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 1as6_1_B 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 PHLIGGHGDY 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 0.000 177.587 177.584 0.005 0.000 1.274 4 A CA 0.000 52.058 52.037 0.035 0.000 0.836 4 A CB 0.000 19.037 19.000 0.062 0.000 0.831 5 T N -2.107 112.436 114.554 -0.018 0.000 2.899 5 T HA 0.316 nan 4.350 nan 0.000 0.284 5 T C 1.148 175.810 174.700 -0.063 0.000 1.004 5 T CA -1.272 60.810 62.100 -0.030 0.000 1.043 5 T CB 2.070 70.922 68.868 -0.026 0.000 1.013 5 T HN -0.053 8.400 8.240 -0.019 -0.225 0.518 6 A N 2.721 125.504 122.820 -0.060 0.000 2.024 6 A HA -0.249 nan 4.320 nan 0.000 0.220 6 A C 1.744 179.272 177.584 -0.092 0.000 1.164 6 A CA 2.938 54.923 52.037 -0.086 0.000 0.643 6 A CB -0.532 18.432 19.000 -0.059 0.000 0.806 6 A HN 0.662 8.787 8.150 -0.041 0.000 0.451 7 A N -1.537 121.243 122.820 -0.067 0.000 1.872 7 A HA -0.176 nan 4.320 nan 0.000 0.214 7 A C 2.415 179.957 177.584 -0.070 0.000 1.187 7 A CA 2.680 54.681 52.037 -0.060 0.000 0.614 7 A CB -0.536 18.439 19.000 -0.041 0.000 0.826 7 A HN 0.168 8.263 8.150 -0.054 0.023 0.442 8 E N -1.048 119.111 120.200 -0.068 0.000 2.106 8 E HA -0.313 nan 4.350 nan 0.000 0.192 8 E C 2.094 178.628 176.600 -0.110 0.000 0.984 8 E CA 2.696 59.056 56.400 -0.066 0.000 0.806 8 E CB 0.019 29.693 29.700 -0.043 0.000 0.750 8 E HN -0.236 7.996 8.360 -0.061 0.091 0.458 9 I N -2.226 118.238 120.570 -0.177 0.000 2.394 9 I HA -0.326 nan 4.170 nan 0.000 0.251 9 I C 2.092 178.063 176.117 -0.242 0.000 1.136 9 I CA 3.076 64.178 61.300 -0.330 0.000 1.425 9 I CB 0.110 37.801 38.000 -0.515 0.000 1.079 9 I HN 0.235 8.352 8.210 -0.156 0.000 0.425 10 A N 0.204 122.926 122.820 -0.163 0.000 2.066 10 A HA -0.136 nan 4.320 nan 0.000 0.218 10 A C 0.865 178.394 177.584 -0.091 0.000 1.157 10 A CA 2.495 54.461 52.037 -0.119 0.000 0.670 10 A CB -0.719 18.227 19.000 -0.089 0.000 0.804 10 A HN 0.008 7.859 8.150 -0.147 0.210 0.453 11 A N -2.573 120.197 122.820 -0.083 0.000 2.208 11 A HA -0.048 nan 4.320 nan 0.000 0.209 11 A C -0.250 177.299 177.584 -0.059 0.000 1.161 11 A CA 0.203 52.204 52.037 -0.060 0.000 0.782 11 A CB 0.328 19.299 19.000 -0.048 0.000 0.816 11 A HN -0.239 7.700 8.150 -0.092 0.156 0.477 12 L N 0.963 122.139 121.223 -0.079 0.000 2.397 12 L HA 0.186 nan 4.340 nan 0.000 0.271 12 L C -1.720 175.116 176.870 -0.056 0.000 1.148 12 L CA -2.088 52.715 54.840 -0.062 0.000 0.825 12 L CB -0.124 41.887 42.059 -0.080 0.000 1.117 12 L HN -0.699 7.262 8.230 -0.108 0.204 0.456 13 P HA 0.053 nan 4.420 nan 0.000 0.269 13 P C -1.588 175.684 177.300 -0.047 0.000 1.209 13 P CA -0.341 62.735 63.100 -0.040 0.000 0.776 13 P CB 0.682 32.364 31.700 -0.031 0.000 0.876 14 R N -0.672 119.794 120.500 -0.056 0.000 2.637 14 R HA 0.588 nan 4.340 nan 0.000 0.291 14 R C -1.093 175.160 176.300 -0.078 0.000 0.963 14 R CA -0.956 55.102 56.100 -0.070 0.000 0.901 14 R CB 2.311 32.566 30.300 -0.076 0.000 1.160 14 R HN 0.098 8.336 8.270 -0.054 0.000 0.457 15 Q N 2.716 122.453 119.800 -0.105 0.000 2.274 15 Q HA 0.302 nan 4.340 nan 0.000 0.268 15 Q C -1.935 173.943 176.000 -0.204 0.000 1.015 15 Q CA -1.049 54.680 55.803 -0.125 0.000 0.775 15 Q CB 3.216 31.896 28.738 -0.098 0.000 1.256 15 Q HN 0.775 8.976 8.270 -0.115 0.000 0.442 16 K N 5.409 125.697 120.400 -0.187 0.000 2.234 16 K HA 0.429 nan 4.320 nan 0.000 0.282 16 K C -0.751 175.682 176.600 -0.278 0.000 1.039 16 K CA -0.380 55.766 56.287 -0.235 0.000 0.928 16 K CB 0.451 32.864 32.500 -0.146 0.000 1.039 16 K HN 0.189 8.357 8.250 -0.137 0.000 0.470 17 V N 7.050 126.703 119.914 -0.436 0.000 2.581 17 V HA 0.193 nan 4.120 nan 0.000 0.303 17 V C -0.892 175.059 176.094 -0.239 0.000 1.041 17 V CA -1.111 60.931 62.300 -0.429 0.000 0.907 17 V CB 2.604 33.926 31.823 -0.836 0.000 0.994 17 V HN 0.253 8.111 8.190 -0.553 0.000 0.442 18 E N 4.917 125.045 120.200 -0.120 0.000 2.081 18 E HA 0.141 nan 4.350 nan 0.000 0.276 18 E C -0.826 175.815 176.600 0.069 0.000 0.950 18 E CA -1.139 55.256 56.400 -0.007 0.000 0.776 18 E CB 0.607 30.315 29.700 0.013 0.000 1.094 18 E HN 0.174 8.464 8.360 -0.117 0.000 0.402 19 L N 2.026 123.333 121.223 0.140 0.000 2.452 19 L HA 0.079 nan 4.340 nan 0.000 0.267 19 L C -0.405 176.598 176.870 0.222 0.000 1.188 19 L CA 0.297 55.285 54.840 0.247 0.000 0.821 19 L CB 0.638 42.852 42.059 0.258 0.000 1.102 19 L HN 0.187 8.493 8.230 0.127 0.000 0.470 20 V N -2.566 117.510 119.914 0.269 0.000 2.914 20 V HA 0.340 nan 4.120 nan 0.000 0.314 20 V C -1.176 175.068 176.094 0.250 0.000 1.084 20 V CA -2.944 59.494 62.300 0.230 0.000 0.963 20 V CB 3.226 35.189 31.823 0.233 0.000 1.025 20 V HN 0.201 8.590 8.190 0.332 0.000 0.432 21 D N 2.238 122.780 120.400 0.236 0.000 2.382 21 D HA 0.334 nan 4.640 nan 0.000 0.245 21 D C -1.280 175.186 176.300 0.276 0.000 1.120 21 D CA -1.864 52.275 54.000 0.232 0.000 0.890 21 D CB -0.045 40.869 40.800 0.190 0.000 1.201 21 D HN 0.131 8.625 8.370 0.207 0.000 0.433 22 P HA 0.040 nan 4.420 nan 0.000 0.268 22 P C -1.673 175.624 177.300 -0.006 0.000 1.208 22 P CA -0.770 62.391 63.100 0.101 0.000 0.777 22 P CB -0.273 31.435 31.700 0.013 0.000 0.875 23 P HA 0.114 nan 4.420 nan 0.000 0.253 23 P C -1.240 175.939 177.300 -0.201 0.000 1.260 23 P CA 0.417 63.353 63.100 -0.272 0.000 0.800 23 P CB 0.531 31.975 31.700 -0.426 0.000 1.162 24 F N 0.443 120.496 119.950 0.171 0.000 2.380 24 F HA 0.059 nan 4.527 nan 0.000 0.325 24 F C -0.976 174.894 175.800 0.117 0.000 1.136 24 F CA 1.069 59.144 58.000 0.126 0.000 1.171 24 F CB 0.926 39.987 39.000 0.102 0.000 1.230 24 F HN -0.687 7.543 8.300 0.023 0.084 0.554 25 V N 0.026 120.094 119.914 0.256 0.000 2.604 25 V HA 0.299 nan 4.120 nan 0.000 0.305 25 V C -0.549 175.651 176.094 0.177 0.000 1.043 25 V CA -2.216 60.165 62.300 0.135 0.000 0.888 25 V CB 1.241 33.081 31.823 0.027 0.000 0.995 25 V HN 0.243 8.593 8.190 0.266 0.000 0.429 26 H N 2.052 121.267 119.070 0.242 0.000 2.913 26 H HA 0.005 nan 4.556 nan 0.000 0.365 26 H C -0.108 175.409 175.328 0.317 0.000 1.155 26 H CA -0.385 55.806 56.048 0.239 0.000 1.417 26 H CB 0.696 30.597 29.762 0.232 0.000 1.386 26 H HN 0.416 8.739 8.280 0.072 0.000 0.614 27 A N 4.258 127.322 122.820 0.406 0.000 2.540 27 A HA -0.213 nan 4.320 nan 0.000 0.239 27 A C -1.427 176.410 177.584 0.422 0.000 1.061 27 A CA 1.082 53.283 52.037 0.272 0.000 0.758 27 A CB 0.195 19.283 19.000 0.147 0.000 0.991 27 A HN 0.411 8.770 8.150 0.348 0.000 0.502 28 H N -1.088 118.094 119.070 0.185 0.000 2.902 28 H HA 0.177 nan 4.556 nan 0.000 0.297 28 H C -2.495 172.919 175.328 0.144 0.000 1.406 28 H CA -1.724 54.444 56.048 0.201 0.000 1.134 28 H CB 1.103 30.984 29.762 0.199 0.000 1.833 28 H HN -0.346 7.815 8.280 -0.199 0.000 0.527 29 S N -1.716 114.129 115.700 0.242 0.000 2.503 29 S HA 0.349 nan 4.470 nan 0.000 0.301 29 S C 0.472 175.251 174.600 0.298 0.000 1.087 29 S CA -1.447 56.820 58.200 0.112 0.000 1.042 29 S CB 2.957 66.189 63.200 0.054 0.000 1.043 29 S HN -0.013 8.550 8.310 0.421 0.000 0.489 30 Q N 2.233 122.103 119.800 0.117 0.000 2.049 30 Q HA -0.228 nan 4.340 nan 0.000 0.198 30 Q C -0.616 175.520 176.000 0.227 0.000 0.971 30 Q CA 2.624 58.506 55.803 0.132 0.000 0.833 30 Q CB 0.315 28.950 28.738 -0.172 0.000 0.896 30 Q HN 0.394 8.644 8.270 -0.033 0.000 0.434 31 V N -1.222 118.725 119.914 0.056 0.000 2.546 31 V HA 0.146 nan 4.120 nan 0.000 0.284 31 V C -0.953 175.037 176.094 -0.174 0.000 1.050 31 V CA -1.400 60.893 62.300 -0.012 0.000 0.981 31 V CB 0.422 32.220 31.823 -0.042 0.000 0.990 31 V HN -0.601 7.585 8.190 -0.006 0.000 0.474 32 A N 6.353 128.922 122.820 -0.419 0.000 2.540 32 A HA -0.021 nan 4.320 nan 0.000 0.239 32 A C -0.063 177.346 177.584 -0.292 0.000 1.061 32 A CA 0.674 52.299 52.037 -0.687 0.000 0.758 32 A CB 0.418 19.096 19.000 -0.536 0.000 0.991 32 A HN 0.651 8.535 8.150 -0.246 0.118 0.502 33 E N 4.131 124.192 120.200 -0.231 0.000 1.941 33 E HA -0.060 nan 4.350 nan 0.000 0.275 33 E C 0.308 176.856 176.600 -0.086 0.000 1.113 33 E CA -0.452 55.882 56.400 -0.110 0.000 0.878 33 E CB -0.645 29.017 29.700 -0.063 0.000 1.070 33 E HN 0.434 8.624 8.360 -0.284 0.000 0.399 34 G N 4.698 113.455 108.800 -0.072 0.000 2.562 34 G HA2 -0.368 nan 3.960 nan 0.000 0.250 34 G HA3 -0.368 nan 3.960 nan 0.000 0.250 34 G C -0.601 174.270 174.900 -0.048 0.000 1.269 34 G CA -0.383 44.687 45.100 -0.050 0.000 0.919 34 G HN -0.494 7.750 8.290 -0.076 0.000 0.574 35 G N -0.947 107.837 108.800 -0.028 0.000 2.537 35 G HA2 0.342 nan 3.960 nan 0.000 0.297 35 G HA3 0.342 nan 3.960 nan 0.000 0.297 35 G C -2.181 172.720 174.900 0.001 0.000 1.310 35 G CA -1.791 43.301 45.100 -0.013 0.000 1.027 35 G HN 0.070 8.345 8.290 -0.024 0.000 0.505 36 P HA -0.122 nan 4.420 nan 0.000 0.264 36 P C -1.718 175.624 177.300 0.070 0.000 1.183 36 P CA 0.456 63.593 63.100 0.062 0.000 0.763 36 P CB 0.506 32.267 31.700 0.101 0.000 0.807 37 K N 1.025 121.473 120.400 0.081 0.000 2.444 37 K HA 0.613 nan 4.320 nan 0.000 0.252 37 K C -1.331 175.320 176.600 0.085 0.000 0.993 37 K CA -1.367 54.951 56.287 0.053 0.000 0.847 37 K CB 4.380 36.891 32.500 0.018 0.000 1.340 37 K HN -0.145 8.421 8.250 0.083 -0.267 0.446 38 V N 1.675 121.599 119.914 0.017 0.000 2.304 38 V HA 0.481 nan 4.120 nan 0.000 0.269 38 V C -0.823 175.236 176.094 -0.058 0.000 1.036 38 V CA -0.519 61.779 62.300 -0.002 0.000 0.840 38 V CB -0.335 31.445 31.823 -0.072 0.000 1.036 38 V HN 0.367 8.545 8.190 -0.019 0.000 0.466 39 V N 9.239 129.116 119.914 -0.062 0.000 2.432 39 V HA 0.191 nan 4.120 nan 0.000 0.271 39 V C -0.805 175.137 176.094 -0.254 0.000 1.046 39 V CA -0.898 61.298 62.300 -0.173 0.000 0.945 39 V CB -0.440 31.333 31.823 -0.082 0.000 0.992 39 V HN 1.010 9.188 8.190 -0.020 0.000 0.471 40 E N 7.036 127.003 120.200 -0.388 0.000 2.191 40 E HA 0.776 nan 4.350 nan 0.000 0.278 40 E C -1.450 174.830 176.600 -0.533 0.000 0.972 40 E CA -1.588 54.633 56.400 -0.298 0.000 0.804 40 E CB 2.207 31.798 29.700 -0.182 0.000 1.110 40 E HN 0.520 8.640 8.360 -0.400 0.000 0.394 41 F N 2.169 122.086 119.950 -0.054 0.000 2.599 41 F HA 0.471 nan 4.527 nan 0.000 0.311 41 F C -1.397 174.396 175.800 -0.010 0.000 1.076 41 F CA -0.954 57.023 58.000 -0.040 0.000 0.937 41 F CB 4.436 43.418 39.000 -0.031 0.000 1.282 41 F HN 0.637 9.014 8.300 0.127 0.000 0.460 42 T N 3.217 117.891 114.554 0.200 0.000 2.916 42 T HA 0.771 nan 4.350 nan 0.000 0.298 42 T C -1.659 173.124 174.700 0.138 0.000 1.031 42 T CA -0.464 61.715 62.100 0.132 0.000 0.993 42 T CB 2.049 70.966 68.868 0.081 0.000 1.045 42 T HN 0.363 8.738 8.240 0.225 0.000 0.454 43 M N 3.879 123.556 119.600 0.128 0.000 2.378 43 M HA 0.465 nan 4.480 nan 0.000 0.289 43 M C -2.202 174.180 176.300 0.138 0.000 1.136 43 M CA -0.451 54.934 55.300 0.142 0.000 0.917 43 M CB 5.145 37.841 32.600 0.161 0.000 1.669 43 M HN 0.681 9.044 8.290 0.122 0.000 0.461 44 V N 2.277 122.260 119.914 0.116 0.000 2.435 44 V HA 0.668 nan 4.120 nan 0.000 0.290 44 V C -0.604 175.525 176.094 0.057 0.000 1.030 44 V CA -1.131 61.217 62.300 0.080 0.000 0.881 44 V CB 1.004 32.862 31.823 0.058 0.000 0.983 44 V HN 0.616 8.875 8.190 0.116 0.000 0.445 45 I N 8.039 128.608 120.570 -0.000 0.000 2.441 45 I HA 0.054 nan 4.170 nan 0.000 0.287 45 I C -0.737 175.305 176.117 -0.125 0.000 1.049 45 I CA 0.351 61.566 61.300 -0.142 0.000 1.381 45 I CB 0.470 38.294 38.000 -0.293 0.000 1.409 45 I HN 0.661 8.882 8.210 0.017 0.000 0.523 46 E N 7.411 127.525 120.200 -0.145 0.000 2.216 46 E HA 0.301 nan 4.350 nan 0.000 0.260 46 E C -1.596 174.933 176.600 -0.117 0.000 0.880 46 E CA -2.167 54.178 56.400 -0.090 0.000 0.765 46 E CB 2.298 31.976 29.700 -0.037 0.000 1.174 46 E HN 0.469 8.722 