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 1xu7_1_C DATA FIRST_RESID 21 DATA SEQUENCE QPLNEEFRPE MLQGKKVIVT GASKGIGREM AYHLAKMGAH VVVTARSKET DATA SEQUENCE LQKVVSHCLE LGAASAHYIA GTMEDMTFAE QFVAQAGKLM GGLDMLILNH DATA SEQUENCE ITNTSLNLFH DDIHHVRKSM EVNFLSYVVL TVAALPMLKQ SNGSIVVVSS DATA SEQUENCE LAGKVAYPMV AAYSASKFAL DGFFSSIRKE YSVSRVNVSI TLCVLGLIDT DATA SEQUENCE ETAMKAVSGI VHMQAAPKEE CALEIIKGGA LRQEEVYYDS SLWTTLLIRN DATA SEQUENCE PSRKILEFLY ST 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.017 176.000 0.028 0.000 1.003 21 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 21 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 22 P HA 0.291 nan 4.420 nan 0.000 0.274 22 P C -0.373 176.938 177.300 0.019 0.000 1.237 22 P CA -0.431 62.679 63.100 0.018 0.000 0.793 22 P CB 0.858 32.563 31.700 0.009 0.000 0.977 23 L N 1.885 123.121 121.223 0.021 0.000 2.361 23 L HA 0.190 4.529 4.340 -0.001 0.000 0.278 23 L C 1.131 178.013 176.870 0.020 0.000 1.113 23 L CA -0.076 54.776 54.840 0.021 0.000 0.849 23 L CB -0.584 41.490 42.059 0.025 0.000 1.155 23 L HN 0.428 nan 8.230 nan 0.000 0.452 24 N N 3.559 122.267 118.700 0.015 0.000 3.027 24 N HA 0.072 4.812 4.740 -0.001 0.000 0.309 24 N C -0.701 174.817 175.510 0.013 0.000 1.222 24 N CA 0.025 53.083 53.050 0.013 0.000 1.187 24 N CB 0.211 38.703 38.487 0.009 0.000 1.458 24 N HN 0.622 nan 8.380 nan 0.000 0.535 25 E N 0.126 120.337 120.200 0.019 0.000 2.390 25 E HA 0.106 4.455 4.350 -0.001 0.000 0.277 25 E C -1.316 175.304 176.600 0.034 0.000 0.939 25 E CA -0.783 55.627 56.400 0.018 0.000 0.769 25 E CB 1.889 31.596 29.700 0.012 0.000 1.251 25 E HN 0.285 nan 8.360 nan 0.000 0.450 26 E N 1.733 121.950 120.200 0.029 0.000 2.338 26 E HA 0.102 4.451 4.350 -0.001 0.000 0.272 26 E C -0.972 175.670 176.600 0.071 0.000 1.029 26 E CA -0.361 56.070 56.400 0.053 0.000 0.872 26 E CB 0.581 30.300 29.700 0.031 0.000 1.015 26 E HN 0.326 nan 8.360 nan 0.000 0.417 27 F N 3.991 123.929 119.950 -0.020 0.000 2.572 27 F HA 0.166 4.692 4.527 -0.001 0.000 0.370 27 F C -0.372 175.415 175.800 -0.022 0.000 1.103 27 F CA 0.201 58.187 58.000 -0.025 0.000 1.286 27 F CB 0.472 39.451 39.000 -0.035 0.000 1.105 27 F HN 0.383 nan 8.300 nan 0.000 0.583 28 R N 6.667 126.598 120.500 -0.949 0.000 2.686 28 R HA 0.330 4.669 4.340 -0.001 0.000 0.283 28 R C -2.128 173.444 176.300 -1.213 0.000 0.978 28 R CA -1.806 53.830 56.100 -0.774 0.000 0.897 28 R CB 1.034 31.116 30.300 -0.363 0.000 1.192 28 R HN 0.327 nan 8.270 nan 0.000 0.457 29 P HA -0.188 nan 4.420 nan 0.000 0.219 29 P C 0.123 177.285 177.300 -0.230 0.000 1.146 29 P CA 1.253 64.166 63.100 -0.311 0.000 0.808 29 P CB 0.410 32.089 31.700 -0.035 0.000 0.779 30 E N -0.751 119.310 120.200 -0.233 0.000 2.333 30 E HA -0.067 4.282 4.350 -0.001 0.000 0.198 30 E C 2.042 178.558 176.600 -0.141 0.000 1.007 30 E CA 0.821 57.133 56.400 -0.146 0.000 0.845 30 E CB -0.949 28.678 29.700 -0.120 0.000 0.766 30 E HN 0.303 nan 8.360 nan 0.000 0.507 31 M N -0.421 119.044 119.600 -0.225 0.000 2.358 31 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 31 M C 0.812 177.084 176.300 -0.046 0.000 1.064 31 M CA 0.824 56.037 55.300 -0.144 0.000 1.093 31 M CB 0.160 32.644 32.600 -0.194 0.000 1.401 31 M HN 0.098 nan 8.290 nan 0.000 0.440 32 L N -0.641 120.565 121.223 -0.028 0.000 2.640 32 L HA 0.181 4.520 4.340 -0.001 0.000 0.230 32 L C 0.817 177.698 176.870 0.018 0.000 1.123 32 L CA 0.463 55.323 54.840 0.033 0.000 0.900 32 L CB -0.679 41.434 42.059 0.090 0.000 1.146 32 L HN 0.309 nan 8.230 nan 0.000 0.484 33 Q N 0.324 120.118 119.800 -0.011 0.000 2.255 33 Q HA 0.229 4.569 4.340 -0.001 0.000 0.280 33 Q C 1.232 177.233 176.000 