 nan 0.000 0.419 242 P HA 0.125 nan 4.420 nan 0.000 0.276 242 P C -0.740 176.509 177.300 -0.084 0.000 1.253 242 P CA 0.114 63.152 63.100 -0.103 0.000 0.766 242 P CB 0.589 32.200 31.700 -0.148 0.000 0.845 246 T N -1.017 113.599 114.554 0.104 0.000 3.144 246 T HA 0.185 4.535 4.350 -0.000 0.000 0.249 246 T C 0.716 175.418 174.700 0.002 0.000 1.089 246 T CA 0.051 62.205 62.100 0.091 0.000 0.989 246 T CB -0.084 68.924 68.868 0.233 0.000 0.992 246 T HN 0.090 nan 8.240 nan 0.000 0.540 247 V N 3.542 123.359 119.914 -0.161 0.000 2.585 247 V HA 0.127 4.247 4.120 -0.000 0.000 0.296 247 V C 0.360 176.090 176.094 -0.607 0.000 1.035 247 V CA -0.703 61.293 62.300 -0.506 0.000 1.084 247 V CB -0.679 30.624 31.823 -0.866 0.000 0.953 247 V HN 0.680 nan 8.190 nan 0.000 0.483 248 Y N 4.657 124.700 120.300 -0.427 0.000 2.667 248 Y HA 0.557 5.107 4.550 -0.000 0.000 0.340 248 Y C -0.072 175.568 175.900 -0.434 0.000 1.303 248 Y CA -1.465 56.422 58.100 -0.354 0.000 1.769 248 Y CB -1.242 37.014 38.460 -0.340 0.000 1.804 248 Y HN 0.477 nan 8.280 nan 0.000 0.451 252 Q N 0.572 120.394 119.800 0.037 0.000 2.387 252 Q HA 0.704 5.044 4.340 -0.000 0.000 0.273 252 Q C -0.012 175.923 176.000 -0.109 0.000 1.089 252 Q CA -0.750 55.033 55.803 -0.033 0.000 0.824 252 Q CB 2.358 31.069 28.738 -0.046 0.000 1.367 252 Q HN 0.365 nan 8.270 nan 0.000 0.443 253 S N -0.199 115.409 115.700 -0.154 0.000 2.745 253 S HA 0.472 4.942 4.470 -0.000 0.000 0.292 253 S C -0.643 173.758 174.600 -0.331 0.000 1.133 253 S CA -0.704 57.329 58.200 -0.278 0.000 0.998 253 S CB 0.367 63.472 63.200 -0.157 0.000 1.087 253 S HN 0.422 nan 8.310 nan 0.000 0.551 254 Y N 2.425 122.504 120.300 -0.369 0.000 2.632 254 Y HA 0.248 4.798 4.550 -0.000 0.000 0.329 254 Y C -1.813 173.997 175.900 -0.148 0.000 1.174 254 Y CA -1.427 56.395 58.100 -0.464 0.000 1.469 254 Y CB 0.043 38.201 38.460 -0.503 0.000 1.242 254 Y HN 0.438 nan 8.280 nan 0.000 0.540 255 P HA 0.066 nan 4.420 nan 0.000 0.256 255 P C -0.414 177.071 177.300 0.308 0.000 1.689 255 P CA -0.235 62.977 63.100 0.187 0.000 1.124 255 P CB 0.375 32.223 31.700 0.246 0.000 1.766 256 D N 1.659 122.185 120.400 0.210 0.000 2.402 256 D HA -0.023 4.617 4.640 -0.000 0.000 0.216 256 D C 1.360 177.739 176.300 0.132 0.000 1.128 256 D CA -0.487 53.666 54.000 0.255 0.000 0.833 256 D CB -0.389 40.533 40.800 0.203 0.000 0.971 256 D HN 0.255 nan 8.370 nan 0.000 0.503 257 I N -0.227 120.317 120.570 -0.043 0.000 2.315 257 I HA -0.282 3.887 4.170 -0.000 0.000 0.251 257 I C 1.186 177.210 176.117 -0.156 0.000 1.125 257 I CA 1.101 62.301 61.300 -0.166 0.000 1.392 257 I CB -0.140 37.672 38.000 -0.313 0.000 1.065 257 I HN -0.208 nan 8.210 nan 0.000 0.424 258 F N 1.240 121.236 119.950 0.078 0.000 2.408 258 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 258 F C 2.507 178.311 175.800 0.007 0.000 1.090 258 F CA 0.975 58.986 58.000 0.017 0.000 1.427 258 F CB -1.019 37.958 39.000 -0.037 0.000 1.070 258 F HN 0.122 nan 8.300 nan 0.000 0.549 259 A N -0.106 122.828 122.820 0.190 0.000 2.067 259 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 259 A C 2.226 179.855 177.584 0.075 0.000 1.158 259 A CA 1.230 53.346 52.037 0.131 0.000 0.661 259 A CB -0.335 18.747 19.000 0.137 0.000 0.801 259 A HN 0.373 nan 8.150 nan 0.000 0.452 260 R N -1.508 119.023 120.500 0.053 0.000 2.310 260 R HA 0.184 4.524 4.340 -0.000 0.000 0.199 260 R C 0.437 176.749 176.300 0.019 0.000 0.891 260 R CA 0.500 56.617 56.100 0.027 0.000 1.060 260 R CB 0.476 30.783 30.300 0.013 0.000 1.188 260 R HN 0.628 nan 8.270 nan 0.000 0.607 261 R N 0.281 120.791 120.500 0.017 0.000 2.734 261 R HA 0.313 4.653 4.340 -0.000 0.000 0.271 261 R C -1.805 174.520 176.300 0.042 0.000 1.021 261 R CA -0.909 55.200 56.100 0.014 0.000 0.893 261 R CB 0.993 31.288 30.300 -0.009 0.000 1.244 261 R HN -0.282 nan 8.270 nan 0.000 0.464 262 D N 0.825 121.255 120.400 0.050 0.000 2.329 262 D HA 0.348 4.987 4.640 -0.000 0.000 0.246 262 D C -0.396 175.940 176.300 0.061 0.000 1.111 262 D CA -0.263 53.791 54.000 0.091 0.000 0.941 262 D CB 1.685 42.511 40.800 0.042 0.000 1.169 262 D HN 0.252 nan 8.370 nan 0.000 0.441 263 V N 1.364 121.347 119.914 0.114 0.000 2.448 263 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 263 V C 0.002 176.150 176.094 0.089 0.000 1.025 263 V CA -0.462 61.883 62.300 0.074 0.000 0.859 263 V CB 1.615 33.471 31.823 0.056 0.000 0.988 263 V HN 0.467 nan 8.190 nan 0.000 0.431 264 S N 2.447 118.199 115.700 0.086 0.000 2.600 264 S HA 0.842 5.311 4.470 -0.000 0.000 0.300 264 S C -0.341 174.368 174.600 0.183 0.000 1.087 264 S CA -0.640 57.629 58.200 0.115 0.000 0.965 264 S CB 2.218 65.468 63.200 0.084 0.000 1.089 264 S HN 0.855 nan 8.310 nan 0.000 0.496 265 T N 0.897 115.616 114.554 0.275 0.000 2.932 265 T HA 0.431 4.781 4.350 -0.000 0.000 0.318 265 T C -2.055 172.864 174.700 0.364 0.000 1.265 265 T CA -0.708 61.568 62.100 0.294 0.000 1.036 265 T CB 1.140 70.199 68.868 0.318 0.000 1.209 265 T HN 0.450 nan 8.240 nan 0.000 0.484 266 D N 2.280 122.847 120.400 0.279 0.000 2.294 266 D HA 0.696 5.336 4.640 -0.000 0.000 0.250 266 D C -0.328 176.193 176.300 0.368 0.000 1.058 266 D CA 0.177 54.319 54.000 0.238 0.000 0.950 266 D CB 1.036 41.898 40.800 0.103 0.000 1.158 266 D HN 0.541 nan 8.370 nan 0.000 0.453 267 F N -2.511 117.545 119.950 0.175 0.000 2.678 267 F HA 0.499 5.026 4.527 -0.000 0.000 0.308 267 F C -0.918 175.001 175.800 0.198 0.000 1.118 267 F CA -1.001 57.110 58.000 0.185 0.000 0.959 267 F CB 0.923 40.045 39.000 0.203 0.000 1.305 267 F HN -0.034 nan 8.300 nan 0.000 0.443 268 T N 2.220 116.965 114.554 0.318 0.000 2.829 268 T HA 0.656 5.006 4.350 -0.000 0.000 0.282 268 T C -0.809 174.069 174.700 0.297 0.000 0.990 268 T CA -0.647 61.571 62.100 0.196 0.000 1.028 268 T CB 1.690 70.650 68.868 0.153 0.000 0.951 268 T HN 0.579 nan 8.240 nan 0.000 0.460 269 V N 6.155 126.159 119.914 0.150 0.000 2.409 269 