8.360 -0.177 0.000 0.417 47 E N 6.362 126.512 120.200 -0.082 0.000 2.105 47 E HA 0.167 nan 4.350 nan 0.000 0.285 47 E C -1.210 175.382 176.600 -0.015 0.000 1.055 47 E CA 0.163 56.527 56.400 -0.061 0.000 0.843 47 E CB 0.358 30.052 29.700 -0.011 0.000 1.067 47 E HN -0.106 8.483 8.360 -0.051 -0.260 0.398 48 K N 3.467 123.854 120.400 -0.022 0.000 2.527 48 K HA 0.370 nan 4.320 nan 0.000 0.260 48 K C -1.457 175.107 176.600 -0.060 0.000 0.937 48 K CA -1.704 54.573 56.287 -0.017 0.000 0.826 48 K CB 3.121 35.602 32.500 -0.031 0.000 1.359 48 K HN 0.525 8.747 8.250 -0.046 0.000 0.434 49 K N 2.010 122.349 120.400 -0.102 0.000 2.322 49 K HA 0.360 nan 4.320 nan 0.000 0.283 49 K C -0.118 176.377 176.600 -0.175 0.000 1.042 49 K CA 0.599 56.741 56.287 -0.241 0.000 0.958 49 K CB 0.300 32.640 32.500 -0.268 0.000 0.984 49 K HN 0.225 8.440 8.250 -0.058 0.000 0.473 50 I N -1.802 118.643 120.570 -0.208 0.000 2.828 50 I HA 0.485 nan 4.170 nan 0.000 0.302 50 I C -1.742 174.244 176.117 -0.218 0.000 1.101 50 I CA -1.608 59.589 61.300 -0.171 0.000 1.031 50 I CB 3.554 41.468 38.000 -0.142 0.000 1.231 50 I HN 0.584 8.634 8.210 -0.267 0.000 0.427 51 V N 4.602 124.412 119.914 -0.174 0.000 2.394 51 V HA 0.454 nan 4.120 nan 0.000 0.282 51 V C -0.126 175.845 176.094 -0.205 0.000 1.031 51 V CA -0.030 62.161 62.300 -0.182 0.000 0.881 51 V CB 1.001 32.755 31.823 -0.115 0.000 0.982 51 V HN 0.055 8.166 8.190 -0.132 0.000 0.451 52 I N -0.152 120.243 120.570 -0.292 0.000 4.018 52 I HA 0.491 nan 4.170 nan 0.000 0.337 52 I C -1.218 174.801 176.117 -0.163 0.000 1.327 52 I CA -0.653 60.468 61.300 -0.298 0.000 1.100 52 I CB 0.765 38.396 38.000 -0.615 0.000 1.025 52 I HN 0.988 9.000 8.210 -0.330 0.000 0.396 53 D N -0.894 119.441 120.400 -0.109 0.000 2.692 53 D HA 0.054 nan 4.640 nan 0.000 0.290 53 D C -0.774 175.517 176.300 -0.015 0.000 1.281 53 D CA -0.709 53.279 54.000 -0.020 0.000 0.804 53 D CB 1.267 42.109 40.800 0.070 0.000 1.331 53 D HN -0.712 7.580 8.370 -0.129 0.000 0.432 54 D N -0.208 120.195 120.400 0.006 0.000 2.264 54 D HA -0.178 nan 4.640 nan 0.000 0.208 54 D C 0.525 176.833 176.300 0.012 0.000 0.966 54 D CA 2.704 56.708 54.000 0.006 0.000 0.864 54 D CB -0.463 40.344 40.800 0.011 0.000 0.933 54 D HN 0.445 8.824 8.370 0.015 0.000 0.499 55 A N -3.072 119.766 122.820 0.030 0.000 2.167 55 A HA 0.024 nan 4.320 nan 0.000 0.214 55 A C 0.639 178.237 177.584 0.023 0.000 1.151 55 A CA 0.215 52.276 52.037 0.041 0.000 0.735 55 A CB -0.002 19.050 19.000 0.086 0.000 0.802 55 A HN -0.490 7.758 8.150 0.044 -0.071 0.467 56 G N -2.918 105.880 108.800 -0.003 0.000 2.141 56 G HA2 -0.219 nan 3.960 nan 0.000 0.231 56 G HA3 -0.219 nan 3.960 nan 0.000 0.231 56 G C 0.309 175.178 174.900 -0.052 0.000 0.984 56 G CA -0.338 44.745 45.100 -0.029 0.000 0.660 56 G HN -0.553 7.637 8.290 -0.008 0.096 0.525 57 T N 2.752 117.272 114.554 -0.056 0.000 2.866 57 T HA -0.190 nan 4.350 nan 0.000 0.293 57 T C -1.238 173.325 174.700 -0.228 0.000 1.005 57 T CA 1.991 64.017 62.100 -0.123 0.000 1.162 57 T CB -0.179 68.549 68.868 -0.234 0.000 0.968 57 T HN -0.333 8.157 8.240 -0.021 -0.262 0.530 58 E N 3.954 124.035 120.200 -0.198 0.000 2.221 58 E HA 0.832 nan 4.350 nan 0.000 0.268 58 E C -1.358 175.071 176.600 -0.286 0.000 0.933 58 E CA -1.461 54.789 56.400 -0.250 0.000 0.809 58 E CB 2.738 32.314 29.700 -0.206 0.000 1.190 58 E HN 0.007 8.291 8.360 -0.126 0.000 0.406 59 V N 0.916 120.612 119.914 -0.363 0.000 2.709 59 V HA 0.303 nan 4.120 nan 0.000 0.308 59 V C -1.207 174.718 176.094 -0.282 0.000 1.062 59 V CA -1.071 61.032 62.300 -0.328 0.000 0.901 59 V CB 3.967 35.433 31.823 -0.596 0.000 1.003 59 V HN 0.835 8.805 8.190 -0.367 0.000 0.425 60 H N 5.633 124.653 119.070 -0.084 0.000 3.008 60 H HA 0.232 nan 4.556 nan 0.000 0.268 60 H C -0.762 174.490 175.328 -0.127 0.000 1.323 60 H CA -0.473 55.530 56.048 -0.075 0.000 1.401 60 H CB -1.231 28.515 29.762 -0.028 0.000 1.556 60 H HN 0.389 8.723 8.280 0.089 0.000 0.502 61 A N 4.611 127.392 122.820 -0.064 0.000 2.366 61 A HA 0.225 nan 4.320 nan 0.000 0.249 61 A C -1.847 175.660 177.584 -0.128 0.000 1.084 61 A CA -0.026 51.969 52.037 -0.070 0.000 0.794 61 A CB 1.400 20.375 19.000 -0.042 0.000 1.034 61 A HN 0.806 8.882 8.150 -0.101 0.013 0.491 62 M N 0.867 120.355 119.600 -0.185 0.000 2.006 62 M HA 0.247 nan 4.480 nan 0.000 0.314 62 M C -1.746 174.381 176.300 -0.287 0.000 0.926 62 M CA -0.621 54.501 55.300 -0.296 0.000 0.906 62 M CB 1.129 33.495 32.600 -0.389 0.000 1.422 62 M HN 0.106 8.310 8.290 -0.143 0.000 0.397 63 A N 3.175 125.850 122.820 -0.242 0.000 2.303 63 A HA 0.574 nan 4.320 nan 0.000 0.320 63 A C -1.647 175.857 177.584 -0.133 0.000 1.192 63 A CA -1.584 50.366 52.037 -0.145 0.000 0.821 63 A CB 2.609 21.588 19.000 -0.033 0.000 1.188 63 A HN 0.702 8.720 8.150 -0.221 0.000 0.492 64 F N 2.996 122.950 119.950 0.007 0.000 2.543 64 F HA -0.156 nan 4.527 nan 0.000 0.375 64 F C 0.632 176.470 175.800 0.063 0.000 1.075 64 F CA 0.965 58.992 58.000 0.045 0.000 1.225 64 F CB 0.101 39.193 39.000 0.153 0.000 1.099 64 F HN 0.477 8.830 8.300 0.089 0.000 0.561 65 N N 4.439 123.284 118.700 0.241 0.000 2.753 65 N HA -0.395 nan 4.740 nan 0.000 0.251 65 N C -0.027 175.555 175.510 0.120 0.000 1.097 65 N CA 1.026 54.178 53.050 0.170 0.000 0.786 65 N CB -0.637 37.967 38.487 0.195 0.000 1.137 65 N HN 0.525 9.040 8.380 0.225 0.000 0.566 66 G N -6.615 102.235 108.800 0.083 0.000 2.162 66 G HA2 -0.393 nan 3.960 nan 0.000 0.260 66 G HA3 -0.393 nan 3.960 nan 0.000 0.260 66 G C -1.162 173.773 174.900 0.057 0.000 0.976 66 G CA 0.698 45.827 45.100 0.048 0.000 0.655 66 G HN -0.170 8.023 8.290 0.071 0.140 0.533 67 T N -4.578 110.031 114.554 0.092 0.000 2.924 67 T HA 0.472 nan 4.350 nan 0.000 0.291 67 T C -2.112 172.641 174.700 0.089 0.000 1.045 67 T CA -2.262 59.890 62.100 0.087 0.000 1.015 67 T CB 3.079 72.011 68.868 0.107 0.000 1.103 67 T HN -0.374 7.899 8.240 0.127 0.044 0.496 68 V N 1.312 121.263 119.914 0.063 0.000 2.409 68 V HA 0.462 nan 4.120 nan 0.000 0.290 68 V C -1.660 174.437 176.094 0.005 0.000 1.017 68 V CA -4.014 58.317 62.300 0.051 0.000 0.841 68 V CB 0.911 32.784 31.823 0.084 0.000 1.003 68 V HN 0.351 8.573 8.190 0.053 0.000 0.426 69 P HA 0.283 nan 4.420 nan 0.000 0.277 69 P C -1.219 176.154 177.300 0.122 0.000 1.271 69 P CA -1.151 61.959 63.100 0.016 0.000 0.795 69 P CB 1.465 33.141 31.700 -0.041 0.000 1.101 70 G N -1.361 107.540 108.800 0.169 0.000 2.636 70 G HA2 0.056 nan 3.960 nan 0.000 0.246 70 G HA3 0.056 nan 3.960 nan 0.000 0.246 70 G C -1.587 173.486 174.900 0.289 0.000 1.216 70 G CA -1.578 43.693 45.100 0.284 0.000 0.854 70 G HN 0.155 8.393 8.290 0.106 0.115 0.572 71 P HA -0.024 nan 4.420 nan 0.000 0.272 71 P C -1.618 175.799 177.300 0.194 0.000 1.230 71 P CA -0.582 62.681 63.100 0.272 0.000 0.788 71 P CB 0.834 32.678 31.700 0.241 0.000 0.949 72 L N 0.497 121.776 121.223 0.094 0.000 2.281 72 L HA 0.155 nan 4.340 nan 0.000 0.285 72 L C -1.361 175.488 176.870 -0.036 0.000 1.074 72 L CA -0.566 54.191 54.840 -0.138 0.000 0.817 72 L CB 0.955 42.833 42.059 -0.303 0.000 1.168 72 L HN 0.225 8.569 8.230 0.189 0.000 0.434 73 M N 6.819 126.359 119.600 -0.099 0.000 2.209 73 M HA 0.227 nan 4.480 nan 0.000 0.355 73 M C -1.676 174.597 176.300 -0.045 0.000 1.171 73 M CA -0.170 55.012 55.300 -0.196 0.000 1.069 73 M CB 1.380 33.471 32.600 -0.850 0.000 1.622 73 M HN -0.352 7.891 8.290 -0.078 0.000 0.459 74 V N 2.603 122.663 119.914 0.243 0.000 2.487 74 V HA 0.811 nan 4.120 nan 0.000 0.298 74 V C -0.961 175.279 176.094 0.243 0.000 1.028 74 V CA -1.285 61.039 62.300 0.040 0.000 0.860 74 V CB 0.811 32.418 31.823 -0.360 0.000 0.991 74 V HN 0.165 8.892 8.190 0.895 0.000 0.427 75 V N 2.125 122.079 119.914 0.066 0.000 3.165 75 V HA 0.824 nan 4.120 nan 0.000 0.309 75 V C -1.888 174.139 176.094 -0.112 0.000 1.267 75 V CA -2.896 59.456 62.300 0.087 0.000 1.067 75 V CB 3.594 35.471 31.823 0.089 0.000 1.082 75 V HN 0.844 9.019 8.190 -0.023 0.000 0.451 76 H N -0.990 118.117 119.070 0.063 0.000 2.651 76 H HA 0.626 nan 4.556 nan 0.000 0.353 76 H C -1.033 174.307 175.328 0.021 0.000 1.178 76 H CA -1.735 54.346 56.048 0.056 0.000 1.224 76 H CB 2.940 32.732 29.762 0.049 0.000 1.702 76 H HN 0.032 8.742 8.280 0.220 -0.298 0.550 77 Q N 0.530 120.418 119.800 0.147 0.000 2.286 77 Q HA -0.507 nan 4.340 nan 0.000 0.290 77 Q C 0.117 176.129 176.000 0.020 0.000 1.049 77 Q CA 2.463 58.309 55.803 0.071 0.000 0.923 77 Q CB 0.279 29.072 28.738 0.091 0.000 1.183 77 Q HN 0.340 8.724 8.270 0.190 0.000 0.383 78 D N 3.937 124.295 120.400 -0.071 0.000 2.981 78 D HA -0.438 nan 4.640 nan 0.000 0.203 78 D C -0.913 175.256 176.300 -0.219 0.000 1.049 78 D CA 2.030 55.938 54.000 -0.153 0.000 1.003 78 D CB -0.873 39.886 40.800 -0.068 0.000 1.085 78 D HN 0.816 9.020 8.370 -0.087 0.114 0.432 79 D N -2.552 117.752 120.400 -0.160 0.000 2.387 79 D HA 0.364 nan 4.640 nan 0.000 0.251 79 D C -0.742 175.364 176.300 -0.323 0.000 1.141 79 D CA -0.199 53.742 54.000 -0.099 0.000 0.987 79 D CB 1.462 42.262 40.800 -0.001 0.000 1.116 79 D HN -0.604 7.634 8.370 -0.105 0.070 0.491 80 Y N -2.356 117.843 120.300 -0.168 0.000 2.341 80 Y HA 0.497 nan 4.550 nan 0.000 0.337 80 Y C -0.963 174.725 175.900 -0.353 0.000 1.014 80 Y CA -1.076 56.855 58.100 -0.281 0.000 1.111 80 Y CB 2.268 40.613 38.460 -0.191 0.000 1.194 80 Y HN 0.637 9.029 8.280 0.186 0.000 0.462 81 L N 3.239 124.122 121.223 -0.567 0.000 2.265 81 L HA 0.452 nan 4.340 nan 0.000 0.289 81 L C -2.086 174.581 176.870 -0.338 0.000 1.033 81 L CA -1.041 53.508 54.840 -0.485 0.000 0.814 81 L CB 1.861 43.375 42.059 -0.909 0.000 1.203 81 L HN 0.682 8.330 8.230 -0.969 0.000 0.423 82 E N 7.749 127.901 120.200 -0.080 0.000 2.102 82 E HA 0.552 nan 4.350 nan 0.000 0.263 82 E C -2.455 174.188 176.600 0.071 0.000 0.894 82 E CA -1.579 54.807 56.400 -0.023 0.000 0.746 82 E CB 2.707 32.388 29.700 -0.031 0.000 1.129 82 E HN 0.834 9.081 8.360 -0.013 0.106 0.416 83 L N 7.362 128.643 121.223 0.095 0.000 2.307 83 L HA 0.652 nan 4.340 nan 0.000 0.284 83 L C -2.078 174.866 176.870 0.123 0.000 1.023 83 L CA -1.231 53.704 54.840 0.157 0.000 0.810 83 L CB 2.850 45.037 42.059 0.213 0.000 1.231 83 L HN 0.721 8.992 8.230 0.068 0.000 0.423 84 T N 8.142 122.763 114.554 0.113 0.000 2.753 84 T HA 0.448 nan 4.350 nan 0.000 0.297 84 T C -2.044 172.720 174.700 0.106 0.000 0.981 84 T CA 0.309 62.464 62.100 0.091 0.000 0.956 84 T CB 0.080 68.987 68.868 0.067 0.000 0.936 84 T HN 0.723 8.933 8.240 0.127 0.106 0.463 85 L N 8.406 129.696 121.223 0.112 0.000 2.307 85 L HA 0.908 nan 4.340 nan 0.000 0.284 85 L C -2.426 174.510 176.870 0.110 0.000 1.023 85 L CA -1.401 53.517 54.840 0.130 0.000 0.810 85 L CB 3.111 45.264 42.059 0.158 0.000 1.231 85 L HN 0.697 8.990 8.230 0.105 0.000 0.423 86 I N 5.795 126.427 120.570 0.105 0.000 2.436 86 I HA 0.360 nan 4.170 nan 0.000 0.289 86 I C -2.476 173.686 176.117 0.076 0.000 1.010 86 I CA -1.113 60.236 61.300 0.082 0.000 1.098 86 I CB 2.846 40.886 38.000 0.067 0.000 1.266 86 I HN 0.690 8.970 8.210 0.116 0.000 0.434 87 N N 7.978 126.727 118.700 0.080 0.000 2.558 87 N HA 0.508 nan 4.740 nan 0.000 0.242 87 N C -2.749 172.804 175.510 0.072 0.000 0.979 87 N CA -3.321 49.784 53.050 0.092 0.000 0.931 87 N CB 1.989 40.564 38.487 0.146 0.000 1.122 87 N HN 0.551 8.978 8.380 0.079 0.000 0.508 88 P HA 0.002 nan 4.420 nan 0.000 0.268 88 P C 0.553 177.880 177.300 0.045 0.000 1.208 88 P CA 0.112 63.237 63.100 0.043 0.000 0.777 88 P CB 0.707 32.426 31.700 0.032 0.000 0.875 89 E N 1.720 121.941 120.200 0.036 0.000 2.153 89 E HA -0.231 nan 4.350 nan 0.000 0.194 89 E C 0.393 177.012 176.600 0.032 0.000 0.988 89 E CA 2.903 59.322 56.400 