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 1l9r_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLMGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.607 177.584 0.039 0.000 1.274 4 A CA 0.000 52.078 52.037 0.069 0.000 0.836 4 A CB 0.000 19.073 19.000 0.121 0.000 0.831 5 T N -0.233 114.328 114.554 0.011 0.000 2.816 5 T HA 0.607 4.957 4.350 0.001 0.000 0.282 5 T C 1.509 176.191 174.700 -0.031 0.000 0.993 5 T CA 0.291 62.388 62.100 -0.005 0.000 0.994 5 T CB 1.329 70.192 68.868 -0.008 0.000 1.025 5 T HN 2.002 nan 8.240 nan 0.000 0.529 6 A N 0.969 123.768 122.820 -0.034 0.000 1.940 6 A HA 0.148 4.469 4.320 0.001 0.000 0.219 6 A C 2.620 180.163 177.584 -0.068 0.000 1.176 6 A CA 1.865 53.868 52.037 -0.057 0.000 0.631 6 A CB -1.551 17.425 19.000 -0.040 0.000 0.814 6 A HN 1.218 nan 8.150 nan 0.000 0.446 7 A N -0.123 122.669 122.820 -0.047 0.000 1.877 7 A HA -0.173 4.148 4.320 0.001 0.000 0.216 7 A C 1.911 179.462 177.584 -0.055 0.000 1.186 7 A CA 1.631 53.640 52.037 -0.046 0.000 0.620 7 A CB -0.574 18.408 19.000 -0.031 0.000 0.822 7 A HN 0.630 nan 8.150 nan 0.000 0.443 8 E N -0.282 119.889 120.200 -0.048 0.000 2.085 8 E HA -0.169 4.182 4.350 0.001 0.000 0.194 8 E C 1.886 178.436 176.600 -0.083 0.000 0.994 8 E CA 1.294 57.666 56.400 -0.046 0.000 0.801 8 E CB -0.320 29.368 29.700 -0.020 0.000 0.743 8 E HN 0.705 nan 8.360 nan 0.000 0.453 9 I N 1.092 121.579 120.570 -0.138 0.000 2.252 9 I HA -0.244 3.926 4.170 0.001 0.000 0.245 9 I C 2.541 178.530 176.117 -0.213 0.000 1.102 9 I CA 0.875 62.011 61.300 -0.273 0.000 1.385 9 I CB -0.327 37.422 38.000 -0.418 0.000 1.064 9 I HN 0.076 nan 8.210 nan 0.000 0.414 10 A N 0.663 123.394 122.820 -0.149 0.000 2.024 10 A HA -0.118 4.202 4.320 0.001 0.000 0.220 10 A C 2.356 179.887 177.584 -0.089 0.000 1.164 10 A CA 1.794 53.764 52.037 -0.112 0.000 0.643 10 A CB -0.598 18.353 19.000 -0.082 0.000 0.806 10 A HN 0.460 nan 8.150 nan 0.000 0.451 11 A N -0.901 121.872 122.820 -0.078 0.000 2.218 11 A HA 0.435 4.755 4.320 0.001 0.000 0.209 11 A C 0.871 178.422 177.584 -0.055 0.000 1.168 11 A CA -0.230 51.773 52.037 -0.057 0.000 0.804 11 A CB -0.290 18.684 19.000 -0.043 0.000 0.834 11 A HN 0.429 nan 8.150 nan 0.000 0.482 12 L N 1.700 122.880 121.223 -0.072 0.000 2.439 12 L HA 0.209 4.549 4.340 0.001 0.000 0.269 12 L C -1.827 175.013 176.870 -0.051 0.000 1.179 12 L CA -1.734 53.074 54.840 -0.054 0.000 0.828 12 L CB 0.240 42.263 42.059 -0.061 0.000 1.106 12 L HN 0.161 nan 8.230 nan 0.000 0.467 13 P HA 0.158 nan 4.420 nan 0.000 0.271 13 P C -1.007 176.266 177.300 -0.045 0.000 1.218 13 P CA -0.169 62.908 63.100 -0.038 0.000 0.780 13 P CB 0.737 32.419 31.700 -0.030 0.000 0.901 14 R N 1.195 121.662 120.500 -0.055 0.000 2.664 14 R HA 0.464 4.804 4.340 0.001 0.000 0.286 14 R C -0.074 176.180 176.300 -0.078 0.000 0.967 14 R CA -0.686 55.372 56.100 -0.070 0.000 0.933 14 R CB 1.822 32.077 30.300 -0.075 0.000 1.146 14 R HN 0.528 nan 8.270 nan 0.000 0.468 15 Q N 2.543 122.280 119.800 -0.106 0.000 2.274 15 Q HA 0.257 4.597 4.340 0.001 0.000 0.268 15 Q C -1.456 174.422 176.000 -0.203 0.000 1.015 15 Q CA -0.741 54.987 55.803 -0.126 0.000 0.775 15 Q CB 1.629 30.306 28.738 -0.103 0.000 1.256 15 Q HN 0.386 nan 8.270 nan 0.000 0.442 16 K N 2.516 122.805 120.400 -0.184 0.000 2.276 16 K HA 0.391 4.712 4.320 0.001 0.000 0.285 16 K C -0.818 175.618 176.600 -0.274 0.000 1.062 16 K CA -0.458 55.692 56.287 -0.228 0.000 0.918 16 K CB 1.610 34.025 32.500 -0.142 0.000 1.055 16 K HN 0.313 nan 8.250 nan 0.000 0.477 17 V N 3.869 123.512 119.914 -0.452 0.000 2.532 17 V HA 0.120 4.241 4.120 0.001 0.000 0.295 17 V C 0.014 175.952 176.094 -0.259 0.000 1.041 17 V CA -0.810 61.218 62.300 -0.454 0.000 0.926 17 V CB 1.566 32.867 31.823 -0.870 0.000 0.992 17 V HN 0.761 nan 8.190 nan 0.000 0.457 18 E N 5.503 125.624 120.200 -0.133 0.000 2.134 18 E HA 0.437 4.788 4.350 0.001 0.000 0.278 18 E C -0.885 175.756 176.600 0.068 0.000 0.959 18 E CA -0.616 55.776 56.400 -0.013 0.000 0.783 18 E CB 1.594 31.300 29.700 0.009 0.000 1.095 18 E HN 0.489 nan 8.360 nan 0.000 0.399 19 L N 2.221 123.527 121.223 0.139 0.000 2.436 19 L HA 0.325 4.665 4.340 0.001 0.000 0.265 19 L C 0.489 177.487 176.870 0.214 0.000 1.168 19 L CA -0.860 54.121 54.840 0.236 0.000 0.815 19 L CB 1.050 43.257 42.059 0.247 0.000 1.109 19 L HN 0.505 nan 8.230 nan 0.000 0.462 20 V N -2.076 117.993 119.914 0.260 0.000 2.864 20 V HA 0.504 4.624 4.120 0.001 0.000 0.314 20 V C -0.710 175.535 176.094 0.251 0.000 1.073 20 V CA -1.115 61.323 62.300 0.230 0.000 0.956 20 V CB 1.920 33.884 31.823 0.235 0.000 1.023 20 V HN 0.523 nan 8.190 nan 0.000 0.435 21 D N 3.513 124.057 120.400 0.239 0.000 2.424 21 D HA 0.367 5.008 4.640 0.001 0.000 0.244 21 D C -2.431 174.018 176.300 0.249 0.000 1.134 21 D CA -0.984 53.152 54.000 0.226 0.000 0.881 21 D CB 0.990 41.905 40.800 0.191 0.000 1.191 21 D HN 0.498 nan 8.370 nan 0.000 0.445 22 P HA 0.045 nan 4.420 nan 0.000 0.269 22 P C -1.815 175.441 177.300 -0.074 0.000 1.217 22 P CA -0.798 62.340 63.100 0.063 0.000 0.783 22 P CB 0.206 31.886 31.700 -0.034 0.000 0.898 23 P HA 0.039 nan 4.420 nan 0.000 0.253 23 P C -0.274 176.955 177.300 -0.117 0.000 1.260 23 P CA 0.345 63.295 63.100 -0.250 0.000 0.800 23 P CB 0.089 31.555 31.700 -0.390 0.000 1.162 24 F N 0.058 120.115 119.950 0.179 0.000 2.406 24 F HA 0.244 4.771 4.527 0.001 0.000 0.327 24 F C 1.113 176.989 175.800 0.127 0.000 1.153 24 F CA -0.581 57.504 58.000 0.142 0.000 1.218 24 F CB 0.550 39.621 39.000 0.118 0.000 1.215 24 F HN -0.348 nan 8.300 nan 0.000 0.570 25 V N 0.683 120.764 119.914 0.278 0.000 2.735 25 V HA 0.204 4.324 4.120 0.001 0.000 0.310 25 V C -0.018 176.187 176.094 0.185 0.000 1.061 25 V CA -1.101 61.293 62.300 0.155 0.000 0.913 25 V CB 1.528 33.376 31.823 0.040 0.000 1.005 25 V HN 0.799 nan 8.190 nan 0.000 0.428 26 H N 2.695 121.906 119.070 0.236 0.000 2.913 26 H HA 0.443 4.999 4.556 0.001 0.000 0.365 26 H C 0.224 175.732 175.328 0.300 0.000 1.155 26 H CA -0.010 56.176 56.048 0.230 0.000 1.417 26 H CB 0.864 30.760 29.762 0.224 0.000 1.386 26 H HN 0.795 nan 8.280 nan 0.000 0.614 27 A N 3.221 126.286 122.820 0.408 0.000 2.498 27 A HA 0.207 4.527 4.320 0.001 0.000 0.239 27 A C 0.133 177.978 177.584 0.434 0.000 1.068 27 A CA 0.465 52.669 52.037 0.277 0.000 0.766 27 A CB -0.254 18.835 19.000 0.148 0.000 1.003 27 A HN 1.066 nan 8.150 nan 0.000 0.497 28 H N -0.785 118.392 119.070 0.178 0.000 2.917 28 H HA 0.617 5.174 4.556 0.001 0.000 0.299 28 H C -1.210 174.195 175.328 0.129 0.000 1.418 28 H CA -0.269 55.893 56.048 0.191 0.000 1.138 28 H CB 0.598 30.471 29.762 0.186 0.000 1.830 28 H HN 0.875 nan 8.280 nan 0.000 0.514 29 S N 0.189 116.003 115.700 0.191 0.000 2.482 29 S HA 0.220 4.691 4.470 0.001 0.000 0.303 29 S C 0.679 175.429 174.600 0.249 0.000 1.091 29 S CA -0.758 57.482 58.200 0.066 0.000 1.057 29 S CB 2.855 66.076 63.200 0.034 0.000 1.031 29 S HN 0.707 nan 8.310 nan 0.000 0.485 30 Q N 1.078 120.920 119.800 0.070 0.000 2.020 30 Q HA -0.019 4.321 4.340 0.001 0.000 0.202 30 Q C 0.171 176.308 176.000 0.227 0.000 0.982 30 Q CA 1.254 57.120 55.803 0.106 0.000 0.838 30 Q CB -0.161 28.457 28.738 -0.201 0.000 0.899 30 Q HN 0.666 nan 8.270 nan 0.000 0.423 31 V N 1.447 121.394 119.914 0.056 0.000 2.498 31 V HA 0.292 4.413 4.120 0.001 0.000 0.279 31 V C 0.027 176.021 176.094 -0.167 0.000 1.048 31 V CA -0.662 61.632 62.300 -0.009 0.000 0.967 31 V CB 1.007 32.803 31.823 -0.045 0.000 0.988 31 V HN 0.283 nan 8.190 nan 0.000 0.473 32 A N 4.495 127.055 122.820 -0.434 0.000 2.565 32 A HA 0.150 4.470 4.320 0.001 0.000 0.237 32 A C 0.397 177.813 177.584 -0.280 0.000 1.053 32 A CA 0.091 51.720 52.037 -0.680 0.000 0.755 32 A CB -0.108 18.562 19.000 -0.549 0.000 0.980 32 A HN 0.879 nan 8.150 nan 0.000 0.506 33 E N 1.482 121.555 120.200 -0.213 0.000 2.028 33 E HA 0.472 4.822 4.350 0.001 0.000 0.266 33 E C 0.627 177.175 176.600 -0.086 0.000 0.962 33 E CA 0.492 56.827 56.400 -0.108 0.000 0.784 33 E CB 0.663 30.323 29.700 -0.066 0.000 1.114 33 E HN 1.329 nan 8.360 nan 0.000 0.414 34 G N 2.162 110.917 108.800 -0.075 0.000 2.698 34 G HA2 -0.161 3.800 3.960 0.001 0.000 0.225 34 G HA3 -0.161 3.800 3.960 0.001 0.000 0.225 34 G C 0.311 175.181 174.900 -0.051 0.000 1.345 34 G CA -0.801 44.267 45.100 -0.052 0.000 0.871 34 G HN 0.648 nan 8.290 nan 0.000 0.540 35 G N -0.214 108.569 108.800 -0.029 0.000 2.553 35 G HA2 0.632 4.593 3.960 0.001 0.000 0.278 35 G HA3 0.632 4.593 3.960 0.001 0.000 0.278 35 G C -2.119 172.780 174.900 -0.002 0.000 1.349 35 G CA -0.198 44.893 45.100 -0.015 0.000 1.037 35 G HN 0.702 nan 8.290 nan 0.000 0.508 36 P HA 0.174 nan 4.420 nan 0.000 0.265 36 P C -0.436 176.907 177.300 0.072 0.000 1.193 36 P CA 0.450 63.584 63.100 0.058 0.000 0.765 36 P CB 0.504 32.260 31.700 0.094 0.000 0.823 37 K N 0.434 120.883 120.400 0.081 0.000 2.409 37 K HA 0.676 4.996 4.320 0.001 0.000 0.252 37 K C -1.329 175.327 176.600 0.092 0.000 1.036 37 K CA -1.189 55.133 56.287 0.058 0.000 0.871 37 K CB 1.104 33.611 32.500 0.012 0.000 1.374 37 K HN -0.048 nan 8.250 nan 0.000 0.459 38 V N 2.073 122.001 119.914 0.023 0.000 2.318 38 V HA 0.162 4.283 4.120 0.001 0.000 0.271 38 V C -0.505 175.555 176.094 -0.057 0.000 1.030 38 V CA -0.801 61.503 62.300 0.005 0.000 0.844 38 V CB 1.133 32.913 31.823 -0.070 0.000 1.015 38 V HN 0.494 nan 8.190 nan 0.000 0.460 39 V N 5.291 125.165 119.914 -0.067 0.000 2.406 39 V HA 0.316 4.437 4.120 0.001 0.000 0.272 39 V C 0.299 176.225 176.094 -0.280 0.000 1.043 39 V CA -0.594 61.591 62.300 -0.191 0.000 0.915 39 V CB 0.915 32.664 31.823 -0.123 0.000 0.988 39 V HN 0.876 nan 8.190 nan 0.000 0.466 40 E N 4.544 124.503 120.200 -0.402 0.000 2.197 40 E HA 0.657 5.007 4.350 0.001 0.000 0.281 40 E C -1.349 174.924 176.600 -0.546 0.000 0.995 40 E CA -0.248 55.964 56.400 -0.314 0.000 0.808 40 E CB 1.552 31.137 29.700 -0.192 0.000 1.093 40 E HN 0.551 nan 8.360 nan 0.000 0.394 41 F N 0.270 120.180 119.950 -0.067 0.000 2.599 41 F HA 0.466 4.994 4.527 0.000 0.000 0.311 41 F C 0.022 175.810 175.800 -0.020 0.000 1.076 41 F CA -0.757 57.213 58.000 -0.051 0.000 0.937 41 F CB 2.499 41.471 39.000 -0.046 0.000 1.282 41 F HN 0.158 nan 8.300 nan 0.000 0.460 42 T N 3.186 117.857 114.554 0.194 0.000 2.921 42 T HA 0.671 5.021 4.350 0.001 0.000 0.297 42 T C -0.789 173.989 174.700 0.130 0.000 1.013 42 T CA -0.663 61.513 62.100 0.127 0.000 0.990 42 T CB 1.342 70.257 68.868 0.079 0.000 1.023 42 T HN 0.418 nan 8.240 nan 0.000 0.447 43 M N 2.819 122.492 119.600 0.120 0.000 2.326 43 M HA 0.481 4.961 4.480 0.001 0.000 0.292 43 M C -1.148 175.233 176.300 0.134 0.000 1.081 43 M CA -0.974 54.406 55.300 0.134 0.000 0.919 43 M CB 2.543 35.228 32.600 0.142 0.000 1.634 43 M HN 0.249 nan 8.290 nan 0.000 0.451 44 V N 4.215 124.198 119.914 0.116 0.000 2.427 44 V HA 0.461 4.582 4.120 0.001 0.000 0.286 44 V C 0.040 176.176 176.094 0.071 0.000 1.034 44 V CA -0.602 61.750 62.300 0.086 0.000 0.893 44 V CB 1.714 33.575 31.823 0.063 0.000 0.982 44 V HN 0.703 nan 8.190 nan 0.000 0.452 45 I N 4.624 125.208 120.570 0.023 0.000 2.395 45 I HA 0.314 4.484 4.170 0.001 0.000 0.289 45 I C 0.184 176.241 176.117 -0.100 0.000 1.023 45 I CA -0.039 61.200 61.300 -0.101 0.000 1.350 45 I CB 0.666 38.521 38.000 -0.241 0.000 1.409 45 I HN 0.555 nan 8.210 nan 0.000 0.507 46 E N 6.648 126.773 120.200 -0.125 0.000 2.216 46 E HA 0.300 4.651 4.350 0.001 0.000 0.260 46 E C -1.056 175.475 176.600 -0.115 0.000 0.880 46 E CA -0.532 55.819 56.400 -0.082 0.000 0.765 46 E CB 1.794 31.472 29.700 -0.037 0.000 1.174 46 E HN 0.523 nan 8.360 nan 0.000 