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 269 V C -2.044 174.004 176.094 -0.076 0.000 1.020 269 V CA -2.010 60.268 62.300 -0.038 0.000 0.848 269 V CB 1.507 33.227 31.823 -0.173 0.000 0.990 269 V HN 0.737 nan 8.190 nan 0.000 0.430 270 P HA 0.227 nan 4.420 nan 0.000 0.276 270 P C -0.646 176.586 177.300 -0.112 0.000 1.244 270 P CA -0.689 62.375 63.100 -0.060 0.000 0.801 270 P CB 0.959 32.660 31.700 0.001 0.000 1.006 271 K N 0.695 121.058 120.400 -0.061 0.000 2.448 271 K HA 0.178 4.498 4.320 -0.000 0.000 0.278 271 K C 1.283 177.842 176.600 -0.067 0.000 1.009 271 K CA 1.321 57.571 56.287 -0.061 0.000 0.995 271 K CB -0.631 31.851 32.500 -0.031 0.000 0.917 271 K HN 0.853 nan 8.250 nan 0.000 0.481 272 G N 1.927 110.678 108.800 -0.080 0.000 2.175 272 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 272 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 272 G C 0.202 175.047 174.900 -0.092 0.000 0.982 272 G CA 0.251 45.315 45.100 -0.060 0.000 0.641 272 G HN 0.893 nan 8.290 nan 0.000 0.527 273 A N 0.542 123.227 122.820 -0.225 0.000 2.522 273 A HA 0.532 4.852 4.320 -0.000 0.000 0.256 273 A C 0.562 178.007 177.584 -0.233 0.000 1.086 273 A CA 1.135 52.925 52.037 -0.412 0.000 0.763 273 A CB 0.229 18.574 19.000 -1.093 0.000 1.024 273 A HN 0.833 nan 8.150 nan 0.000 0.502 274 K N 2.202 122.571 120.400 -0.052 0.000 2.259 274 K HA 0.433 4.753 4.320 -0.000 0.000 0.249 274 K C 0.190 176.839 176.600 0.082 0.000 0.942 274 K CA -0.487 55.804 56.287 0.007 0.000 0.816 274 K CB 1.414 33.933 32.500 0.032 0.000 1.155 274 K HN 1.132 nan 8.250 nan 0.000 0.428 275 N N 0.954 119.688 118.700 0.056 0.000 2.708 275 N HA -0.184 4.556 4.740 -0.000 0.000 0.255 275 N C -0.723 174.869 175.510 0.137 0.000 1.046 275 N CA 0.293 53.392 53.050 0.081 0.000 0.715 275 N CB -1.588 36.950 38.487 0.084 0.000 0.895 275 N HN 0.718 nan 8.380 nan 0.000 0.545 276 I N 1.062 121.702 120.570 0.117 0.000 2.533 276 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 276 I C 0.943 177.135 176.117 0.126 0.000 1.109 276 I CA 0.347 61.759 61.300 0.186 0.000 1.412 276 I CB 0.461 38.525 38.000 0.107 0.000 1.396 276 I HN 0.147 nan 8.210 nan 0.000 0.543 277 R N 5.527 126.107 120.500 0.134 0.000 2.575 277 R HA 0.533 4.873 4.340 -0.000 0.000 0.293 277 R C -1.292 175.011 176.300 0.005 0.000 0.983 277 R CA -1.011 55.123 56.100 0.056 0.000 0.887 277 R CB 2.357 32.683 30.300 0.044 0.000 1.184 277 R HN 0.397 nan 8.270 nan 0.000 0.445 278 L N 2.326 123.527 121.223 -0.036 0.000 2.307 278 L HA 0.427 4.767 4.340 -0.000 0.000 0.282 278 L C -0.850 175.923 176.870 -0.161 0.000 1.051 278 L CA 0.026 54.799 54.840 -0.111 0.000 0.804 278 L CB 0.814 42.844 42.059 -0.047 0.000 1.197 278 L HN 0.379 nan 8.230 nan 0.000 0.431 279 K N 5.093 125.279 120.400 -0.356 0.000 2.221 279 K HA 0.359 4.678 4.320 -0.000 0.000 0.258 279 K C -1.737 174.737 176.600 -0.211 0.000 0.944 279 K CA -0.531 55.518 56.287 -0.398 0.000 0.823 279 K CB 2.200 34.169 32.500 -0.885 0.000 1.113 279 K HN 0.657 nan 8.250 nan 0.000 0.431 280 Y N 2.593 122.799 120.300 -0.157 0.000 2.331 280 Y HA 0.398 4.948 4.550 -0.000 0.000 0.326 280 Y C -1.189 174.749 175.900 0.063 0.000 1.020 280 Y CA -0.783 57.316 58.100 -0.001 0.000 1.136 280 Y CB 0.948 39.467 38.460 0.097 0.000 1.157 280 Y HN 0.489 nan 8.280 nan 0.000 0.444 281 I N 8.049 128.424 120.570 -0.324 0.000 2.359 281 I HA 0.445 4.615 4.170 -0.000 0.000 0.284 281 I C -1.097 174.834 176.117 -0.311 0.000 1.018 281 I CA -0.958 60.221 61.300 -0.202 0.000 1.173 281 I CB 1.384 39.341 38.000 -0.071 0.000 1.326 281 I HN 0.405 nan 8.210 nan 0.000 0.462 282 V N 6.180 125.978 119.914 -0.193 0.000 2.656 282 V HA 0.757 4.877 4.120 -0.000 0.000 0.307 282 V C -0.355 175.797 176.094 0.097 0.000 1.051 282 V CA 0.029 62.289 62.300 -0.066 0.000 0.893 282 V CB 2.477 34.290 31.823 -0.017 0.000 0.999 282 V HN 0.828 nan 8.190 nan 0.000 0.426 283 T N 2.600 117.224 114.554 0.117 0.000 2.912 283 T HA 0.791 5.141 4.350 -0.000 0.000 0.299 283 T C -0.152 174.411 174.700 -0.228 0.000 1.052 283 T CA -0.191 61.925 62.100 0.026 0.000 0.996 283 T CB 1.545 70.367 68.868 -0.078 0.000 1.070 283 T HN 1.182 nan 8.240 nan 0.000 0.465 284 G N 1.263 109.621 108.800 -0.736 0.000 2.389 284 G HA2 0.673 4.633 3.960 -0.000 0.000 0.328 284 G HA3 0.673 4.633 3.960 -0.000 0.000 0.328 284 G C -1.009 173.076 174.900 -1.359 0.000 1.133 284 G CA -0.578 43.513 45.100 -1.681 0.000 0.891 284 G HN 0.853 nan 8.290 nan 0.000 0.485 285 H N -0.656 117.838 119.070 -0.959 0.000 2.977 285 H HA 0.631 5.187 4.556 -0.000 0.000 0.350 285 H C 0.078 175.062 175.328 -0.574 0.000 1.238 285 H CA 0.010 55.642 56.048 -0.694 0.000 1.124 285 H CB 2.437 31.615 29.762 -0.974 0.000 1.866 285 H HN 1.282 nan 8.280 nan 0.000 0.550 286 G N -0.231 108.438 108.800 -0.220 0.000 2.551 286 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.604 286 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.604 286 G C 0.379 175.167 174.900 -0.186 0.000 1.116 286 G CA -0.269 44.779 45.100 -0.087 0.000 1.285 286 G HN 0.915 nan 8.290 nan 0.000 0.586 287 G N 1.896 110.716 108.800 0.034 0.000 3.474 287 G HA2 0.484 4.444 3.960 -0.000 0.000 0.269 287 G HA3 0.484 4.444 3.960 -0.000 0.000 0.269 287 G C 0.615 175.738 174.900 0.373 0.000 1.339 287 G CA 0.270 45.464 45.100 0.156 0.000 1.258 287 G HN 1.098 nan 8.290 nan 0.000 0.560 288 H N -2.270 116.964 119.070 0.274 0.000 2.595 288 H HA 0.509 5.065 4.556 -0.000 0.000 0.346 288 H C -0.281 175.185 175.328 0.231 0.000 1.181 288 H CA -1.004 55.177 56.048 0.220 0.000 1.242 288 H CB 0.898 30.731 29.762 0.119 0.000 1.652 288 H HN -0.076 nan 8.280 nan 0.000 0.548 289 S N -0.069 115.726 115.700 0.158 0.000 2.596 289 S HA 0.257 4.727 4.470 -0.000 0.000 0.298 289 S C 1.350 175.991 174.600 0.068 0.000 1.255 289 S CA 0.956 59.168 58.200 0.020 0.000 1.083 289 S CB -1.167 62.025 63.200 -0.013 0.000 0.837 289 S HN 1.130 nan 8.310 nan 0.000 