0.032 0.000 0.811 89 E CB -0.797 28.919 29.700 0.026 0.000 0.746 89 E HN 0.570 8.950 8.360 0.033 0.000 0.466 90 T N -7.100 107.473 114.554 0.031 0.000 3.007 90 T HA -0.154 nan 4.350 nan 0.000 0.270 90 T C 0.754 175.475 174.700 0.036 0.000 1.107 90 T CA 0.635 62.753 62.100 0.030 0.000 1.118 90 T CB -0.527 68.357 68.868 0.026 0.000 0.889 90 T HN -0.236 7.997 8.240 0.030 0.025 0.506 91 N N 1.506 120.234 118.700 0.046 0.000 2.467 91 N HA 0.006 nan 4.740 nan 0.000 0.262 91 N C 0.635 176.179 175.510 0.056 0.000 1.234 91 N CA 0.018 53.108 53.050 0.066 0.000 0.952 91 N CB 0.991 39.546 38.487 0.114 0.000 1.158 91 N HN -0.494 7.744 8.380 0.048 0.170 0.463 92 T N -3.921 110.665 114.554 0.054 0.000 3.003 92 T HA 0.190 nan 4.350 nan 0.000 0.261 92 T C -0.221 174.482 174.700 0.006 0.000 1.003 92 T CA -0.168 61.948 62.100 0.028 0.000 0.917 92 T CB 0.973 69.855 68.868 0.022 0.000 1.084 92 T HN 0.208 8.983 8.240 0.069 -0.493 0.522 93 L N 0.144 121.358 121.223 -0.015 0.000 2.323 93 L HA 0.336 nan 4.340 nan 0.000 0.265 93 L C -1.255 175.426 176.870 -0.314 0.000 1.012 93 L CA -1.566 53.188 54.840 -0.142 0.000 0.820 93 L CB 3.084 45.032 42.059 -0.184 0.000 1.334 93 L HN -0.490 7.970 8.230 0.049 -0.200 0.427 94 M N 0.355 119.784 119.600 -0.285 0.000 2.235 94 M HA 0.068 nan 4.480 nan 0.000 0.351 94 M C -1.510 174.524 176.300 -0.443 0.000 1.178 94 M CA 0.166 55.327 55.300 -0.232 0.000 1.143 94 M CB 0.634 33.166 32.600 -0.113 0.000 1.530 94 M HN -0.193 7.983 8.290 -0.189 0.000 0.461 95 H N 3.278 122.369 119.070 0.034 0.000 2.946 95 H HA 0.622 nan 4.556 nan 0.000 0.365 95 H C -1.941 173.405 175.328 0.029 0.000 1.197 95 H CA -0.919 55.142 56.048 0.022 0.000 1.131 95 H CB 4.550 34.318 29.762 0.011 0.000 1.849 95 H HN 0.495 8.803 8.280 0.046 0.000 0.555 96 N N -0.749 118.061 118.700 0.183 0.000 3.344 96 N HA 0.634 nan 4.740 nan 0.000 0.296 96 N C -1.919 173.714 175.510 0.204 0.000 1.571 96 N CA -1.232 51.908 53.050 0.149 0.000 0.844 96 N CB 2.969 41.500 38.487 0.073 0.000 1.718 96 N HN -0.107 8.391 8.380 0.198 0.000 0.589 97 I N -0.829 119.810 120.570 0.114 0.000 2.692 97 I HA 0.075 nan 4.170 nan 0.000 0.293 97 I C -2.171 173.877 176.117 -0.115 0.000 1.200 97 I CA -0.951 60.353 61.300 0.007 0.000 1.036 97 I CB 3.398 41.306 38.000 -0.153 0.000 1.258 97 I HN 0.062 8.321 8.210 0.082 0.000 0.421 98 D N 7.681 127.920 120.400 -0.269 0.000 2.440 98 D HA 0.279 nan 4.640 nan 0.000 0.239 98 D C -1.670 174.449 176.300 -0.301 0.000 1.084 98 D CA -2.066 51.783 54.000 -0.250 0.000 0.843 98 D CB 1.438 42.032 40.800 -0.343 0.000 1.097 98 D HN 0.610 8.670 8.370 -0.339 0.106 0.531 99 F N 5.233 125.041 119.950 -0.238 0.000 2.390 99 F HA 0.261 nan 4.527 nan 0.000 0.361 99 F C 1.071 176.760 175.800 -0.184 0.000 1.124 99 F CA -0.405 57.428 58.000 -0.278 0.000 1.149 99 F CB 0.769 39.399 39.000 -0.617 0.000 1.160 99 F HN 0.833 9.060 8.300 0.045 0.100 0.501 100 H N 7.854 126.927 119.070 0.005 0.000 2.518 100 H HA -0.305 nan 4.556 nan 0.000 0.289 100 H C 0.575 175.808 175.328 -0.158 0.000 1.051 100 H CA 2.358 58.426 56.048 0.033 0.000 1.280 100 H CB -0.048 29.845 29.762 0.219 0.000 1.380 100 H HN 0.699 9.056 8.280 0.129 0.000 0.566 101 A N -2.131 120.476 122.820 -0.356 0.000 2.119 101 A HA -0.074 nan 4.320 nan 0.000 0.216 101 A C -0.827 176.338 177.584 -0.698 0.000 1.152 101 A CA 0.669 52.044 52.037 -1.102 0.000 0.708 101 A CB 0.019 18.443 19.000 -0.960 0.000 0.805 101 A HN 0.267 8.303 8.150 -0.115 0.045 0.460 102 A N -1.765 120.625 122.820 -0.716 0.000 2.279 102 A HA 0.232 nan 4.320 nan 0.000 0.303 102 A C -0.617 176.785 177.584 -0.303 0.000 1.108 102 A CA -0.556 51.049 52.037 -0.719 0.000 0.830 102 A CB 1.103 19.411 19.000 -1.154 0.000 1.106 102 A HN -0.544 7.086 8.150 -0.568 0.178 0.493 103 T N 3.028 117.476 114.554 -0.177 0.000 2.809 103 T HA 0.240 nan 4.350 nan 0.000 0.296 103 T C -0.034 174.637 174.700 -0.048 0.000 1.015 103 T CA 0.043 62.092 62.100 -0.085 0.000 0.954 103 T CB -0.123 68.718 68.868 -0.044 0.000 0.950 103 T HN 0.410 8.557 8.240 -0.153 0.000 0.450 104 G N 4.167 112.942 108.800 -0.043 0.000 2.459 104 G HA2 -0.158 nan 3.960 nan 0.000 0.685 104 G HA3 -0.158 nan 3.960 nan 0.000 0.685 104 G C -1.582 173.308 174.900 -0.017 0.000 1.303 104 G CA -0.647 44.442 45.100 -0.019 0.000 0.907 104 G HN -0.236 8.023 8.290 -0.052 0.000 0.632 105 A N -0.562 122.256 122.820 -0.002 0.000 2.462 105 A HA -0.295 nan 4.320 nan 0.000 0.294 105 A C 0.311 177.895 177.584 0.001 0.000 1.461 105 A CA 0.966 53.006 52.037 0.004 0.000 0.765 105 A CB -1.619 17.390 19.000 0.014 0.000 1.071 105 A HN 0.331 8.481 8.150 0.001 0.000 0.401 106 L N -7.414 113.807 121.223 -0.004 0.000 3.678 106 L HA -0.563 nan 4.340 nan 0.000 0.425 106 L C 0.379 177.242 176.870 -0.011 0.000 1.240 106 L CA 0.578 55.418 54.840 -0.001 0.000 0.876 106 L CB -2.704 39.362 42.059 0.013 0.000 1.766 106 L HN 0.253 8.468 8.230 -0.005 0.012 0.917 107 G N -4.499 104.281 108.800 -0.034 0.000 2.148 107 G HA2 -0.423 nan 3.960 nan 0.000 0.254 107 G HA3 -0.423 nan 3.960 nan 0.000 0.254 107 G C -0.031 174.840 174.900 -0.048 0.000 0.981 107 G CA 0.380 45.444 45.100 -0.061 0.000 0.670 107 G HN 0.473 8.635 8.290 -0.039 0.105 0.528 108 G N -2.740 106.052 108.800 -0.014 0.000 2.238 108 G HA2 -0.357 nan 3.960 nan 0.000 0.217 108 G HA3 -0.357 nan 3.960 nan 0.000 0.217 108 G C 1.074 175.998 174.900 0.041 0.000 0.996 108 G CA 0.026 45.147 45.100 0.035 0.000 0.632 108 G HN -0.042 8.052 8.290 -0.014 0.187 0.503 109 G N 3.029 111.838 108.800 0.015 0.000 2.450 109 G HA2 -0.319 nan 3.960 nan 0.000 0.220 109 G HA3 -0.319 nan 3.960 nan 0.000 0.220 109 G C 0.879 175.795 174.900 0.026 0.000 1.130 109 G CA 1.522 46.632 45.100 0.017 0.000 0.760 109 G HN -0.424 7.785 8.290 -0.003 0.079 0.557 110 G N -0.818 107.995 108.800 0.023 0.000 2.744 110 G HA2 -0.109 nan 3.960 nan 0.000 0.211 110 G HA3 -0.109 nan 3.960 nan 0.000 0.211 110 G C -0.088 174.829 174.900 0.028 0.000 1.143 110 G CA 0.444 45.558 45.100 0.022 0.000 0.788 110 G HN -0.360 7.917 8.290 0.019 0.025 0.534 111 L N -2.362 118.883 121.223 0.037 0.000 2.766 111 L HA 0.358 nan 4.340 nan 0.000 0.242 111 L C -0.285 176.617 176.870 0.054 0.000 1.136 111 L CA -0.393 54.473 54.840 0.043 0.000 0.933 111 L CB 1.157 43.245 42.059 0.048 0.000 1.241 111 L HN -0.666 7.419 8.230 0.040 0.170 0.522 112 T N -6.439 108.151 114.554 0.060 0.000 3.252 112 T HA 0.171 nan 4.350 nan 0.000 0.286 112 T C 0.034 174.777 174.700 0.072 0.000 1.013 112 T CA -1.462 60.684 62.100 0.076 0.000 0.914 112 T CB 0.563 69.491 68.868 0.099 0.000 1.131 112 T HN -0.943 7.278 8.240 0.053 0.051 0.529 113 E N 2.028 122.259 120.200 0.050 0.000 2.081 113 E HA 0.048 nan 4.350 nan 0.000 0.270 113 E C -0.428 176.198 176.600 0.042 0.000 1.180 113 E CA 0.349 56.772 56.400 0.039 0.000 0.926 113 E CB -0.656 29.055 29.700 0.018 0.000 1.035 113 E HN -0.186 8.200 8.360 0.042 0.000 0.418 114 I N 1.385 121.990 120.570 0.059 0.000 2.433 114 I HA 0.358 nan 4.170 nan 0.000 0.292 114 I C -1.552 174.596 176.117 0.051 0.000 1.001 114 I CA -2.140 59.196 61.300 0.060 0.000 1.119 114 I CB 1.843 39.892 38.000 0.082 0.000 1.289 114 I HN 0.395 8.652 8.210 0.077 0.000 0.438 115 N N 7.087 125.807 118.700 0.034 0.000 2.434 115 N HA 0.363 nan 4.740 nan 0.000 0.266 115 N C -2.552 172.984 175.510 0.043 0.000 1.223 115 N CA -1.539 51.524 53.050 0.021 0.000 0.972 115 N CB 0.243 38.736 38.487 0.010 0.000 1.207 115 N HN 0.259 9.033 8.380 0.032 -0.375 0.525 116 P HA -0.381 nan 4.420 nan 0.000 0.262 116 P C -0.304 177.021 177.300 0.042 0.000 1.182 116 P CA 1.740 64.872 63.100 0.053 0.000 0.761 116 P CB -0.171 31.553 31.700 0.041 0.000 0.795 117 G N 4.183 113.010 108.800 0.045 0.000 2.175 117 G HA2 -0.387 nan 3.960 nan 0.000 0.244 117 G HA3 -0.387 nan 3.960 nan 0.000 0.244 117 G C -0.796 174.127 174.900 0.038 0.000 0.982 117 G CA -0.104 45.018 45.100 0.037 0.000 0.641 117 G HN 0.699 8.824 8.290 0.054 0.198 0.527 118 E N -0.963 119.265 120.200 0.046 0.000 2.299 118 E HA 0.374 nan 4.350 nan 0.000 0.260 118 E C -1.755 174.878 176.600 0.055 0.000 0.944 118 E CA -1.459 54.969 56.400 0.046 0.000 0.815 118 E CB 3.369 33.095 29.700 0.044 0.000 1.252 118 E HN -0.330 8.009 8.360 0.054 0.053 0.418 119 K N -2.559 117.873 120.400 0.053 0.000 2.495 119 K HA 0.754 nan 4.320 nan 0.000 0.268 119 K C -1.354 175.281 176.600 0.059 0.000 1.008 119 K CA -1.877 54.447 56.287 0.060 0.000 0.882 119 K CB 3.186 35.718 32.500 0.054 0.000 1.443 119 K HN 0.008 8.286 8.250 0.046 0.000 0.447 120 T N -0.032 114.562 114.554 0.067 0.000 2.830 120 T HA 0.379 nan 4.350 nan 0.000 0.322 120 T C -2.459 172.284 174.700 0.071 0.000 1.501 120 T CA -0.331 61.808 62.100 0.065 0.000 1.036 120 T CB 3.125 72.036 68.868 0.072 0.000 1.379 120 T HN 0.345 8.630 8.240 0.075 0.000 0.493 121 I N 3.449 124.057 120.570 0.063 0.000 2.439 121 I HA 0.707 nan 4.170 nan 0.000 0.285 121 I C -1.328 174.830 176.117 0.069 0.000 1.021 121 I CA -0.729 60.609 61.300 0.064 0.000 1.091 121 I CB 2.180 40.205 38.000 0.041 0.000 1.242 121 I HN 0.254 8.497 8.210 0.055 0.000 0.439 122 L N 8.244 129.523 121.223 0.094 0.000 2.334 122 L HA 0.476 nan 4.340 nan 0.000 0.276 122 L C -2.512 174.413 176.870 0.092 0.000 1.014 122 L CA -1.528 53.377 54.840 0.108 0.000 0.815 122 L CB 4.027 46.182 42.059 0.161 0.000 1.268 122 L HN 0.601 8.896 8.230 0.108 0.000 0.428 123 R N 4.768 125.319 120.500 0.086 0.000 2.628 123 R HA 0.697 nan 4.340 nan 0.000 0.288 123 R C -1.537 174.841 176.300 0.130 0.000 0.980 123 R CA -0.982 55.144 56.100 0.044 0.000 0.891 123 R CB 2.923 33.235 30.300 0.020 0.000 1.188 123 R HN 0.172 8.498 8.270 0.094 0.000 0.450 124 F N 1.288 121.205 119.950 -0.055 0.000 2.613 124 F HA 0.344 nan 4.527 nan 0.000 0.310 124 F C -2.523 173.204 175.800 -0.121 0.000 1.085 124 F CA -2.317 55.634 58.000 -0.082 0.000 0.945 124 F CB 3.585 42.475 39.000 -0.184 0.000 1.298 124 F HN 0.413 8.474 8.300 -0.397 0.000 0.455 125 K N 1.452 121.817 120.400 -0.058 0.000 2.276 125 K HA 0.175 nan 4.320 nan 0.000 0.285 125 K C 0.002 176.490 176.600 -0.186 0.000 1.062 125 K CA -0.674 55.352 56.287 -0.434 0.000 0.918 125 K CB 0.803 33.048 32.500 -0.424 0.000 1.055 125 K HN 0.292 8.621 8.250 0.131 0.000 0.477 126 A N 8.429 131.049 122.820 -0.333 0.000 3.037 126 A HA 0.315 nan 4.320 nan 0.000 0.272 126 A C 0.287 177.813 177.584 -0.097 0.000 1.723 126 A CA -0.579 51.386 52.037 -0.120 0.000 1.413 126 A CB -1.177 17.722 19.000 -0.168 0.000 1.112 126 A HN 0.635 8.475 8.150 -0.516 0.000 0.606 127 T N -2.403 112.108 114.554 -0.072 0.000 2.962 127 T HA -0.195 nan 4.350 nan 0.000 0.270 127 T C 0.231 174.936 174.700 0.009 0.000 1.088 127 T CA 1.651 63.723 62.100 -0.046 0.000 1.127 127 T CB 0.010 68.856 68.868 -0.037 0.000 0.883 127 T HN 0.038 8.206 8.240 -0.047 0.044 0.493 128 K N 0.262 120.681 120.400 0.032 0.000 2.323 128 K HA 0.495 nan 4.320 nan 0.000 0.259 128 K C -2.761 173.984 176.600 0.243 0.000 0.947 128 K CA -3.248 53.123 56.287 0.140 0.000 0.819 128 K CB 1.917 34.543 32.500 0.210 0.000 1.109 128 K HN -0.371 7.824 8.250 -0.025 0.040 0.429 129 P HA 0.034 nan 4.420 nan 0.000 0.279 129 P C -1.245 176.071 177.300 0.026 0.000 1.239 129 P CA -0.832 62.411 63.100 0.238 0.000 0.789 129 P CB 0.776 32.637 31.700 0.270 0.000 0.933 130 G N -0.273 108.383 108.800 -0.241 0.000 2.368 130 G HA2 -0.104 nan 3.960 nan 0.000 0.302 130 G HA3 -0.104 nan 3.960 nan 0.000 0.302 130 G C -2.435 172.025 174.900 -0.734 0.000 1.329 130 G CA 0.034 44.401 45.100 -1.221 0.000 0.935 130 G HN 0.129 8.364 8.290 0.090 0.110 0.590 131 V N -4.740 114.667 119.914 -0.844 0.000 2.481 131 V HA 1.032 nan 4.120 nan 0.000 0.286 131 V C -1.521 