0.417 47 E N 3.245 123.396 120.200 -0.082 0.000 2.152 47 E HA 0.218 4.569 4.350 0.001 0.000 0.285 47 E C -0.140 176.436 176.600 -0.039 0.000 1.043 47 E CA -0.169 56.191 56.400 -0.067 0.000 0.839 47 E CB 0.877 30.574 29.700 -0.005 0.000 1.069 47 E HN 0.345 nan 8.360 nan 0.000 0.399 48 K N 1.708 122.070 120.400 -0.065 0.000 2.556 48 K HA 0.437 4.757 4.320 0.001 0.000 0.274 48 K C -0.935 175.575 176.600 -0.150 0.000 0.966 48 K CA -1.099 55.142 56.287 -0.077 0.000 0.865 48 K CB 1.650 34.111 32.500 -0.064 0.000 1.444 48 K HN 0.035 nan 8.250 nan 0.000 0.433 49 K N 1.859 122.143 120.400 -0.194 0.000 2.249 49 K HA 0.377 4.697 4.320 0.001 0.000 0.280 49 K C -0.126 176.351 176.600 -0.204 0.000 1.033 49 K CA -0.513 55.598 56.287 -0.293 0.000 0.946 49 K CB 0.593 32.919 32.500 -0.290 0.000 1.005 49 K HN 0.617 nan 8.250 nan 0.000 0.469 50 I N -1.191 119.239 120.570 -0.234 0.000 2.730 50 I HA 0.422 4.593 4.170 0.001 0.000 0.298 50 I C -0.734 175.248 176.117 -0.225 0.000 1.089 50 I CA -1.303 59.883 61.300 -0.190 0.000 1.041 50 I CB 1.975 39.875 38.000 -0.167 0.000 1.235 50 I HN 0.079 nan 8.210 nan 0.000 0.423 51 V N 5.848 125.657 119.914 -0.174 0.000 2.370 51 V HA 0.275 4.395 4.120 0.001 0.000 0.279 51 V C 0.995 176.980 176.094 -0.183 0.000 1.029 51 V CA -0.368 61.828 62.300 -0.174 0.000 0.870 51 V CB 1.291 33.045 31.823 -0.114 0.000 0.984 51 V HN 0.842 nan 8.190 nan 0.000 0.451 52 I N 0.544 120.957 120.570 -0.261 0.000 3.968 52 I HA 0.392 4.563 4.170 0.001 0.000 0.328 52 I C 0.230 176.255 176.117 -0.153 0.000 1.290 52 I CA 0.069 61.223 61.300 -0.243 0.000 1.163 52 I CB 0.439 38.178 38.000 -0.434 0.000 1.024 52 I HN 0.665 nan 8.210 nan 0.000 0.413 53 D N -0.218 120.108 120.400 -0.122 0.000 2.626 53 D HA 0.118 4.759 4.640 0.001 0.000 0.278 53 D C -0.194 176.097 176.300 -0.015 0.000 1.211 53 D CA -0.379 53.608 54.000 -0.023 0.000 0.903 53 D CB 0.553 41.399 40.800 0.076 0.000 1.408 53 D HN 0.057 nan 8.370 nan 0.000 0.454 54 D N -1.015 119.392 120.400 0.010 0.000 2.363 54 D HA 0.140 4.780 4.640 0.001 0.000 0.226 54 D C 1.104 177.416 176.300 0.020 0.000 1.020 54 D CA 0.340 54.345 54.000 0.008 0.000 0.892 54 D CB -0.274 40.532 40.800 0.011 0.000 0.900 54 D HN 0.437 nan 8.370 nan 0.000 0.531 55 A N -0.181 122.663 122.820 0.039 0.000 2.345 55 A HA 0.584 4.904 4.320 0.001 0.000 0.225 55 A C 1.846 179.454 177.584 0.040 0.000 1.243 55 A CA 0.151 52.223 52.037 0.059 0.000 0.875 55 A CB -0.519 18.554 19.000 0.121 0.000 0.929 55 A HN 0.500 nan 8.150 nan 0.000 0.502 56 G N -0.529 108.273 108.800 0.002 0.000 2.143 56 G HA2 -0.240 3.721 3.960 0.001 0.000 0.248 56 G HA3 -0.240 3.721 3.960 0.001 0.000 0.248 56 G C 0.334 175.205 174.900 -0.048 0.000 0.991 56 G CA 0.400 45.485 45.100 -0.024 0.000 0.689 56 G HN 0.598 nan 8.290 nan 0.000 0.522 57 T N 1.191 115.701 114.554 -0.072 0.000 2.902 57 T HA 0.396 4.746 4.350 0.001 0.000 0.301 57 T C 0.437 174.996 174.700 -0.234 0.000 1.012 57 T CA 0.604 62.610 62.100 -0.157 0.000 1.151 57 T CB 1.058 69.712 68.868 -0.356 0.000 0.946 57 T HN 0.490 nan 8.240 nan 0.000 0.542 58 E N 1.426 121.514 120.200 -0.187 0.000 2.202 58 E HA 0.624 4.975 4.350 0.001 0.000 0.272 58 E C -0.921 175.527 176.600 -0.254 0.000 0.951 58 E CA -0.871 55.400 56.400 -0.214 0.000 0.813 58 E CB 1.922 31.541 29.700 -0.136 0.000 1.151 58 E HN 0.238 nan 8.360 nan 0.000 0.398 59 V N 2.133 121.835 119.914 -0.353 0.000 2.789 59 V HA 0.141 4.262 4.120 0.001 0.000 0.311 59 V C -0.673 175.247 176.094 -0.290 0.000 1.073 59 V CA -0.789 61.290 62.300 -0.367 0.000 0.921 59 V CB 1.934 33.278 31.823 -0.799 0.000 1.009 59 V HN 0.706 nan 8.190 nan 0.000 0.426 60 H N 3.491 122.468 119.070 -0.154 0.000 2.908 60 H HA 0.453 5.010 4.556 0.001 0.000 0.269 60 H C 0.383 175.605 175.328 -0.177 0.000 1.303 60 H CA 0.056 56.031 56.048 -0.122 0.000 1.341 60 H CB 1.098 30.820 29.762 -0.067 0.000 1.519 60 H HN 0.789 nan 8.280 nan 0.000 0.505 61 A N 4.103 126.842 122.820 -0.135 0.000 2.407 61 A HA 0.344 4.665 4.320 0.001 0.000 0.248 61 A C 0.458 177.953 177.584 -0.149 0.000 1.082 61 A CA -0.262 51.705 52.037 -0.117 0.000 0.785 61 A CB 0.365 19.311 19.000 -0.090 0.000 1.020 61 A HN 0.740 nan 8.150 nan 0.000 0.489 62 M N 2.575 122.058 119.600 -0.196 0.000 2.016 62 M HA 0.402 4.882 4.480 0.001 0.000 0.315 62 M C -0.130 175.985 176.300 -0.310 0.000 0.930 62 M CA 0.045 55.161 55.300 -0.307 0.000 0.899 62 M CB 1.313 33.676 32.600 -0.394 0.000 1.401 62 M HN 0.737 nan 8.290 nan 0.000 0.386 63 A N 2.561 125.235 122.820 -0.242 0.000 2.271 63 A HA 0.762 5.082 4.320 0.001 0.000 0.317 63 A C -0.829 176.683 177.584 -0.120 0.000 1.245 63 A CA -0.461 51.491 52.037 -0.141 0.000 0.857 63 A CB 0.360 19.338 19.000 -0.036 0.000 1.175 63 A HN 0.626 nan 8.150 nan 0.000 0.512 64 F N 2.095 122.051 119.950 0.010 0.000 2.504 64 F HA 0.166 4.694 4.527 0.001 0.000 0.369 64 F C 1.434 177.272 175.800 0.064 0.000 1.082 64 F CA 1.097 59.124 58.000 0.045 0.000 1.216 64 F CB 0.295 39.386 39.000 0.152 0.000 1.108 64 F HN 0.854 nan 8.300 nan 0.000 0.554 65 N N 1.927 120.771 118.700 0.240 0.000 2.753 65 N HA -0.232 4.509 4.740 0.001 0.000 0.251 65 N C 0.970 176.552 175.510 0.119 0.000 1.097 65 N CA 1.362 54.513 53.050 0.168 0.000 0.786 65 N CB -1.045 37.557 38.487 0.192 0.000 1.137 65 N HN 1.128 nan 8.380 nan 0.000 0.566 66 G N -2.667 106.183 108.800 0.083 0.000 2.179 66 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 66 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 66 G C 0.159 175.091 174.900 0.053 0.000 0.977 66 G CA 1.413 46.541 45.100 0.048 0.000 0.641 66 G HN 1.371 nan 8.290 nan 0.000 0.533 67 T N -2.823 111.783 114.554 0.087 0.000 2.916 67 T HA 0.742 5.092 4.350 0.001 0.000 0.292 67 T C -0.739 174.011 174.700 0.083 0.000 1.064 67 T CA -0.481 61.666 62.100 0.078 0.000 1.011 67 T CB 3.048 71.973 68.868 0.095 0.000 1.152 67 T HN 0.871 nan 8.240 nan 0.000 0.510 68 V N 3.636 123.583 119.914 0.055 0.000 2.409 68 V HA 0.485 4.605 4.120 0.001 0.000 0.290 68 V C -2.140 173.949 176.094 -0.008 0.000 1.017 68 V CA -1.780 60.548 62.300 0.048 0.000 0.841 68 V CB 1.604 33.478 31.823 0.086 0.000 1.003 68 V HN 0.861 nan 8.190 nan 0.000 0.426 69 P HA 0.239 nan 4.420 nan 0.000 0.275 69 P C 0.324 177.694 177.300 0.116 0.000 1.266 69 P CA 0.016 63.119 63.100 0.005 0.000 0.793 69 P CB 1.059 32.717 31.700 -0.071 0.000 1.074 70 G N 0.256 109.164 108.800 0.180 0.000 2.636 70 G HA2 0.324 4.284 3.960 0.001 0.000 0.246 70 G HA3 0.324 4.284 3.960 0.001 0.000 0.246 70 G C -2.277 172.808 174.900 0.309 0.000 1.216 70 G CA -1.044 44.238 45.100 0.303 0.000 0.854 70 G HN 0.426 nan 8.290 nan 0.000 0.572 71 P HA 0.117 nan 4.420 nan 0.000 0.272 71 P C -0.425 177.008 177.300 0.223 0.000 1.230 71 P CA -0.542 62.732 63.100 0.289 0.000 0.788 71 P CB 1.194 33.043 31.700 0.248 0.000 0.949 72 L N 2.743 124.037 121.223 0.118 0.000 2.319 72 L HA 0.273 4.613 4.340 0.001 0.000 0.280 72 L C 0.182 177.052 176.870 -0.001 0.000 1.099 72 L CA 0.220 54.984 54.840 -0.127 0.000 0.828 72 L CB -0.139 41.746 42.059 -0.290 0.000 1.150 72 L HN 0.295 nan 8.230 nan 0.000 0.442 73 M N 5.272 124.834 119.600 -0.062 0.000 2.268 73 M HA 0.469 4.949 4.480 0.001 0.000 0.344 73 M C -1.061 175.234 176.300 -0.009 0.000 1.106 73 M CA -0.703 54.517 55.300 -0.134 0.000 1.010 73 M CB 1.793 33.952 32.600 -0.736 0.000 1.649 73 M HN 0.268 nan 8.290 nan 0.000 0.443 74 V N 4.491 124.574 119.914 0.281 0.000 2.448 74 V HA 0.732 4.853 4.120 0.001 0.000 0.295 74 V C -0.167 176.073 176.094 0.243 0.000 1.025 74 V CA -0.700 61.633 62.300 0.054 0.000 0.859 74 V CB 1.580 33.184 31.823 -0.366 0.000 0.988 74 V HN 0.771 nan 8.190 nan 0.000 0.431 75 V N 1.894 121.848 119.914 0.065 0.000 3.105 75 V HA 0.748 4.868 4.120 0.001 0.000 0.311 75 V C -1.094 174.927 176.094 -0.121 0.000 1.287 75 V CA -0.877 61.472 62.300 0.082 0.000 1.066 75 V CB 2.289 34.158 31.823 0.077 0.000 1.105 75 V HN 0.818 nan 8.190 nan 0.000 0.462 76 H N -0.409 118.696 119.070 0.059 0.000 2.670 76 H HA 0.567 5.124 4.556 0.001 0.000 0.361 76 H C -0.267 175.072 175.328 0.019 0.000 1.169 76 H CA -0.289 55.791 56.048 0.052 0.000 1.198 76 H CB 1.406 31.195 29.762 0.044 0.000 1.700 76 H HN 0.911 nan 8.280 nan 0.000 0.542 77 Q N 1.265 121.150 119.800 0.142 0.000 2.283 77 Q HA -0.110 4.230 4.340 0.001 0.000 0.301 77 Q C -0.387 175.623 176.000 0.016 0.000 1.063 77 Q CA 0.693 56.539 55.803 0.071 0.000 0.952 77 Q CB 0.135 28.927 28.738 0.090 0.000 1.166 77 Q HN 0.725 nan 8.270 nan 0.000 0.381 78 D N 1.655 122.012 120.400 -0.072 0.000 3.006 78 D HA -0.165 4.475 4.640 0.001 0.000 0.205 78 D C -0.867 175.290 176.300 -0.237 0.000 1.075 78 D CA 1.151 55.054 54.000 -0.162 0.000 1.000 78 D CB -0.566 40.188 40.800 -0.077 0.000 1.097 78 D HN 0.597 nan 8.370 nan 0.000 0.426 79 D N -0.982 119.319 120.400 -0.164 0.000 2.411 79 D HA 0.335 4.976 4.640 0.001 0.000 0.251 79 D C 0.292 176.391 176.300 -0.335 0.000 1.201 79 D CA 0.097 54.035 54.000 -0.104 0.000 0.996 79 D CB 0.351 41.150 40.800 -0.001 0.000 1.101 79 D HN -0.005 nan 8.370 nan 0.000 0.504 80 Y N -0.049 120.163 120.300 -0.147 0.000 2.409 80 Y HA 0.428 4.978 4.550 0.000 0.000 0.339 80 Y C 0.032 175.737 175.900 -0.324 0.000 1.033 80 Y CA -0.824 57.126 58.100 -0.251 0.000 1.094 80 Y CB 1.452 39.808 38.460 -0.174 0.000 1.210 80 Y HN 0.089 nan 8.280 nan 0.000 0.456 81 L N 3.344 124.265 121.223 -0.503 0.000 2.305 81 L HA 0.510 4.851 4.340 0.001 0.000 0.284 81 L C -0.771 175.884 176.870 -0.359 0.000 1.013 81 L CA -0.453 54.107 54.840 -0.466 0.000 0.819 81 L CB 1.079 42.590 42.059 -0.913 0.000 1.227 81 L HN 0.726 nan 8.230 nan 0.000 0.417 82 E N 5.733 125.877 120.200 -0.093 0.000 2.141 82 E HA 0.300 4.651 4.350 0.001 0.000 0.259 82 E C -1.611 175.025 176.600 0.059 0.000 0.883 82 E CA -0.557 55.820 56.400 -0.038 0.000 0.744 82 E CB 1.369 31.045 29.700 -0.039 0.000 1.150 82 E HN 0.545 nan 8.360 nan 0.000 0.420 83 L N 4.534 125.799 121.223 0.071 0.000 2.296 83 L HA 0.466 4.806 4.340 0.001 0.000 0.286 83 L C -0.836 176.101 176.870 0.112 0.000 1.023 83 L CA -0.281 54.640 54.840 0.136 0.000 0.812 83 L CB 1.731 43.896 42.059 0.177 0.000 1.223 83 L HN 0.550 nan 8.230 nan 0.000 0.421 84 T N 6.101 120.718 114.554 0.105 0.000 2.733 84 T HA 0.372 4.722 4.350 0.001 0.000 0.294 84 T C -0.348 174.412 174.700 0.100 0.000 0.956 84 T CA -0.224 61.927 62.100 0.085 0.000 0.987 84 T CB 0.993 69.899 68.868 0.063 0.000 0.920 84 T HN 0.368 nan 8.240 nan 0.000 0.470 85 L N 5.867 127.153 121.223 0.105 0.000 2.313 85 L HA 0.673 5.013 4.340 0.001 0.000 0.283 85 L C -1.098 175.838 176.870 0.110 0.000 1.013 85 L CA -0.514 54.400 54.840 0.123 0.000 0.816 85 L CB 0.795 42.943 42.059 0.148 0.000 1.236 85 L HN 0.592 nan 8.230 nan 0.000 0.419 86 I N 4.500 125.134 120.570 0.107 0.000 2.433 86 I HA 0.385 4.556 4.170 0.001 0.000 0.292 86 I C -0.547 175.620 176.117 0.083 0.000 1.001 86 I CA -0.614 60.737 61.300 0.086 0.000 1.119 86 I CB 1.766 39.808 38.000 0.070 0.000 1.289 86 I HN 0.552 nan 8.210 nan 0.000 0.438 87 N N 8.123 126.874 118.700 0.085 0.000 2.621 87 N HA 0.412 5.153 4.740 0.001 0.000 0.237 87 N C -2.736 172.819 175.510 0.075 0.000 0.997 87 N CA -2.186 50.921 53.050 0.095 0.000 0.918 87 N CB 1.139 39.710 38.487 0.141 0.000 1.122 87 N HN 0.137 nan 8.380 nan 0.000 0.510 88 P HA 0.018 nan 4.420 nan 0.000 0.267 88 P C 0.554 177.883 177.300 0.049 0.000 1.200 88 P CA 0.086 63.214 63.100 0.047 0.000 0.772 88 P CB 0.507 32.229 31.700 0.036 0.000 0.855 89 E N 0.651 120.875 120.200 0.040 0.000 2.333 89 E HA -0.167 4.184 4.350 0.001 0.000 0.198 89 E C 0.803 177.424 176.600 0.036 0.000 1.007 89 E