0.499 290 G N 3.305 112.120 108.800 0.025 0.000 2.175 290 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.244 290 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.244 290 G C 0.476 175.368 174.900 -0.013 0.000 0.982 290 G CA -0.004 45.124 45.100 0.046 0.000 0.641 290 G HN 1.222 nan 8.290 nan 0.000 0.527 291 G N -0.644 107.989 108.800 -0.279 0.000 2.562 291 G HA2 0.461 4.421 3.960 -0.000 0.000 0.275 291 G HA3 0.461 4.421 3.960 -0.000 0.000 0.275 291 G C 0.524 175.319 174.900 -0.175 0.000 1.196 291 G CA 0.388 45.183 45.100 -0.507 0.000 0.908 291 G HN 0.019 nan 8.290 nan 0.000 0.524 292 D N -0.836 119.480 120.400 -0.141 0.000 2.351 292 D HA -0.101 4.539 4.640 -0.000 0.000 0.216 292 D C 1.960 178.042 176.300 -0.363 0.000 0.968 292 D CA 0.715 54.640 54.000 -0.125 0.000 0.899 292 D CB 0.213 40.965 40.800 -0.080 0.000 0.907 292 D HN 0.758 nan 8.370 nan 0.000 0.514 293 E N -0.695 119.211 120.200 -0.489 0.000 2.152 293 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 293 E C 0.686 176.853 176.600 -0.721 0.000 0.983 293 E CA 0.765 56.727 56.400 -0.731 0.000 0.818 293 E CB 0.063 29.211 29.700 -0.920 0.000 0.758 293 E HN 0.187 nan 8.360 nan 0.000 0.467 294 F N 0.026 119.907 119.950 -0.115 0.000 2.661 294 F HA 0.292 4.819 4.527 -0.000 0.000 0.306 294 F C -0.218 175.716 175.800 0.224 0.000 1.094 294 F CA -0.301 57.704 58.000 0.007 0.000 1.254 294 F CB 1.278 40.246 39.000 -0.053 0.000 1.040 294 F HN -0.210 nan 8.300 nan 0.000 0.562 295 V N 0.445 120.546 119.914 0.311 0.000 2.656 295 V HA 0.298 4.418 4.120 -0.000 0.000 0.307 295 V C -0.267 175.890 176.094 0.106 0.000 1.051 295 V CA -1.176 61.225 62.300 0.169 0.000 0.893 295 V CB 2.148 34.030 31.823 0.098 0.000 0.999 295 V HN -0.003 nan 8.190 nan 0.000 0.426 296 Q N 4.120 123.774 119.800 -0.243 0.000 2.297 296 Q HA 0.346 4.686 4.340 -0.000 0.000 0.267 296 Q C -0.757 175.192 176.000 -0.085 0.000 1.006 296 Q CA -0.048 55.569 55.803 -0.310 0.000 0.896 296 Q CB 0.781 29.129 28.738 -0.651 0.000 1.186 296 Q HN 0.370 nan 8.270 nan 0.000 0.392 297 K N 2.983 123.394 120.400 0.018 0.000 2.507 297 K HA 0.299 4.619 4.320 -0.000 0.000 0.252 297 K C -0.789 175.668 176.600 -0.238 0.000 0.943 297 K CA -0.684 55.555 56.287 -0.079 0.000 0.808 297 K CB 2.145 34.635 32.500 -0.016 0.000 1.142 297 K HN 0.523 nan 8.250 nan 0.000 0.426 298 R N 2.292 122.650 120.500 -0.238 0.000 2.537 298 R HA 0.098 4.438 4.340 -0.000 0.000 0.280 298 R C -0.445 175.628 176.300 -0.378 0.000 1.058 298 R CA 0.317 56.255 56.100 -0.271 0.000 1.057 298 R CB 0.428 30.619 30.300 -0.181 0.000 0.973 298 R HN 0.537 nan 8.270 nan 0.000 0.438 299 N N 4.584 123.023 118.700 -0.435 0.000 2.417 299 N HA 0.244 4.984 4.740 -0.000 0.000 0.274 299 N C -1.253 174.095 175.510 -0.270 0.000 0.987 299 N CA -0.565 52.226 53.050 -0.431 0.000 0.912 299 N CB 1.424 39.615 38.487 -0.493 0.000 1.177 299 N HN 0.313 nan 8.380 nan 0.000 0.490 300 I N 3.779 124.206 120.570 -0.238 0.000 2.354 300 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 300 I C -0.576 175.414 176.117 -0.210 0.000 1.007 300 I CA -0.416 60.783 61.300 -0.168 0.000 1.167 300 I CB 0.984 38.908 38.000 -0.127 0.000 1.320 300 I HN 0.337 nan 8.210 nan 0.000 0.458 301 I N 5.077 125.512 120.570 -0.225 0.000 2.441 301 I HA 0.602 4.772 4.170 -0.000 0.000 0.295 301 I C 0.047 176.053 176.117 -0.186 0.000 0.994 301 I CA 0.084 61.203 61.300 -0.301 0.000 1.144 301 I CB 1.717 39.460 38.000 -0.428 0.000 1.314 301 I HN 0.437 nan 8.210 nan 0.000 0.445 302 S N 3.926 119.500 115.700 -0.210 0.000 2.569 302 S HA 0.788 5.258 4.470 -0.000 0.000 0.280 302 S C -0.901 173.723 174.600 0.040 0.000 1.111 302 S CA -0.779 57.381 58.200 -0.067 0.000 0.887 302 S CB 2.325 65.489 63.200 -0.060 0.000 1.095 302 S HN 0.253 nan 8.310 nan 0.000 0.476 303 V N 2.207 122.199 119.914 0.130 0.000 2.444 303 V HA 0.392 4.512 4.120 -0.000 0.000 0.294 303 V C -0.673 175.523 176.094 0.171 0.000 1.022 303 V CA -0.666 61.781 62.300 0.244 0.000 0.850 303 V CB 1.321 33.309 31.823 0.275 0.000 0.992 303 V HN 1.023 nan 8.190 nan 0.000 0.426 304 D N 4.187 124.697 120.400 0.184 0.000 2.751 304 D HA -0.206 4.434 4.640 -0.000 0.000 0.233 304 D C 1.348 177.690 176.300 0.070 0.000 1.149 304 D CA 1.786 55.860 54.000 0.122 0.000 0.682 304 D CB -1.124 39.764 40.800 0.146 0.000 1.068 304 D HN 1.431 nan 8.370 nan 0.000 0.429 305 G N -1.855 106.978 108.800 0.055 0.000 2.234 305 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 305 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 305 G C 0.490 175.400 174.900 0.017 0.000 0.987 305 G CA 1.244 46.358 45.100 0.025 0.000 0.625 305 G HN 1.048 nan 8.290 nan 0.000 0.532 306 K N 1.138 121.557 120.400 0.030 0.000 2.183 306 K HA 0.715 5.035 4.320 -0.000 0.000 0.274 306 K C 0.270 176.879 176.600 0.015 0.000 1.009 306 K CA -0.056 56.244 56.287 0.021 0.000 0.888 306 K CB 0.497 33.014 32.500 0.029 0.000 1.078 306 K HN 0.576 nan 8.250 nan 0.000 0.459 307 E N 1.117 121.316 120.200 -0.002 0.000 2.376 307 E HA 0.151 4.501 4.350 -0.000 0.000 0.266 307 E C 0.862 177.461 176.600 -0.002 0.000 1.009 307 E CA 0.213 56.604 56.400 -0.014 0.000 0.902 307 E CB 1.117 30.805 29.700 -0.021 0.000 0.972 307 E HN 0.538 nan 8.360 nan 0.000 0.439 308 V N 1.034 120.945 119.914 -0.005 0.000 3.572 308 V HA 0.323 4.443 4.120 -0.000 0.000 0.260 308 V C 0.307 176.387 176.094 -0.023 0.000 1.324 308 V CA -0.071 62.230 62.300 0.003 0.000 1.068 308 V CB 0.186 32.031 31.823 0.036 0.000 0.837 308 V HN 0.400 nan 8.190 nan 0.000 0.450 309 L N 1.877 123.076 121.223 -0.041 0.000 2.445 309 L HA 0.679 5.019 4.340 -0.000 0.000 0.262 309 L C -1.418 175.468 176.870 0.027 0.000 0.974 309 L CA -0.315 54.501 54.840 -0.040 0.000 0.822 309 L CB 2.357 44.355 42.059 -0.102 0.000 1.339 309 L HN 0.242 nan 8.230 nan 0.000 0.409 310 N N 3.355 122.133 118.700 0.131 0.000 2.655 310 N HA 0.491 5.230 4.740 -0.000 0.000 0.277 310 N C -1.722 173.965 