174.288 176.094 -0.474 0.000 1.042 131 V CA -2.946 59.136 62.300 -0.365 0.000 0.928 131 V CB 0.362 32.050 31.823 -0.225 0.000 0.986 131 V HN 0.322 7.878 8.190 -1.057 0.000 0.462 132 F N 3.775 123.679 119.950 -0.077 0.000 2.599 132 F HA 0.548 nan 4.527 nan 0.000 0.311 132 F C -0.947 174.827 175.800 -0.044 0.000 1.076 132 F CA -1.531 56.463 58.000 -0.009 0.000 0.937 132 F CB 4.248 43.283 39.000 0.059 0.000 1.282 132 F HN 0.716 9.139 8.300 0.206 0.000 0.460 133 V N 0.716 120.691 119.914 0.101 0.000 2.732 133 V HA 0.362 nan 4.120 nan 0.000 0.297 133 V C -1.230 174.723 176.094 -0.234 0.000 1.060 133 V CA -0.033 62.180 62.300 -0.145 0.000 1.038 133 V CB 0.250 31.945 31.823 -0.214 0.000 1.003 133 V HN 0.888 9.190 8.190 0.185 0.000 0.481 134 Y N 1.962 122.083 120.300 -0.298 0.000 2.477 134 Y HA 1.010 nan 4.550 nan 0.000 0.347 134 Y C -2.637 173.066 175.900 -0.329 0.000 0.981 134 Y CA -2.989 54.805 58.100 -0.509 0.000 1.033 134 Y CB 2.318 40.250 38.460 -0.879 0.000 1.245 134 Y HN 0.305 8.148 8.280 -0.554 0.105 0.455 135 H N -3.031 115.993 119.070 -0.078 0.000 3.003 135 H HA 0.504 nan 4.556 nan 0.000 0.327 135 H C -2.143 173.336 175.328 0.251 0.000 1.353 135 H CA -1.550 54.570 56.048 0.120 0.000 1.142 135 H CB 2.355 32.126 29.762 0.015 0.000 1.864 135 H HN 0.543 8.509 8.280 -0.524 0.000 0.529 136 C N 1.054 120.653 119.300 0.499 0.000 2.605 136 C HA 0.278 nan 4.460 nan 0.000 0.404 136 C C -1.268 173.900 174.990 0.297 0.000 1.284 136 C CA -0.880 58.346 59.018 0.346 0.000 2.199 136 C CB 0.142 28.050 27.740 0.280 0.000 2.647 136 C HN 0.104 8.684 8.230 0.583 0.000 0.604 137 A N 6.822 129.724 122.820 0.136 0.000 3.307 137 A HA 0.476 nan 4.320 nan 0.000 0.289 137 A C -3.108 174.473 177.584 -0.005 0.000 1.138 137 A CA -1.637 50.468 52.037 0.114 0.000 0.860 137 A CB 0.595 19.692 19.000 0.163 0.000 1.318 137 A HN 0.726 9.326 8.150 0.092 -0.395 0.551 138 P HA 0.381 nan 4.420 nan 0.000 0.282 138 P C -2.518 174.741 177.300 -0.067 0.000 1.274 138 P CA -1.736 61.270 63.100 -0.157 0.000 0.770 138 P CB -0.292 31.187 31.700 -0.368 0.000 0.867 139 P HA -0.292 nan 4.420 nan 0.000 0.260 139 P C 0.216 177.521 177.300 0.008 0.000 1.172 139 P CA 1.438 64.540 63.100 0.003 0.000 0.760 139 P CB -0.291 31.411 31.700 0.002 0.000 0.773 140 G N 3.303 112.123 108.800 0.033 0.000 2.225 140 G HA2 -0.319 nan 3.960 nan 0.000 0.254 140 G HA3 -0.319 nan 3.960 nan 0.000 0.254 140 G C -0.292 174.663 174.900 0.092 0.000 0.988 140 G CA 0.350 45.479 45.100 0.048 0.000 0.625 140 G HN 0.256 8.571 8.290 0.041 0.000 0.527 141 M N -1.455 118.208 119.600 0.105 0.000 2.687 141 M HA 0.253 nan 4.480 nan 0.000 0.413 141 M C 0.598 177.046 176.300 0.247 0.000 1.216 141 M CA -1.024 54.419 55.300 0.239 0.000 0.871 141 M CB 0.116 32.860 32.600 0.241 0.000 1.481 141 M HN 0.040 8.272 8.290 0.052 0.089 0.521 142 V N 3.670 123.676 119.914 0.154 0.000 2.220 142 V HA -0.242 nan 4.120 nan 0.000 0.246 142 V C -0.301 175.916 176.094 0.205 0.000 1.049 142 V CA 6.336 68.729 62.300 0.154 0.000 1.003 142 V CB -3.041 28.860 31.823 0.130 0.000 0.634 142 V HN 0.221 8.483 8.190 0.121 0.000 0.444 143 P HA -0.162 nan 4.420 nan 0.000 0.216 143 P C 0.958 178.410 177.300 0.252 0.000 1.150 143 P CA 2.990 66.179 63.100 0.148 0.000 0.837 143 P CB -0.343 31.400 31.700 0.071 0.000 0.786 144 W N -0.722 120.672 121.300 0.155 0.000 2.363 144 W HA -0.324 nan 4.660 nan 0.000 0.296 144 W C 1.084 177.729 176.519 0.208 0.000 1.212 144 W CA 3.219 60.680 57.345 0.192 0.000 1.260 144 W CB -0.544 29.111 29.460 0.325 0.000 1.131 144 W HN -0.234 8.228 8.180 0.496 0.015 0.530 145 H N -2.246 116.865 119.070 0.068 0.000 2.363 145 H HA -0.355 nan 4.556 nan 0.000 0.301 145 H C 2.606 177.911 175.328 -0.039 0.000 1.074 145 H CA 4.328 60.325 56.048 -0.086 0.000 1.354 145 H CB 0.606 30.389 29.762 0.035 0.000 1.397 145 H HN -0.626 7.996 8.280 0.570 0.000 0.516 146 V N -0.436 119.575 119.914 0.162 0.000 2.295 146 V HA -0.275 nan 4.120 nan 0.000 0.246 146 V C 2.474 178.579 176.094 0.018 0.000 1.049 146 V CA 4.624 66.969 62.300 0.075 0.000 1.024 146 V CB -0.263 31.559 31.823 -0.001 0.000 0.648 146 V HN -0.219 8.103 8.190 0.220 0.000 0.447 147 V N -7.258 112.690 119.914 0.056 0.000 3.630 147 V HA 0.059 nan 4.120 nan 0.000 0.273 147 V C 0.262 176.424 176.094 0.114 0.000 1.248 147 V CA 1.265 63.615 62.300 0.084 0.000 1.170 147 V CB -1.910 30.063 31.823 0.251 0.000 0.899 147 V HN 0.199 8.445 8.190 0.094 0.000 0.457 148 S N -0.031 115.679 115.700 0.017 0.000 2.557 148 S HA 0.255 nan 4.470 nan 0.000 0.223 148 S C -0.117 174.514 174.600 0.051 0.000 0.969 148 S CA 0.003 58.205 58.200 0.003 0.000 0.927 148 S CB 0.791 63.780 63.200 -0.351 0.000 0.806 148 S HN -0.597 7.490 8.310 -0.034 0.203 0.489 149 G N -0.252 108.552 108.800 0.007 0.000 2.175 149 G HA2 -0.420 nan 3.960 nan 0.000 0.244 149 G HA3 -0.420 nan 3.960 nan 0.000 0.244 149 G C -0.598 174.298 174.900 -0.006 0.000 0.982 149 G CA 0.398 45.492 45.100 -0.009 0.000 0.641 149 G HN -0.370 7.719 8.290 -0.038 0.179 0.527 150 M N 3.699 123.289 119.600 -0.018 0.000 3.436 150 M HA -0.070 nan 4.480 nan 0.000 0.240 150 M C -2.579 173.890 176.300 0.281 0.000 1.469 150 M CA -0.223 55.085 55.300 0.012 0.000 1.622 150 M CB -1.375 31.145 32.600 -0.134 0.000 1.098 150 M HN -0.389 7.838 8.290 -0.035 0.042 0.568 151 N N -1.720 117.136 118.700 0.260 0.000 2.745 151 N HA 0.665 nan 4.740 nan 0.000 0.256 151 N C -1.858 173.531 175.510 -0.202 0.000 1.268 151 N CA -0.491 52.604 53.050 0.075 0.000 0.887 151 N CB 3.232 41.724 38.487 0.008 0.000 1.575 151 N HN -0.222 8.223 8.380 0.195 0.053 0.496 152 G N -2.424 105.881 108.800 -0.825 0.000 2.793 152 G HA2 0.622 nan 3.960 nan 0.000 0.248 152 G HA3 0.622 nan 3.960 nan 0.000 0.248 152 G C -3.092 171.256 174.900 -0.919 0.000 1.198 152 G CA -0.699 43.887 45.100 -0.856 0.000 0.865 152 G HN 0.728 8.385 8.290 -1.055 0.000 0.534 153 A N -2.167 120.193 122.820 -0.767 0.000 2.610 153 A HA 1.030 nan 4.320 nan 0.000 0.291 153 A C -2.493 175.016 177.584 -0.125 0.000 1.086 153 A CA -0.645 51.158 52.037 -0.391 0.000 0.677 153 A CB 3.202 21.939 19.000 -0.439 0.000 1.278 153 A HN -0.178 7.601 8.150 -0.618 0.000 0.414 154 I N -6.013 114.580 120.570 0.038 0.000 3.042 154 I HA 1.018 nan 4.170 nan 0.000 0.310 154 I C -2.527 173.616 176.117 0.043 0.000 1.117 154 I CA -2.318 59.017 61.300 0.058 0.000 1.003 154 I CB 4.497 42.615 38.000 0.197 0.000 1.228 154 I HN 0.809 8.965 8.210 0.085 0.104 0.443 155 M N 2.386 121.986 119.600 -0.000 0.000 2.197 155 M HA 0.558 nan 4.480 nan 0.000 0.301 155 M C -2.362 173.969 176.300 0.051 0.000 0.987 155 M CA -1.261 54.053 55.300 0.023 0.000 0.921 155 M CB 3.611 36.180 32.600 -0.052 0.000 1.569 155 M HN 0.552 8.819 8.290 -0.039 0.000 0.431 156 V N 7.253 127.256 119.914 0.148 0.000 2.277 156 V HA 0.512 nan 4.120 nan 0.000 0.269 156 V C -0.801 175.397 176.094 0.174 0.000 1.036 156 V CA -1.183 61.189 62.300 0.119 0.000 0.821 156 V CB -0.708 31.222 31.823 0.178 0.000 1.052 156 V HN 1.035 9.239 8.190 0.200 0.106 0.462 157 L N 7.995 129.212 121.223 -0.011 0.000 2.397 157 L HA 0.262 nan 4.340 nan 0.000 0.271 157 L C -1.895 175.037 176.870 0.104 0.000 1.148 157 L CA -2.026 52.807 54.840 -0.012 0.000 0.825 157 L CB 0.345 42.242 42.059 -0.270 0.000 1.117 157 L HN 0.615 8.726 8.230 -0.198 0.000 0.456 158 P HA 0.017 nan 4.420 nan 0.000 0.269 158 P C 0.313 177.748 177.300 0.225 0.000 1.215 158 P CA -0.035 63.156 63.100 0.151 0.000 0.780 158 P CB 0.295 32.054 31.700 0.098 0.000 0.898 159 R N 0.973 121.581 120.500 0.179 0.000 2.241 159 R HA -0.324 nan 4.340 nan 0.000 0.224 159 R C 0.879 177.225 176.300 0.078 0.000 1.101 159 R CA 3.784 59.962 56.100 0.130 0.000 0.995 159 R CB -0.254 30.076 30.300 0.049 0.000 0.870 159 R HN 0.669 9.019 8.270 0.134 0.000 0.463 160 E N -3.718 116.547 120.200 0.108 0.000 2.465 160 E HA 0.062 nan 4.350 nan 0.000 0.195 160 E C 0.164 176.863 176.600 0.165 0.000 1.028 160 E CA -1.028 55.449 56.400 0.128 0.000 0.899 160 E CB -0.836 28.944 29.700 0.134 0.000 1.032 160 E HN -0.133 8.239 8.360 0.119 0.060 0.468 161 G N -0.143 108.720 108.800 0.105 0.000 2.741 161 G HA2 -0.364 nan 3.960 nan 0.000 0.222 161 G HA3 -0.364 nan 3.960 nan 0.000 0.222 161 G C -1.258 173.577 174.900 -0.109 0.000 1.364 161 G CA -0.385 44.701 45.100 -0.022 0.000 0.866 161 G HN -0.207 7.996 8.290 0.152 0.178 0.555 162 L N 0.446 121.494 121.223 -0.292 0.000 2.418 162 L HA 0.132 nan 4.340 nan 0.000 0.265 162 L C -0.316 176.301 176.870 -0.421 0.000 1.143 162 L CA -0.035 54.588 54.840 -0.362 0.000 0.809 162 L CB 0.693 42.505 42.059 -0.412 0.000 1.124 162 L HN 0.348 8.411 8.230 -0.278 0.000 0.456 163 H N -0.678 118.326 119.070 -0.110 0.000 3.016 163 H HA 0.491 nan 4.556 nan 0.000 0.362 163 H C -1.657 173.645 175.328 -0.044 0.000 1.233 163 H CA -1.560 54.431 56.048 -0.094 0.000 1.124 163 H CB 4.383 34.111 29.762 -0.056 0.000 1.850 163 H HN -0.185 8.134 8.280 0.066 0.000 0.549 164 D N -0.112 120.245 120.400 -0.072 0.000 2.398 164 D HA 0.044 nan 4.640 nan 0.000 0.264 164 D C 2.029 178.339 176.300 0.016 0.000 1.263 164 D CA -1.319 52.584 54.000 -0.163 0.000 1.037 164 D CB 0.855 41.459 40.800 -0.327 0.000 1.101 164 D HN 0.469 8.671 8.370 -0.101 0.107 0.551 165 G N -3.335 105.470 108.800 0.009 0.000 2.470 165 G HA2 -0.254 nan 3.960 nan 0.000 0.220 165 G HA3 -0.254 nan 3.960 nan 0.000 0.220 165 G C 0.334 175.254 174.900 0.033 0.000 1.121 165 G CA 2.033 47.156 45.100 0.038 0.000 0.766 165 G HN 0.487 8.771 8.290 -0.011 0.000 0.553 166 K N -0.460 119.954 120.400 0.023 0.000 2.397 166 K HA 0.198 nan 4.320 nan 0.000 0.202 166 K C -0.134 176.474 176.600 0.014 0.000 1.022 166 K CA -1.618 54.678 56.287 0.016 0.000 1.141 166 K CB -0.188 32.321 32.500 0.014 0.000 0.857 166 K HN -0.604 7.819 8.250 0.018 -0.162 0.514 167 G N -0.783 108.032 108.800 0.026 0.000 2.225 167 G HA2 -0.485 nan 3.960 nan 0.000 0.254 167 G HA3 -0.485 nan 3.960 nan 0.000 0.254 167 G C -0.314 174.655 174.900 0.114 0.000 0.988 167 G CA 0.501 45.615 45.100 0.022 0.000 0.625 167 G HN -0.285 7.974 8.290 0.039 0.055 0.527 168 K N 1.883 122.319 120.400 0.061 0.000 2.412 168 K HA -0.036 nan 4.320 nan 0.000 0.281 168 K C -0.667 175.927 176.600 -0.009 0.000 1.027 168 K CA -0.326 55.978 56.287 0.029 0.000 0.989 168 K CB 0.396 32.876 32.500 -0.033 0.000 0.935 168 K HN -0.353 8.009 8.250 0.025 -0.098 0.475 169 A N 3.303 126.086 122.820 -0.062 0.000 2.498 169 A HA 0.140 nan 4.320 nan 0.000 0.239 169 A C -0.443 176.922 177.584 -0.364 0.000 1.068 169 A CA 0.492 52.299 52.037 -0.382 0.000 0.766 169 A CB 0.464 19.275 19.000 -0.315 0.000 1.003 169 A HN 0.200 8.346 8.150 -0.005 0.000 0.497 170 L N 3.894 124.838 121.223 -0.465 0.000 2.345 170 L HA 0.145 nan 4.340 nan 0.000 0.274 170 L C -1.140 175.592 176.870 -0.230 0.000 0.999 170 L CA -0.631 53.913 54.840 -0.492 0.000 0.849 170 L CB 1.236 42.826 42.059 -0.783 0.000 1.220 170 L HN -0.140 7.637 8.230 -0.579 0.105 0.422 171 T N 5.877 120.413 114.554 -0.030 0.000 2.772 171 T HA 0.370 nan 4.350 nan 0.000 0.288 171 T C -0.790 174.037 174.700 0.211 0.000 0.994 171 T CA -0.928 61.161 62.100 -0.018 0.000 0.951 171 T CB 0.487 69.295 68.868 -0.100 0.000 0.933 171 T HN 0.165 8.403 8.240 -0.003 0.000 0.447 172 Y N 3.258 123.723 120.300 0.275 0.000 2.307 172 Y HA 0.078 nan 4.550 nan 0.000 0.324 172 Y C -0.924 174.976 175.900 -0.000 0.000 1.238 172 Y CA -1.806 56.327 58.100 0.055 0.000 1.280 172 Y CB 0.868 39.305 38.460 -0.039 0.000 1.248 172 Y HN -0.085 8.165 8.280 -0.396 -0.207 0.508 173 D N 1.836 122.314 120.400 0.129 0.000 2.240 173 D HA 0.006 nan 4.640 nan 0.000 0.206 173 D C -0.352 176.019 176.300 0.119 0.000 0.963 173 D CA 2.513 