CA 1.428 57.850 56.400 0.036 0.000 0.845 89 E CB -0.893 28.825 29.700 0.029 0.000 0.766 89 E HN 0.469 nan 8.360 nan 0.000 0.507 90 T N -1.450 113.125 114.554 0.035 0.000 3.072 90 T HA -0.008 4.343 4.350 0.001 0.000 0.266 90 T C 0.769 175.493 174.700 0.040 0.000 1.127 90 T CA 0.040 62.160 62.100 0.033 0.000 1.107 90 T CB -0.205 68.680 68.868 0.027 0.000 0.910 90 T HN -0.014 nan 8.240 nan 0.000 0.513 91 N N 1.893 120.624 118.700 0.051 0.000 2.434 91 N HA 0.310 5.050 4.740 0.001 0.000 0.266 91 N C 1.292 176.841 175.510 0.065 0.000 1.223 91 N CA 0.355 53.447 53.050 0.071 0.000 0.972 91 N CB 1.459 40.014 38.487 0.113 0.000 1.207 91 N HN 0.445 nan 8.380 nan 0.000 0.525 92 T N -3.017 111.578 114.554 0.068 0.000 2.975 92 T HA 0.372 4.722 4.350 0.001 0.000 0.257 92 T C 0.513 175.223 174.700 0.017 0.000 1.003 92 T CA 0.032 62.158 62.100 0.042 0.000 0.932 92 T CB -0.033 68.861 68.868 0.043 0.000 1.087 92 T HN 0.230 nan 8.240 nan 0.000 0.512 93 L N 1.346 122.561 121.223 -0.014 0.000 2.323 93 L HA 0.648 4.989 4.340 0.001 0.000 0.265 93 L C 0.040 176.719 176.870 -0.318 0.000 1.012 93 L CA -1.455 53.300 54.840 -0.142 0.000 0.820 93 L CB 2.004 43.949 42.059 -0.189 0.000 1.334 93 L HN 0.112 nan 8.230 nan 0.000 0.427 94 M N 1.679 121.125 119.600 -0.257 0.000 2.242 94 M HA 0.325 4.805 4.480 0.001 0.000 0.344 94 M C -1.088 174.959 176.300 -0.422 0.000 1.140 94 M CA 0.471 55.645 55.300 -0.210 0.000 1.160 94 M CB 0.335 32.878 32.600 -0.096 0.000 1.491 94 M HN 0.559 nan 8.290 nan 0.000 0.459 95 H N 2.225 121.325 119.070 0.051 0.000 2.977 95 H HA 0.578 5.134 4.556 0.001 0.000 0.350 95 H C -1.042 174.311 175.328 0.042 0.000 1.238 95 H CA -0.677 55.395 56.048 0.040 0.000 1.124 95 H CB 1.874 31.654 29.762 0.029 0.000 1.866 95 H HN 0.813 nan 8.280 nan 0.000 0.550 96 N N 0.277 119.101 118.700 0.206 0.000 3.364 96 N HA 0.393 5.133 4.740 0.001 0.000 0.294 96 N C -1.548 174.090 175.510 0.213 0.000 1.562 96 N CA -0.699 52.448 53.050 0.162 0.000 0.862 96 N CB 1.882 40.420 38.487 0.085 0.000 1.691 96 N HN 0.632 nan 8.380 nan 0.000 0.572 97 I N -0.668 119.970 120.570 0.113 0.000 2.692 97 I HA 0.390 4.560 4.170 0.001 0.000 0.293 97 I C -1.881 174.156 176.117 -0.134 0.000 1.200 97 I CA -0.495 60.799 61.300 -0.010 0.000 1.036 97 I CB 1.952 39.839 38.000 -0.189 0.000 1.258 97 I HN 0.639 nan 8.210 nan 0.000 0.421 98 D N 7.053 127.278 120.400 -0.292 0.000 2.471 98 D HA 0.324 4.964 4.640 0.001 0.000 0.245 98 D C -1.615 174.479 176.300 -0.343 0.000 1.116 98 D CA -0.104 53.734 54.000 -0.270 0.000 0.853 98 D CB 0.885 41.470 40.800 -0.358 0.000 1.123 98 D HN 0.209 nan 8.370 nan 0.000 0.540 99 F N 2.965 122.779 119.950 -0.226 0.000 2.371 99 F HA 0.258 4.785 4.527 0.001 0.000 0.363 99 F C 1.897 177.595 175.800 -0.170 0.000 1.122 99 F CA -0.479 57.370 58.000 -0.252 0.000 1.129 99 F CB 1.097 39.756 39.000 -0.569 0.000 1.173 99 F HN 0.514 nan 8.300 nan 0.000 0.489 100 H N 1.983 121.057 119.070 0.008 0.000 2.518 100 H HA -0.104 4.452 4.556 0.001 0.000 0.289 100 H C 1.867 177.089 175.328 -0.177 0.000 1.051 100 H CA 0.577 56.645 56.048 0.033 0.000 1.280 100 H CB 0.468 30.367 29.762 0.228 0.000 1.380 100 H HN 0.749 nan 8.280 nan 0.000 0.566 101 A N 0.973 123.579 122.820 -0.355 0.000 2.119 101 A HA 0.279 4.600 4.320 0.001 0.000 0.216 101 A C 1.398 178.556 177.584 -0.709 0.000 1.152 101 A CA 0.496 51.868 52.037 -1.108 0.000 0.708 101 A CB 0.002 18.448 19.000 -0.923 0.000 0.805 101 A HN 0.314 nan 8.150 nan 0.000 0.460 102 A N -0.810 121.573 122.820 -0.729 0.000 2.264 102 A HA 0.617 4.938 4.320 0.001 0.000 0.304 102 A C -0.015 177.370 177.584 -0.332 0.000 1.100 102 A CA -0.156 51.418 52.037 -0.772 0.000 0.839 102 A CB 0.408 18.621 19.000 -1.311 0.000 1.121 102 A HN 0.154 nan 8.150 nan 0.000 0.496 103 T N 0.582 115.015 114.554 -0.202 0.000 2.791 103 T HA 0.666 5.016 4.350 0.001 0.000 0.288 103 T C 0.008 174.671 174.700 -0.061 0.000 0.999 103 T CA 0.537 62.578 62.100 -0.098 0.000 0.952 103 T CB 0.801 69.639 68.868 -0.051 0.000 0.938 103 T HN 2.141 nan 8.240 nan 0.000 0.444 104 G N 1.978 110.747 108.800 -0.051 0.000 2.576 104 G HA2 0.432 4.392 3.960 0.001 0.000 0.686 104 G HA3 0.432 4.392 3.960 0.001 0.000 0.686 104 G C 0.094 174.981 174.900 -0.021 0.000 1.242 104 G CA -0.356 44.729 45.100 -0.024 0.000 0.819 104 G HN 1.702 nan 8.290 nan 0.000 0.655 105 A N 0.040 122.857 122.820 -0.005 0.000 2.415 105 A HA 0.108 4.428 4.320 0.001 0.000 0.292 105 A C 1.455 179.039 177.584 -0.000 0.000 1.452 105 A CA 1.657 53.696 52.037 0.003 0.000 0.750 105 A CB -1.814 17.195 19.000 0.014 0.000 1.099 105 A HN 2.527 nan 8.150 nan 0.000 0.391 106 L N -3.044 118.177 121.223 -0.004 0.000 3.660 106 L HA -0.275 4.066 4.340 0.001 0.000 0.440 106 L C 1.614 178.476 176.870 -0.014 0.000 1.262 106 L CA 0.853 55.692 54.840 -0.001 0.000 0.837 106 L CB -2.015 40.051 42.059 0.013 0.000 1.689 106 L HN 2.354 nan 8.230 nan 0.000 0.890 107 G N -1.478 107.300 108.800 -0.037 0.000 2.166 107 G HA2 0.005 3.966 3.960 0.001 0.000 0.260 107 G HA3 0.005 3.966 3.960 0.001 0.000 0.260 107 G C 1.152 176.030 174.900 -0.037 0.000 0.986 107 G CA 0.753 45.814 45.100 -0.066 0.000 0.683 107 G HN 1.898 nan 8.290 nan 0.000 0.527 108 G N -1.960 106.836 108.800 -0.007 0.000 2.201 108 G HA2 0.113 4.073 3.960 0.001 0.000 0.212 108 G HA3 0.113 4.073 3.960 0.001 0.000 0.212 108 G C 1.946 176.874 174.900 0.047 0.000 0.994 108 G CA 1.048 46.176 45.100 0.047 0.000 0.644 108 G HN 1.845 nan 8.290 nan 0.000 0.508 109 G N 0.830 109.639 108.800 0.016 0.000 2.442 109 G HA2 0.184 4.145 3.960 0.001 0.000 0.219 109 G HA3 0.184 4.145 3.960 0.001 0.000 0.219 109 G C 1.706 176.623 174.900 0.028 0.000 1.141 109 G CA 1.776 46.886 45.100 0.016 0.000 0.763 109 G HN 1.497 nan 8.290 nan 0.000 0.554 110 G N 0.032 108.846 108.800 0.024 0.000 2.598 110 G HA2 0.121 4.082 3.960 0.001 0.000 0.215 110 G HA3 0.121 4.082 3.960 0.001 0.000 0.215 110 G C 1.393 176.312 174.900 0.030 0.000 1.131 110 G CA 0.224 45.339 45.100 0.024 0.000 0.785 110 G HN 0.447 nan 8.290 nan 0.000 0.539 111 L N 0.491 121.738 121.223 0.040 0.000 2.766 111 L HA 0.198 4.538 4.340 0.001 0.000 0.242 111 L C 1.647 178.552 176.870 0.058 0.000 1.136 111 L CA 0.711 55.579 54.840 0.046 0.000 0.933 111 L CB 0.654 42.744 42.059 0.051 0.000 1.241 111 L HN 0.221 nan 8.230 nan 0.000 0.522 112 T N -4.780 109.812 114.554 0.064 0.000 3.252 112 T HA 0.220 4.571 4.350 0.001 0.000 0.286 112 T C 0.324 175.070 174.700 0.077 0.000 1.013 112 T CA -0.417 61.731 62.100 0.080 0.000 0.914 112 T CB -0.072 68.858 68.868 0.104 0.000 1.131 112 T HN 0.064 nan 8.240 nan 0.000 0.529 113 E N 2.639 122.873 120.200 0.056 0.000 2.220 113 E HA 0.320 4.670 4.350 0.001 0.000 0.272 113 E C 0.015 176.645 176.600 0.050 0.000 1.099 113 E CA -0.182 56.247 56.400 0.047 0.000 0.907 113 E CB 0.353 30.067 29.700 0.025 0.000 1.022 113 E HN 0.701 nan 8.360 nan 0.000 0.428 114 I N 0.582 121.193 120.570 0.067 0.000 2.465 114 I HA 0.408 4.578 4.170 0.001 0.000 0.291 114 I C -0.333 175.820 176.117 0.059 0.000 1.014 114 I CA -0.992 60.348 61.300 0.067 0.000 1.093 114 I CB 1.595 39.648 38.000 0.088 0.000 1.267 114 I HN 0.191 nan 8.210 nan 0.000 0.431 115 N N 5.528 124.252 118.700 0.040 0.000 2.408 115 N HA 0.394 5.134 4.740 0.001 0.000 0.260 115 N C -2.605 172.934 175.510 0.048 0.000 1.242 115 N CA -1.301 51.766 53.050 0.028 0.000 0.959 115 N CB 0.565 39.062 38.487 0.017 0.000 1.201 115 N HN 0.441 nan 8.380 nan 0.000 0.511 116 P HA 0.044 nan 4.420 nan 0.000 0.264 116 P C 0.471 177.799 177.300 0.045 0.000 1.193 116 P CA 0.838 63.972 63.100 0.058 0.000 0.763 116 P CB 0.524 32.253 31.700 0.048 0.000 0.810 117 G N 1.631 110.460 108.800 0.048 0.000 2.194 117 G HA2 -0.184 3.776 3.960 0.001 0.000 0.236 117 G HA3 -0.184 3.776 3.960 0.001 0.000 0.236 117 G C -0.026 174.898 174.900 0.040 0.000 0.987 117 G CA -0.303 44.821 45.100 0.039 0.000 0.635 117 G HN 0.540 nan 8.290 nan 0.000 0.520 118 E N 0.092 120.321 120.200 0.048 0.000 2.249 118 E HA 0.669 5.020 4.350 0.001 0.000 0.263 118 E C -0.005 176.630 176.600 0.058 0.000 0.950 118 E CA -0.738 55.691 56.400 0.048 0.000 0.827 118 E CB 1.532 31.259 29.700 0.046 0.000 1.220 118 E HN 0.498 nan 8.360 nan 0.000 0.411 119 K N -0.573 119.859 120.400 0.054 0.000 2.509 119 K HA 0.702 5.023 4.320 0.001 0.000 0.266 119 K C -1.102 175.534 176.600 0.060 0.000 0.987 119 K CA -0.773 55.551 56.287 0.062 0.000 0.868 119 K CB 2.428 34.961 32.500 0.055 0.000 1.421 119 K HN 0.415 nan 8.250 nan 0.000 0.444 120 T N 0.441 115.036 114.554 0.069 0.000 2.853 120 T HA 0.555 4.905 4.350 0.001 0.000 0.311 120 T C -1.708 173.034 174.700 0.070 0.000 1.307 120 T CA -0.834 61.306 62.100 0.066 0.000 1.019 120 T CB 1.020 69.932 68.868 0.073 0.000 1.264 120 T HN 0.577 nan 8.240 nan 0.000 0.497 121 I N 3.648 124.255 120.570 0.061 0.000 2.439 121 I HA 0.502 4.672 4.170 0.001 0.000 0.285 121 I C -1.138 175.018 176.117 0.065 0.000 1.021 121 I CA -0.914 60.422 61.300 0.060 0.000 1.091 121 I CB 1.789 39.812 38.000 0.038 0.000 1.242 121 I HN 0.423 nan 8.210 nan 0.000 0.439 122 L N 7.385 128.660 121.223 0.087 0.000 2.334 122 L HA 0.645 4.986 4.340 0.001 0.000 0.276 122 L C -0.672 176.245 176.870 0.078 0.000 1.014 122 L CA -0.192 54.709 54.840 0.102 0.000 0.815 122 L CB 1.640 43.795 42.059 0.161 0.000 1.268 122 L HN 0.602 nan 8.230 nan 0.000 0.428 123 R N 4.315 124.862 120.500 0.079 0.000 2.575 123 R HA 0.643 4.983 4.340 0.001 0.000 0.293 123 R C -1.889 174.491 176.300 0.133 0.000 0.983 123 R CA -0.555 55.569 56.100 0.039 0.000 0.887 123 R CB 1.318 31.629 30.300 0.019 0.000 1.184 123 R HN 0.687 nan 8.270 nan 0.000 0.445 124 F N 0.705 120.626 119.950 -0.048 0.000 2.626 124 F HA 0.519 5.046 4.527 0.000 0.000 0.311 124 F C -1.341 174.403 175.800 -0.092 0.000 1.088 124 F CA -1.234 56.724 58.000 -0.070 0.000 0.949 124 F CB 1.352 40.245 39.000 -0.178 0.000 1.322 124 F HN 0.274 nan 8.300 nan 0.000 0.461 125 K N 2.183 122.609 120.400 0.043 0.000 2.248 125 K HA 0.678 4.998 4.320 0.001 0.000 0.281 125 K C -0.365 176.170 176.600 -0.108 0.000 1.054 125 K CA -0.581 55.506 56.287 -0.333 0.000 0.903 125 K CB 1.232 33.519 32.500 -0.354 0.000 1.077 125 K HN 0.932 nan 8.250 nan 0.000 0.474 126 A N 4.000 126.669 122.820 -0.252 0.000 2.990 126 A HA 0.048 4.368 4.320 0.001 0.000 0.282 126 A C 1.103 178.640 177.584 -0.077 0.000 1.688 126 A CA -0.196 51.793 52.037 -0.080 0.000 1.391 126 A CB -0.770 18.152 19.000 -0.129 0.000 1.112 126 A HN 0.928 nan 8.150 nan 0.000 0.588 127 T N -1.408 113.113 114.554 -0.056 0.000 3.035 127 T HA 0.057 4.407 4.350 0.001 0.000 0.268 127 T C 0.645 175.356 174.700 0.018 0.000 1.109 127 T CA 0.906 62.985 62.100 -0.036 0.000 1.119 127 T CB -0.196 68.654 68.868 -0.030 0.000 0.900 127 T HN 0.515 nan 8.240 nan 0.000 0.503 128 K N 2.667 123.092 120.400 0.042 0.000 2.323 128 K HA 0.442 4.762 4.320 0.001 0.000 0.259 128 K C -2.998 173.759 176.600 0.261 0.000 0.947 128 K CA -2.484 53.894 56.287 0.151 0.000 0.819 128 K CB 2.141 34.773 32.500 0.221 0.000 1.109 128 K HN 0.099 nan 8.250 nan 0.000 0.429 129 P HA 0.277 nan 4.420 nan 0.000 0.285 129 P C -0.211 177.133 177.300 0.073 0.000 1.259 129 P CA 0.041 63.295 63.100 0.256 0.000 0.794 129 P CB 1.529 33.388 31.700 0.265 0.000 0.940 130 G N 1.297 110.031 108.800 -0.110 0.000 2.369 130 G HA2 0.291 4.252 3.960 0.001 0.000 0.293 130 G HA3 0.291 4.252 3.960 0.001 0.000 0.293 130 G C -1.152 173.365 174.900 -0.639 0.000 1.301 130 G CA -0.354 44.071 45.100 -1.126 0.000 0.913 130 G HN 0.487 nan 8.290 nan 0.000 0.540 131 V N -1.980 117.450 119.914 -0.806 0.000 2.472 131 V HA 0.925 5.045 4.120 