175.510 0.295 0.000 1.177 310 N CA -0.201 52.939 53.050 0.149 0.000 0.882 310 N CB 1.558 40.069 38.487 0.040 0.000 1.481 310 N HN 0.447 nan 8.380 nan 0.000 0.547 311 F N 1.212 121.131 119.950 -0.053 0.000 2.807 311 F HA 0.605 5.132 4.527 -0.000 0.000 0.316 311 F C -1.779 174.020 175.800 -0.001 0.000 1.162 311 F CA -1.239 56.754 58.000 -0.012 0.000 0.910 311 F CB 0.748 39.763 39.000 0.024 0.000 1.314 311 F HN 0.078 nan 8.300 nan 0.000 0.454 312 I N 3.047 123.563 120.570 -0.091 0.000 2.306 312 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 312 I C -2.413 173.676 176.117 -0.046 0.000 1.036 312 I CA -1.889 59.305 61.300 -0.176 0.000 1.221 312 I CB 1.344 39.291 38.000 -0.089 0.000 1.385 312 I HN 0.283 nan 8.210 nan 0.000 0.472 313 P HA 0.023 nan 4.420 nan 0.000 0.271 313 P C -1.021 176.521 177.300 0.403 0.000 1.233 313 P CA 0.095 63.289 63.100 0.158 0.000 0.764 313 P CB 0.323 32.108 31.700 0.142 0.000 0.825 314 W N 4.489 125.853 121.300 0.106 0.000 3.419 314 W HA 0.333 4.993 4.660 -0.000 0.000 0.298 314 W C -1.562 174.992 176.519 0.059 0.000 1.260 314 W CA -0.623 56.752 57.345 0.051 0.000 1.199 314 W CB 2.055 31.543 29.460 0.047 0.000 1.349 314 W HN 0.203 nan 8.180 nan 0.000 0.557 315 R N 2.840 122.965 120.500 -0.625 0.000 2.575 315 R HA 0.204 4.544 4.340 -0.000 0.000 0.293 315 R C -0.251 175.737 176.300 -0.520 0.000 0.983 315 R CA -0.601 55.271 56.100 -0.379 0.000 0.887 315 R CB 2.124 32.272 30.300 -0.254 0.000 1.184 315 R HN 0.304 nan 8.270 nan 0.000 0.445 316 D N 0.913 121.223 120.400 -0.149 0.000 2.398 316 D HA -0.027 4.613 4.640 -0.000 0.000 0.210 316 D C 0.101 176.414 176.300 0.021 0.000 1.094 316 D CA 0.582 54.567 54.000 -0.025 0.000 0.839 316 D CB 0.621 41.500 40.800 0.132 0.000 0.963 316 D HN 0.532 nan 8.370 nan 0.000 0.506 317 D N -0.894 119.530 120.400 0.041 0.000 2.538 317 D HA 0.012 4.652 4.640 -0.000 0.000 0.231 317 D C 1.255 177.686 176.300 0.220 0.000 1.229 317 D CA -0.299 53.775 54.000 0.123 0.000 0.828 317 D CB -0.963 39.926 40.800 0.149 0.000 1.035 317 D HN -0.069 nan 8.370 nan 0.000 0.495 318 c N 0.503 119.193 118.600 0.150 0.000 2.419 318 c HA 0.095 4.665 4.570 -0.000 0.000 0.283 318 c C 2.805 177.100 174.090 0.341 0.000 1.373 318 c CA 0.892 57.361 56.329 0.234 0.000 1.781 318 c CB -1.122 41.394 42.510 0.010 0.000 1.886 318 c HN 0.572 nan 8.230 nan 0.000 0.520 319 A N 1.319 124.276 122.820 0.228 0.000 2.024 319 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 319 A C 2.263 179.990 177.584 0.239 0.000 1.164 319 A CA 2.027 54.192 52.037 0.213 0.000 0.643 319 A CB -0.692 18.380 19.000 0.119 0.000 0.806 319 A HN 0.721 nan 8.150 nan 0.000 0.451 320 S N -1.429 114.410 115.700 0.232 0.000 2.507 320 S HA -0.014 4.456 4.470 -0.000 0.000 0.235 320 S C 1.013 175.664 174.600 0.085 0.000 0.988 320 S CA 0.781 59.043 58.200 0.104 0.000 0.944 320 S CB -0.661 62.536 63.200 -0.005 0.000 0.762 320 S HN 0.386 nan 8.310 nan 0.000 0.526 321 F N 1.115 121.245 119.950 0.300 0.000 2.693 321 F HA 0.502 5.029 4.527 0.000 0.000 0.303 321 F C 2.054 178.154 175.800 0.499 0.000 1.097 321 F CA -0.766 57.530 58.000 0.492 0.000 1.330 321 F CB -0.085 39.142 39.000 0.377 0.000 1.067 321 F HN 0.099 nan 8.300 nan 0.000 0.565 322 R N 2.036 122.816 120.500 0.467 0.000 2.103 322 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 322 R C 2.304 178.855 176.300 0.420 0.000 1.142 322 R CA 1.883 58.232 56.100 0.415 0.000 0.960 322 R CB -0.423 30.094 30.300 0.361 0.000 0.858 322 R HN 0.387 nan 8.270 nan 0.000 0.439 323 R N -1.026 119.602 120.500 0.214 0.000 2.285 323 R HA -0.071 4.269 4.340 -0.000 0.000 0.213 323 R C 0.904 177.257 176.300 0.089 0.000 1.068 323 R CA 1.281 57.440 56.100 0.098 0.000 1.004 323 R CB -0.341 29.822 30.300 -0.228 0.000 0.873 323 R HN 0.241 nan 8.270 nan 0.000 0.467 324 F N 0.663 120.833 119.950 0.366 0.000 2.727 324 F HA 0.266 4.793 4.527 -0.000 0.000 0.302 324 F C 0.413 176.355 175.800 0.238 0.000 1.097 324 F CA -0.247 57.928 58.000 0.293 0.000 1.330 324 F CB 0.268 39.457 39.000 0.314 0.000 1.084 324 F HN -0.029 nan 8.300 nan 0.000 0.578 325 N N 1.606 120.523 118.700 0.362 0.000 2.886 325 N HA 0.158 4.897 4.740 -0.000 0.000 0.285 325 N C -2.117 173.271 175.510 -0.202 0.000 1.706 325 N CA -0.879 52.306 53.050 0.226 0.000 0.904 325 N CB 0.837 39.569 38.487 0.408 0.000 1.224 325 N HN 0.026 nan 8.380 nan 0.000 0.488 326 P HA -0.018 nan 4.420 nan 0.000 0.222 326 P C 0.752 177.641 177.300 -0.683 0.000 1.153 326 P CA 0.758 62.980 63.100 -1.465 0.000 0.798 326 P CB 0.491 31.224 31.700 -1.611 0.000 0.796 327 A N -0.673 121.908 122.820 -0.399 0.000 2.507 327 A HA 0.200 4.520 4.320 -0.000 0.000 0.270 327 A C 0.939 178.256 177.584 -0.446 0.000 1.318 327 A CA -0.025 51.749 52.037 -0.438 0.000 0.924 327 A CB -1.048 17.582 19.000 -0.617 0.000 1.061 327 A HN 0.122 nan 8.150 nan 0.000 0.516 328 T N 0.262 114.536 114.554 -0.466 0.000 2.918 328 T HA 0.434 4.784 4.350 -0.000 0.000 0.302 328 T C 0.867 175.154 174.700 -0.689 0.000 1.045 328 T CA 0.453 62.020 62.100 -0.889 0.000 1.114 328 T CB 0.529 69.044 68.868 -0.588 0.000 0.965 328 T HN 0.492 nan 8.240 nan 0.000 0.540 329 G N 2.262 110.573 108.800 -0.815 0.000 2.527 329 G HA2 0.501 4.461 3.960 -0.000 0.000 0.248 329 G HA3 0.501 4.461 3.960 -0.000 0.000 0.248 329 G C -0.977 173.458 174.900 -0.775 0.000 1.231 329 G CA -0.426 44.241 45.100 -0.722 0.000 0.838 329 G HN 0.774 nan 8.290 nan 0.000 0.570 330 V N 1.784 121.250 119.914 -0.747 0.000 2.760 330 V HA 0.523 4.643 4.120 -0.000 0.000 0.309 330 V C -0.841 174.922 176.094 -0.552 0.000 1.077 330 V CA -0.920 61.059 62.300 -0.536 0.000 0.910 330 V CB 2.009 33.687 31.823 -0.242 0.000 1.008 330 V HN 0.776 nan 8.190 nan 0.000 0.424 331 W N 3.506 124.786 121.300 -0.035 0.000 2.706 331 W HA 0.673 5.333 4.660 -0.000 0.000 0.346 331 W C -0.847 175.663 176.519 -0.014 0.000 1.071 331 W CA -0.908 56.421 57.345 -0.027 0.000 1.206 