56.558 54.000 0.074 0.000 0.863 173 D CB 1.130 41.956 40.800 0.043 0.000 0.973 173 D HN 0.623 8.922 8.370 0.082 0.119 0.501 174 K N -1.968 118.526 120.400 0.157 0.000 2.509 174 K HA 0.398 nan 4.320 nan 0.000 0.266 174 K C -2.457 174.127 176.600 -0.027 0.000 0.987 174 K CA -1.112 55.208 56.287 0.055 0.000 0.868 174 K CB 4.448 36.919 32.500 -0.049 0.000 1.421 174 K HN -0.480 7.859 8.250 0.148 0.000 0.444 175 I N 0.501 120.949 120.570 -0.202 0.000 2.656 175 I HA 0.600 nan 4.170 nan 0.000 0.292 175 I C -2.594 173.318 176.117 -0.342 0.000 1.144 175 I CA -0.976 60.147 61.300 -0.295 0.000 1.038 175 I CB 2.829 40.623 38.000 -0.342 0.000 1.244 175 I HN -0.036 8.023 8.210 -0.250 0.000 0.420 176 Y N 4.245 124.505 120.300 -0.067 0.000 2.512 176 Y HA 0.423 nan 4.550 nan 0.000 0.348 176 Y C -2.319 173.554 175.900 -0.046 0.000 0.990 176 Y CA -2.092 55.944 58.100 -0.107 0.000 1.033 176 Y CB 4.259 42.614 38.460 -0.176 0.000 1.259 176 Y HN 0.362 8.667 8.280 0.041 0.000 0.461 177 Y N 2.957 123.246 120.300 -0.017 0.000 2.345 177 Y HA 0.494 nan 4.550 nan 0.000 0.331 177 Y C -1.714 174.084 175.900 -0.169 0.000 0.959 177 Y CA -2.300 55.749 58.100 -0.084 0.000 1.204 177 Y CB 0.969 39.388 38.460 -0.068 0.000 1.135 177 Y HN 0.390 8.637 8.280 0.148 0.123 0.477 178 V N 10.058 129.666 119.914 -0.509 0.000 2.333 178 V HA 0.222 nan 4.120 nan 0.000 0.274 178 V C -1.368 174.165 176.094 -0.936 0.000 1.028 178 V CA -1.326 60.503 62.300 -0.785 0.000 0.851 178 V CB 0.285 31.613 31.823 -0.825 0.000 1.000 178 V HN 0.844 8.935 8.190 -0.165 0.000 0.456 179 G N 6.754 114.992 108.800 -0.938 0.000 2.319 179 G HA2 0.371 nan 3.960 nan 0.000 0.308 179 G HA3 0.371 nan 3.960 nan 0.000 0.308 179 G C -2.582 172.167 174.900 -0.251 0.000 1.117 179 G CA -1.346 43.408 45.100 -0.576 0.000 0.903 179 G HN 0.234 7.989 8.290 -0.892 0.000 0.436 180 E N 5.374 125.516 120.200 -0.097 0.000 2.197 180 E HA 0.424 nan 4.350 nan 0.000 0.281 180 E C -2.521 174.049 176.600 -0.050 0.000 0.995 180 E CA -1.323 55.140 56.400 0.105 0.000 0.808 180 E CB 2.459 32.362 29.700 0.338 0.000 1.093 180 E HN -0.052 8.258 8.360 -0.083 0.000 0.394 181 Q N 5.838 125.544 119.800 -0.156 0.000 2.321 181 Q HA 0.287 nan 4.340 nan 0.000 0.270 181 Q C -2.180 173.547 176.000 -0.454 0.000 1.032 181 Q CA -2.083 53.495 55.803 -0.375 0.000 0.784 181 Q CB 3.635 31.994 28.738 -0.633 0.000 1.264 181 Q HN 0.781 8.979 8.270 -0.120 0.000 0.448 182 D N 4.639 124.812 120.400 -0.378 0.000 2.274 182 D HA 0.309 nan 4.640 nan 0.000 0.239 182 D C -1.064 174.980 176.300 -0.426 0.000 1.104 182 D CA -1.105 52.698 54.000 -0.328 0.000 0.840 182 D CB 0.111 40.826 40.800 -0.142 0.000 1.100 182 D HN 0.119 8.312 8.370 -0.294 0.000 0.477 183 F N 2.150 121.922 119.950 -0.297 0.000 2.480 183 F HA 0.292 nan 4.527 nan 0.000 0.329 183 F C -1.333 174.199 175.800 -0.448 0.000 1.091 183 F CA -1.088 56.779 58.000 -0.221 0.000 0.972 183 F CB 3.994 42.872 39.000 -0.203 0.000 1.150 183 F HN 0.484 8.658 8.300 -0.210 0.000 0.467 184 Y N 2.080 122.541 120.300 0.268 0.000 2.805 184 Y HA 0.203 nan 4.550 nan 0.000 0.339 184 Y C -0.834 175.170 175.900 0.174 0.000 1.012 184 Y CA -1.012 57.202 58.100 0.190 0.000 1.262 184 Y CB -0.590 37.957 38.460 0.145 0.000 1.100 184 Y HN 0.405 9.000 8.280 0.524 0.000 0.559 185 V N 5.836 125.883 119.914 0.223 0.000 2.364 185 V HA 0.186 nan 4.120 nan 0.000 0.272 185 V C -1.337 174.968 176.094 0.351 0.000 1.036 185 V CA -3.361 59.058 62.300 0.199 0.000 0.880 185 V CB -0.330 31.442 31.823 -0.085 0.000 0.991 185 V HN -0.027 8.281 8.190 0.197 0.000 0.460 186 P HA 0.062 nan 4.420 nan 0.000 0.269 186 P C -1.918 175.568 177.300 0.310 0.000 1.215 186 P CA -0.024 63.256 63.100 0.299 0.000 0.780 186 P CB 0.715 32.611 31.700 0.326 0.000 0.898 187 R N -0.154 120.455 120.500 0.182 0.000 2.807 187 R HA 0.760 nan 4.340 nan 0.000 0.276 187 R C -0.900 175.418 176.300 0.029 0.000 0.979 187 R CA -1.421 54.717 56.100 0.063 0.000 0.928 187 R CB 3.806 34.072 30.300 -0.058 0.000 1.191 187 R HN 0.023 8.385 8.270 0.154 0.000 0.471 188 D N 1.440 121.831 120.400 -0.015 0.000 2.447 188 D HA 0.018 nan 4.640 nan 0.000 0.265 188 D C 1.454 177.738 176.300 -0.026 0.000 1.250 188 D CA -1.324 52.666 54.000 -0.017 0.000 1.046 188 D CB 0.564 41.344 40.800 -0.033 0.000 1.095 188 D HN 0.639 8.880 8.370 -0.041 0.105 0.555 189 E N -2.370 117.818 120.200 -0.021 0.000 2.401 189 E HA -0.249 nan 4.350 nan 0.000 0.199 189 E C 0.210 176.791 176.600 -0.032 0.000 1.023 189 E CA 2.284 58.671 56.400 -0.021 0.000 0.859 189 E CB -0.480 29.212 29.700 -0.015 0.000 0.780 189 E HN 0.406 8.756 8.360 -0.017 0.000 0.523 190 N N -3.176 115.498 118.700 -0.043 0.000 2.280 190 N HA 0.018 nan 4.740 nan 0.000 0.192 190 N C 0.387 175.851 175.510 -0.077 0.000 1.109 190 N CA 0.084 53.103 53.050 -0.051 0.000 0.855 190 N CB 0.883 39.342 38.487 -0.047 0.000 0.974 190 N HN -0.601 7.883 8.380 -0.043 -0.129 0.482 191 G N -0.201 108.542 108.800 -0.095 0.000 2.159 191 G HA2 -0.482 nan 3.960 nan 0.000 0.256 191 G HA3 -0.482 nan 3.960 nan 0.000 0.256 191 G C -1.367 173.378 174.900 -0.258 0.000 0.977 191 G CA 0.384 45.393 45.100 -0.152 0.000 0.652 191 G HN 0.077 8.171 8.290 -0.076 0.151 0.531 192 K N 0.658 120.940 120.400 -0.197 0.000 2.174 192 K HA 0.195 nan 4.320 nan 0.000 0.275 192 K C -0.434 176.048 176.600 -0.197 0.000 1.015 192 K CA -2.100 54.060 56.287 -0.212 0.000 0.933 192 K CB 1.673 34.117 32.500 -0.093 0.000 1.025 192 K HN -0.501 7.877 8.250 -0.130 -0.206 0.463 193 Y N 2.274 122.587 120.300 0.021 0.000 2.511 193 Y HA -0.089 nan 4.550 nan 0.000 0.332 193 Y C 0.330 176.229 175.900 -0.002 0.000 1.177 193 Y CA 1.142 59.264 58.100 0.036 0.000 1.422 193 Y CB 0.584 39.078 38.460 0.056 0.000 1.271 193 Y HN 0.167 8.321 8.280 -0.210 0.000 0.550 194 K N 4.790 125.295 120.400 0.175 0.000 2.118 194 K HA 0.118 nan 4.320 nan 0.000 0.264 194 K C -0.666 175.888 176.600 -0.077 0.000 1.000 194 K CA -0.482 55.785 56.287 -0.034 0.000 0.929 194 K CB 0.994 33.418 32.500 -0.128 0.000 1.021 194 K HN 0.298 8.716 8.250 0.280 0.000 0.463 195 K N 0.537 120.788 120.400 -0.249 0.000 2.259 195 K HA 0.417 nan 4.320 nan 0.000 0.252 195 K C -0.524 175.889 176.600 -0.311 0.000 0.936 195 K CA -0.937 55.277 56.287 -0.122 0.000 0.810 195 K CB 2.163 34.634 32.500 -0.049 0.000 1.143 195 K HN 0.105 8.176 8.250 -0.298 0.000 0.427 196 Y N 0.723 121.132 120.300 0.181 0.000 2.499 196 Y HA 0.216 nan 4.550 nan 0.000 0.347 196 Y C 0.705 176.747 175.900 0.237 0.000 0.987 196 Y CA -1.121 57.085 58.100 0.176 0.000 1.044 196 Y CB 2.764 41.309 38.460 0.142 0.000 1.245 196 Y HN 0.469 9.027 8.280 0.462 0.000 0.461 197 E N 3.134 123.486 120.200 0.253 0.000 2.017 197 E HA -0.302 nan 4.350 nan 0.000 0.193 197 E C -0.272 176.392 176.600 0.107 0.000 0.997 197 E CA 2.623 59.126 56.400 0.171 0.000 0.804 197 E CB 0.583 30.342 29.700 0.100 0.000 0.757 197 E HN 0.630 9.119 8.360 0.216 0.000 0.448 198 A N -3.898 118.902 122.820 -0.032 0.000 2.356 198 A HA 0.529 nan 4.320 nan 0.000 0.323 198 A C -1.760 175.542 177.584 -0.470 0.000 1.119 198 A CA -3.116 48.790 52.037 -0.218 0.000 0.790 198 A CB 0.803 19.763 19.000 -0.066 0.000 1.273 198 A HN -0.766 7.643 8.150 0.041 -0.234 0.452 199 P HA -0.204 nan 4.420 nan 0.000 0.217 199 P C 1.304 178.638 177.300 0.057 0.000 1.148 199 P CA 2.167 65.069 63.100 -0.331 0.000 0.828 199 P CB 0.179 31.808 31.700 -0.118 0.000 0.783 200 G N -1.454 107.373 108.800 0.046 0.000 2.440 200 G HA2 -0.322 nan 3.960 nan 0.000 0.218 200 G HA3 -0.322 nan 3.960 nan 0.000 0.218 200 G C 1.060 175.947 174.900 -0.022 0.000 1.154 200 G CA 1.832 46.963 45.100 0.051 0.000 0.767 200 G HN 0.486 8.739 8.290 -0.021 0.025 0.552 201 D N 1.548 121.931 120.400 -0.028 0.000 2.351 201 D HA -0.162 nan 4.640 nan 0.000 0.216 201 D C 0.483 176.649 176.300 -0.223 0.000 0.968 201 D CA 2.003 56.013 54.000 0.016 0.000 0.899 201 D CB -0.758 40.161 40.800 0.200 0.000 0.907 201 D HN -0.448 7.905 8.370 -0.028 0.000 0.514 202 A N -2.716 119.818 122.820 -0.476 0.000 2.147 202 A HA 0.062 nan 4.320 nan 0.000 0.211 202 A C 1.079 178.454 177.584 -0.349 0.000 1.160 202 A CA 0.974 52.469 52.037 -0.902 0.000 0.781 202 A CB 0.250 18.804 19.000 -0.744 0.000 0.842 202 A HN -0.351 7.471 8.150 -0.238 0.185 0.475 203 Y N 1.034 121.101 120.300 -0.388 0.000 2.014 203 Y HA -0.604 nan 4.550 nan 0.000 0.272 203 Y C 1.218 176.838 175.900 -0.467 0.000 1.164 203 Y CA 4.548 62.236 58.100 -0.687 0.000 1.114 203 Y CB 0.081 37.961 38.460 -0.967 0.000 0.961 203 Y HN -0.443 7.664 8.280 -0.093 0.117 0.489 204 E N -3.620 116.383 120.200 -0.327 0.000 2.085 204 E HA -0.403 nan 4.350 nan 0.000 0.194 204 E C 2.514 178.961 176.600 -0.255 0.000 0.994 204 E CA 3.004 59.212 56.400 -0.320 0.000 0.801 204 E CB -1.103 28.535 29.700 -0.103 0.000 0.743 204 E HN 0.291 8.594 8.360 -0.095 0.000 0.453 205 D N -1.054 119.253 120.400 -0.155 0.000 2.117 205 D HA -0.184 nan 4.640 nan 0.000 0.197 205 D C 2.495 178.758 176.300 -0.061 0.000 0.987 205 D CA 2.992 56.963 54.000 -0.047 0.000 0.829 205 D CB -0.343 40.508 40.800 0.085 0.000 0.961 205 D HN 0.252 8.532 8.370 -0.151 0.000 0.460 206 T N 3.488 117.968 114.554 -0.124 0.000 2.821 206 T HA -0.185 nan 4.350 nan 0.000 0.267 206 T C 2.158 176.782 174.700 -0.126 0.000 1.046 206 T CA 4.516 66.593 62.100 -0.038 0.000 1.139 206 T CB -0.176 68.728 68.868 0.060 0.000 0.871 206 T HN -0.064 8.053 8.240 -0.205 0.000 0.454 207 V N 2.581 122.283 119.914 -0.354 0.000 2.332 207 V HA -0.476 nan 4.120 nan 0.000 0.248 207 V C 1.311 177.283 176.094 -0.204 0.000 1.055 207 V CA 4.756 66.834 62.300 -0.370 0.000 1.038 207 V CB -1.056 30.407 31.823 -0.600 0.000 0.651 207 V HN 0.183 8.064 8.190 -0.515 0.000 0.450 208 K N -0.674 119.633 120.400 -0.154 0.000 2.032 208 K HA -0.371 nan 4.320 nan 0.000 0.209 208 K C 2.005 178.593 176.600 -0.020 0.000 1.048 208 K CA 3.597 59.840 56.287 -0.074 0.000 0.927 208 K CB -0.049 32.424 32.500 -0.044 0.000 0.712 208 K HN -0.612 7.525 8.250 -0.185 0.002 0.441 209 V N -1.204 118.726 119.914 0.026 0.000 2.358 209 V HA -0.345 nan 4.120 nan 0.000 0.246 209 V C 2.795 178.951 176.094 0.104 0.000 1.047 209 V CA 3.668 66.041 62.300 0.122 0.000 1.035 209 V CB -0.425 31.534 31.823 0.226 0.000 0.658 209 V HN -0.647 7.477 8.190 0.016 0.075 0.452 210 M N -0.653 118.900 119.600 -0.079 0.000 2.149 210 M HA -0.467 nan 4.480 nan 0.000 0.261 210 M C 2.490 178.656 176.300 -0.223 0.000 1.064 210 M CA 4.348 59.395 55.300 -0.421 0.000 1.102 210 M CB -0.436 31.901 32.600 -0.440 0.000 1.369 210 M HN 0.212 8.462 8.290 -0.067 0.000 0.408 211 R N -2.694 117.738 120.500 -0.113 0.000 2.237 211 R HA -0.208 nan 4.340 nan 0.000 0.219 211 R C 1.440 177.732 176.300 -0.013 0.000 1.080 211 R CA 2.430 58.491 56.100 -0.064 0.000 0.995 211 R CB -0.398 29.869 30.300 -0.055 0.000 0.875 211 R HN -0.185 8.008 8.270 -0.108 0.012 0.462 212 T N -5.336 109.234 114.554 0.027 0.000 3.085 212 T HA -0.064 nan 4.350 nan 0.000 0.263 212 T C 0.827 175.579 174.700 0.087 0.000 1.127 212 T CA 0.127 62.264 62.100 0.062 0.000 1.103 212 T CB 0.123 69.046 68.868 0.092 0.000 0.921 212 T HN -0.282 7.808 8.240 0.034 0.171 0.510 213 L N -2.410 118.872 121.223 0.099 0.000 4.001 213 L HA -0.427 nan 4.340 nan 0.000 0.413 213 L C -1.427 175.574 176.870 0.217 0.000 1.185 213 L CA 0.398 55.322 54.840 0.140 0.000 0.963 213 L CB -2.165 39.939 42.059 0.076 0.000 1.976 213 L HN -0.327 7.753 8.230 0.052 0.181 0.939 214 T N 0.752 115.473 114.554 0.277 0.000 2.991 214 T HA 0.401 nan 4.350 nan 0.000 0.347 214 T C -2.255 172.525 174.700 0.133 0.000 1.122 214 T CA -1.940 60.264 62.100 0.174 0.000 1.062 214 T CB 1.165 70.097 68.868 0.107 0.000 1.043 214 T HN -0.653 