0.001 0.000 0.290 131 V C -0.481 175.355 176.094 -0.431 0.000 1.037 131 V CA -0.908 61.190 62.300 -0.337 0.000 0.908 131 V CB 0.858 32.549 31.823 -0.219 0.000 0.985 131 V HN 0.783 nan 8.190 nan 0.000 0.454 132 F N 1.522 121.436 119.950 -0.061 0.000 2.588 132 F HA 0.676 5.203 4.527 0.001 0.000 0.310 132 F C 0.062 175.852 175.800 -0.017 0.000 1.082 132 F CA -1.062 56.947 58.000 0.014 0.000 0.929 132 F CB 2.258 41.308 39.000 0.083 0.000 1.254 132 F HN 0.401 nan 8.300 nan 0.000 0.455 133 V N 2.124 122.124 119.914 0.144 0.000 2.881 133 V HA 0.217 4.337 4.120 0.001 0.000 0.303 133 V C -0.894 175.083 176.094 -0.195 0.000 1.070 133 V CA -0.327 61.901 62.300 -0.121 0.000 1.074 133 V CB 1.108 32.788 31.823 -0.238 0.000 1.012 133 V HN 0.639 nan 8.190 nan 0.000 0.482 134 Y N 2.203 122.337 120.300 -0.276 0.000 2.512 134 Y HA 0.868 5.419 4.550 0.001 0.000 0.348 134 Y C -0.662 175.061 175.900 -0.295 0.000 0.990 134 Y CA -1.504 56.309 58.100 -0.478 0.000 1.033 134 Y CB 1.347 39.316 38.460 -0.818 0.000 1.259 134 Y HN 0.866 nan 8.280 nan 0.000 0.461 135 H N 0.178 119.216 119.070 -0.055 0.000 3.037 135 H HA 0.504 5.061 4.556 0.001 0.000 0.336 135 H C -1.532 173.937 175.328 0.235 0.000 1.323 135 H CA -1.486 54.639 56.048 0.128 0.000 1.159 135 H CB 0.787 30.560 29.762 0.018 0.000 1.882 135 H HN 1.136 nan 8.280 nan 0.000 0.535 136 C N 1.952 121.562 119.300 0.516 0.000 2.652 136 C HA 0.777 5.237 4.460 0.001 0.000 0.412 136 C C 0.691 175.878 174.990 0.328 0.000 1.294 136 C CA 0.668 59.902 59.018 0.360 0.000 2.127 136 C CB -1.012 26.899 27.740 0.285 0.000 2.691 136 C HN 0.996 nan 8.230 nan 0.000 0.615 137 A N 6.448 129.359 122.820 0.153 0.000 3.307 137 A HA 0.532 4.852 4.320 0.001 0.000 0.289 137 A C -2.943 174.650 177.584 0.015 0.000 1.138 137 A CA -0.708 51.412 52.037 0.139 0.000 0.860 137 A CB 0.258 19.365 19.000 0.179 0.000 1.318 137 A HN 0.716 nan 8.150 nan 0.000 0.551 138 P HA 0.375 nan 4.420 nan 0.000 0.282 138 P C -2.682 174.586 177.300 -0.054 0.000 1.262 138 P CA -1.158 61.858 63.100 -0.140 0.000 0.773 138 P CB 0.314 31.799 31.700 -0.359 0.000 0.879 139 P HA -0.046 nan 4.420 nan 0.000 0.260 139 P C 1.173 178.478 177.300 0.007 0.000 1.172 139 P CA 1.705 64.808 63.100 0.005 0.000 0.760 139 P CB -0.031 31.671 31.700 0.002 0.000 0.773 140 G N 3.133 111.951 108.800 0.030 0.000 2.234 140 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 140 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 140 G C 0.498 175.446 174.900 0.080 0.000 0.987 140 G CA 0.163 45.286 45.100 0.039 0.000 0.625 140 G HN 0.522 nan 8.290 nan 0.000 0.532 141 M N 0.812 120.472 119.600 0.100 0.000 3.017 141 M HA 0.279 4.759 4.480 0.001 0.000 0.423 141 M C 1.726 178.177 176.300 0.252 0.000 1.395 141 M CA -0.018 55.426 55.300 0.239 0.000 0.816 141 M CB 0.827 33.601 32.600 0.290 0.000 1.440 141 M HN 0.038 nan 8.290 nan 0.000 0.506 142 V N 2.339 122.350 119.914 0.162 0.000 2.220 142 V HA -0.165 3.955 4.120 0.001 0.000 0.246 142 V C -0.241 175.974 176.094 0.200 0.000 1.049 142 V CA 2.262 64.656 62.300 0.157 0.000 1.003 142 V CB -1.800 30.101 31.823 0.130 0.000 0.634 142 V HN 0.301 nan 8.190 nan 0.000 0.444 143 P HA -0.214 nan 4.420 nan 0.000 0.216 143 P C 1.465 178.914 177.300 0.250 0.000 1.150 143 P CA 1.830 65.015 63.100 0.142 0.000 0.837 143 P CB -0.216 31.524 31.700 0.066 0.000 0.786 144 W N 1.356 122.742 121.300 0.144 0.000 2.335 144 W HA -0.188 4.473 4.660 0.000 0.000 0.311 144 W C 2.523 179.171 176.519 0.216 0.000 1.213 144 W CA 1.695 59.150 57.345 0.183 0.000 1.274 144 W CB -1.372 28.276 29.460 0.313 0.000 1.148 144 W HN 0.112 nan 8.180 nan 0.000 0.498 145 H N -1.440 117.672 119.070 0.069 0.000 2.357 145 H HA -0.138 4.418 4.556 0.001 0.000 0.301 145 H C 2.177 177.484 175.328 -0.036 0.000 1.082 145 H CA 1.945 57.932 56.048 -0.103 0.000 1.342 145 H CB -0.459 29.318 29.762 0.025 0.000 1.389 145 H HN -0.005 nan 8.280 nan 0.000 0.511 146 V N 1.363 121.380 119.914 0.171 0.000 2.343 146 V HA -0.197 3.923 4.120 0.001 0.000 0.247 146 V C 2.631 178.758 176.094 0.055 0.000 1.051 146 V CA 1.726 64.077 62.300 0.086 0.000 1.036 146 V CB -0.514 31.305 31.823 -0.007 0.000 0.654 146 V HN 0.387 nan 8.190 nan 0.000 0.451 147 V N -2.940 117.031 119.914 0.096 0.000 3.630 147 V HA 0.153 4.274 4.120 0.001 0.000 0.273 147 V C 1.450 177.680 176.094 0.227 0.000 1.248 147 V CA 1.228 63.623 62.300 0.159 0.000 1.170 147 V CB -0.125 31.868 31.823 0.283 0.000 0.899 147 V HN 0.397 nan 8.190 nan 0.000 0.457 148 S N 0.852 116.603 115.700 0.084 0.000 2.572 148 S HA 0.513 4.983 4.470 0.001 0.000 0.228 148 S C 1.546 176.217 174.600 0.117 0.000 0.963 148 S CA 0.548 58.778 58.200 0.051 0.000 0.939 148 S CB 0.328 63.332 63.200 -0.327 0.000 0.804 148 S HN 1.295 nan 8.310 nan 0.000 0.480 149 G N 1.780 110.654 108.800 0.123 0.000 2.141 149 G HA2 -0.269 3.691 3.960 0.001 0.000 0.242 149 G HA3 -0.269 3.691 3.960 0.001 0.000 0.242 149 G C 0.192 175.111 174.900 0.031 0.000 0.982 149 G CA 0.118 45.263 45.100 0.075 0.000 0.662 149 G HN 0.500 nan 8.290 nan 0.000 0.527 150 M N 1.605 121.209 119.600 0.007 0.000 3.422 150 M HA 0.426 4.906 4.480 0.001 0.000 0.248 150 M C 0.294 176.777 176.300 0.305 0.000 1.433 150 M CA 0.157 55.463 55.300 0.010 0.000 1.592 150 M CB -0.628 31.873 32.600 -0.165 0.000 1.078 150 M HN 0.584 nan 8.290 nan 0.000 0.578 151 N N 0.220 119.089 118.700 0.282 0.000 2.823 151 N HA 0.884 5.624 4.740 0.001 0.000 0.251 151 N C -0.805 174.582 175.510 -0.204 0.000 1.392 151 N CA -0.861 52.246 53.050 0.094 0.000 0.864 151 N CB 1.311 39.807 38.487 0.016 0.000 1.481 151 N HN 0.206 nan 8.380 nan 0.000 0.508 152 G N -0.936 107.363 108.800 -0.835 0.000 2.677 152 G HA2 0.894 4.854 3.960 0.001 0.000 0.283 152 G HA3 0.894 4.854 3.960 0.001 0.000 0.283 152 G C -1.795 172.531 174.900 -0.955 0.000 1.221 152 G CA -0.236 44.351 45.100 -0.855 0.000 0.851 152 G HN 1.108 nan 8.290 nan 0.000 0.504 153 A N -1.078 121.278 122.820 -0.772 0.000 2.599 153 A HA 0.845 5.166 4.320 0.001 0.000 0.290 153 A C -1.179 176.356 177.584 -0.081 0.000 1.101 153 A CA -0.058 51.757 52.037 -0.369 0.000 0.674 153 A CB 1.186 19.950 19.000 -0.395 0.000 1.277 153 A HN 2.022 nan 8.150 nan 0.000 0.419 154 I N -1.999 118.611 120.570 0.067 0.000 2.934 154 I HA 0.860 5.031 4.170 0.001 0.000 0.306 154 I C -0.821 175.328 176.117 0.054 0.000 1.110 154 I CA -1.084 60.260 61.300 0.073 0.000 1.019 154 I CB 2.291 40.407 38.000 0.193 0.000 1.227 154 I HN 0.818 nan 8.210 nan 0.000 0.434 155 M N 4.844 124.446 119.600 0.003 0.000 2.253 155 M HA 0.591 5.071 4.480 0.001 0.000 0.314 155 M C -1.933 174.405 176.300 0.063 0.000 1.019 155 M CA -0.677 54.642 55.300 0.032 0.000 0.932 155 M CB 1.910 34.482 32.600 -0.046 0.000 1.606 155 M HN 0.538 nan 8.290 nan 0.000 0.430 156 V N 6.769 126.782 119.914 0.165 0.000 2.277 156 V HA 0.339 4.460 4.120 0.001 0.000 0.269 156 V C -0.052 176.154 176.094 0.186 0.000 1.036 156 V CA -0.577 61.803 62.300 0.134 0.000 0.821 156 V CB 0.725 32.666 31.823 0.197 0.000 1.052 156 V HN 0.839 nan 8.190 nan 0.000 0.462 157 L N 6.880 128.097 121.223 -0.009 0.000 2.417 157 L HA 0.341 4.682 4.340 0.001 0.000 0.268 157 L C -2.091 174.828 176.870 0.081 0.000 1.158 157 L CA -1.505 53.315 54.840 -0.033 0.000 0.819 157 L CB 1.024 42.909 42.059 -0.291 0.000 1.112 157 L HN 0.358 nan 8.230 nan 0.000 0.458 158 P HA 0.085 nan 4.420 nan 0.000 0.272 158 P C -0.032 177.395 177.300 0.212 0.000 1.223 158 P CA -0.408 62.769 63.100 0.129 0.000 0.784 158 P CB 0.509 32.252 31.700 0.071 0.000 0.923 159 R N 2.579 123.183 120.500 0.173 0.000 2.127 159 R HA -0.151 4.189 4.340 0.001 0.000 0.238 159 R C 1.305 177.651 176.300 0.076 0.000 1.134 159 R CA 1.425 57.600 56.100 0.125 0.000 0.975 159 R CB -0.761 29.562 30.300 0.038 0.000 0.865 159 R HN 0.634 nan 8.270 nan 0.000 0.447 160 E N 0.879 121.137 120.200 0.096 0.000 2.403 160 E HA 0.130 4.481 4.350 0.001 0.000 0.188 160 E C 0.516 177.215 176.600 0.165 0.000 1.056 160 E CA 0.487 56.957 56.400 0.117 0.000 0.892 160 E CB -0.157 29.617 29.700 0.123 0.000 1.049 160 E HN 0.264 nan 8.360 nan 0.000 0.465 161 G N 1.033 109.899 108.800 0.110 0.000 2.782 161 G HA2 -0.251 3.709 3.960 0.001 0.000 0.228 161 G HA3 -0.251 3.709 3.960 0.001 0.000 0.228 161 G C -0.463 174.388 174.900 -0.082 0.000 1.372 161 G CA -0.230 44.866 45.100 -0.008 0.000 0.862 161 G HN 0.240 nan 8.290 nan 0.000 0.547 162 L N 0.459 121.527 121.223 -0.258 0.000 2.436 162 L HA 0.662 5.002 4.340 0.001 0.000 0.265 162 L C 0.607 177.243 176.870 -0.391 0.000 1.168 162 L CA -0.442 54.200 54.840 -0.331 0.000 0.815 162 L CB 1.070 42.905 42.059 -0.373 0.000 1.109 162 L HN 0.714 nan 8.230 nan 0.000 0.462 163 H N -1.349 117.657 119.070 -0.106 0.000 2.980 163 H HA 0.288 4.845 4.556 0.001 0.000 0.367 163 H C -0.960 174.351 175.328 -0.027 0.000 1.206 163 H CA -0.976 55.022 56.048 -0.082 0.000 1.126 163 H CB 1.369 31.103 29.762 -0.046 0.000 1.838 163 H HN 0.612 nan 8.280 nan 0.000 0.552 164 D N -0.138 120.228 120.400 -0.057 0.000 2.447 164 D HA 0.153 4.793 4.640 0.001 0.000 0.265 164 D C 1.619 177.944 176.300 0.040 0.000 1.250 164 D CA -0.258 53.662 54.000 -0.133 0.000 1.046 164 D CB 0.034 40.674 40.800 -0.266 0.000 1.095 164 D HN 0.637 nan 8.370 nan 0.000 0.555 165 G N -1.073 107.752 108.800 0.041 0.000 2.470 165 G HA2 -0.227 3.733 3.960 0.001 0.000 0.220 165 G HA3 -0.227 3.733 3.960 0.001 0.000 0.220 165 G C 1.002 175.928 174.900 0.043 0.000 1.121 165 G CA 0.508 45.641 45.100 0.054 0.000 0.766 165 G HN 0.378 nan 8.290 nan 0.000 0.553 166 K N -0.430 119.991 120.400 0.035 0.000 2.372 166 K HA 0.391 4.711 4.320 0.001 0.000 0.200 166 K C 1.446 178.062 176.600 0.027 0.000 1.022 166 K CA 0.449 56.751 56.287 0.026 0.000 1.125 166 K CB 0.575 33.087 32.500 0.021 0.000 0.855 166 K HN 0.228 nan 8.250 nan 0.000 0.524 167 G N 0.631 109.458 108.800 0.046 0.000 2.195 167 G HA2 -0.267 3.694 3.960 0.001 0.000 0.246 167 G HA3 -0.267 3.694 3.960 0.001 0.000 0.246 167 G C -0.282 174.720 174.900 0.170 0.000 0.984 167 G CA -0.218 44.920 45.100 0.063 0.000 0.633 167 G HN 0.130 nan 8.290 nan 0.000 0.525 168 K N 1.265 121.710 120.400 0.074 0.000 2.401 168 K HA 0.625 4.945 4.320 0.001 0.000 0.278 168 K C 0.794 177.355 176.600 -0.065 0.000 1.018 168 K CA 0.347 56.645 56.287 0.018 0.000 0.981 168 K CB 0.649 33.124 32.500 -0.041 0.000 0.933 168 K HN 0.893 nan 8.250 nan 0.000 0.477 169 A N 3.517 126.239 122.820 -0.163 0.000 2.445 169 A HA 0.314 4.634 4.320 0.001 0.000 0.242 169 A C -0.146 177.201 177.584 -0.394 0.000 1.075 169 A CA -0.240 51.517 52.037 -0.468 0.000 0.777 169 A CB -0.016 18.759 19.000 -0.374 0.000 1.013 169 A HN 0.639 nan 8.150 nan 0.000 0.493 170 L N 2.409 123.351 121.223 -0.469 0.000 2.377 170 L HA 0.372 4.712 4.340 0.001 0.000 0.270 170 L C -0.526 176.219 176.870 -0.209 0.000 0.991 170 L CA -0.222 54.310 54.840 -0.513 0.000 0.851 170 L CB 2.034 43.581 42.059 -0.854 0.000 1.218 170 L HN 0.712 nan 8.230 nan 0.000 0.420 171 T N 1.678 116.232 114.554 -0.000 0.000 2.791 171 T HA 0.450 4.800 4.350 0.001 0.000 0.288 171 T C -0.547 174.292 174.700 0.233 0.000 0.999 171 T CA -0.451 61.657 62.100 0.014 0.000 0.952 171 T CB 0.581 69.394 68.868 -0.092 0.000 0.938 171 T HN 0.294 nan 8.240 nan 0.000 0.444 172 Y N 0.700 121.146 120.300 0.242 0.000 2.335 172 Y HA 0.547 5.097 4.550 0.001 0.000 0.323 172 Y C 0.683 176.578 175.900 -0.009 0.000 1.224 172 Y CA -1.203 56.925 58.100 0.045 0.000 1.241 172 Y CB 0.623 39.056 38.460 -0.045 0.000 1.235 172 Y HN 0.415 nan 8.280 nan 0.000 0.492 173 D N 0.993 121.475 120.400 0.135 0.000 2.262 173 D HA 0.057 4.698 4.640 0.001 0.000 