331 W CB 1.926 31.367 29.460 -0.032 0.000 1.413 331 W HN 0.331 nan 8.180 nan 0.000 0.542 332 L N 4.408 125.765 121.223 0.223 0.000 2.264 332 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 332 L C -0.270 176.666 176.870 0.110 0.000 1.044 332 L CA -0.749 54.168 54.840 0.128 0.000 0.807 332 L CB 0.704 42.809 42.059 0.077 0.000 1.192 332 L HN 0.082 nan 8.230 nan 0.000 0.425 333 I N 3.564 124.186 120.570 0.086 0.000 2.389 333 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 333 I C 0.174 176.312 176.117 0.036 0.000 0.999 333 I CA -0.792 60.538 61.300 0.050 0.000 1.129 333 I CB 1.636 39.661 38.000 0.041 0.000 1.288 333 I HN 0.531 nan 8.210 nan 0.000 0.444 334 K N 6.061 126.475 120.400 0.023 0.000 2.368 334 K HA 0.408 4.728 4.320 -0.000 0.000 0.282 334 K C 0.020 176.631 176.600 0.018 0.000 1.035 334 K CA -0.221 56.078 56.287 0.019 0.000 0.973 334 K CB 1.236 33.745 32.500 0.014 0.000 0.957 334 K HN 0.488 nan 8.250 nan 0.000 0.474 335 R N 3.004 123.516 120.500 0.020 0.000 2.584 335 R HA 0.198 4.538 4.340 -0.000 0.000 0.276 335 R C -1.666 174.651 176.300 0.027 0.000 1.046 335 R CA -0.883 55.231 56.100 0.023 0.000 0.906 335 R CB 0.917 31.233 30.300 0.026 0.000 1.215 335 R HN 0.412 nan 8.270 nan 0.000 0.449 336 L N 4.090 125.331 121.223 0.031 0.000 2.363 336 L HA 0.507 4.847 4.340 -0.000 0.000 0.286 336 L C -0.888 176.016 176.870 0.055 0.000 1.106 336 L CA 0.268 55.134 54.840 0.043 0.000 0.859 336 L CB 0.673 42.754 42.059 0.037 0.000 1.223 336 L HN 0.697 nan 8.230 nan 0.000 0.446 337 A N 3.845 126.709 122.820 0.074 0.000 2.317 337 A HA 0.839 5.159 4.320 -0.000 0.000 0.327 337 A C 0.402 178.091 177.584 0.175 0.000 1.178 337 A CA -0.007 52.086 52.037 0.094 0.000 0.817 337 A CB 0.586 19.626 19.000 0.066 0.000 1.189 337 A HN 0.888 nan 8.150 nan 0.000 0.489 338 S N 0.582 116.367 115.700 0.142 0.000 2.580 338 S HA 0.698 5.168 4.470 -0.000 0.000 0.274 338 S C -0.283 174.461 174.600 0.240 0.000 1.329 338 S CA 0.255 58.542 58.200 0.144 0.000 1.036 338 S CB 0.072 63.306 63.200 0.057 0.000 0.919 338 S HN 1.813 nan 8.310 nan 0.000 0.515 339 Y N -1.116 119.188 120.300 0.008 0.000 2.702 339 Y HA 0.605 5.155 4.550 -0.000 0.000 0.336 339 Y C -1.488 174.416 175.900 0.007 0.000 1.203 339 Y CA -1.594 56.512 58.100 0.009 0.000 1.072 339 Y CB 0.292 38.759 38.460 0.012 0.000 1.327 339 Y HN 0.454 nan 8.280 nan 0.000 0.456 340 I N 3.441 124.039 120.570 0.047 0.000 2.308 340 I HA 0.525 4.695 4.170 -0.000 0.000 0.293 340 I C 0.795 176.927 176.117 0.026 0.000 1.078 340 I CA 0.124 61.396 61.300 -0.045 0.000 1.292 340 I CB 0.372 38.386 38.000 0.024 0.000 1.423 340 I HN 0.883 nan 8.210 nan 0.000 0.493 341 G N 3.192 111.884 108.800 -0.181 0.000 2.583 341 G HA2 0.449 4.409 3.960 -0.000 0.000 0.280 341 G HA3 0.449 4.409 3.960 -0.000 0.000 0.280 341 G C 0.588 175.499 174.900 0.020 0.000 1.376 341 G CA -0.062 45.048 45.100 0.017 0.000 1.043 341 G HN 0.620 nan 8.290 nan 0.000 0.538 342 E N -1.770 118.458 120.200 0.047 0.000 2.382 342 E HA 0.443 4.793 4.350 -0.000 0.000 0.190 342 E C 1.015 177.617 176.600 0.002 0.000 1.125 342 E CA 0.987 57.404 56.400 0.027 0.000 0.929 342 E CB -0.857 28.865 29.700 0.037 0.000 1.053 342 E HN 1.116 nan 8.360 nan 0.000 0.475 343 K N -1.016 119.371 120.400 -0.022 0.000 2.887 343 K HA 0.578 4.897 4.320 -0.000 0.000 0.165 343 K C 0.791 177.360 176.600 -0.051 0.000 1.121 343 K CA 0.725 56.994 56.287 -0.029 0.000 1.128 343 K CB -0.581 31.905 32.500 -0.023 0.000 0.763 343 K HN 1.791 nan 8.250 nan 0.000 0.422 344 G N -1.784 106.978 108.800 -0.063 0.000 2.566 344 G HA2 0.394 4.354 3.960 -0.000 0.000 0.599 344 G HA3 0.394 4.354 3.960 -0.000 0.000 0.599 344 G C 0.324 175.145 174.900 -0.132 0.000 1.292 344 G CA -0.146 44.909 45.100 -0.076 0.000 0.922 344 G HN 1.825 nan 8.290 nan 0.000 0.514 345 Y N 0.013 120.241 120.300 -0.120 0.000 2.729 345 Y HA 0.509 5.059 4.550 -0.000 0.000 0.331 345 Y C 1.400 177.168 175.900 -0.219 0.000 1.208 345 Y CA 1.239 59.243 58.100 -0.159 0.000 1.521 345 Y CB -0.330 38.074 38.460 -0.093 0.000 1.233 345 Y HN 1.306 nan 8.280 nan 0.000 0.539 346 T N 1.821 116.139 114.554 -0.395 0.000 2.645 346 T HA 0.648 4.998 4.350 -0.000 0.000 0.273 346 T C -1.085 173.435 174.700 -0.300 0.000 0.960 346 T CA -0.432 61.426 62.100 -0.403 0.000 1.051 346 T CB 2.241 70.768 68.868 -0.568 0.000 1.366 346 T HN 0.768 nan 8.240 nan 0.000 0.536 347 E N 0.210 120.348 120.200 -0.104 0.000 2.381 347 E HA 0.534 4.884 4.350 -0.000 0.000 0.286 347 E C -1.884 174.843 176.600 0.213 0.000 0.960 347 E CA -0.667 55.793 56.400 0.100 0.000 0.793 347 E CB 1.588 31.309 29.700 0.035 0.000 1.225 347 E HN 0.556 nan 8.360 nan 0.000 0.420 348 K N 2.712 123.260 120.400 0.246 0.000 2.598 348 K HA 0.168 4.487 4.320 -0.000 0.000 0.271 348 K C -1.428 175.221 176.600 0.082 0.000 0.947 348 K CA -0.697 55.693 56.287 0.171 0.000 0.854 348 K CB 1.502 34.139 32.500 0.229 0.000 1.401 348 K HN 0.413 nan 8.250 nan 0.000 0.415 349 E N 2.673 122.902 120.200 0.048 0.000 2.217 349 E HA 0.124 4.474 4.350 -0.000 0.000 0.279 349 E C -0.018 176.584 176.600 0.004 0.000 1.068 349 E CA -0.153 56.263 56.400 0.026 0.000 0.882 349 E CB 1.158 30.872 29.700 0.023 0.000 1.039 349 E HN 0.431 nan 8.360 nan 0.000 0.418 350 V N 0.376 120.288 119.914 -0.003 0.000 3.096 350 V HA 0.473 4.593 4.120 -0.000 0.000 0.319 350 V C -0.089 176.005 176.094 0.001 0.000 1.103 350 V CA -0.968 61.321 62.300 -0.018 0.000 1.016 350 V CB 2.013 33.811 31.823 -0.042 0.000 1.090 350 V HN 0.471 nan 8.190 nan 0.000 0.449 351 E N 1.345 121.546 120.200 0.002 0.000 2.070 351 E HA 0.321 4.671 4.350 -0.000 0.000 0.261 351 E C -0.771 175.846 176.600 0.027 0.000 0.926 351 E CA -0.104 56.307 56.400 0.018 0.000 0.760 351 E CB 1.285 30.996 29.700 0.018 0.000 1.133 351 E HN 0.806 nan 8.360 nan 0.000 0.420 352 E N 3.912 124.136 120.200 0.041 0.000 2.229 352 E HA 0.201 4.551 4.350 -0.000 0.000 0.283 352 E C -2.365 