7.739 8.240 0.311 0.034 0.491 215 P HA 0.151 nan 4.420 nan 0.000 0.271 215 P C -0.261 176.924 177.300 -0.193 0.000 1.218 215 P CA -0.360 62.419 63.100 -0.536 0.000 0.780 215 P CB 0.876 32.227 31.700 -0.581 0.000 0.901 216 T N -4.129 110.363 114.554 -0.105 0.000 3.014 216 T HA -0.052 nan 4.350 nan 0.000 0.263 216 T C 0.215 174.818 174.700 -0.160 0.000 1.078 216 T CA 0.999 63.113 62.100 0.024 0.000 1.135 216 T CB 0.508 69.528 68.868 0.253 0.000 0.895 216 T HN 0.367 8.503 8.240 -0.173 0.000 0.480 217 H N -1.290 117.704 119.070 -0.126 0.000 2.851 217 H HA 0.344 nan 4.556 nan 0.000 0.372 217 H C -2.270 172.980 175.328 -0.130 0.000 1.158 217 H CA -0.817 55.175 56.048 -0.093 0.000 1.159 217 H CB 3.722 33.468 29.762 -0.026 0.000 1.757 217 H HN -0.638 7.648 8.280 0.057 0.028 0.546 218 V N 3.112 122.992 119.914 -0.057 0.000 2.462 218 V HA 0.531 nan 4.120 nan 0.000 0.288 218 V C -1.510 174.438 176.094 -0.243 0.000 1.020 218 V CA -0.499 61.701 62.300 -0.166 0.000 0.857 218 V CB 0.794 32.502 31.823 -0.192 0.000 1.013 218 V HN 0.104 8.135 8.190 -0.075 0.114 0.431 219 V N 0.950 120.732 119.914 -0.220 0.000 3.102 219 V HA 0.753 nan 4.120 nan 0.000 0.312 219 V C -1.751 174.209 176.094 -0.225 0.000 1.135 219 V CA -3.148 58.985 62.300 -0.279 0.000 1.022 219 V CB 3.717 35.513 31.823 -0.045 0.000 1.056 219 V HN 0.607 8.683 8.190 -0.189 0.000 0.436 220 F N 0.089 119.969 119.950 -0.117 0.000 2.443 220 F HA 0.541 nan 4.527 nan 0.000 0.335 220 F C 0.671 176.373 175.800 -0.163 0.000 1.104 220 F CA -3.503 54.393 58.000 -0.173 0.000 1.013 220 F CB 1.389 40.283 39.000 -0.177 0.000 1.136 220 F HN -0.059 8.083 8.300 -0.263 0.000 0.470 221 N N 3.915 122.614 118.700 -0.002 0.000 2.727 221 N HA -0.436 nan 4.740 nan 0.000 0.249 221 N C 0.073 175.580 175.510 -0.005 0.000 1.048 221 N CA 0.926 53.940 53.050 -0.059 0.000 0.714 221 N CB -0.483 37.951 38.487 -0.089 0.000 0.959 221 N HN 0.682 9.037 8.380 -0.042 0.000 0.544 222 G N -5.166 103.654 108.800 0.033 0.000 2.205 222 G HA2 -0.354 nan 3.960 nan 0.000 0.261 222 G HA3 -0.354 nan 3.960 nan 0.000 0.261 222 G C -1.641 173.329 174.900 0.117 0.000 0.980 222 G CA 0.543 45.715 45.100 0.120 0.000 0.632 222 G HN 0.540 8.820 8.290 0.011 0.017 0.533 223 A N -2.605 120.243 122.820 0.045 0.000 2.608 223 A HA 0.178 nan 4.320 nan 0.000 0.292 223 A C -1.417 176.150 177.584 -0.029 0.000 1.066 223 A CA -0.747 51.289 52.037 -0.000 0.000 0.676 223 A CB 2.313 21.291 19.000 -0.036 0.000 1.277 223 A HN -0.808 7.300 8.150 0.024 0.056 0.413 224 V N -0.525 119.371 119.914 -0.029 0.000 2.599 224 V HA -0.293 nan 4.120 nan 0.000 0.300 224 V C 1.239 177.296 176.094 -0.063 0.000 1.034 224 V CA 2.070 64.336 62.300 -0.057 0.000 1.115 224 V CB -1.050 30.763 31.823 -0.016 0.000 0.934 224 V HN 0.423 8.503 8.190 -0.012 0.103 0.485 225 G N 6.109 114.850 108.800 -0.097 0.000 2.166 225 G HA2 -0.451 nan 3.960 nan 0.000 0.260 225 G HA3 -0.451 nan 3.960 nan 0.000 0.260 225 G C 0.320 175.170 174.900 -0.082 0.000 0.986 225 G CA 0.550 45.591 45.100 -0.098 0.000 0.683 225 G HN 0.707 8.916 8.290 -0.135 0.000 0.527 226 A N 1.683 124.464 122.820 -0.064 0.000 1.940 226 A HA -0.161 nan 4.320 nan 0.000 0.219 226 A C 0.324 177.866 177.584 -0.070 0.000 1.176 226 A CA 2.446 54.453 52.037 -0.049 0.000 0.631 226 A CB -0.157 18.824 19.000 -0.032 0.000 0.814 226 A HN -0.327 7.737 8.150 -0.065 0.048 0.446 227 L N -2.319 118.848 121.223 -0.094 0.000 3.084 227 L HA 0.222 nan 4.340 nan 0.000 0.238 227 L C -1.036 175.727 176.870 -0.178 0.000 1.327 227 L CA -1.493 53.254 54.840 -0.154 0.000 1.094 227 L CB -1.232 40.706 42.059 -0.202 0.000 1.477 227 L HN -0.187 7.990 8.230 -0.070 0.011 0.514 228 T N -6.508 107.965 114.554 -0.136 0.000 2.831 228 T HA 0.549 nan 4.350 nan 0.000 0.287 228 T C 0.726 175.438 174.700 0.019 0.000 1.070 228 T CA -2.450 59.593 62.100 -0.096 0.000 1.010 228 T CB 3.397 72.137 68.868 -0.215 0.000 1.264 228 T HN -0.563 7.546 8.240 -0.099 0.072 0.532 229 G N 1.610 110.475 108.800 0.110 0.000 2.611 229 G HA2 -0.483 nan 3.960 nan 0.000 0.301 229 G HA3 -0.483 nan 3.960 nan 0.000 0.301 229 G C 0.054 174.990 174.900 0.059 0.000 1.233 229 G CA 1.817 46.967 45.100 0.082 0.000 0.993 229 G HN 0.370 8.794 8.290 0.223 0.000 0.553 230 D N 3.336 123.763 120.400 0.045 0.000 2.371 230 D HA -0.077 nan 4.640 nan 0.000 0.221 230 D C 0.607 176.934 176.300 0.046 0.000 0.986 230 D CA 1.404 55.431 54.000 0.045 0.000 0.899 230 D CB -0.868 39.956 40.800 0.042 0.000 0.902 230 D HN 0.512 8.906 8.370 0.041 0.000 0.530 231 K N -1.276 119.139 120.400 0.025 0.000 2.372 231 K HA 0.108 nan 4.320 nan 0.000 0.200 231 K C -0.201 176.358 176.600 -0.069 0.000 1.022 231 K CA -0.795 55.496 56.287 0.008 0.000 1.125 231 K CB 0.462 32.959 32.500 -0.004 0.000 0.855 231 K HN -0.495 7.607 8.250 0.018 0.159 0.524 232 A N -0.133 122.656 122.820 -0.051 0.000 2.462 232 A HA 0.065 nan 4.320 nan 0.000 0.243 232 A C 0.174 177.614 177.584 -0.239 0.000 1.076 232 A CA 0.253 52.220 52.037 -0.118 0.000 0.773 232 A CB 0.709 19.724 19.000 0.024 0.000 1.010 232 A HN -0.597 7.380 8.150 0.001 0.174 0.493 233 M N 1.893 121.145 119.600 -0.579 0.000 2.198 233 M HA 0.035 nan 4.480 nan 0.000 0.315 233 M C 0.025 176.109 176.300 -0.360 0.000 1.134 233 M CA 1.262 56.049 55.300 -0.854 0.000 1.171 233 M CB 1.113 32.496 32.600 -2.028 0.000 1.413 233 M HN -0.098 7.787 8.290 -0.674 0.000 0.467 234 T N -5.375 109.179 114.554 0.000 0.000 2.906 234 T HA 0.949 nan 4.350 nan 0.000 0.295 234 T C -1.675 173.146 174.700 0.202 0.000 1.075 234 T CA -2.230 59.950 62.100 0.133 0.000 1.005 234 T CB 3.098 72.045 68.868 0.131 0.000 1.136 234 T HN 0.294 8.657 8.240 0.205 0.000 0.498 235 A N 1.208 124.033 122.820 0.008 0.000 2.536 235 A HA 0.803 nan 4.320 nan 0.000 0.293 235 A C -2.989 174.502 177.584 -0.156 0.000 1.119 235 A CA -0.240 51.722 52.037 -0.126 0.000 0.654 235 A CB 3.069 21.768 19.000 -0.500 0.000 1.291 235 A HN 0.208 8.342 8.150 -0.027 0.000 0.439 236 A N -3.003 119.746 122.820 -0.118 0.000 2.515 236 A HA 0.780 nan 4.320 nan 0.000 0.296 236 A C -1.300 176.292 177.584 0.015 0.000 1.094 236 A CA -1.982 50.035 52.037 -0.034 0.000 0.718 236 A CB 2.776 21.784 19.000 0.013 0.000 1.307 236 A HN -0.119 8.071 8.150 -0.092 -0.095 0.408 237 V N 0.217 120.169 119.914 0.064 0.000 2.557 237 V HA -0.353 nan 4.120 nan 0.000 0.301 237 V C 0.924 177.059 176.094 0.067 0.000 1.026 237 V CA 2.676 65.037 62.300 0.101 0.000 1.137 237 V CB -1.353 30.525 31.823 0.092 0.000 0.917 237 V HN 0.161 8.389 8.190 0.063 0.000 0.484 238 G N 7.367 116.203 108.800 0.060 0.000 2.213 238 G HA2 -0.405 nan 3.960 nan 0.000 0.236 238 G HA3 -0.405 nan 3.960 nan 0.000 0.236 238 G C -1.085 173.835 174.900 0.033 0.000 0.991 238 G CA -0.330 44.787 45.100 0.029 0.000 0.629 238 G HN 0.757 8.971 8.290 0.076 0.122 0.517 239 E N 2.133 122.370 120.200 0.062 0.000 2.289 239 E HA 0.024 nan 4.350 nan 0.000 0.278 239 E C -1.028 175.604 176.600 0.053 0.000 1.032 239 E CA -0.629 55.808 56.400 0.061 0.000 0.854 239 E CB 1.014 30.751 29.700 0.062 0.000 1.046 239 E HN -0.202 8.039 8.360 0.088 0.172 0.409 240 K N 5.917 126.308 120.400 -0.014 0.000 2.262 240 K HA 0.402 nan 4.320 nan 0.000 0.282 240 K C -1.300 175.171 176.600 -0.215 0.000 1.066 240 K CA -0.243 55.932 56.287 -0.186 0.000 0.901 240 K CB 0.763 33.180 32.500 -0.138 0.000 1.089 240 K HN 0.436 9.078 8.250 0.009 -0.386 0.476 241 V N 5.346 125.105 119.914 -0.258 0.000 2.495 241 V HA 0.664 nan 4.120 nan 0.000 0.298 241 V C -1.713 174.246 176.094 -0.225 0.000 1.031 241 V CA -1.414 60.825 62.300 -0.103 0.000 0.871 241 V CB 2.515 34.456 31.823 0.197 0.000 0.988 241 V HN 0.894 8.906 8.190 -0.297 0.000 0.432 242 L N 7.074 128.168 121.223 -0.214 0.000 2.272 242 L HA 0.761 nan 4.340 nan 0.000 0.289 242 L C -2.051 174.800 176.870 -0.032 0.000 1.032 242 L CA -1.131 53.614 54.840 -0.158 0.000 0.810 242 L CB 2.912 44.692 42.059 -0.466 0.000 1.205 242 L HN 0.401 8.490 8.230 -0.234 0.000 0.422 243 I N 7.744 128.376 120.570 0.105 0.000 2.359 243 I HA 0.327 nan 4.170 nan 0.000 0.284 243 I C -1.154 175.088 176.117 0.209 0.000 1.018 243 I CA -1.066 60.319 61.300 0.143 0.000 1.173 243 I CB 0.649 38.713 38.000 0.106 0.000 1.326 243 I HN 0.836 9.136 8.210 0.149 0.000 0.462 244 V N 8.194 128.217 119.914 0.181 0.000 2.546 244 V HA 0.373 nan 4.120 nan 0.000 0.284 244 V C -1.862 174.430 176.094 0.330 0.000 1.050 244 V CA -0.722 61.720 62.300 0.236 0.000 0.981 244 V CB 0.288 32.197 31.823 0.144 0.000 0.990 244 V HN 0.900 9.174 8.190 0.141 0.000 0.474 245 H N 8.102 127.317 119.070 0.243 0.000 2.679 245 H HA 0.766 nan 4.556 nan 0.000 0.360 245 H C -2.104 173.326 175.328 0.171 0.000 1.105 245 H CA -2.042 54.124 56.048 0.196 0.000 1.196 245 H CB 3.359 33.258 29.762 0.229 0.000 1.636 245 H HN 1.163 9.565 8.280 0.378 0.105 0.531 246 S N 3.390 119.308 115.700 0.363 0.000 2.595 246 S HA 0.693 nan 4.470 nan 0.000 0.281 246 S C -2.122 172.592 174.600 0.189 0.000 1.117 246 S CA -1.065 57.285 58.200 0.250 0.000 0.873 246 S CB 3.261 66.583 63.200 0.204 0.000 1.108 246 S HN 0.437 8.836 8.310 0.149 0.000 0.477 247 Q N 1.227 121.081 119.800 0.091 0.000 2.406 247 Q HA 0.330 nan 4.340 nan 0.000 0.244 247 Q C -0.991 175.000 176.000 -0.014 0.000 0.884 247 Q CA -0.135 55.687 55.803 0.032 0.000 0.813 247 Q CB 3.294 32.046 28.738 0.023 0.000 1.368 247 Q HN 0.229 8.539 8.270 0.066 0.000 0.439 248 A N 7.874 130.664 122.820 -0.051 0.000 2.167 248 A HA -0.076 nan 4.320 nan 0.000 0.214 248 A C 0.413 177.931 177.584 -0.110 0.000 1.151 248 A CA 2.084 54.062 52.037 -0.099 0.000 0.735 248 A CB 0.181 19.091 19.000 -0.149 0.000 0.802 248 A HN 0.804 8.921 8.150 -0.054 0.000 0.467 249 N N -4.644 114.020 118.700 -0.061 0.000 2.166 249 N HA 0.057 nan 4.740 nan 0.000 0.222 249 N C -1.382 174.132 175.510 0.007 0.000 1.282 249 N CA 0.399 53.429 53.050 -0.033 0.000 0.890 249 N CB 3.148 41.627 38.487 -0.013 0.000 1.114 249 N HN -0.224 8.401 8.380 -0.048 -0.273 0.494 250 R N -0.669 119.833 120.500 0.002 0.000 2.680 250 R HA 0.145 nan 4.340 nan 0.000 0.269 250 R C -1.864 174.418 176.300 -0.030 0.000 1.026 250 R CA -0.771 55.337 56.100 0.015 0.000 0.889 250 R CB 2.396 32.725 30.300 0.048 0.000 1.241 250 R HN -0.605 7.912 8.270 -0.015 -0.256 0.463 251 D N 1.216 121.598 120.400 -0.031 0.000 2.400 251 D HA 0.049 nan 4.640 nan 0.000 0.238 251 D C -0.661 175.545 176.300 -0.157 0.000 1.157 251 D CA 0.713 54.625 54.000 -0.147 0.000 0.889 251 D CB 0.416 41.231 40.800 0.025 0.000 1.199 251 D HN 0.084 8.468 8.370 0.023 0.000 0.436 252 T N 0.065 114.418 114.554 -0.334 0.000 2.821 252 T HA 0.373 nan 4.350 nan 0.000 0.306 252 T C -2.669 171.843 174.700 -0.313 0.000 1.313 252 T CA -1.489 60.472 62.100 -0.232 0.000 1.012 252 T CB 2.027 70.786 68.868 -0.182 0.000 1.298 252 T HN 0.442 8.306 8.240 -0.627 0.000 0.502 253 R N 0.940 121.321 120.500 -0.199 0.000 2.629 253 R HA 0.622 nan 4.340 nan 0.000 0.275 253 R C -2.843 173.224 176.300 -0.388 0.000 1.719 253 R CA -3.145 52.858 56.100 -0.162 0.000 1.472 253 R CB 0.299 30.650 30.300 0.085 0.000 1.237 253 R HN 0.284 8.454 8.270 -0.166 0.000 0.589 254 P HA 0.067 nan 4.420 nan 0.000 0.268 254 P C -2.115 174.420 177.300 -1.276 0.000 1.205 254 P CA 0.442 62.886 63.100 -1.093 0.000 0.771 254 P CB 0.291 31.250 31.700 -1.236 0.000 0.858 255 H N 2.979 121.453 119.070 -0.994 0.000 3.042 255 H HA 0.347 nan 4.556 nan 0.000 0.345 255 H C -2.360 172.794 175.328 -0.290 0.000 1.052 255 H CA -0.560 55.133 56.048 -0.593 0.000 1.311 255 H CB 3.838 33.513 29.762 -0.146 0.000 1.810 255 H HN 0.582 8.355 8.280 -0.845 0.000 0.505 256 L N 7.226 128.241 121.223 -0.346 0.000 2.270 256 L HA 0.392 nan 4.340 nan 0.000 