0.212 173 D C -0.167 176.207 176.300 0.122 0.000 0.964 173 D CA 1.032 55.078 54.000 0.075 0.000 0.875 173 D CB 0.377 41.203 40.800 0.043 0.000 0.996 173 D HN 0.583 nan 8.370 nan 0.000 0.497 174 K N 0.135 120.623 120.400 0.146 0.000 2.482 174 K HA 0.621 4.942 4.320 0.001 0.000 0.257 174 K C -0.959 175.592 176.600 -0.082 0.000 0.969 174 K CA -0.685 55.616 56.287 0.024 0.000 0.842 174 K CB 3.296 35.757 32.500 -0.065 0.000 1.359 174 K HN -0.129 nan 8.250 nan 0.000 0.441 175 I N 1.505 121.923 120.570 -0.254 0.000 2.619 175 I HA 0.430 4.600 4.170 0.001 0.000 0.292 175 I C -1.860 174.025 176.117 -0.386 0.000 1.100 175 I CA -0.742 60.358 61.300 -0.334 0.000 1.043 175 I CB 1.312 39.108 38.000 -0.341 0.000 1.239 175 I HN 0.565 nan 8.210 nan 0.000 0.420 176 Y N 6.224 126.513 120.300 -0.018 0.000 2.499 176 Y HA 0.440 4.991 4.550 0.001 0.000 0.347 176 Y C -1.153 174.749 175.900 0.003 0.000 0.987 176 Y CA -0.604 57.471 58.100 -0.042 0.000 1.044 176 Y CB 1.849 40.252 38.460 -0.094 0.000 1.245 176 Y HN 0.417 nan 8.280 nan 0.000 0.461 177 Y N 2.588 122.898 120.300 0.017 0.000 2.345 177 Y HA 0.673 5.223 4.550 0.001 0.000 0.331 177 Y C -1.535 174.275 175.900 -0.150 0.000 0.959 177 Y CA -1.879 56.185 58.100 -0.060 0.000 1.204 177 Y CB 0.799 39.229 38.460 -0.050 0.000 1.135 177 Y HN 0.350 nan 8.280 nan 0.000 0.477 178 V N 6.374 126.013 119.914 -0.460 0.000 2.333 178 V HA 0.571 4.691 4.120 0.001 0.000 0.274 178 V C 0.527 176.062 176.094 -0.931 0.000 1.028 178 V CA -0.430 61.415 62.300 -0.759 0.000 0.851 178 V CB 1.118 32.473 31.823 -0.779 0.000 1.000 178 V HN 0.985 nan 8.190 nan 0.000 0.456 179 G N 3.560 111.807 108.800 -0.922 0.000 2.322 179 G HA2 0.547 4.507 3.960 0.001 0.000 0.309 179 G HA3 0.547 4.507 3.960 0.001 0.000 0.309 179 G C -0.544 174.182 174.900 -0.290 0.000 1.121 179 G CA -0.329 44.421 45.100 -0.582 0.000 0.886 179 G HN 0.726 nan 8.290 nan 0.000 0.447 180 E N 1.452 121.567 120.200 -0.143 0.000 2.175 180 E HA 0.449 4.799 4.350 0.001 0.000 0.278 180 E C -0.759 175.796 176.600 -0.076 0.000 0.969 180 E CA -0.708 55.733 56.400 0.069 0.000 0.796 180 E CB 1.319 31.208 29.700 0.315 0.000 1.104 180 E HN 0.339 nan 8.360 nan 0.000 0.395 181 Q N 3.565 123.247 119.800 -0.196 0.000 2.321 181 Q HA 0.213 4.553 4.340 0.001 0.000 0.270 181 Q C -1.772 173.909 176.000 -0.531 0.000 1.032 181 Q CA -0.823 54.725 55.803 -0.425 0.000 0.784 181 Q CB 1.353 29.668 28.738 -0.706 0.000 1.264 181 Q HN 0.558 nan 8.270 nan 0.000 0.448 182 D N 3.301 123.461 120.400 -0.401 0.000 2.249 182 D HA 0.302 4.943 4.640 0.001 0.000 0.246 182 D C -0.801 175.241 176.300 -0.430 0.000 1.114 182 D CA -0.141 53.648 54.000 -0.352 0.000 0.854 182 D CB 0.474 41.190 40.800 -0.140 0.000 1.132 182 D HN 0.215 nan 8.370 nan 0.000 0.461 183 F N 0.979 120.747 119.950 -0.303 0.000 2.492 183 F HA 0.350 4.877 4.527 0.001 0.000 0.327 183 F C -0.425 175.092 175.800 -0.472 0.000 1.079 183 F CA -1.149 56.721 58.000 -0.217 0.000 0.967 183 F CB 1.530 40.434 39.000 -0.159 0.000 1.169 183 F HN 0.196 nan 8.300 nan 0.000 0.472 184 Y N 1.759 122.235 120.300 0.294 0.000 2.787 184 Y HA 0.473 5.023 4.550 0.001 0.000 0.352 184 Y C -0.559 175.456 175.900 0.192 0.000 1.027 184 Y CA -0.982 57.243 58.100 0.208 0.000 1.219 184 Y CB 0.863 39.416 38.460 0.155 0.000 1.110 184 Y HN 0.143 nan 8.280 nan 0.000 0.614 185 V N 4.288 124.357 119.914 0.258 0.000 2.406 185 V HA 0.299 4.420 4.120 0.001 0.000 0.272 185 V C -2.105 174.218 176.094 0.382 0.000 1.043 185 V CA -2.261 60.185 62.300 0.243 0.000 0.915 185 V CB 0.930 32.764 31.823 0.018 0.000 0.988 185 V HN 0.397 nan 8.190 nan 0.000 0.466 186 P HA 0.265 nan 4.420 nan 0.000 0.267 186 P C -0.396 177.079 177.300 0.292 0.000 1.200 186 P CA 0.001 63.276 63.100 0.292 0.000 0.772 186 P CB 0.583 32.467 31.700 0.307 0.000 0.855 187 R N 1.151 121.743 120.500 0.153 0.000 2.854 187 R HA 0.414 4.755 4.340 0.001 0.000 0.271 187 R C -0.115 176.191 176.300 0.010 0.000 0.994 187 R CA -0.787 55.326 56.100 0.022 0.000 0.945 187 R CB 1.145 31.376 30.300 -0.115 0.000 1.194 187 R HN 0.489 nan 8.270 nan 0.000 0.476 188 D N -0.213 120.170 120.400 -0.028 0.000 2.511 188 D HA 0.037 4.677 4.640 0.001 0.000 0.276 188 D C 0.443 176.723 176.300 -0.033 0.000 1.220 188 D CA -0.481 53.506 54.000 -0.022 0.000 1.077 188 D CB 0.484 41.265 40.800 -0.031 0.000 1.126 188 D HN 0.294 nan 8.370 nan 0.000 0.583 189 E N -0.827 119.358 120.200 -0.026 0.000 2.331 189 E HA -0.142 4.208 4.350 0.001 0.000 0.199 189 E C 0.242 176.821 176.600 -0.036 0.000 1.008 189 E CA 0.796 57.180 56.400 -0.026 0.000 0.843 189 E CB -0.611 29.078 29.700 -0.019 0.000 0.761 189 E HN 0.508 nan 8.360 nan 0.000 0.507 190 N N -0.514 118.158 118.700 -0.046 0.000 2.273 190 N HA 0.186 4.927 4.740 0.001 0.000 0.231 190 N C 0.601 176.064 175.510 -0.079 0.000 1.134 190 N CA 0.320 53.338 53.050 -0.052 0.000 0.856 190 N CB 1.170 39.631 38.487 -0.044 0.000 1.068 190 N HN 0.107 nan 8.380 nan 0.000 0.510 191 G N 1.554 110.294 108.800 -0.100 0.000 2.187 191 G HA2 -0.368 3.593 3.960 0.001 0.000 0.261 191 G HA3 -0.368 3.593 3.960 0.001 0.000 0.261 191 G C 0.095 174.842 174.900 -0.255 0.000 1.000 191 G CA 0.477 45.480 45.100 -0.162 0.000 0.718 191 G HN 0.449 nan 8.290 nan 0.000 0.519 192 K N -0.006 120.277 120.400 -0.194 0.000 2.156 192 K HA 0.547 4.868 4.320 0.001 0.000 0.271 192 K C 0.005 176.500 176.600 -0.176 0.000 0.995 192 K CA -0.996 55.179 56.287 -0.186 0.000 0.890 192 K CB 0.622 33.076 32.500 -0.077 0.000 1.073 192 K HN 0.125 nan 8.250 nan 0.000 0.454 193 Y N 2.942 123.258 120.300 0.026 0.000 2.526 193 Y HA 0.017 4.567 4.550 0.001 0.000 0.330 193 Y C 0.548 176.450 175.900 0.003 0.000 1.156 193 Y CA 0.074 58.200 58.100 0.042 0.000 1.419 193 Y CB 0.683 39.182 38.460 0.065 0.000 1.250 193 Y HN 0.374 nan 8.280 nan 0.000 0.540 194 K N 3.763 124.261 120.400 0.162 0.000 2.126 194 K HA 0.364 4.685 4.320 0.001 0.000 0.257 194 K C -0.590 175.945 176.600 -0.108 0.000 1.007 194 K CA -0.769 55.489 56.287 -0.049 0.000 0.928 194 K CB 0.848 33.259 32.500 -0.148 0.000 1.013 194 K HN 0.516 nan 8.250 nan 0.000 0.473 195 K N 1.526 121.739 120.400 -0.311 0.000 2.328 195 K HA 0.428 4.749 4.320 0.001 0.000 0.246 195 K C -1.231 175.106 176.600 -0.437 0.000 0.955 195 K CA -0.772 55.407 56.287 -0.181 0.000 0.817 195 K CB 1.378 33.839 32.500 -0.064 0.000 1.208 195 K HN 0.403 nan 8.250 nan 0.000 0.432 196 Y N -0.170 120.234 120.300 0.174 0.000 2.581 196 Y HA 0.178 4.728 4.550 0.001 0.000 0.345 196 Y C 0.262 176.303 175.900 0.236 0.000 1.036 196 Y CA -0.855 57.334 58.100 0.148 0.000 1.042 196 Y CB 1.964 40.454 38.460 0.049 0.000 1.289 196 Y HN 0.582 nan 8.280 nan 0.000 0.471 197 E N 0.623 120.989 120.200 0.276 0.000 2.501 197 E HA 0.526 4.876 4.350 0.001 0.000 0.201 197 E C -0.652 176.063 176.600 0.191 0.000 1.016 197 E CA -0.065 56.469 56.400 0.224 0.000 0.920 197 E CB 1.029 30.805 29.700 0.126 0.000 1.023 197 E HN 0.502 nan 8.360 nan 0.000 0.474 198 A N 0.478 123.331 122.820 0.055 0.000 2.547 198 A HA 0.486 4.806 4.320 0.001 0.000 0.297 198 A C -2.389 174.957 177.584 -0.396 0.000 1.056 198 A CA -1.428 50.574 52.037 -0.060 0.000 0.688 198 A CB 1.192 20.197 19.000 0.007 0.000 1.282 198 A HN -0.146 nan 8.150 nan 0.000 0.400 199 P HA -0.099 nan 4.420 nan 0.000 0.215 199 P C 1.760 179.106 177.300 0.077 0.000 1.157 199 P CA 2.241 65.198 63.100 -0.238 0.000 0.868 199 P CB 0.220 31.908 31.700 -0.020 0.000 0.788 200 G N -0.141 108.735 108.800 0.127 0.000 2.475 200 G HA2 -0.273 3.688 3.960 0.001 0.000 0.220 200 G HA3 -0.273 3.688 3.960 0.001 0.000 0.220 200 G C 1.100 175.990 174.900 -0.017 0.000 1.125 200 G CA 1.047 46.211 45.100 0.107 0.000 0.755 200 G HN 0.186 nan 8.290 nan 0.000 0.565 201 D N 0.810 121.176 120.400 -0.058 0.000 2.178 201 D HA 0.003 4.644 4.640 0.001 0.000 0.201 201 D C 2.592 178.756 176.300 -0.227 0.000 0.980 201 D CA 1.190 55.160 54.000 -0.048 0.000 0.842 201 D CB -0.253 40.594 40.800 0.078 0.000 0.948 201 D HN 0.364 nan 8.370 nan 0.000 0.472 202 A N -0.735 121.768 122.820 -0.528 0.000 2.218 202 A HA -0.008 4.312 4.320 0.001 0.000 0.209 202 A C 1.780 179.147 177.584 -0.361 0.000 1.168 202 A CA -0.024 51.458 52.037 -0.925 0.000 0.804 202 A CB -0.625 17.652 19.000 -1.206 0.000 0.834 202 A HN 0.272 nan 8.150 nan 0.000 0.482 203 Y N 0.951 121.018 120.300 -0.387 0.000 2.014 203 Y HA -0.340 4.210 4.550 0.001 0.000 0.272 203 Y C 2.289 177.919 175.900 -0.450 0.000 1.164 203 Y CA 2.622 60.321 58.100 -0.668 0.000 1.114 203 Y CB -0.260 37.611 38.460 -0.983 0.000 0.961 203 Y HN 0.470 nan 8.280 nan 0.000 0.489 204 E N -0.265 119.753 120.200 -0.304 0.000 2.070 204 E HA -0.271 4.080 4.350 0.001 0.000 0.197 204 E C 1.781 178.237 176.600 -0.240 0.000 1.004 204 E CA 1.787 58.022 56.400 -0.274 0.000 0.805 204 E CB -0.194 29.462 29.700 -0.072 0.000 0.744 204 E HN 0.559 nan 8.360 nan 0.000 0.451 205 D N -0.597 119.717 120.400 -0.145 0.000 2.144 205 D HA -0.112 4.528 4.640 0.001 0.000 0.199 205 D C 1.914 178.178 176.300 -0.060 0.000 0.984 205 D CA 1.453 55.427 54.000 -0.043 0.000 0.834 205 D CB -0.436 40.417 40.800 0.089 0.000 0.955 205 D HN 0.187 nan 8.370 nan 0.000 0.465 206 T N 0.319 114.793 114.554 -0.133 0.000 2.821 206 T HA -0.064 4.286 4.350 0.001 0.000 0.267 206 T C 2.240 176.859 174.700 -0.136 0.000 1.046 206 T CA 0.498 62.567 62.100 -0.051 0.000 1.139 206 T CB -0.214 68.674 68.868 0.034 0.000 0.871 206 T HN -0.029 nan 8.240 nan 0.000 0.454 207 V N 1.697 121.396 119.914 -0.359 0.000 2.407 207 V HA -0.188 3.933 4.120 0.001 0.000 0.248 207 V C 2.496 178.474 176.094 -0.193 0.000 1.055 207 V CA 1.677 63.762 62.300 -0.359 0.000 1.049 207 V CB -0.527 30.960 31.823 -0.560 0.000 0.662 207 V HN 0.456 nan 8.190 nan 0.000 0.455 208 K N -0.081 120.234 120.400 -0.142 0.000 2.097 208 K HA -0.158 4.162 4.320 0.001 0.000 0.206 208 K C 1.986 178.577 176.600 -0.015 0.000 1.049 208 K CA 1.642 57.889 56.287 -0.066 0.000 0.933 208 K CB -0.116 32.361 32.500 -0.038 0.000 0.717 208 K HN 0.355 nan 8.250 nan 0.000 0.442 209 V N 1.323 121.255 119.914 0.029 0.000 2.379 209 V HA -0.234 3.887 4.120 0.001 0.000 0.245 209 V C 2.321 178.483 176.094 0.113 0.000 1.044 209 V CA 1.756 64.131 62.300 0.125 0.000 1.036 209 V CB -0.383 31.580 31.823 0.233 0.000 0.664 209 V HN 0.368 nan 8.190 nan 0.000 0.453 210 M N -0.461 119.100 119.600 -0.064 0.000 2.106 210 M HA -0.218 4.262 4.480 0.001 0.000 0.259 210 M C 2.343 178.513 176.300 -0.217 0.000 1.068 210 M CA 1.897 56.947 55.300 -0.417 0.000 1.100 210 M CB -0.530 31.806 32.600 -0.441 0.000 1.351 210 M HN 0.180 nan 8.290 nan 0.000 0.404 211 R N -0.216 120.217 120.500 -0.111 0.000 2.241 211 R HA -0.093 4.247 4.340 0.001 0.000 0.224 211 R C 2.138 178.430 176.300 -0.013 0.000 1.101 211 R CA 1.689 57.752 56.100 -0.063 0.000 0.995 211 R CB -0.692 29.576 30.300 -0.053 0.000 0.870 211 R HN 0.548 nan 8.270 nan 0.000 0.463 212 T N -1.669 112.900 114.554 0.026 0.000 3.118 212 T HA 0.068 4.418 4.350 0.001 0.000 0.260 212 T C 1.135 175.885 174.700 0.083 0.000 1.139 212 T CA 0.152 62.287 62.100 0.058 0.000 1.085 212 T CB -0.172 68.748 68.868 0.086 0.000 0.934 212 T HN 0.288 nan 8.240 nan 0.000 0.518 213 L N 0.219 121.496 121.223 0.091 0.000 4.179 213 L HA -0.147 4.193 4.340 0.001 0.000 0.418 213 L C -0.444 176.557 176.870 0.218 0.000 1.168 213 L CA 0.672 55.592 54.840 0.134 0.000 0.972 213 L CB -2.853 39.250 42.059 0.074 0.000 2.005 213 L HN 0.389 nan 8.230 nan 0.000 0.935 214 T N 0.816 115.528 114.554 0.264 0.000 2.912 214 T HA 0.423 4.774 4.350 0.001 0.000 0.326 214 T C -2.056 172.726 174.700 0.136 0.000 1.080 214 T CA -0.988 61.213 62.100 