174.285 176.600 0.084 0.000 1.030 352 E CA -2.368 54.068 56.400 0.060 0.000 0.836 352 E CB 0.870 30.608 29.700 0.063 0.000 1.068 352 E HN 0.113 nan 8.360 nan 0.000 0.401 353 P HA 0.068 nan 4.420 nan 0.000 0.275 353 P C -1.260 176.128 177.300 0.146 0.000 1.227 353 P CA -0.266 62.895 63.100 0.102 0.000 0.781 353 P CB 0.536 32.274 31.700 0.063 0.000 0.906 354 L N 3.082 124.413 121.223 0.181 0.000 2.349 354 L HA 0.728 5.068 4.340 -0.000 0.000 0.278 354 L C -0.723 176.293 176.870 0.244 0.000 0.996 354 L CA -0.795 54.182 54.840 0.228 0.000 0.825 354 L CB 1.189 43.403 42.059 0.257 0.000 1.243 354 L HN 0.379 nan 8.230 nan 0.000 0.412 355 A N 2.929 125.856 122.820 0.177 0.000 2.295 355 A HA 0.515 4.834 4.320 -0.000 0.000 0.318 355 A C 1.073 178.751 177.584 0.156 0.000 1.134 355 A CA 0.282 52.356 52.037 0.060 0.000 0.827 355 A CB 1.158 20.196 19.000 0.062 0.000 1.136 355 A HN 0.898 nan 8.150 nan 0.000 0.493 356 S N 0.725 116.423 115.700 -0.003 0.000 2.383 356 S HA -0.173 4.296 4.470 -0.000 0.000 0.229 356 S C 2.077 176.832 174.600 0.259 0.000 1.030 356 S CA 2.406 60.730 58.200 0.206 0.000 1.002 356 S CB -0.557 62.653 63.200 0.016 0.000 0.829 356 S HN 1.431 nan 8.310 nan 0.000 0.467 357 S N 0.586 116.411 115.700 0.207 0.000 2.469 357 S HA -0.080 4.390 4.470 -0.000 0.000 0.238 357 S C 1.250 175.999 174.600 0.248 0.000 0.998 357 S CA 1.155 59.561 58.200 0.343 0.000 0.957 357 S CB -0.483 62.961 63.200 0.406 0.000 0.764 357 S HN 0.537 nan 8.310 nan 0.000 0.514 358 D N 1.256 121.783 120.400 0.212 0.000 2.289 358 D HA 0.189 4.828 4.640 -0.000 0.000 0.207 358 D C 0.553 176.923 176.300 0.116 0.000 0.966 358 D CA 0.203 54.309 54.000 0.177 0.000 0.868 358 D CB -0.158 40.747 40.800 0.174 0.000 0.943 358 D HN 0.441 nan 8.370 nan 0.000 0.514 359 L N 1.312 122.606 121.223 0.118 0.000 2.426 359 L HA 0.067 4.406 4.340 -0.000 0.000 0.271 359 L C 0.728 177.574 176.870 -0.040 0.000 1.169 359 L CA -0.146 54.734 54.840 0.066 0.000 0.836 359 L CB 0.663 42.778 42.059 0.093 0.000 1.112 359 L HN -0.238 nan 8.230 nan 0.000 0.465 360 S N 2.952 118.596 115.700 -0.093 0.000 2.549 360 S HA 0.385 4.855 4.470 -0.000 0.000 0.283 360 S C -0.001 174.204 174.600 -0.658 0.000 1.320 360 S CA -0.447 57.516 58.200 -0.396 0.000 1.058 360 S CB 0.730 63.787 63.200 -0.239 0.000 0.882 360 S HN 0.500 nan 8.310 nan 0.000 0.498 361 R N 0.667 120.495 120.500 -1.119 0.000 2.869 361 R HA 0.411 4.751 4.340 -0.000 0.000 0.263 361 R C -0.645 174.985 176.300 -1.116 0.000 1.066 361 R CA -0.782 54.642 56.100 -1.127 0.000 0.960 361 R CB 1.193 30.659 30.300 -1.389 0.000 1.221 361 R HN 0.467 nan 8.270 nan 0.000 0.474 362 S N 2.336 117.655 115.700 -0.634 0.000 4.120 362 S HA 0.051 4.521 4.470 -0.000 0.000 0.215 362 S C 0.102 174.669 174.600 -0.054 0.000 1.347 362 S CA 0.178 58.306 58.200 -0.120 0.000 0.889 362 S CB -0.728 62.402 63.200 -0.116 0.000 1.585 362 S HN 0.713 nan 8.310 nan 0.000 0.447 363 N N 1.306 119.955 118.700 -0.086 0.000 2.999 363 N HA -0.100 4.640 4.740 -0.000 0.000 0.242 363 N C -0.718 174.863 175.510 0.119 0.000 1.016 363 N CA 1.271 54.366 53.050 0.075 0.000 0.894 363 N CB -1.266 37.344 38.487 0.206 0.000 1.113 363 N HN 0.806 nan 8.380 nan 0.000 0.555 364 W N -1.326 119.816 121.300 -0.264 0.000 3.005 364 W HA 0.703 5.363 4.660 -0.000 0.000 0.343 364 W C -1.153 175.159 176.519 -0.345 0.000 1.243 364 W CA -0.675 56.498 57.345 -0.286 0.000 1.186 364 W CB 0.478 29.770 29.460 -0.280 0.000 1.453 364 W HN 0.016 nan 8.180 nan 0.000 0.575 365 c N 1.035 119.546 118.600 -0.148 0.000 2.797 365 c HA 0.533 5.103 4.570 -0.000 0.000 0.306 365 c C -2.357 171.692 174.090 -0.069 0.000 1.207 365 c CA -1.438 54.668 56.329 -0.372 0.000 1.507 365 c CB 2.139 44.145 42.510 -0.839 0.000 2.028 365 c HN 0.197 nan 8.230 nan 0.000 0.475 366 P HA 0.281 nan 4.420 nan 0.000 0.264 366 P C 0.776 178.139 177.300 0.104 0.000 1.229 366 P CA 1.642 64.847 63.100 0.175 0.000 0.780 366 P CB -0.059 31.752 31.700 0.186 0.000 0.808 367 G N 1.952 110.845 108.800 0.157 0.000 2.192 367 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.193 367 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.193 367 G C 0.195 175.348 174.900 0.422 0.000 0.999 367 G CA 0.132 45.410 45.100 0.297 0.000 0.659 367 G HN 0.726 nan 8.290 nan 0.000 0.503 368 S N 0.505 116.245 115.700 0.068 0.000 2.638 368 S HA 0.745 5.215 4.470 -0.000 0.000 0.298 368 S C -0.276 174.149 174.600 -0.293 0.000 1.111 368 S CA 0.223 58.453 58.200 0.050 0.000 1.027 368 S CB 2.558 65.599 63.200 -0.266 0.000 1.064 368 S HN 0.645 nan 8.310 nan 0.000 0.525 369 D N 0.117 120.261 120.400 -0.426 0.000 2.440 369 D HA 0.523 5.163 4.640 -0.000 0.000 0.258 369 D C -0.753 175.439 176.300 -0.180 0.000 1.092 369 D CA -0.878 52.797 54.000 -0.541 0.000 1.016 369 D CB 0.975 41.391 40.800 -0.640 0.000 1.141 369 D HN 0.394 nan 8.370 nan 0.000 0.552 370 V N 0.506 120.341 119.914 -0.132 0.000 2.444 370 V HA 0.243 4.363 4.120 -0.000 0.000 0.294 370 V C 0.035 176.130 176.094 0.002 0.000 1.022 370 V CA -0.996 61.283 62.300 -0.035 0.000 0.850 370 V CB 1.586 33.385 31.823 -0.039 0.000 0.992 370 V HN 0.443 nan 8.190 nan 0.000 0.426 371 V N 7.503 127.439 119.914 0.037 0.000 2.461 371 V HA 0.275 4.395 4.120 -0.000 0.000 0.275 371 V C -1.975 174.146 176.094 0.046 0.000 1.047 371 V CA -1.569 60.758 62.300 0.045 0.000 0.955 371 V CB 1.251 33.107 31.823 0.056 0.000 0.988 371 V HN 0.762 nan 8.190 nan 0.000 0.471 372 P HA 0.120 nan 4.420 nan 0.000 0.268 372 P C -0.192 177.121 177.300 0.021 0.000 1.204 372 P CA -0.154 62.962 63.100 0.025 0.000 0.768 372 P CB 0.420 32.116 31.700 -0.006 0.000 0.842 373 E N 1.964 122.193 120.200 0.048 0.000 2.383 373 E HA 0.106 4.456 4.350 -0.000 0.000 0.264 373 E C 0.022 176.609 176.600 -0.023 0.000 1.050 373 E CA 0.189 56.577 56.400 -0.020 0.000 0.896 373 E CB 0.726 30.376 29.700 -0.083 0.000 0.982 373 E HN 0.479 nan 8.360 nan 0.000 0.424 374 E N 