0.286 256 L C -1.215 175.633 176.870 -0.036 0.000 1.059 256 L CA -1.340 53.508 54.840 0.014 0.000 0.839 256 L CB 1.229 43.255 42.059 -0.055 0.000 1.221 256 L HN 0.604 8.510 8.230 -0.539 0.000 0.431 257 I N 7.725 128.478 120.570 0.305 0.000 2.671 257 I HA -0.257 nan 4.170 nan 0.000 0.285 257 I C 0.595 176.841 176.117 0.216 0.000 1.148 257 I CA 1.808 63.311 61.300 0.337 0.000 1.386 257 I CB -1.214 36.983 38.000 0.328 0.000 1.406 257 I HN 0.520 8.955 8.210 0.375 0.000 0.540 258 G N 6.174 115.038 108.800 0.108 0.000 2.194 258 G HA2 -0.305 nan 3.960 nan 0.000 0.236 258 G HA3 -0.305 nan 3.960 nan 0.000 0.236 258 G C -0.959 173.995 174.900 0.090 0.000 0.987 258 G CA -0.292 44.834 45.100 0.044 0.000 0.635 258 G HN 0.485 8.850 8.290 0.125 0.000 0.520 259 G N -0.893 107.842 108.800 -0.108 0.000 3.251 259 G HA2 0.391 nan 3.960 nan 0.000 0.248 259 G HA3 0.391 nan 3.960 nan 0.000 0.248 259 G C -3.008 171.306 174.900 -0.975 0.000 1.320 259 G CA -0.949 43.866 45.100 -0.474 0.000 0.982 259 G HN -0.250 7.781 8.290 -0.133 0.179 0.575 260 H N -3.254 115.333 119.070 -0.805 0.000 2.942 260 H HA 0.252 nan 4.556 nan 0.000 0.316 260 H C -1.025 174.042 175.328 -0.435 0.000 1.323 260 H CA -0.765 55.064 56.048 -0.364 0.000 1.144 260 H CB 3.641 33.341 29.762 -0.103 0.000 1.866 260 H HN -0.098 7.033 8.280 -1.914 0.000 0.545 261 G N -0.590 108.143 108.800 -0.111 0.000 2.873 261 G HA2 0.179 nan 3.960 nan 0.000 0.340 261 G HA3 0.179 nan 3.960 nan 0.000 0.340 261 G C -0.732 174.042 174.900 -0.211 0.000 1.171 261 G CA -0.615 44.231 45.100 -0.423 0.000 1.113 261 G HN 0.483 8.685 8.290 0.041 0.113 0.471 262 D N 7.196 127.598 120.400 0.004 0.000 2.116 262 D HA -0.290 nan 4.640 nan 0.000 0.193 262 D C 0.187 176.123 176.300 -0.606 0.000 0.998 262 D CA 3.658 57.526 54.000 -0.219 0.000 0.836 262 D CB 0.560 41.307 40.800 -0.088 0.000 0.951 262 D HN -0.228 8.286 8.370 0.240 0.000 0.449 263 Y N -5.163 115.025 120.300 -0.188 0.000 2.354 263 Y HA 0.251 nan 4.550 nan 0.000 0.330 263 Y C -2.073 173.496 175.900 -0.551 0.000 1.011 263 Y CA -1.043 56.788 58.100 -0.449 0.000 1.099 263 Y CB 2.909 40.997 38.460 -0.619 0.000 1.179 263 Y HN -0.587 7.725 8.280 0.055 0.000 0.442 264 V N 1.882 121.500 119.914 -0.493 0.000 2.483 264 V HA 0.573 nan 4.120 nan 0.000 0.297 264 V C -1.143 174.755 176.094 -0.327 0.000 1.027 264 V CA -0.953 61.077 62.300 -0.450 0.000 0.855 264 V CB 2.264 33.681 31.823 -0.677 0.000 0.995 264 V HN 1.049 8.858 8.190 -0.459 0.106 0.424 265 W N 6.847 128.154 121.300 0.012 0.000 2.085 265 W HA 0.289 nan 4.660 nan 0.000 0.392 265 W C 0.108 176.635 176.519 0.013 0.000 0.862 265 W CA -0.907 56.470 57.345 0.053 0.000 1.542 265 W CB -1.124 28.420 29.460 0.141 0.000 1.672 265 W HN 0.888 9.328 8.180 0.434 0.000 0.309 266 A N 3.988 126.895 122.820 0.145 0.000 2.019 266 A HA -0.299 nan 4.320 nan 0.000 0.219 266 A C 0.450 178.121 177.584 0.145 0.000 1.164 266 A CA 3.033 55.171 52.037 0.168 0.000 0.644 266 A CB -0.345 18.763 19.000 0.180 0.000 0.805 266 A HN -0.259 7.906 8.150 0.068 0.026 0.449 267 T N -7.971 106.652 114.554 0.116 0.000 3.100 267 T HA 0.064 nan 4.350 nan 0.000 0.253 267 T C 1.490 176.165 174.700 -0.042 0.000 1.118 267 T CA -0.987 61.143 62.100 0.050 0.000 1.058 267 T CB -0.405 68.493 68.868 0.049 0.000 0.953 267 T HN -0.192 8.107 8.240 0.137 0.023 0.515 268 G N 1.663 110.454 108.800 -0.015 0.000 2.184 268 G HA2 -0.484 nan 3.960 nan 0.000 0.264 268 G HA3 -0.484 nan 3.960 nan 0.000 0.264 268 G C -1.165 173.411 174.900 -0.540 0.000 0.975 268 G CA 1.024 45.998 45.100 -0.210 0.000 0.642 268 G HN 0.027 8.172 8.290 0.114 0.213 0.536 269 K N 1.214 121.411 120.400 -0.338 0.000 2.234 269 K HA 0.316 nan 4.320 nan 0.000 0.277 269 K C 0.421 176.924 176.600 -0.160 0.000 1.038 269 K CA -2.728 53.325 56.287 -0.390 0.000 0.888 269 K CB -0.352 32.038 32.500 -0.184 0.000 1.091 269 K HN -0.799 7.300 8.250 -0.124 0.077 0.467 270 F N 4.041 123.909 119.950 -0.136 0.000 2.365 270 F HA -0.341 nan 4.527 nan 0.000 0.300 270 F C 1.173 177.019 175.800 0.076 0.000 1.090 270 F CA 2.443 60.346 58.000 -0.162 0.000 1.408 270 F CB 0.041 38.870 39.000 -0.285 0.000 1.060 270 F HN -0.085 7.818 8.300 -0.661 0.000 0.534 271 N N -2.646 116.183 118.700 0.215 0.000 2.467 271 N HA -0.015 nan 4.740 nan 0.000 0.184 271 N C -0.111 175.503 175.510 0.172 0.000 1.106 271 N CA 0.701 53.856 53.050 0.175 0.000 0.892 271 N CB 0.423 38.982 38.487 0.120 0.000 0.969 271 N HN -0.057 8.370 8.380 0.135 0.034 0.454 272 T N 3.940 118.620 114.554 0.209 0.000 2.743 272 T HA 0.379 nan 4.350 nan 0.000 0.292 272 T C -2.449 172.406 174.700 0.259 0.000 0.972 272 T CA -1.696 60.514 62.100 0.183 0.000 0.967 272 T CB 0.346 69.300 68.868 0.144 0.000 0.926 272 T HN -0.572 7.633 8.240 0.239 0.179 0.459 273 P HA 0.017 nan 4.420 nan 0.000 0.263 273 P C -2.259 175.038 177.300 -0.005 0.000 1.175 273 P CA -1.144 62.021 63.100 0.108 0.000 0.761 273 P CB 0.018 31.750 31.700 0.054 0.000 0.794 274 P HA 0.016 nan 4.420 nan 0.000 0.278 274 P C -1.145 175.995 177.300 -0.267 0.000 1.238 274 P CA -0.695 62.098 63.100 -0.511 0.000 0.794 274 P CB 1.167 32.142 31.700 -1.208 0.000 0.955 275 D N 0.588 120.848 120.400 -0.234 0.000 2.358 275 D HA 0.167 nan 4.640 nan 0.000 0.244 275 D C 0.071 176.235 176.300 -0.226 0.000 1.163 275 D CA -0.235 53.669 54.000 -0.160 0.000 0.945 275 D CB 1.585 42.324 40.800 -0.102 0.000 1.152 275 D HN 0.054 8.273 8.370 -0.251 0.000 0.451 276 V N -6.480 113.314 119.914 -0.201 0.000 3.001 276 V HA 0.404 nan 4.120 nan 0.000 0.314 276 V C -0.856 175.103 176.094 -0.227 0.000 1.099 276 V CA -2.176 59.952 62.300 -0.288 0.000 0.989 276 V CB 3.191 34.823 31.823 -0.318 0.000 1.040 276 V HN -0.179 7.923 8.190 -0.146 0.000 0.434 277 D N -0.911 119.329 120.400 -0.266 0.000 2.772 277 D HA -0.355 nan 4.640 nan 0.000 0.233 277 D C 0.010 176.262 176.300 -0.080 0.000 1.143 277 D CA 1.776 55.658 54.000 -0.198 0.000 0.700 277 D CB -1.549 39.132 40.800 -0.199 0.000 1.076 277 D HN 0.169 8.215 8.370 -0.368 0.104 0.430 278 Q N -2.064 117.706 119.800 -0.050 0.000 2.332 278 Q HA -0.014 nan 4.340 nan 0.000 0.263 278 Q C 1.130 177.300 176.000 0.283 0.000 0.979 278 Q CA -0.028 55.834 55.803 0.097 0.000 0.885 278 Q CB 0.535 29.306 28.738 0.054 0.000 1.218 278 Q HN -0.312 7.856 8.270 -0.147 0.014 0.405 279 E N 2.962 123.342 120.200 0.300 0.000 2.099 279 E HA -0.107 nan 4.350 nan 0.000 0.191 279 E C -0.946 175.812 176.600 0.264 0.000 0.962 279 E CA 1.476 58.038 56.400 0.271 0.000 0.826 279 E CB 0.795 30.643 29.700 0.247 0.000 0.788 279 E HN 0.328 8.830 8.360 0.236 0.000 0.461 280 T N -0.339 114.399 114.554 0.308 0.000 3.011 280 T HA 0.343 nan 4.350 nan 0.000 0.303 280 T C -1.422 173.448 174.700 0.283 0.000 0.997 280 T CA -0.798 61.399 62.100 0.162 0.000 1.007 280 T CB 0.797 69.688 68.868 0.039 0.000 1.017 280 T HN -0.536 7.871 8.240 0.279 0.000 0.443 281 W N 4.723 126.061 121.300 0.064 0.000 2.481 281 W HA 0.326 nan 4.660 nan 0.000 0.369 281 W C -2.199 174.409 176.519 0.148 0.000 1.235 281 W CA -2.575 54.822 57.345 0.087 0.000 1.344 281 W CB 1.395 30.892 29.460 0.061 0.000 1.360 281 W HN 0.128 8.041 8.180 -0.446 0.000 0.658 282 F N 0.080 120.152 119.950 0.203 0.000 2.547 282 F HA 0.389 nan 4.527 nan 0.000 0.316 282 F C -1.518 174.338 175.800 0.093 0.000 1.121 282 F CA -1.686 56.354 58.000 0.066 0.000 0.911 282 F CB 3.437 42.467 39.000 0.051 0.000 1.179 282 F HN -0.323 8.284 8.300 0.510 0.000 0.443 283 I N 7.016 127.209 120.570 -0.629 0.000 2.439 283 I HA 0.442 nan 4.170 nan 0.000 0.283 283 I C -2.284 173.416 176.117 -0.695 0.000 1.023 283 I CA -3.437 57.611 61.300 -0.421 0.000 1.100 283 I CB 3.238 41.108 38.000 -0.217 0.000 1.238 283 I HN 0.669 8.349 8.210 -0.883 0.000 0.445 284 P HA 0.171 nan 4.420 nan 0.000 0.275 284 P C -0.244 176.978 177.300 -0.130 0.000 1.228 284 P CA -0.787 62.156 63.100 -0.262 0.000 0.786 284 P CB 0.464 32.174 31.700 0.016 0.000 0.927 285 G N -0.722 108.034 108.800 -0.073 0.000 2.265 285 G HA2 -0.431 nan 3.960 nan 0.000 0.240 285 G HA3 -0.431 nan 3.960 nan 0.000 0.240 285 G C 0.120 175.029 174.900 0.016 0.000 1.270 285 G CA 0.240 45.325 45.100 -0.026 0.000 0.901 285 G HN 0.099 8.706 8.290 -0.052 -0.348 0.507 286 G N 2.667 111.486 108.800 0.031 0.000 2.134 286 G HA2 -0.451 nan 3.960 nan 0.000 0.209 286 G HA3 -0.451 nan 3.960 nan 0.000 0.209 286 G C -1.788 173.223 174.900 0.186 0.000 0.993 286 G CA -0.037 45.141 45.100 0.128 0.000 0.669 286 G HN 0.677 8.807 8.290 0.002 0.162 0.519 287 A N -2.521 120.349 122.820 0.084 0.000 2.583 287 A HA 0.746 nan 4.320 nan 0.000 0.289 287 A C -2.819 174.785 177.584 0.033 0.000 1.151 287 A CA -1.232 50.850 52.037 0.075 0.000 0.695 287 A CB 3.300 22.323 19.000 0.038 0.000 1.290 287 A HN -0.586 7.583 8.150 0.033 0.000 0.419 288 A N -2.319 120.504 122.820 0.005 0.000 2.413 288 A HA 1.031 nan 4.320 nan 0.000 0.307 288 A C -1.890 175.700 177.584 0.010 0.000 1.087 288 A CA -2.033 50.020 52.037 0.027 0.000 0.750 288 A CB 2.791 21.785 19.000 -0.009 0.000 1.296 288 A HN 0.358 8.487 8.150 -0.034 0.000 0.423 289 G N -2.449 106.418 108.800 0.112 0.000 2.680 289 G HA2 0.704 nan 3.960 nan 0.000 0.290 289 G HA3 0.704 nan 3.960 nan 0.000 0.290 289 G C -3.124 171.926 174.900 0.249 0.000 1.355 289 G CA -1.335 43.863 45.100 0.163 0.000 0.903 289 G HN 0.631 8.924 8.290 0.184 0.107 0.474 290 A N -2.163 120.844 122.820 0.313 0.000 2.455 290 A HA 0.977 nan 4.320 nan 0.000 0.300 290 A C -2.932 174.891 177.584 0.398 0.000 1.040 290 A CA -1.194 51.071 52.037 0.380 0.000 0.697 290 A CB 3.330 22.566 19.000 0.394 0.000 1.265 290 A HN 0.008 8.353 8.150 0.325 0.000 0.407 291 A N 2.105 125.104 122.820 0.298 0.000 2.355 291 A HA 1.008 nan 4.320 nan 0.000 0.317 291 A C -2.823 174.925 177.584 0.273 0.000 1.094 291 A CA -2.091 49.992 52.037 0.078 0.000 0.764 291 A CB 2.851 21.734 19.000 -0.194 0.000 1.230 291 A HN 0.519 8.866 8.150 0.328 0.000 0.448 292 F N 5.210 125.243 119.950 0.138 0.000 2.458 292 F HA 0.846 nan 4.527 nan 0.000 0.336 292 F C -2.703 173.214 175.800 0.195 0.000 1.114 292 F CA -1.835 56.303 58.000 0.230 0.000 0.987 292 F CB 3.600 42.805 39.000 0.341 0.000 1.130 292 F HN 0.738 9.210 8.300 0.286 0.000 0.458 293 Y N 8.027 128.254 120.300 -0.121 0.000 2.479 293 Y HA 0.356 nan 4.550 nan 0.000 0.338 293 Y C -2.662 173.091 175.900 -0.245 0.000 1.055 293 Y CA -0.989 57.015 58.100 -0.159 0.000 1.023 293 Y CB 4.285 42.537 38.460 -0.347 0.000 1.287 293 Y HN 0.635 8.758 8.280 -0.260 0.000 0.447 294 T N 9.320 123.398 114.554 -0.794 0.000 2.770 294 T HA 0.379 nan 4.350 nan 0.000 0.297 294 T C -0.696 173.447 174.700 -0.929 0.000 0.997 294 T CA -0.557 61.206 62.100 -0.562 0.000 0.949 294 T CB -0.166 68.566 68.868 -0.228 0.000 0.941 294 T HN -0.082 7.903 8.240 -0.873 -0.269 0.457 295 F N 7.319 126.946 119.950 -0.539 0.000 2.602 295 F HA -0.130 nan 4.527 nan 0.000 0.367 295 F C 0.891 176.582 175.800 -0.182 0.000 1.126 295 F CA 1.127 58.941 58.000 -0.310 0.000 1.321 295 F CB 0.618 39.536 39.000 -0.137 0.000 1.094 295 F HN -0.053 8.233 8.300 -0.023 0.000 0.594 296 Q N 0.993 120.849 119.800 0.093 0.000 2.210 296 Q HA 0.234 nan 4.340 nan 0.000 0.252 296 Q C -0.166 175.874 176.000 0.067 0.000 0.811 296 Q CA -0.266 55.561 55.803 0.041 0.000 0.953 296 Q CB 1.937 30.666 28.738 -0.016 0.000 1.136 296 Q HN 0.625 9.016 8.270 0.202 0.000 0.491 297 Q N -1.414 118.521 119.800 0.226 0.000 2.372 297 Q HA 0.601 nan 4.340 nan 0.000 0.273 297 Q C -2.550 173.700 176.000 0.417 0.000 1.078 297 Q CA -2.983 52.922 55.803 0.170 0.000 0.806 297 Q CB 2.746 31.502 28.738 0.031 0.000 1.332 297 Q HN -0.812 7.706 8.270 0.414 0.000 0.435 298 P HA 0.477 nan 4.420 nan 0.000 0.282 