0.168 0.000 1.000 214 T CB 1.823 70.752 68.868 0.101 0.000 1.008 214 T HN 0.014 nan 8.240 nan 0.000 0.473 215 P HA 0.141 nan 4.420 nan 0.000 0.272 215 P C 0.990 178.171 177.300 -0.198 0.000 1.223 215 P CA -0.268 62.539 63.100 -0.488 0.000 0.784 215 P CB 0.856 32.182 31.700 -0.624 0.000 0.923 216 T N -1.698 112.777 114.554 -0.132 0.000 3.035 216 T HA 0.043 4.393 4.350 0.001 0.000 0.259 216 T C 0.252 174.779 174.700 -0.288 0.000 1.078 216 T CA 0.793 62.868 62.100 -0.042 0.000 1.132 216 T CB -0.498 68.497 68.868 0.213 0.000 0.900 216 T HN 0.516 nan 8.240 nan 0.000 0.480 217 H N -0.737 118.254 119.070 -0.131 0.000 2.930 217 H HA 0.714 5.271 4.556 0.001 0.000 0.371 217 H C -1.511 173.715 175.328 -0.171 0.000 1.169 217 H CA -0.872 55.110 56.048 -0.109 0.000 1.157 217 H CB 2.288 32.032 29.762 -0.030 0.000 1.789 217 H HN 0.015 nan 8.280 nan 0.000 0.547 218 V N 3.189 123.049 119.914 -0.091 0.000 2.488 218 V HA 0.496 4.616 4.120 0.001 0.000 0.293 218 V C -0.561 175.369 176.094 -0.272 0.000 1.027 218 V CA -0.740 61.436 62.300 -0.206 0.000 0.862 218 V CB 1.328 33.018 31.823 -0.222 0.000 1.008 218 V HN 0.687 nan 8.190 nan 0.000 0.428 219 V N 1.251 121.004 119.914 -0.269 0.000 3.102 219 V HA 0.791 4.911 4.120 0.001 0.000 0.312 219 V C -1.204 174.766 176.094 -0.207 0.000 1.135 219 V CA -0.853 61.273 62.300 -0.291 0.000 1.022 219 V CB 2.530 34.303 31.823 -0.083 0.000 1.056 219 V HN 0.403 nan 8.190 nan 0.000 0.436 220 F N 1.080 120.942 119.950 -0.147 0.000 2.450 220 F HA 0.564 5.092 4.527 0.001 0.000 0.332 220 F C 1.247 176.937 175.800 -0.184 0.000 1.093 220 F CA -0.746 57.138 58.000 -0.193 0.000 1.003 220 F CB 0.626 39.517 39.000 -0.182 0.000 1.151 220 F HN 0.932 nan 8.300 nan 0.000 0.474 221 N N 1.392 120.075 118.700 -0.029 0.000 2.721 221 N HA -0.248 4.493 4.740 0.001 0.000 0.249 221 N C 1.043 176.538 175.510 -0.025 0.000 1.072 221 N CA 0.565 53.563 53.050 -0.087 0.000 0.710 221 N CB -0.670 37.749 38.487 -0.112 0.000 0.993 221 N HN 1.161 nan 8.380 nan 0.000 0.547 222 G N -1.996 106.810 108.800 0.009 0.000 2.184 222 G HA2 -0.084 3.876 3.960 0.001 0.000 0.264 222 G HA3 -0.084 3.876 3.960 0.001 0.000 0.264 222 G C 0.010 174.984 174.900 0.122 0.000 0.975 222 G CA 0.742 45.905 45.100 0.106 0.000 0.642 222 G HN 1.350 nan 8.290 nan 0.000 0.536 223 A N -1.577 121.269 122.820 0.043 0.000 2.599 223 A HA 0.739 5.059 4.320 0.001 0.000 0.294 223 A C -0.198 177.367 177.584 -0.031 0.000 1.055 223 A CA 0.094 52.133 52.037 0.005 0.000 0.683 223 A CB 0.923 19.905 19.000 -0.030 0.000 1.278 223 A HN 1.458 nan 8.150 nan 0.000 0.412 224 V N 1.472 121.365 119.914 -0.035 0.000 2.617 224 V HA 0.383 4.503 4.120 0.001 0.000 0.304 224 V C 1.743 177.800 176.094 -0.062 0.000 1.040 224 V CA 2.039 64.305 62.300 -0.057 0.000 1.149 224 V CB 0.483 32.293 31.823 -0.021 0.000 0.914 224 V HN 2.509 nan 8.190 nan 0.000 0.487 225 G N 3.775 112.522 108.800 -0.088 0.000 2.175 225 G HA2 -0.280 3.680 3.960 0.001 0.000 0.265 225 G HA3 -0.280 3.680 3.960 0.001 0.000 0.265 225 G C 1.041 175.891 174.900 -0.084 0.000 0.979 225 G CA 0.682 45.725 45.100 -0.094 0.000 0.663 225 G HN 1.403 nan 8.290 nan 0.000 0.533 226 A N -0.394 122.387 122.820 -0.066 0.000 1.908 226 A HA 0.220 4.540 4.320 0.001 0.000 0.218 226 A C 1.899 179.431 177.584 -0.087 0.000 1.181 226 A CA 1.658 53.660 52.037 -0.059 0.000 0.627 226 A CB -0.173 18.802 19.000 -0.042 0.000 0.818 226 A HN 0.941 nan 8.150 nan 0.000 0.445 227 L N 0.889 122.052 121.223 -0.100 0.000 3.073 227 L HA 0.209 4.549 4.340 0.001 0.000 0.242 227 L C 0.426 177.182 176.870 -0.191 0.000 1.317 227 L CA 0.011 54.753 54.840 -0.165 0.000 1.081 227 L CB -0.435 41.508 42.059 -0.192 0.000 1.456 227 L HN 0.543 nan 8.230 nan 0.000 0.525 228 T N -4.948 109.499 114.554 -0.179 0.000 2.716 228 T HA 0.771 5.122 4.350 0.001 0.000 0.286 228 T C 0.760 175.419 174.700 -0.070 0.000 1.052 228 T CA 0.023 61.988 62.100 -0.226 0.000 1.024 228 T CB 2.267 70.841 68.868 -0.489 0.000 1.349 228 T HN 0.243 nan 8.240 nan 0.000 0.525 229 G N 1.895 110.714 108.800 0.032 0.000 2.634 229 G HA2 -0.408 3.552 3.960 0.001 0.000 0.318 229 G HA3 -0.408 3.552 3.960 0.001 0.000 0.318 229 G C 0.803 175.728 174.900 0.041 0.000 1.207 229 G CA 1.338 46.473 45.100 0.058 0.000 0.987 229 G HN 1.266 nan 8.290 nan 0.000 0.547 230 D N 0.808 121.222 120.400 0.023 0.000 2.183 230 D HA -0.034 4.606 4.640 0.001 0.000 0.203 230 D C 1.708 178.018 176.300 0.016 0.000 0.969 230 D CA 1.478 55.493 54.000 0.025 0.000 0.842 230 D CB -0.265 40.551 40.800 0.026 0.000 0.957 230 D HN 0.561 nan 8.370 nan 0.000 0.484 231 K N 0.740 121.131 120.400 -0.014 0.000 2.504 231 K HA 0.331 4.652 4.320 0.001 0.000 0.199 231 K C 0.454 176.977 176.600 -0.128 0.000 1.028 231 K CA -0.214 56.046 56.287 -0.045 0.000 1.164 231 K CB 0.660 33.126 32.500 -0.058 0.000 0.877 231 K HN 0.143 nan 8.250 nan 0.000 0.508 232 A N 1.380 124.143 122.820 -0.095 0.000 2.498 232 A HA 0.179 4.499 4.320 0.001 0.000 0.239 232 A C 0.400 177.807 177.584 -0.295 0.000 1.068 232 A CA -0.082 51.861 52.037 -0.156 0.000 0.766 232 A CB 0.103 19.099 19.000 -0.007 0.000 1.003 232 A HN 0.246 nan 8.150 nan 0.000 0.497 233 M N 1.547 120.768 119.600 -0.632 0.000 2.241 233 M HA 0.352 4.833 4.480 0.001 0.000 0.335 233 M C 0.736 176.797 176.300 -0.399 0.000 1.122 233 M CA 0.260 55.008 55.300 -0.920 0.000 1.164 233 M CB 1.011 32.397 32.600 -2.025 0.000 1.459 233 M HN 0.876 nan 8.290 nan 0.000 0.461 234 T N -0.622 113.908 114.554 -0.041 0.000 2.916 234 T HA 0.962 5.313 4.350 0.001 0.000 0.292 234 T C -0.809 174.009 174.700 0.197 0.000 1.055 234 T CA -0.811 61.359 62.100 0.116 0.000 1.009 234 T CB 2.124 71.064 68.868 0.120 0.000 1.118 234 T HN 0.914 nan 8.240 nan 0.000 0.497 235 A N 0.282 123.103 122.820 0.003 0.000 2.511 235 A HA 0.958 5.278 4.320 0.001 0.000 0.293 235 A C -1.381 176.118 177.584 -0.143 0.000 1.098 235 A CA -0.659 51.320 52.037 -0.096 0.000 0.643 235 A CB 0.650 19.434 19.000 -0.361 0.000 1.302 235 A HN 1.917 nan 8.150 nan 0.000 0.446 236 A N -0.555 122.206 122.820 -0.099 0.000 2.498 236 A HA 0.710 5.031 4.320 0.001 0.000 0.298 236 A C -0.506 177.081 177.584 0.005 0.000 1.075 236 A CA -0.442 51.574 52.037 -0.036 0.000 0.714 236 A CB 0.973 19.979 19.000 0.011 0.000 1.299 236 A HN 1.770 nan 8.150 nan 0.000 0.407 237 V N 1.407 121.348 119.914 0.044 0.000 2.644 237 V HA 0.357 4.478 4.120 0.001 0.000 0.305 237 V C 1.646 177.772 176.094 0.054 0.000 1.053 237 V CA 2.265 64.613 62.300 0.080 0.000 1.186 237 V CB 0.247 32.111 31.823 0.068 0.000 0.895 237 V HN 2.227 nan 8.190 nan 0.000 0.490 238 G N 3.524 112.352 108.800 0.048 0.000 2.234 238 G HA2 -0.199 3.762 3.960 0.001 0.000 0.235 238 G HA3 -0.199 3.762 3.960 0.001 0.000 0.235 238 G C 0.102 175.017 174.900 0.024 0.000 0.997 238 G CA 0.128 45.240 45.100 0.020 0.000 0.623 238 G HN 0.663 nan 8.290 nan 0.000 0.514 239 E N 1.039 121.272 120.200 0.055 0.000 2.354 239 E HA 0.433 4.784 4.350 0.001 0.000 0.269 239 E C -0.026 176.594 176.600 0.033 0.000 1.036 239 E CA -0.095 56.339 56.400 0.056 0.000 0.876 239 E CB 0.656 30.401 29.700 0.074 0.000 1.009 239 E HN 0.298 nan 8.360 nan 0.000 0.416 240 K N 1.805 122.185 120.400 -0.032 0.000 2.211 240 K HA 0.371 4.691 4.320 0.001 0.000 0.275 240 K C -0.999 175.450 176.600 -0.252 0.000 1.024 240 K CA -0.468 55.684 56.287 -0.225 0.000 0.887 240 K CB 1.424 33.835 32.500 -0.149 0.000 1.084 240 K HN 0.153 nan 8.250 nan 0.000 0.463 241 V N 4.243 123.943 119.914 -0.357 0.000 2.588 241 V HA 0.309 4.429 4.120 0.001 0.000 0.304 241 V C -0.958 174.963 176.094 -0.289 0.000 1.042 241 V CA -1.039 61.159 62.300 -0.170 0.000 0.877 241 V CB 1.694 33.602 31.823 0.141 0.000 0.996 241 V HN 0.563 nan 8.190 nan 0.000 0.425 242 L N 6.215 127.279 121.223 -0.265 0.000 2.272 242 L HA 0.638 4.978 4.340 0.001 0.000 0.289 242 L C -0.588 176.254 176.870 -0.045 0.000 1.032 242 L CA 0.255 54.980 54.840 -0.192 0.000 0.810 242 L CB 0.955 42.709 42.059 -0.508 0.000 1.205 242 L HN 0.560 nan 8.230 nan 0.000 0.422 243 I N 6.124 126.750 120.570 0.093 0.000 2.354 243 I HA 0.322 4.493 4.170 0.001 0.000 0.286 243 I C -0.601 175.650 176.117 0.224 0.000 1.007 243 I CA -0.734 60.661 61.300 0.158 0.000 1.167 243 I CB 1.559 39.643 38.000 0.141 0.000 1.320 243 I HN 0.241 nan 8.210 nan 0.000 0.458 244 V N 5.736 125.771 119.914 0.203 0.000 2.509 244 V HA 0.294 4.414 4.120 0.001 0.000 0.284 244 V C -0.449 175.861 176.094 0.360 0.000 1.047 244 V CA -0.405 62.046 62.300 0.253 0.000 0.952 244 V CB 1.268 33.182 31.823 0.151 0.000 0.988 244 V HN 0.657 nan 8.190 nan 0.000 0.469 245 H N 2.407 121.634 119.070 0.262 0.000 2.759 245 H HA 0.671 5.228 4.556 0.001 0.000 0.354 245 H C -0.396 175.044 175.328 0.187 0.000 1.074 245 H CA -0.187 55.988 56.048 0.212 0.000 1.226 245 H CB 1.711 31.620 29.762 0.245 0.000 1.648 245 H HN 0.811 nan 8.280 nan 0.000 0.529 246 S N 4.433 120.325 115.700 0.319 0.000 2.599 246 S HA 0.492 4.963 4.470 0.001 0.000 0.287 246 S C -1.244 173.459 174.600 0.171 0.000 1.105 246 S CA -0.956 57.383 58.200 0.233 0.000 0.899 246 S CB 2.522 65.840 63.200 0.196 0.000 1.100 246 S HN 0.596 nan 8.310 nan 0.000 0.482 247 Q N 0.343 120.198 119.800 0.092 0.000 2.406 247 Q HA 0.493 4.834 4.340 0.001 0.000 0.244 247 Q C -0.084 175.914 176.000 -0.004 0.000 0.884 247 Q CA -0.293 55.532 55.803 0.036 0.000 0.813 247 Q CB 1.638 30.397 28.738 0.035 0.000 1.368 247 Q HN 0.988 nan 8.270 nan 0.000 0.439 248 A N 3.117 125.914 122.820 -0.038 0.000 2.169 248 A HA 0.001 4.321 4.320 0.001 0.000 0.212 248 A C 1.131 178.666 177.584 -0.081 0.000 1.153 248 A CA 1.425 53.418 52.037 -0.075 0.000 0.756 248 A CB 0.144 19.072 19.000 -0.121 0.000 0.813 248 A HN 0.621 nan 8.150 nan 0.000 0.471 249 N N -1.797 116.877 118.700 -0.043 0.000 2.166 249 N HA 0.145 4.886 4.740 0.001 0.000 0.222 249 N C 0.091 175.609 175.510 0.013 0.000 1.282 249 N CA -0.016 53.022 53.050 -0.020 0.000 0.890 249 N CB 0.556 39.043 38.487 -0.001 0.000 1.114 249 N HN 0.332 nan 8.380 nan 0.000 0.494 250 R N 0.123 120.628 120.500 0.007 0.000 2.668 250 R HA 0.272 4.612 4.340 0.001 0.000 0.272 250 R C -1.483 174.797 176.300 -0.034 0.000 1.019 250 R CA -0.635 55.474 56.100 0.014 0.000 0.894 250 R CB 0.933 31.258 30.300 0.042 0.000 1.228 250 R HN 0.008 nan 8.270 nan 0.000 0.460 251 D N 1.094 121.468 120.400 -0.043 0.000 2.400 251 D HA 0.115 4.755 4.640 0.001 0.000 0.238 251 D C -0.186 176.000 176.300 -0.190 0.000 1.157 251 D CA 0.783 54.675 54.000 -0.180 0.000 0.889 251 D CB 1.412 42.192 40.800 -0.032 0.000 1.199 251 D HN 0.422 nan 8.370 nan 0.000 0.436 252 T N -0.449 113.881 114.554 -0.374 0.000 2.864 252 T HA 0.584 4.935 4.350 0.001 0.000 0.299 252 T C -1.468 173.032 174.700 -0.334 0.000 1.166 252 T CA -1.006 60.944 62.100 -0.250 0.000 1.007 252 T CB 1.034 69.804 68.868 -0.164 0.000 1.219 252 T HN 0.516 nan 8.240 nan 0.000 0.506 253 R N 2.052 122.422 120.500 -0.216 0.000 2.629 253 R HA 0.408 4.748 4.340 0.001 0.000 0.275 253 R C -3.205 172.855 176.300 -0.400 0.000 1.719 253 R CA -1.806 54.186 56.100 -0.181 0.000 1.472 253 R CB 0.733 31.068 30.300 0.058 0.000 1.237 253 R HN 0.314 nan 8.270 nan 0.000 0.589 254 P HA 0.007 nan 4.420 nan 0.000 0.269 254 P C -1.054 175.460 177.300 -1.311 0.000 1.209 254 P CA 0.194 62.629 63.100 -1.108 0.000 0.776 254 P CB 0.427 31.381 31.700 -1.243 0.000 0.876 255 H N 1.666 120.123 119.070 -1.022 0.000 3.026 255 H HA 0.512 5.068 4.556 0.001 0.000 0.352 255 H C -1.891 173.283 175.328 -0.257 0.000 1.090 255 H CA -0.839 54.841 56.048 -0.613 0.000 1.268 255 H CB 0.733 30.397 29.762 -0.164 0.000 1.816 255 H HN 0.172 nan 8.280 nan 