0.043 120.206 120.200 -0.063 0.000 2.288 374 E HA 0.645 4.994 4.350 -0.000 0.000 0.268 374 E C -1.780 174.785 176.600 -0.058 0.000 0.885 374 E CA -0.916 55.452 56.400 -0.054 0.000 0.767 374 E CB 1.702 31.378 29.700 -0.040 0.000 1.220 374 E HN 0.427 nan 8.360 nan 0.000 0.427 375 A N 2.940 125.736 122.820 -0.039 0.000 2.408 375 A HA 0.453 4.773 4.320 -0.000 0.000 0.295 375 A C -1.254 176.326 177.584 -0.007 0.000 1.040 375 A CA -0.652 51.368 52.037 -0.027 0.000 0.707 375 A CB 1.438 20.425 19.000 -0.022 0.000 1.235 375 A HN 0.347 nan 8.150 nan 0.000 0.418 376 V N 4.710 124.623 119.914 -0.002 0.000 2.427 376 V HA 0.125 4.245 4.120 -0.000 0.000 0.268 376 V C 0.765 176.867 176.094 0.015 0.000 1.046 376 V CA -0.134 62.172 62.300 0.010 0.000 0.970 376 V CB 0.545 32.373 31.823 0.008 0.000 1.001 376 V HN 0.824 nan 8.190 nan 0.000 0.476 377 I N 2.875 123.460 120.570 0.024 0.000 2.927 377 I HA 0.271 4.441 4.170 -0.000 0.000 0.268 377 I C 1.752 177.873 176.117 0.007 0.000 1.153 377 I CA 1.552 62.864 61.300 0.021 0.000 1.459 377 I CB -1.073 36.947 38.000 0.033 0.000 1.149 377 I HN 0.861 nan 8.210 nan 0.000 0.443 378 G N 1.609 110.416 108.800 0.011 0.000 3.675 378 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.275 378 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.275 378 G C 0.419 175.302 174.900 -0.029 0.000 1.648 378 G CA 0.371 45.470 45.100 -0.001 0.000 1.093 378 G HN 0.546 nan 8.290 nan 0.000 0.617 379 T N -0.906 113.619 114.554 -0.050 0.000 2.916 379 T HA 0.796 5.146 4.350 -0.000 0.000 0.292 379 T C -0.566 174.068 174.700 -0.109 0.000 1.055 379 T CA -0.639 61.406 62.100 -0.092 0.000 1.009 379 T CB 2.458 71.283 68.868 -0.072 0.000 1.118 379 T HN 0.991 nan 8.240 nan 0.000 0.497 380 L N 1.150 122.272 121.223 -0.167 0.000 2.422 380 L HA 0.705 5.045 4.340 -0.000 0.000 0.264 380 L C 0.468 177.294 176.870 -0.074 0.000 0.984 380 L CA -1.588 53.133 54.840 -0.199 0.000 0.819 380 L CB 2.047 43.798 42.059 -0.513 0.000 1.330 380 L HN 1.063 nan 8.230 nan 0.000 0.410 381 A N 3.482 126.350 122.820 0.080 0.000 2.565 381 A HA 0.308 4.628 4.320 -0.000 0.000 0.237 381 A C -2.326 175.349 177.584 0.153 0.000 1.053 381 A CA -0.484 51.614 52.037 0.102 0.000 0.755 381 A CB -0.786 18.270 19.000 0.093 0.000 0.980 381 A HN 0.380 nan 8.150 nan 0.000 0.506 382 P HA 0.406 nan 4.420 nan 0.000 0.266 382 P C 0.752 178.049 177.300 -0.005 0.000 1.195 382 P CA 1.559 64.662 63.100 0.005 0.000 0.768 382 P CB 0.600 32.285 31.700 -0.025 0.000 0.838 383 G N -0.557 108.234 108.800 -0.015 0.000 2.362 383 G HA2 0.284 4.244 3.960 -0.000 0.000 0.517 383 G HA3 0.284 4.244 3.960 -0.000 0.000 0.517 383 G C -0.645 174.156 174.900 -0.166 0.000 1.256 383 G CA -0.341 44.705 45.100 -0.089 0.000 1.027 383 G HN 0.552 nan 8.290 nan 0.000 0.491 384 K N 0.282 120.531 120.400 -0.252 0.000 2.350 384 K HA 0.635 4.955 4.320 -0.000 0.000 0.279 384 K C 0.202 176.426 176.600 -0.626 0.000 1.027 384 K CA 0.568 56.674 56.287 -0.301 0.000 0.969 384 K CB 0.115 32.502 32.500 -0.189 0.000 0.954 384 K HN 0.905 nan 8.250 nan 0.000 0.474 385 H N -0.084 118.670 119.070 -0.527 0.000 2.946 385 H HA 0.535 5.091 4.556 -0.000 0.000 0.365 385 H C -0.883 174.111 175.328 -0.557 0.000 1.197 385 H CA -0.648 55.036 56.048 -0.607 0.000 1.131 385 H CB 2.612 31.862 29.762 -0.855 0.000 1.849 385 H HN 0.634 nan 8.280 nan 0.000 0.555 386 T N 1.961 116.508 114.554 -0.012 0.000 2.824 386 T HA 0.295 4.645 4.350 -0.000 0.000 0.282 386 T C -0.943 174.047 174.700 0.483 0.000 0.993 386 T CA -0.569 61.658 62.100 0.212 0.000 0.967 386 T CB 0.887 69.828 68.868 0.122 0.000 0.960 386 T HN 0.277 nan 8.240 nan 0.000 0.441 387 F N 2.607 122.816 119.950 0.431 0.000 2.458 387 F HA 0.670 5.197 4.527 -0.000 0.000 0.336 387 F C -0.385 175.539 175.800 0.206 0.000 1.114 387 F CA -0.320 57.880 58.000 0.333 0.000 0.987 387 F CB 1.521 40.694 39.000 0.289 0.000 1.130 387 F HN 0.437 nan 8.300 nan 0.000 0.458 388 T N 5.493 119.744 114.554 -0.505 0.000 2.916 388 T HA 0.581 4.931 4.350 -0.000 0.000 0.298 388 T C -1.368 172.989 174.700 -0.572 0.000 1.031 388 T CA -0.605 61.262 62.100 -0.388 0.000 0.993 388 T CB 1.768 70.554 68.868 -0.136 0.000 1.045 388 T HN 0.375 nan 8.240 nan 0.000 0.454 389 V N 2.458 122.182 119.914 -0.317 0.000 2.487 389 V HA 0.750 4.870 4.120 -0.000 0.000 0.298 389 V C -0.235 175.837 176.094 -0.036 0.000 1.028 389 V CA -0.589 61.594 62.300 -0.195 0.000 0.860 389 V CB 1.831 33.667 31.823 0.022 0.000 0.991 389 V HN 0.889 nan 8.190 nan 0.000 0.427 390 S N 5.300 120.912 115.700 -0.146 0.000 2.532 390 S HA 0.748 5.218 4.470 -0.000 0.000 0.299 390 S C -0.766 173.673 174.600 -0.268 0.000 1.105 390 S CA -0.479 57.655 58.200 -0.110 0.000 1.018 390 S CB 0.973 64.119 63.200 -0.089 0.000 1.021 390 S HN 0.580 nan 8.310 nan 0.000 0.483 391 I N 6.794 127.187 120.570 -0.295 0.000 2.862 391 I HA 0.302 4.472 4.170 -0.000 0.000 0.285 391 I C -1.744 174.229 176.117 -0.239 0.000 1.339 391 I CA -1.894 59.132 61.300 -0.458 0.000 1.002 391 I CB 1.724 39.166 38.000 -0.931 0.000 1.618 391 I HN 0.459 nan 8.210 nan 0.000 0.593 392 P HA -0.188 nan 4.420 nan 0.000 0.217 392 P C 0.763 178.035 177.300 -0.047 0.000 1.148 392 P CA 1.594 64.652 63.100 -0.069 0.000 0.828 392 P CB 0.338 31.996 31.700 -0.069 0.000 0.783 393 E N -0.908 119.247 120.200 -0.074 0.000 2.465 393 E HA 0.270 4.620 4.350 -0.000 0.000 0.195 393 E C 0.754 177.367 176.600 0.021 0.000 1.028 393 E CA -0.438 55.946 56.400 -0.026 0.000 0.899 393 E CB -0.208 29.470 29.700 -0.036 0.000 1.032 393 E HN 0.160 nan 8.360 nan 0.000 0.468 394 A N 1.395 124.222 122.820 0.012 0.000 2.531 394 A HA 0.020 4.340 4.320 -0.000 0.000 0.236 394 A C 0.412 178.110 177.584 0.191 0.000 1.062 394 A CA 0.178 52.308 52.037 0.155 0.000 0.760 394 A CB 0.182 19.265 19.000 0.140 0.000 0.995 394 A HN 0.091 nan 8.150 nan 0.000 0.501 395 Q N 0.479 120.427 119.800 0.246 0.000 2.227 395 Q HA 0.551 4.891 4.340 -0.000 0.000 0.245 395 Q C 0.248 176.361 176.000 0.187 0.000 0.926 395 Q CA -0.328 55.586 55.803 0.184 0.000 0.895 395 Q CB 1.476 30.321 28.738 0.180 0.000 1.230 395 Q HN 0.888 nan 8.270 nan 0.000 0.450 396 A N 1.350 124.250 122.820 0.133 0.000 2.304 396 A HA 0.366 4.686 4.320 -0.000 0.000 0.271 396 A C -0.164 177.477 177.584 0.095 0.000 1.091 396 A CA -0.610 51.493 52.037 0.111 0.000 0.812 396 A CB 0.535 19.578 19.000 0.072 0.000 1.056 396 A HN 0.534 nan 8.150 nan 0.000 0.489 397 V N 1.730 121.689 119.914 0.076 0.000 2.599 397 V HA 0.147 4.267 4.120 -0.000 0.000 0.300 397 V C -0.086 176.012 176.094 0.006 0.000 1.034 397 V CA 0.819 63.139 62.300 0.033 0.000 1.115 397 V CB 0.844 32.681 31.823 0.025 0.000 0.934 397 V HN 0.896 nan 8.190 nan 0.000 0.485 398 D N 3.691 124.072 120.400 -0.031 0.000 2.346 398 D HA 0.512 5.152 4.640 -0.000 0.000 0.255 398 D C 0.517 176.773 176.300 -0.074 0.000 1.276 398 D CA 0.753 54.727 54.000 -0.042 0.000 0.941 398 D CB 0.864 41.642 40.800 -0.037 0.000 1.199 398 D HN 0.771 nan 8.370 nan 0.000 0.537 399 G N 4.537 113.304 108.800 -0.054 0.000 2.602 399 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.310 399 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.310 399 G C 0.825 175.677 174.900 -0.080 0.000 1.183 399 G CA 0.663 45.727 45.100 -0.060 0.000 0.979 399 G HN 0.707 nan 8.290 nan 0.000 0.545 400 N N 1.319 119.961 118.700 -0.097 0.000 2.322 400 N HA 0.136 4.876 4.740 -0.000 0.000 0.194 400 N C 0.357 175.765 175.510 -0.169 0.000 1.126 400 N CA 0.642 53.627 53.050 -0.108 0.000 0.845 400 N CB 0.218 38.659 38.487 -0.077 0.000 0.976 400 N HN 0.674 nan 8.380 nan 0.000 0.475 401 K N 1.136 121.384 120.400 -0.254 0.000 2.219 401 K HA 0.227 4.547 4.320 -0.000 0.000 0.280 401 K C -0.312 176.180 176.600 -0.180 0.000 1.104 401 K CA -0.181 55.817 56.287 -0.482 0.000 0.925 401 K CB 0.709 32.784 32.500 -0.708 0.000 1.261 401 K HN 0.184 nan 8.250 nan 0.000 0.445 402 L N 3.673 124.845 121.223 -0.085 0.000 2.865 402 L HA 0.130 4.470 4.340 -0.000 0.000 0.233 402 L C -0.025 176.846 176.870 0.002 0.000 1.320 402 L CA -0.557 54.174 54.840 -0.181 0.000 1.225 402 L CB -0.628 41.135 42.059 -0.493 0.000 1.542 402 L HN 0.453 nan 8.230 nan 0.000 0.432 403 N N 2.836 121.605 118.700 0.115 0.000 2.458 403 N HA 0.146 4.886 4.740 -0.000 0.000 0.258 403 N C -0.290 175.339 175.510 0.197 0.000 1.219 403 N CA 0.484 53.605 53.050 0.118 0.000 0.902 403 N CB 0.605 39.201 38.487 0.181 0.000 1.076 403 N HN 0.468 nan 8.380 nan 0.000 0.455 404 H N -1.147 117.947 119.070 0.039 0.000 2.935 404 H HA 0.283 4.839 4.556 -0.000 0.000 0.297 404 H C -1.827 173.541 175.328 0.067 0.000 1.423 404 H CA -0.826 55.334 56.048 0.185 0.000 1.161 404 H CB 0.278 30.151 29.762 0.186 0.000 1.841 404 H HN 0.429 nan 8.280 nan 0.000 0.506 405 W N 1.287 122.821 121.300 0.390 0.000 2.619 405 W HA 0.537 5.197 4.660 -0.000 0.000 0.327 405 W C -0.577 176.153 176.519 0.353 0.000 1.027 405 W CA -0.698 56.820 57.345 0.289 0.000 1.233 405 W CB 1.740 31.293 29.460 0.155 0.000 1.370 405 W HN 0.331 nan 8.180 nan 0.000 0.453 406 L N 5.010 126.473 121.223 0.399 0.000 2.268 406 L HA 0.492 4.832 4.340 -0.000 0.000 0.289 406 L C -0.321 176.651 176.870 0.169 0.000 1.064 406 L CA -0.720 54.261 54.840 0.234 0.000 0.824 406 L CB 0.023 42.108 42.059 0.044 0.000 1.202 406 L HN 0.076 nan 8.230 nan 0.000 0.433 407 V N 2.389 122.414 119.914 0.184 0.000 2.540 407 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 407 V C -0.085 176.052 176.094 0.072 0.000 1.035 407 V CA -0.429 61.909 62.300 0.065 0.000 0.873 407 V CB 2.119 34.041 31.823 0.166 0.000 0.992 407 V HN 0.846 nan 8.190 nan 0.000 0.428 408 S N 3.022 118.707 115.700 -0.025 0.000 2.569 408 S HA 0.998 5.468 4.470 -0.000 0.000 0.280 408 S C -0.708 173.932 174.600 0.065 0.000 1.111 408 S CA -0.304 57.939 58.200 0.071 0.000 0.887 408 S CB 2.433 65.687 63.200 0.091 0.000 1.095 408 S HN 1.666 nan 8.310 nan 0.000 0.476 409 A N 1.132 124.033 122.820 0.135 0.000 2.604 409 A HA 0.882 5.202 4.320 -0.000 0.000 0.295 409 A C -1.615 175.974 177.584 0.008 0.000 1.067 409 A CA -0.926 51.141 52.037 0.050 0.000 0.683 409 A CB 1.055 20.157 19.000 0.169 0.000 1.281 409 A HN 2.000 nan 8.150 nan 0.000 0.407 410 Y N -1.092 119.106 120.300 -0.170 0.000 2.592 410 Y HA 0.740 5.290 4.550 -0.000 0.000 0.334 410 Y C -1.598 174.169 175.900 -0.223 0.000 1.136 410 Y CA -1.360 56.601 58.100 -0.233 0.000 1.042 410 Y CB 0.752 39.107 38.460 -0.174 0.000 1.325 410 Y HN 0.586 nan 8.280 nan 0.000 0.457 411 L N 2.866 124.041 121.223 -0.079 0.000 2.344 411 L HA 0.885 5.225 4.340 -0.000 0.000 0.272 411 L C -0.716 176.182 176.870 0.046 0.000 1.035 411 L CA -1.423 53.394 54.840 -0.038 0.000 0.807 411 L CB 1.738 43.810 42.059 0.021 0.000 1.237 411 L HN 0.595 nan 8.230 nan 0.000 0.442 412 V N 0.304 120.276 119.914 0.097 0.000 2.876 412 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 412 V C -1.280 174.948 176.094 0.223 0.000 1.085 412 V CA -0.494 61.835 62.300 0.049 0.000 0.945 412 V CB 1.901 33.781 31.823 0.096 0.000 1.017 412 V HN 0.909 nan 8.190 nan 0.000 0.428 413 W N 0.913 122.279 121.300 0.110 0.000 3.153 413 W HA 0.804 5.464 4.660 -0.000 0.000 0.316 413 W C -0.651 175.924 176.519 0.093 0.000 1.255 413 W CA -0.356 57.041 57.345 0.087 0.000 1.192 413 W CB 0.627 30.133 29.460 0.077 0.000 1.400 413 W HN 0.793 nan 8.180 nan 0.000 0.568 414 E N 1.328 121.777 120.200 0.415 0.000 2.242 414 E HA 0.661 5.011 4.350 -0.000 0.000 0.275 414 E C -0.318 176.499 176.600 0.362 0.000 1.002 414 E CA -0.354 56.220 56.400 0.289 0.000 0.841 414 E CB 1.465 31.263 29.700 0.163 0.000 1.109 414 E HN 0.641 nan 8.360 nan 0.000 0.394 415 E N 0.000 120.365 120.200 0.275 0.000 2.725 415 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 415 E CA 0.000 56.532 56.400 0.221 0.000 0.976 415 E CB 0.000 29.864 29.700 0.273 0.000 0.812 415 E HN 0.000 nan 8.360 nan 0.000 0.440