298 P C -0.591 176.958 177.300 0.415 0.000 1.287 298 P CA -1.155 62.170 63.100 0.374 0.000 0.792 298 P CB 1.309 33.185 31.700 0.293 0.000 1.163 299 G N -2.242 106.744 108.800 0.309 0.000 2.434 299 G HA2 -0.234 nan 3.960 nan 0.000 0.671 299 G HA3 -0.234 nan 3.960 nan 0.000 0.671 299 G C -2.483 172.566 174.900 0.248 0.000 1.280 299 G CA -0.755 44.472 45.100 0.212 0.000 0.975 299 G HN 0.120 8.473 8.290 0.265 0.096 0.510 300 I N -2.531 118.114 120.570 0.125 0.000 2.428 300 I HA 0.707 nan 4.170 nan 0.000 0.289 300 I C -1.244 174.965 176.117 0.153 0.000 1.019 300 I CA -0.645 60.752 61.300 0.162 0.000 1.351 300 I CB 0.839 38.842 38.000 0.004 0.000 1.412 300 I HN -0.044 8.195 8.210 0.048 0.000 0.513 301 Y N 4.628 125.059 120.300 0.218 0.000 2.499 301 Y HA 0.366 nan 4.550 nan 0.000 0.347 301 Y C -1.562 174.551 175.900 0.356 0.000 0.987 301 Y CA -1.522 56.752 58.100 0.291 0.000 1.044 301 Y CB 4.113 42.804 38.460 0.385 0.000 1.245 301 Y HN 0.583 9.214 8.280 0.585 0.000 0.461 302 A N 1.238 124.368 122.820 0.516 0.000 2.325 302 A HA 0.618 nan 4.320 nan 0.000 0.333 302 A C -2.625 175.301 177.584 0.570 0.000 1.155 302 A CA -2.123 50.260 52.037 0.577 0.000 0.814 302 A CB 2.538 21.845 19.000 0.513 0.000 1.206 302 A HN 0.759 9.171 8.150 0.437 0.000 0.482 303 Y N 3.204 123.744 120.300 0.401 0.000 2.331 303 Y HA 0.644 nan 4.550 nan 0.000 0.334 303 Y C -2.443 173.630 175.900 0.290 0.000 0.960 303 Y CA -1.378 56.908 58.100 0.311 0.000 1.130 303 Y CB 2.364 41.030 38.460 0.344 0.000 1.164 303 Y HN 0.445 8.974 8.280 0.594 0.108 0.458 304 V N 1.636 121.458 119.914 -0.154 0.000 3.160 304 V HA 0.693 nan 4.120 nan 0.000 0.310 304 V C -2.773 173.204 176.094 -0.194 0.000 1.181 304 V CA -3.616 58.622 62.300 -0.103 0.000 1.047 304 V CB 4.192 35.867 31.823 -0.246 0.000 1.068 304 V HN 0.964 8.994 8.190 -0.267 0.000 0.441 305 N N 0.696 119.337 118.700 -0.098 0.000 2.422 305 N HA 0.116 nan 4.740 nan 0.000 0.264 305 N C -0.146 175.267 175.510 -0.161 0.000 1.063 305 N CA -0.419 52.563 53.050 -0.113 0.000 0.959 305 N CB 0.720 39.157 38.487 -0.084 0.000 1.087 305 N HN -0.248 8.049 8.380 -0.139 0.000 0.483 306 H N 5.634 124.593 119.070 -0.185 0.000 2.574 306 H HA -0.143 nan 4.556 nan 0.000 0.277 306 H C -0.215 175.048 175.328 -0.107 0.000 1.058 306 H CA 0.899 56.851 56.048 -0.160 0.000 1.171 306 H CB -0.118 29.531 29.762 -0.188 0.000 1.304 306 H HN 0.648 8.787 8.280 -0.043 0.115 0.620 307 N N 1.208 119.895 118.700 -0.023 0.000 2.558 307 N HA 0.039 nan 4.740 nan 0.000 0.233 307 N C 0.280 175.730 175.510 -0.100 0.000 1.038 307 N CA -1.548 51.495 53.050 -0.011 0.000 0.934 307 N CB -0.367 38.113 38.487 -0.012 0.000 1.175 307 N HN -0.546 7.989 8.380 -0.063 -0.193 0.512 308 L N 4.442 125.601 121.223 -0.107 0.000 2.263 308 L HA -0.387 nan 4.340 nan 0.000 0.216 308 L C 1.538 178.399 176.870 -0.015 0.000 1.111 308 L CA 2.805 57.593 54.840 -0.087 0.000 0.773 308 L CB -0.235 41.823 42.059 -0.002 0.000 0.906 308 L HN 0.211 8.411 8.230 -0.051 0.000 0.439 309 I N -1.176 119.378 120.570 -0.027 0.000 2.286 309 I HA -0.554 nan 4.170 nan 0.000 0.245 309 I C 2.005 178.075 176.117 -0.078 0.000 1.104 309 I CA 3.999 65.285 61.300 -0.022 0.000 1.397 309 I CB -0.485 37.503 38.000 -0.020 0.000 1.072 309 I HN -0.406 7.912 8.210 -0.028 -0.124 0.417 310 E N -0.491 119.640 120.200 -0.115 0.000 2.077 310 E HA -0.385 nan 4.350 nan 0.000 0.193 310 E C 2.413 178.853 176.600 -0.268 0.000 0.989 310 E CA 3.265 59.566 56.400 -0.164 0.000 0.800 310 E CB -0.325 29.289 29.700 -0.144 0.000 0.746 310 E HN -0.661 7.782 8.360 -0.095 -0.139 0.452 311 A N -0.501 122.103 122.820 -0.359 0.000 1.845 311 A HA -0.172 nan 4.320 nan 0.000 0.215 311 A C 2.143 179.287 177.584 -0.733 0.000 1.195 311 A CA 2.903 54.548 52.037 -0.655 0.000 0.616 311 A CB -0.236 18.213 19.000 -0.919 0.000 0.832 311 A HN -0.080 7.893 8.150 -0.294 0.000 0.443 312 F N -5.452 114.425 119.950 -0.122 0.000 2.731 312 F HA 0.031 nan 4.527 nan 0.000 0.298 312 F C 1.469 177.218 175.800 -0.085 0.000 1.106 312 F CA 1.775 59.719 58.000 -0.092 0.000 1.329 312 F CB 0.998 39.953 39.000 -0.075 0.000 1.100 312 F HN 0.036 8.085 8.300 -0.230 0.113 0.592 313 E N -1.390 118.822 120.200 0.022 0.000 2.290 313 E HA 0.048 nan 4.350 nan 0.000 0.199 313 E C 1.183 177.732 176.600 -0.084 0.000 0.912 313 E CA 0.839 57.230 56.400 -0.016 0.000 0.924 313 E CB 0.962 30.651 29.700 -0.018 0.000 0.901 313 E HN 0.016 8.256 8.360 -0.026 0.104 0.487 314 L N -3.179 117.966 121.223 -0.130 0.000 2.446 314 L HA 0.109 nan 4.340 nan 0.000 0.219 314 L C 0.748 177.507 176.870 -0.184 0.000 1.116 314 L CA -0.242 54.495 54.840 -0.172 0.000 0.844 314 L CB 1.001 42.963 42.059 -0.162 0.000 0.970 314 L HN -0.088 7.976 8.230 -0.133 0.086 0.457 315 G N -3.160 105.508 108.800 -0.219 0.000 2.192 315 G HA2 -0.290 nan 3.960 nan 0.000 0.193 315 G HA3 -0.290 nan 3.960 nan 0.000 0.193 315 G C -0.957 173.665 174.900 -0.464 0.000 0.999 315 G CA -0.169 44.781 45.100 -0.250 0.000 0.659 315 G HN -0.416 7.737 8.290 -0.228 0.000 0.503 316 A N 1.675 124.135 122.820 -0.600 0.000 3.091 316 A HA 0.245 nan 4.320 nan 0.000 0.264 316 A C -2.508 174.531 177.584 -0.909 0.000 1.673 316 A CA -0.923 50.479 52.037 -1.059 0.000 1.362 316 A CB -1.285 17.266 19.000 -0.748 0.000 1.137 316 A HN -0.267 7.604 8.150 -0.465 0.000 0.617 317 A N 0.372 122.790 122.820 -0.670 0.000 2.437 317 A HA 0.833 nan 4.320 nan 0.000 0.293 317 A C -2.672 174.939 177.584 0.044 0.000 1.038 317 A CA -0.699 51.229 52.037 -0.183 0.000 0.708 317 A CB 3.008 21.827 19.000 -0.301 0.000 1.251 317 A HN -0.362 7.315 8.150 -0.683 0.063 0.409 318 A N 2.060 125.070 122.820 0.317 0.000 2.387 318 A HA 0.959 nan 4.320 nan 0.000 0.303 318 A C -1.898 175.781 177.584 0.159 0.000 1.145 318 A CA -1.948 50.174 52.037 0.142 0.000 0.801 318 A CB 3.028 22.142 19.000 0.191 0.000 1.342 318 A HN 0.922 9.243 8.150 0.465 0.108 0.440 319 H N -2.806 116.301 119.070 0.061 0.000 2.747 319 H HA 0.741 nan 4.556 nan 0.000 0.371 319 H C -1.750 173.549 175.328 -0.048 0.000 1.161 319 H CA -2.716 53.401 56.048 0.115 0.000 1.167 319 H CB 4.495 34.317 29.762 0.101 0.000 1.732 319 H HN 0.552 8.769 8.280 -0.105 0.000 0.544 320 F N -0.154 119.939 119.950 0.239 0.000 2.518 320 F HA 0.371 nan 4.527 nan 0.000 0.323 320 F C -1.553 174.317 175.800 0.117 0.000 1.129 320 F CA -1.138 56.908 58.000 0.077 0.000 0.920 320 F CB 3.592 42.608 39.000 0.028 0.000 1.160 320 F HN 0.844 9.400 8.300 0.597 0.102 0.440 321 K N 4.331 124.851 120.400 0.200 0.000 2.263 321 K HA 0.603 nan 4.320 nan 0.000 0.272 321 K C -1.585 175.073 176.600 0.096 0.000 1.033 321 K CA -0.701 55.679 56.287 0.155 0.000 0.884 321 K CB 1.031 33.590 32.500 0.098 0.000 1.107 321 K HN 0.713 9.031 8.250 0.113 0.000 0.460 322 V N 5.924 125.909 119.914 0.118 0.000 2.448 322 V HA 0.626 nan 4.120 nan 0.000 0.295 322 V C -0.394 175.756 176.094 0.094 0.000 1.025 322 V CA -1.633 60.676 62.300 0.015 0.000 0.859 322 V CB 1.891 33.684 31.823 -0.051 0.000 0.988 322 V HN 0.176 8.496 8.190 0.217 0.000 0.431 323 T N 4.403 118.991 114.554 0.057 0.000 2.918 323 T HA 0.601 nan 4.350 nan 0.000 0.283 323 T C -0.582 174.173 174.700 0.091 0.000 1.001 323 T CA -1.938 60.209 62.100 0.078 0.000 1.041 323 T CB 1.459 70.361 68.868 0.057 0.000 1.028 323 T HN 0.394 8.644 8.240 0.016 0.000 0.511 324 G N -0.733 108.128 108.800 0.101 0.000 2.347 324 G HA2 -0.137 nan 3.960 nan 0.000 0.341 324 G HA3 -0.137 nan 3.960 nan 0.000 0.341 324 G C -2.469 172.512 174.900 0.134 0.000 1.287 324 G CA -0.537 44.626 45.100 0.104 0.000 0.984 324 G HN -0.149 8.201 8.290 0.100 0.000 0.526 325 E N -0.433 119.840 120.200 0.123 0.000 2.249 325 E HA 0.114 nan 4.350 nan 0.000 0.280 325 E C -1.041 175.671 176.600 0.187 0.000 1.016 325 E CA -0.968 55.520 56.400 0.147 0.000 0.830 325 E CB 0.965 30.726 29.700 0.101 0.000 1.081 325 E HN 0.066 8.485 8.360 0.097 0.000 0.395 326 W N 3.456 124.791 121.300 0.059 0.000 2.216 326 W HA -0.159 nan 4.660 nan 0.000 0.326 326 W C -1.212 175.341 176.519 0.057 0.000 1.319 326 W CA -0.318 57.064 57.345 0.062 0.000 1.213 326 W CB 0.903 30.392 29.460 0.049 0.000 1.171 326 W HN 0.120 8.520 8.180 0.368 0.000 0.557 327 N N 8.335 126.617 118.700 -0.698 0.000 2.527 327 N HA 0.154 nan 4.740 nan 0.000 0.236 327 N C -0.161 175.039 175.510 -0.518 0.000 0.999 327 N CA -1.013 51.765 53.050 -0.454 0.000 0.935 327 N CB 0.718 38.986 38.487 -0.367 0.000 1.132 327 N HN 0.374 8.444 8.380 -1.187 -0.402 0.511 328 D N 6.617 126.956 120.400 -0.102 0.000 2.264 328 D HA -0.202 nan 4.640 nan 0.000 0.208 328 D C 0.560 176.883 176.300 0.038 0.000 0.966 328 D CA 2.574 56.638 54.000 0.107 0.000 0.864 328 D CB 0.013 40.937 40.800 0.207 0.000 0.933 328 D HN 0.563 8.931 8.370 -0.002 0.000 0.499 329 D N -0.219 120.166 120.400 -0.024 0.000 2.097 329 D HA -0.111 nan 4.640 nan 0.000 0.197 329 D C 1.529 177.810 176.300 -0.031 0.000 0.984 329 D CA 1.954 55.945 54.000 -0.016 0.000 0.826 329 D CB 0.428 41.212 40.800 -0.025 0.000 0.973 329 D HN -0.426 8.010 8.370 -0.053 -0.098 0.460 330 L N -2.502 118.665 121.223 -0.093 0.000 2.056 330 L HA -0.251 nan 4.340 nan 0.000 0.207 330 L C 0.810 177.655 176.870 -0.042 0.000 1.078 330 L CA 1.396 56.183 54.840 -0.088 0.000 0.749 330 L CB 0.865 42.831 42.059 -0.155 0.000 0.901 330 L HN -0.327 8.158 8.230 -0.143 -0.341 0.433 331 M N -4.429 115.147 119.600 -0.041 0.000 2.365 331 M HA 0.121 nan 4.480 nan 0.000 0.288 331 M C -2.643 173.874 176.300 0.361 0.000 1.152 331 M CA 0.578 55.964 55.300 0.144 0.000 0.948 331 M CB 3.623 36.345 32.600 0.204 0.000 1.729 331 M HN -0.623 7.585 8.290 -0.137 0.000 0.487 332 T N 3.507 118.241 114.554 0.299 0.000 2.982 332 T HA 0.196 nan 4.350 nan 0.000 0.321 332 T C -0.962 173.833 174.700 0.159 0.000 1.229 332 T CA -0.280 61.995 62.100 0.291 0.000 1.044 332 T CB 2.108 71.106 68.868 0.217 0.000 1.184 332 T HN 0.071 8.437 8.240 0.210 0.000 0.477 333 S N 5.953 121.710 115.700 0.096 0.000 2.411 333 S HA 0.184 nan 4.470 nan 0.000 0.304 333 S C 1.018 175.638 174.600 0.035 0.000 1.098 333 S CA -0.652 57.572 58.200 0.039 0.000 1.068 333 S CB 0.131 63.320 63.200 -0.018 0.000 1.032 333 S HN 0.395 8.753 8.310 0.080 0.000 0.511 334 V N 6.997 126.935 119.914 0.041 0.000 2.427 334 V HA -0.137 nan 4.120 nan 0.000 0.248 334 V C 0.169 176.274 176.094 0.019 0.000 1.051 334 V CA 1.181 63.501 62.300 0.033 0.000 1.048 334 V CB 0.180 32.023 31.823 0.034 0.000 0.666 334 V HN 0.310 8.528 8.190 0.047 0.000 0.456 335 L N -1.362 119.869 121.223 0.013 0.000 2.491 335 L HA 0.243 nan 4.340 nan 0.000 0.267 335 L C -1.123 175.745 176.870 -0.003 0.000 0.971 335 L CA -0.315 54.527 54.840 0.004 0.000 0.857 335 L CB 2.106 44.168 42.059 0.006 0.000 1.226 335 L HN -0.678 7.550 8.230 0.016 0.012 0.408 336 A N 6.332 129.145 122.820 -0.011 0.000 2.425 336 A HA 0.185 nan 4.320 nan 0.000 0.242 336 A C -1.527 176.046 177.584 -0.017 0.000 1.077 336 A CA -1.518 50.507 52.037 -0.021 0.000 0.781 336 A CB -0.650 18.332 19.000 -0.030 0.000 1.020 336 A HN 0.163 8.306 8.150 -0.011 0.000 0.494 337 P HA -0.106 nan 4.420 nan 0.000 0.257 337 P C -1.758 175.533 177.300 -0.016 0.000 1.162 337 P CA 0.941 64.031 63.100 -0.018 0.000 0.762 337 P CB -0.089 31.598 31.700 -0.023 0.000 0.753 338 S N 1.652 117.344 115.700 -0.012 0.000 2.615 338 S HA 0.224 nan 4.470 nan 0.000 0.269 338 S C -0.295 174.300 174.600 -0.009 0.000 1.161 338 S CA -0.963 57.231 58.200 -0.011 0.000 0.817 338 S CB 1.380 64.574 63.200 -0.009 0.000 1.131 338 S HN -0.248 8.056 8.310 -0.010 0.000 0.467 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 nan 3.960 nan 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 8.285 8.290 -0.008 0.000 0.925