0.000 0.518 256 L N 5.961 126.851 121.223 -0.556 0.000 2.272 256 L HA 0.365 4.706 4.340 0.001 0.000 0.284 256 L C -0.380 176.252 176.870 -0.397 0.000 1.045 256 L CA -0.376 54.382 54.840 -0.137 0.000 0.842 256 L CB 0.403 42.449 42.059 -0.020 0.000 1.224 256 L HN 0.834 nan 8.230 nan 0.000 0.430 257 M N 5.651 125.226 119.600 -0.043 0.000 2.307 257 M HA 0.332 4.812 4.480 0.001 0.000 0.346 257 M C 1.163 177.519 176.300 0.093 0.000 1.552 257 M CA 1.503 56.897 55.300 0.155 0.000 1.116 257 M CB -0.109 32.682 32.600 0.318 0.000 1.889 257 M HN 0.925 nan 8.290 nan 0.000 0.460 258 G N 2.808 111.608 108.800 0.000 0.000 2.213 258 G HA2 -0.171 3.789 3.960 0.001 0.000 0.226 258 G HA3 -0.171 3.789 3.960 0.001 0.000 0.226 258 G C 0.019 174.933 174.900 0.023 0.000 0.992 258 G CA -0.164 44.889 45.100 -0.077 0.000 0.632 258 G HN 1.089 nan 8.290 nan 0.000 0.511 259 G N -1.306 107.429 108.800 -0.107 0.000 3.247 259 G HA2 0.773 4.733 3.960 0.001 0.000 0.226 259 G HA3 0.773 4.733 3.960 0.001 0.000 0.226 259 G C -0.843 173.462 174.900 -0.991 0.000 1.220 259 G CA -0.028 44.828 45.100 -0.406 0.000 0.875 259 G HN 0.685 nan 8.290 nan 0.000 0.606 260 H N -2.584 115.944 119.070 -0.903 0.000 2.918 260 H HA 0.546 5.102 4.556 0.001 0.000 0.303 260 H C -0.170 174.879 175.328 -0.465 0.000 1.380 260 H CA -0.201 55.609 56.048 -0.396 0.000 1.134 260 H CB 1.594 31.288 29.762 -0.115 0.000 1.842 260 H HN 0.799 nan 8.280 nan 0.000 0.533 261 G N 0.268 109.021 108.800 -0.079 0.000 2.655 261 G HA2 0.153 4.113 3.960 0.001 0.000 0.334 261 G HA3 0.153 4.113 3.960 0.001 0.000 0.334 261 G C -0.215 174.568 174.900 -0.194 0.000 1.099 261 G CA -0.390 44.470 45.100 -0.401 0.000 1.075 261 G HN 0.566 nan 8.290 nan 0.000 0.463 262 D N 1.156 121.557 120.400 0.002 0.000 2.123 262 D HA -0.080 4.561 4.640 0.001 0.000 0.196 262 D C -0.104 175.832 176.300 -0.606 0.000 0.992 262 D CA 1.617 55.501 54.000 -0.193 0.000 0.833 262 D CB 0.102 40.891 40.800 -0.017 0.000 0.954 262 D HN 0.501 nan 8.370 nan 0.000 0.455 263 Y N -0.963 119.229 120.300 -0.180 0.000 2.373 263 Y HA 0.473 5.023 4.550 0.001 0.000 0.336 263 Y C -0.447 175.119 175.900 -0.555 0.000 0.979 263 Y CA -0.898 56.938 58.100 -0.440 0.000 1.080 263 Y CB 2.352 40.444 38.460 -0.614 0.000 1.190 263 Y HN -0.416 nan 8.280 nan 0.000 0.446 264 V N 2.738 122.349 119.914 -0.506 0.000 2.482 264 V HA 0.215 4.335 4.120 0.001 0.000 0.295 264 V C -1.072 174.821 176.094 -0.335 0.000 1.026 264 V CA -1.142 60.883 62.300 -0.458 0.000 0.856 264 V CB 1.617 33.066 31.823 -0.622 0.000 1.001 264 V HN 0.782 nan 8.190 nan 0.000 0.424 265 W N 4.116 125.423 121.300 0.012 0.000 2.085 265 W HA 0.344 5.005 4.660 0.001 0.000 0.392 265 W C 1.127 177.651 176.519 0.009 0.000 0.862 265 W CA -0.232 57.143 57.345 0.050 0.000 1.542 265 W CB 0.743 30.280 29.460 0.130 0.000 1.672 265 W HN 0.838 nan 8.180 nan 0.000 0.309 266 A N 1.758 124.663 122.820 0.142 0.000 1.972 266 A HA -0.220 4.101 4.320 0.001 0.000 0.219 266 A C 2.108 179.780 177.584 0.148 0.000 1.169 266 A CA 2.401 54.540 52.037 0.170 0.000 0.635 266 A CB -0.620 18.493 19.000 0.188 0.000 0.810 266 A HN 0.469 nan 8.150 nan 0.000 0.446 267 T N -4.436 110.187 114.554 0.115 0.000 3.113 267 T HA 0.360 4.711 4.350 0.001 0.000 0.256 267 T C 1.472 176.146 174.700 -0.043 0.000 1.131 267 T CA 1.122 63.252 62.100 0.050 0.000 1.074 267 T CB -0.139 68.754 68.868 0.042 0.000 0.944 267 T HN 1.721 nan 8.240 nan 0.000 0.516 268 G N 1.452 110.240 108.800 -0.020 0.000 2.162 268 G HA2 -0.219 3.742 3.960 0.001 0.000 0.260 268 G HA3 -0.219 3.742 3.960 0.001 0.000 0.260 268 G C -0.087 174.475 174.900 -0.565 0.000 0.976 268 G CA 0.116 45.084 45.100 -0.219 0.000 0.655 268 G HN 0.609 nan 8.290 nan 0.000 0.533 269 K N 0.073 120.258 120.400 -0.358 0.000 2.265 269 K HA 0.540 4.860 4.320 0.001 0.000 0.267 269 K C 0.772 177.261 176.600 -0.185 0.000 0.994 269 K CA -1.144 54.891 56.287 -0.419 0.000 0.860 269 K CB 0.744 33.118 32.500 -0.210 0.000 1.099 269 K HN 0.147 nan 8.250 nan 0.000 0.448 270 F N 0.658 120.523 119.950 -0.142 0.000 2.451 270 F HA -0.124 4.403 4.527 0.001 0.000 0.299 270 F C 1.388 177.225 175.800 0.061 0.000 1.101 270 F CA 0.338 58.240 58.000 -0.163 0.000 1.436 270 F CB 0.122 38.947 39.000 -0.292 0.000 1.074 270 F HN 0.420 nan 8.300 nan 0.000 0.553 271 N N -0.426 118.397 118.700 0.205 0.000 2.398 271 N HA -0.000 4.740 4.740 0.001 0.000 0.188 271 N C -0.026 175.583 175.510 0.164 0.000 1.122 271 N CA 0.503 53.653 53.050 0.167 0.000 0.866 271 N CB -0.006 38.549 38.487 0.113 0.000 0.970 271 N HN -0.020 nan 8.380 nan 0.000 0.462 272 T N 2.896 117.571 114.554 0.201 0.000 2.743 272 T HA 0.314 4.665 4.350 0.001 0.000 0.292 272 T C -2.518 172.333 174.700 0.253 0.000 0.972 272 T CA -1.371 60.835 62.100 0.177 0.000 0.967 272 T CB 1.854 70.805 68.868 0.140 0.000 0.926 272 T HN -0.059 nan 8.240 nan 0.000 0.459 273 P HA 0.072 nan 4.420 nan 0.000 0.263 273 P C -2.276 175.037 177.300 0.022 0.000 1.175 273 P CA -0.871 62.304 63.100 0.125 0.000 0.761 273 P CB -0.215 31.524 31.700 0.066 0.000 0.794 274 P HA 0.134 nan 4.420 nan 0.000 0.274 274 P C -0.588 176.557 177.300 -0.258 0.000 1.231 274 P CA -0.047 62.762 63.100 -0.484 0.000 0.790 274 P CB 0.841 31.819 31.700 -1.203 0.000 0.951 275 D N 0.002 120.262 120.400 -0.233 0.000 2.358 275 D HA 0.305 4.946 4.640 0.001 0.000 0.244 275 D C 0.096 176.257 176.300 -0.232 0.000 1.163 275 D CA 0.019 53.923 54.000 -0.160 0.000 0.945 275 D CB 1.146 41.888 40.800 -0.097 0.000 1.152 275 D HN 0.209 nan 8.370 nan 0.000 0.451 276 V N -2.498 117.291 119.914 -0.208 0.000 3.040 276 V HA 0.453 4.574 4.120 0.001 0.000 0.312 276 V C -0.506 175.451 176.094 -0.229 0.000 1.115 276 V CA -0.936 61.180 62.300 -0.306 0.000 0.998 276 V CB 2.108 33.717 31.823 -0.356 0.000 1.042 276 V HN 0.508 nan 8.190 nan 0.000 0.433 277 D N 0.156 120.398 120.400 -0.263 0.000 2.870 277 D HA -0.135 4.505 4.640 0.001 0.000 0.228 277 D C 0.235 176.499 176.300 -0.060 0.000 1.147 277 D CA 1.071 54.960 54.000 -0.185 0.000 0.757 277 D CB -0.677 40.012 40.800 -0.184 0.000 1.091 277 D HN 0.816 nan 8.370 nan 0.000 0.429 278 Q N 0.174 119.959 119.800 -0.024 0.000 2.337 278 Q HA 0.088 4.428 4.340 0.001 0.000 0.270 278 Q C 1.769 177.966 176.000 0.328 0.000 1.002 278 Q CA 0.418 56.299 55.803 0.131 0.000 0.888 278 Q CB 0.843 29.642 28.738 0.101 0.000 1.222 278 Q HN 0.612 nan 8.270 nan 0.000 0.400 279 E N 0.815 121.220 120.200 0.341 0.000 2.099 279 E HA 0.057 4.408 4.350 0.001 0.000 0.191 279 E C -0.298 176.571 176.600 0.448 0.000 0.962 279 E CA 0.474 57.097 56.400 0.371 0.000 0.826 279 E CB 0.450 30.299 29.700 0.249 0.000 0.788 279 E HN 0.359 nan 8.360 nan 0.000 0.461 280 T N 1.166 115.923 114.554 0.338 0.000 3.071 280 T HA 0.374 4.725 4.350 0.001 0.000 0.311 280 T C -1.509 173.344 174.700 0.255 0.000 1.042 280 T CA -0.884 61.293 62.100 0.128 0.000 1.028 280 T CB 0.809 69.638 68.868 -0.065 0.000 1.068 280 T HN 0.355 nan 8.240 nan 0.000 0.451 281 W N 2.356 123.703 121.300 0.079 0.000 2.594 281 W HA 0.881 5.541 4.660 0.001 0.000 0.365 281 W C -1.185 175.425 176.519 0.151 0.000 1.196 281 W CA -1.421 55.982 57.345 0.097 0.000 1.258 281 W CB 0.618 30.122 29.460 0.074 0.000 1.405 281 W HN 0.509 nan 8.180 nan 0.000 0.640 282 F N 1.837 121.909 119.950 0.203 0.000 2.547 282 F HA 0.633 5.161 4.527 0.001 0.000 0.316 282 F C -1.114 174.746 175.800 0.099 0.000 1.121 282 F CA -1.668 56.373 58.000 0.069 0.000 0.911 282 F CB 1.059 40.090 39.000 0.051 0.000 1.179 282 F HN 0.241 nan 8.300 nan 0.000 0.443 283 I N 8.227 128.437 120.570 -0.600 0.000 2.439 283 I HA 0.342 4.512 4.170 0.001 0.000 0.285 283 I C -2.381 173.329 176.117 -0.679 0.000 1.021 283 I CA -2.084 58.976 61.300 -0.399 0.000 1.091 283 I CB 2.053 39.943 38.000 -0.183 0.000 1.242 283 I HN 0.361 nan 8.210 nan 0.000 0.439 284 P HA 0.099 nan 4.420 nan 0.000 0.274 284 P C 0.195 177.424 177.300 -0.118 0.000 1.231 284 P CA -0.070 62.882 63.100 -0.247 0.000 0.790 284 P CB 0.803 32.526 31.700 0.038 0.000 0.951 285 G N 0.403 109.165 108.800 -0.064 0.000 2.321 285 G HA2 0.290 4.251 3.960 0.001 0.000 0.237 285 G HA3 0.290 4.251 3.960 0.001 0.000 0.237 285 G C 1.004 175.921 174.900 0.029 0.000 1.282 285 G CA 0.344 45.434 45.100 -0.016 0.000 0.886 285 G HN 0.898 nan 8.290 nan 0.000 0.528 286 G N -0.364 108.464 108.800 0.046 0.000 2.131 286 G HA2 0.285 4.246 3.960 0.001 0.000 0.223 286 G HA3 0.285 4.246 3.960 0.001 0.000 0.223 286 G C 0.308 175.334 174.900 0.209 0.000 0.990 286 G CA 0.702 45.891 45.100 0.148 0.000 0.671 286 G HN 2.111 nan 8.290 nan 0.000 0.521 287 A N -1.285 121.597 122.820 0.103 0.000 2.593 287 A HA 1.118 5.438 4.320 0.001 0.000 0.290 287 A C -0.143 177.472 177.584 0.053 0.000 1.126 287 A CA 0.191 52.285 52.037 0.095 0.000 0.695 287 A CB 1.228 20.260 19.000 0.053 0.000 1.290 287 A HN 2.097 nan 8.150 nan 0.000 0.414 288 A N -0.602 122.233 122.820 0.024 0.000 2.380 288 A HA 0.941 5.262 4.320 0.001 0.000 0.315 288 A C 0.090 177.686 177.584 0.019 0.000 1.101 288 A CA -0.079 51.981 52.037 0.039 0.000 0.771 288 A CB 1.576 20.574 19.000 -0.003 0.000 1.287 288 A HN 2.232 nan 8.150 nan 0.000 0.436 289 G N -1.092 107.777 108.800 0.115 0.000 2.733 289 G HA2 0.836 4.797 3.960 0.001 0.000 0.288 289 G HA3 0.836 4.797 3.960 0.001 0.000 0.288 289 G C -0.951 174.087 174.900 0.231 0.000 1.373 289 G CA -0.077 45.115 45.100 0.153 0.000 0.895 289 G HN 1.848 nan 8.290 nan 0.000 0.479 290 A N -1.049 121.947 122.820 0.293 0.000 2.488 290 A HA 0.914 5.234 4.320 0.001 0.000 0.298 290 A C -0.449 177.362 177.584 0.378 0.000 1.044 290 A CA 0.048 52.304 52.037 0.366 0.000 0.693 290 A CB 1.531 20.766 19.000 0.392 0.000 1.272 290 A HN 2.157 nan 8.150 nan 0.000 0.402 291 A N 1.224 124.195 122.820 0.252 0.000 2.355 291 A HA 0.807 5.128 4.320 0.001 0.000 0.317 291 A C -1.337 176.384 177.584 0.228 0.000 1.094 291 A CA -0.411 51.637 52.037 0.019 0.000 0.764 291 A CB 0.847 19.633 19.000 -0.356 0.000 1.230 291 A HN 1.483 nan 8.150 nan 0.000 0.448 292 F N 2.453 122.459 119.950 0.093 0.000 2.449 292 F HA 0.670 5.198 4.527 0.001 0.000 0.342 292 F C -1.281 174.614 175.800 0.158 0.000 1.127 292 F CA -0.625 57.487 58.000 0.187 0.000 0.975 292 F CB 1.305 40.485 39.000 0.300 0.000 1.146 292 F HN 0.595 nan 8.300 nan 0.000 0.444 293 Y N 3.588 123.772 120.300 -0.193 0.000 2.492 293 Y HA 0.501 5.051 4.550 0.001 0.000 0.346 293 Y C -1.027 174.668 175.900 -0.343 0.000 0.997 293 Y CA -1.034 56.928 58.100 -0.231 0.000 1.025 293 Y CB 2.084 40.271 38.460 -0.455 0.000 1.263 293 Y HN 0.509 nan 8.280 nan 0.000 0.454 294 T N 7.005 121.070 114.554 -0.816 0.000 2.756 294 T HA 0.379 4.730 4.350 0.001 0.000 0.290 294 T C -0.680 173.387 174.700 -1.054 0.000 0.985 294 T CA -0.259 61.465 62.100 -0.626 0.000 0.955 294 T CB -0.341 68.373 68.868 -0.257 0.000 0.930 294 T HN 0.366 nan 8.240 nan 0.000 0.451 295 F N 2.348 121.957 119.950 -0.568 0.000 2.529 295 F HA 0.125 4.653 4.527 0.001 0.000 0.365 295 F C 1.811 177.483 175.800 -0.214 0.000 1.102 295 F CA 0.295 58.075 58.000 -0.366 0.000 1.271 295 F CB 0.747 39.638 39.000 -0.182 0.000 1.120 295 F HN 0.587 nan 8.300 nan 0.000 0.579 296 Q N 0.946 120.789 119.800 0.073 0.000 2.211 296 Q HA 0.165 4.505 4.340 0.001 0.000 0.242 296 Q C -0.362 175.661 176.000 0.038 0.000 0.825 296 Q CA 0.065 55.884 55.803 0.027 0.000 0.951 296 Q CB 1.126 29.850 28.738 -0.023 0.000 1.130 296 Q HN 0.569 nan 8.270 nan 0.000 0.496 297 Q N 0.887 120.800 119.800 0.188 0.000 2.359 297 Q HA 0.443 4.783 4.340 0.001 0.000 0.274 297 Q C -2.607 173.594 176.000 0.336 0.000 1.074 297 Q CA -1.827 54.032 55.803 0.094 0.000 0.810 297 Q CB 2.744 31.444 28.738 -0.063 0.000 1.342 297 Q HN -0.012 nan 8.270 nan 0.000 0.427 298 P HA 0.589 nan 4.420 nan 0.000 0.279 298 P C -0.077 177.462 177.300 0.398 0.000 1.276 298 P CA 0.159 63.457 63.100 0.329 0.000 0.801 298 P CB 1.338 33.198 31.700 0.267 0.000 1.127 299 G N -0.535 108.454 108.800 0.315 0.000 2.373 299 G HA2 -0.044 3.917 3.960 0.001 0.000 0.634 299 G HA3 -0.044 3.917 3.960 0.001 0.000 0.634 299 G C -1.499 173.566 174.900 0.275 0.000 1.267 299 G CA -0.546 44.697 45.100 0.237 0.000 1.008 299 G HN 0.689 nan 8.290 nan 0.000 0.497 300 I N 0.172 120.830 120.570 0.147 0.000 2.396 300 I HA 0.709 4.879 4.170 0.001 0.000 0.292 300 I C -0.787 175.427 176.117 0.161 0.000 0.999 300 I CA -1.028 60.370 61.300 0.162 0.000 1.310 300 I CB 0.652 38.647 38.000 -0.009 0.000 1.404 300 I HN 0.492 nan 8.210 nan 0.000 0.496 301 Y N 5.539 125.937 120.300 0.163 0.000 2.446 301 Y HA 0.639 5.189 4.550 0.001 0.000 0.345 301 Y C 0.262 176.326 175.900 0.273 0.000 0.984 301 Y CA -0.851 57.392 58.100 0.239 0.000 1.058 301 Y CB 2.006 40.681 38.460 0.358 0.000 1.220 301 Y HN 0.583 nan 8.280 nan 0.000 0.455 302 A N 2.797 125.865 122.820 0.414 0.000 2.292 302 A HA 0.532 4.852 4.320 0.001 0.000 0.319 302 A C -1.913 175.970 177.584 0.497 0.000 1.206 302 A CA -0.524 51.793 52.037 0.466 0.000 0.835 302 A CB 0.087 19.335 19.000 0.413 0.000 1.164 302 A HN 0.683 nan 8.150 nan 0.000 0.505 303 Y N 3.548 124.077 120.300 0.382 0.000 2.334 303 Y HA 0.527 5.078 4.550 0.001 0.000 0.336 303 Y C -0.247 175.827 175.900 0.289 0.000 0.960 303 Y CA -0.603 57.680 58.100 0.305 0.000 1.164 303 Y CB 1.372 40.046 38.460 0.356 0.000 1.155 303 Y HN 0.839 nan 8.280 nan 0.000 0.478 304 V N 3.038 122.851 119.914 -0.169 0.000 3.160 304 V HA 0.571 4.692 4.120 0.001 0.000 0.310 304 V C -1.067 174.916 176.094 -0.186 0.000 1.181 304 V CA -1.235 61.007 62.300 -0.097 0.000 1.047 304 V CB 1.971 33.664 31.823 -0.218 0.000 1.068 304 V HN 0.801 nan 8.190 nan 0.000 0.441 305 N N 1.000 119.641 118.700 -0.099 0.000 2.422 305 N HA 0.168 4.908 4.740 0.001 0.000 0.264 305 N C 0.349 175.766 175.510 -0.155 0.000 1.063 305 N CA 0.015 52.994 53.050 -0.119 0.000 0.959 305 N CB 0.480 38.906 38.487 -0.102 0.000 1.087 305 N HN 0.954 nan 8.380 nan 0.000 0.483 306 H N 2.995 121.954 119.070 -0.184 0.000 2.572 306 H HA 0.017 4.573 4.556 0.001 0.000 0.278 306 H C -0.300 174.966 175.328 -0.103 0.000 1.050 306 H CA 0.149 56.106 56.048 -0.151 0.000 1.168 306 H CB -0.062 29.585 29.762 -0.192 0.000 1.316 306 H HN 0.537 nan 8.280 nan 0.000 0.610 307 N N 1.388 120.080 118.700 -0.013 0.000 2.415 307 N HA -0.013 4.727 4.740 0.001 0.000 0.246 307 N C 1.050 176.508 175.510 -0.088 0.000 1.078 307 N CA -0.212 52.834 53.050 -0.006 0.000 0.942 307 N CB 0.480 38.958 38.487 -0.015 0.000 1.140 307 N HN 0.311 nan 8.380 nan 0.000 0.501 308 L N 3.658 124.835 121.223 -0.076 0.000 2.353 308 L HA -0.101 4.239 4.340 0.001 0.000 0.220 308 L C 1.881 178.754 176.870 0.005 0.000 1.133 308 L CA 0.771 55.575 54.840 -0.060 0.000 0.798 308 L CB -0.116 41.958 42.059 0.026 0.000 0.922 308 L HN 0.591 nan 8.230 nan 0.000 0.445 309 I N -0.460 120.100 120.570 -0.018 0.000 2.333 309 I HA -0.203 3.967 4.170 0.001 0.000 0.246 309 I C 2.355 178.427 176.117 -0.076 0.000 1.106 309 I CA 1.097 62.387 61.300 -0.016 0.000 1.411 309 I CB -0.190 37.799 38.000 -0.017 0.000 1.082 309 I HN 0.228 nan 8.210 nan 0.000 0.420 310 E N 1.080 121.212 120.200 -0.114 0.000 2.110 310 E HA -0.193 4.157 4.350 0.001 0.000 0.193 310 E C 2.318 178.754 176.600 -0.275 0.000 0.988 310 E CA 1.276 57.575 56.400 -0.168 0.000 0.804 310 E CB -0.128 29.482 29.700 -0.149 0.000 0.745 310 E HN 0.512 nan 8.360 nan 0.000 0.458 311 A N 0.381 122.983 122.820 -0.363 0.000 1.872 311 A HA -0.074 4.247 4.320 0.001 0.000 0.214 311 A C 1.673 178.835 177.584 -0.704 0.000 1.187 311 A CA 1.000 52.650 52.037 -0.644 0.000 0.614 311 A CB -0.398 18.063 19.000 -0.898 0.000 0.826 311 A HN 0.200 nan 8.150 nan 0.000 0.442 312 F N -1.238 118.639 119.950 -0.122 0.000 2.731 312 F HA 0.200 4.728 4.527 0.001 0.000 0.298 312 F C 2.217 177.968 175.800 -0.082 0.000 1.106 312 F CA 0.211 58.157 58.000 -0.091 0.000 1.329 312 F CB 0.568 39.525 39.000 -0.073 0.000 1.100 312 F HN 0.109 nan 8.300 nan 0.000 0.592 313 E N -0.390 119.827 120.200 0.029 0.000 2.256 313 E HA 0.135 4.485 4.350 0.001 0.000 0.198 313 E C 1.771 178.329 176.600 -0.071 0.000 0.908 313 E CA 0.504 56.901 56.400 -0.006 0.000 0.915 313 E CB 0.113 29.805 29.700 -0.014 0.000 0.890 313 E HN 0.224 nan 8.360 nan 0.000 0.484 314 L N -0.572 120.579 121.223 -0.120 0.000 2.529 314 L HA 0.262 4.602 4.340 0.001 0.000 0.223 314 L C 1.421 178.191 176.870 -0.166 0.000 1.113 314 L CA 1.200 55.943 54.840 -0.162 0.000 0.861 314 L CB 0.226 42.185 42.059 -0.167 0.000 1.012 314 L HN 0.312 nan 8.230 nan 0.000 0.461 315 G N -1.369 107.306 108.800 -0.209 0.000 2.192 315 G HA2 -0.157 3.803 3.960 0.001 0.000 0.193 315 G HA3 -0.157 3.803 3.960 0.001 0.000 0.193 315 G C 0.645 175.266 174.900 -0.464 0.000 0.999 315 G CA -0.064 44.888 45.100 -0.247 0.000 0.659 315 G HN 0.471 nan 8.290 nan 0.000 0.503 316 A N 0.237 122.689 122.820 -0.613 0.000 3.118 316 A HA 0.834 5.155 4.320 0.001 0.000 0.256 316 A C 0.725 177.700 177.584 -1.015 0.000 1.667 316 A CA 1.215 52.587 52.037 -1.109 0.000 1.338 316 A CB -0.679 17.823 19.000 -0.830 0.000 1.127 316 A HN 2.029 nan 8.150 nan 0.000 0.634 317 A N 0.381 122.785 122.820 -0.694 0.000 2.455 317 A HA 0.846 5.167 4.320 0.001 0.000 0.300 317 A C -0.217 177.420 177.584 0.089 0.000 1.040 317 A CA 0.159 52.071 52.037 -0.208 0.000 0.697 317 A CB 1.225 20.024 19.000 -0.335 0.000 1.265 317 A HN 1.704 nan 8.150 nan 0.000 0.407 318 A N 1.549 124.576 122.820 0.346 0.000 2.430 318 A HA 0.896 5.216 4.320 0.001 0.000 0.300 318 A C -0.779 176.962 177.584 0.263 0.000 1.124 318 A CA -0.537 51.622 52.037 0.202 0.000 0.766 318 A CB 1.019 20.147 19.000 0.213 0.000 1.328 318 A HN 0.966 nan 8.150 nan 0.000 0.424 319 H N -1.114 117.968 119.070 0.021 0.000 2.747 319 H HA 0.599 5.156 4.556 0.001 0.000 0.371 319 H C -1.771 173.478 175.328 -0.131 0.000 1.161 319 H CA -0.431 55.658 56.048 0.068 0.000 1.167 319 H CB 2.024 31.828 29.762 0.070 0.000 1.732 319 H HN 0.511 nan 8.280 nan 0.000 0.544 320 F N 1.355 121.427 119.950 0.205 0.000 2.495 320 F HA 0.353 4.881 4.527 0.001 0.000 0.327 320 F C -0.154 175.690 175.800 0.073 0.000 1.103 320 F CA -0.732 57.287 58.000 0.032 0.000 0.949 320 F CB 1.702 40.681 39.000 -0.035 0.000 1.142 320 F HN 0.194 nan 8.300 nan 0.000 0.457 321 K N 3.426 123.918 120.400 0.155 0.000 2.339 321 K HA 0.614 4.935 4.320 0.001 0.000 0.264 321 K C -1.392 175.242 176.600 0.057 0.000 0.986 321 K CA -0.623 55.739 56.287 0.125 0.000 0.866 321 K CB 2.060 34.608 32.500 0.081 0.000 1.103 321 K HN 0.311 nan 8.250 nan 0.000 0.441 322 V N 2.664 122.623 119.914 0.074 0.000 2.459 322 V HA 0.293 4.413 4.120 0.001 0.000 0.295 322 V C 0.374 176.506 176.094 0.063 0.000 1.029 322 V CA -0.807 61.471 62.300 -0.037 0.000 0.874 322 V CB 1.623 33.363 31.823 -0.139 0.000 0.985 322 V HN 0.885 nan 8.190 nan 0.000 0.438 323 T N 1.104 115.678 114.554 0.033 0.000 2.927 323 T HA 0.930 5.280 4.350 0.001 0.000 0.281 323 T C 0.204 174.948 174.700 0.075 0.000 0.998 323 T CA 0.066 62.205 62.100 0.065 0.000 1.019 323 T CB 1.787 70.684 68.868 0.049 0.000 1.061 323 T HN 1.790 nan 8.240 nan 0.000 0.518 324 G N 0.348 109.202 108.800 0.089 0.000 2.347 324 G HA2 0.163 4.123 3.960 0.001 0.000 0.341 324 G HA3 0.163 4.123 3.960 0.001 0.000 0.341 324 G C -1.498 173.473 174.900 0.119 0.000 1.287 324 G CA -1.055 44.098 45.100 0.089 0.000 0.984 324 G HN 0.866 nan 8.290 nan 0.000 0.526 325 E N -0.033 120.230 120.200 0.105 0.000 2.283 325 E HA 0.204 4.554 4.350 0.001 0.000 0.278 325 E C -0.180 176.515 176.600 0.157 0.000 1.027 325 E CA -0.619 55.860 56.400 0.131 0.000 0.843 325 E CB 1.599 31.354 29.700 0.091 0.000 1.062 325 E HN 0.495 nan 8.360 nan 0.000 0.401 326 W N 4.023 125.356 121.300 0.055 0.000 2.190 326 W HA 0.051 4.711 4.660 0.001 0.000 0.330 326 W C -0.365 176.187 176.519 0.055 0.000 1.299 326 W CA -0.105 57.275 57.345 0.059 0.000 1.215 326 W CB 0.764 30.252 29.460 0.046 0.000 1.147 326 W HN 0.411 nan 8.180 nan 0.000 0.563 327 N N 4.476 122.677 118.700 -0.830 0.000 2.501 327 N HA 0.024 4.764 4.740 0.001 0.000 0.245 327 N C 0.319 175.558 175.510 -0.451 0.000 0.974 327 N CA -0.007 52.759 53.050 -0.473 0.000 0.941 327 N CB 0.579 38.841 38.487 -0.375 0.000 1.122 327 N HN 0.394 nan 8.380 nan 0.000 0.507 328 D N 1.476 121.863 120.400 -0.021 0.000 2.317 328 D HA -0.130 4.511 4.640 0.001 0.000 0.211 328 D C 0.725 177.073 176.300 0.080 0.000 0.966 328 D CA 0.590 54.694 54.000 0.173 0.000 0.876 328 D CB 0.504 41.446 40.800 0.236 0.000 0.927 328 D HN 0.617 nan 8.370 nan 0.000 0.519 329 D N 0.798 121.202 120.400 0.007 0.000 2.123 329 D HA -0.074 4.566 4.640 0.001 0.000 0.200 329 D C 2.298 178.596 176.300 -0.004 0.000 0.976 329 D CA 0.589 54.593 54.000 0.007 0.000 0.831 329 D CB -0.064 40.730 40.800 -0.009 0.000 0.974 329 D HN 0.153 nan 8.370 nan 0.000 0.469 330 L N -1.036 120.152 121.223 -0.058 0.000 2.093 330 L HA 0.062 4.403 4.340 0.001 0.000 0.208 330 L C 1.285 178.157 176.870 0.004 0.000 1.085 330 L CA 0.529 55.338 54.840 -0.052 0.000 0.755 330 L CB -0.077 41.909 42.059 -0.122 0.000 0.904 330 L HN 0.161 nan 8.230 nan 0.000 0.435 331 M N -1.389 118.232 119.600 0.034 0.000 2.365 331 M HA 0.326 4.807 4.480 0.001 0.000 0.288 331 M C -1.474 175.072 176.300 0.409 0.000 1.152 331 M CA -0.133 55.292 55.300 0.209 0.000 0.948 331 M CB 2.449 35.222 32.600 0.288 0.000 1.729 331 M HN -0.242 nan 8.290 nan 0.000 0.487 332 T N 1.342 116.075 114.554 0.298 0.000 2.932 332 T HA 0.373 4.723 4.350 0.001 0.000 0.318 332 T C -1.621 173.159 174.700 0.133 0.000 1.265 332 T CA -0.388 61.871 62.100 0.264 0.000 1.036 332 T CB 1.866 70.860 68.868 0.210 0.000 1.209 332 T HN 0.660 nan 8.240 nan 0.000 0.484 333 S N 3.188 118.925 115.700 0.061 0.000 2.411 333 S HA 0.308 4.778 4.470 0.001 0.000 0.304 333 S C 1.464 176.076 174.600 0.020 0.000 1.098 333 S CA -0.636 57.575 58.200 0.018 0.000 1.068 333 S CB -0.122 63.056 63.200 -0.037 0.000 1.032 333 S HN 0.541 nan 8.310 nan 0.000 0.511 334 V N 5.011 124.944 119.914 0.030 0.000 2.343 334 V HA 0.023 4.143 4.120 0.001 0.000 0.247 334 V C 0.747 176.849 176.094 0.012 0.000 1.051 334 V CA 1.246 63.562 62.300 0.026 0.000 1.036 334 V CB -0.415 31.425 31.823 0.029 0.000 0.654 334 V HN 0.742 nan 8.190 nan 0.000 0.451 335 L N 0.135 121.362 121.223 0.007 0.000 2.446 335 L HA 0.769 5.109 4.340 0.001 0.000 0.268 335 L C -0.048 176.818 176.870 -0.008 0.000 0.975 335 L CA -0.546 54.293 54.840 -0.001 0.000 0.848 335 L CB 0.925 42.985 42.059 0.002 0.000 1.225 335 L HN 0.046 nan 8.230 nan 0.000 0.410 336 A N 5.671 128.481 122.820 -0.017 0.000 2.425 336 A HA 0.575 4.895 4.320 0.001 0.000 0.242 336 A C -2.208 175.363 177.584 -0.021 0.000 1.077 336 A CA -0.900 51.121 52.037 -0.026 0.000 0.781 336 A CB -0.761 18.218 19.000 -0.035 0.000 1.020 336 A HN 0.689 nan 8.150 nan 0.000 0.494 337 P HA 0.082 nan 4.420 nan 0.000 0.257 337 P C -0.378 176.911 177.300 -0.018 0.000 1.162 337 P CA 1.046 64.134 63.100 -0.020 0.000 0.762 337 P CB 0.257 31.942 31.700 -0.024 0.000 0.753 338 S N 1.319 117.011 115.700 -0.014 0.000 2.587 338 S HA 0.689 5.159 4.470 0.001 0.000 0.269 338 S C 0.101 174.695 174.600 -0.010 0.000 1.154 338 S CA -0.757 57.435 58.200 -0.012 0.000 0.824 338 S CB 0.946 64.139 63.200 -0.011 0.000 1.118 338 S HN 0.481 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925