0.003 0.000 1.068 33 Q CA 0.984 56.777 55.803 -0.017 0.000 0.911 33 Q CB 0.336 29.055 28.738 -0.031 0.000 1.157 33 Q HN 0.492 nan 8.270 nan 0.000 0.380 34 G N 3.254 112.051 108.800 -0.005 0.000 2.189 34 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.267 34 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.267 34 G C -0.149 174.858 174.900 0.178 0.000 0.975 34 G CA 0.144 45.287 45.100 0.071 0.000 0.644 34 G HN 0.501 nan 8.290 nan 0.000 0.537 35 K N 0.505 120.972 120.400 0.111 0.000 2.295 35 K HA 0.388 4.707 4.320 -0.001 0.000 0.270 35 K C 0.432 177.125 176.600 0.155 0.000 1.011 35 K CA -0.038 56.314 56.287 0.109 0.000 0.953 35 K CB 0.826 33.369 32.500 0.070 0.000 0.956 35 K HN 0.322 nan 8.250 nan 0.000 0.477 36 K N 1.484 121.950 120.400 0.110 0.000 2.281 36 K HA 0.329 4.648 4.320 -0.001 0.000 0.272 36 K C -0.792 175.848 176.600 0.067 0.000 1.048 36 K CA -0.479 55.865 56.287 0.095 0.000 0.898 36 K CB 1.184 33.687 32.500 0.004 0.000 1.128 36 K HN 0.161 nan 8.250 nan 0.000 0.460 37 V N 4.828 124.796 119.914 0.090 0.000 2.588 37 V HA 0.411 4.530 4.120 -0.001 0.000 0.304 37 V C -0.186 175.959 176.094 0.085 0.000 1.042 37 V CA -0.922 61.423 62.300 0.075 0.000 0.877 37 V CB 1.697 33.569 31.823 0.082 0.000 0.996 37 V HN 0.651 nan 8.190 nan 0.000 0.425 38 I N 4.287 124.903 120.570 0.076 0.000 2.365 38 I HA 0.444 4.613 4.170 -0.001 0.000 0.291 38 I C -0.576 175.618 176.117 0.128 0.000 1.004 38 I CA -0.483 60.896 61.300 0.133 0.000 1.311 38 I CB 1.751 39.835 38.000 0.139 0.000 1.401 38 I HN 0.332 nan 8.210 nan 0.000 0.491 39 V N 4.785 124.790 119.914 0.151 0.000 2.444 39 V HA 0.357 4.476 4.120 -0.001 0.000 0.294 39 V C 0.270 176.422 176.094 0.096 0.000 1.022 39 V CA -0.680 61.678 62.300 0.096 0.000 0.850 39 V CB 1.522 33.386 31.823 0.068 0.000 0.992 39 V HN 0.846 nan 8.190 nan 0.000 0.426 40 T N 0.570 115.165 114.554 0.068 0.000 2.927 40 T HA 0.606 4.955 4.350 -0.001 0.000 0.281 40 T C 0.974 175.724 174.700 0.084 0.000 0.998 40 T CA 0.213 62.342 62.100 0.048 0.000 1.019 40 T CB 1.477 70.422 68.868 0.128 0.000 1.061 40 T HN 2.007 nan 8.240 nan 0.000 0.518 41 G N 0.223 109.073 108.800 0.085 0.000 2.366 41 G HA2 0.008 3.968 3.960 -0.001 0.000 0.299 41 G HA3 0.008 3.968 3.960 -0.001 0.000 0.299 41 G C 0.581 175.500 174.900 0.033 0.000 1.020 41 G CA 0.087 45.244 45.100 0.096 0.000 1.026 41 G HN 1.542 nan 8.290 nan 0.000 0.512 42 A N -0.332 122.490 122.820 0.003 0.000 2.430 42 A HA 0.590 4.909 4.320 -0.001 0.000 0.243 42 A C 2.164 179.710 177.584 -0.065 0.000 1.254 42 A CA 1.333 53.352 52.037 -0.029 0.000 0.914 42 A CB -0.083 18.914 19.000 -0.004 0.000 0.998 42 A HN 1.523 nan 8.150 nan 0.000 0.515 43 S N 0.465 116.135 115.700 -0.051 0.000 2.461 43 S HA 0.054 4.523 4.470 -0.001 0.000 0.228 43 S C 0.822 175.378 174.600 -0.073 0.000 1.005 43 S CA 0.738 58.899 58.200 -0.065 0.000 0.942 43 S CB -0.273 62.892 63.200 -0.059 0.000 0.776 43 S HN 0.737 nan 8.310 nan 0.000 0.514 44 K N -1.311 119.051 120.400 -0.065 0.000 2.499 44 K HA 0.605 4.924 4.320 -0.001 0.000 0.284 44 K C 0.628 177.196 176.600 -0.052 0.000 1.039 44 K CA -0.653 55.598 56.287 -0.060 0.000 0.873 44 K CB 0.218 32.698 32.500 -0.032 0.000 1.545 44 K HN 0.340 nan 8.250 nan 0.000 0.402 45 G N 0.905 109.682 108.800 -0.037 0.000 2.582 45 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.288 45 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.288 45 G C 0.782 175.663 174.900 -0.031 0.000 1.247 45 G CA 0.565 45.654 45.100 -0.019 0.000 0.972 45 G HN 0.661 nan 8.290 nan 0.000 0.557 46 I N 1.706 122.272 120.570 -0.007 0.000 2.286 46 I HA -0.044 4.125 4.170 -0.001 0.000 0.248 46 I C 3.087 179.188 176.117 -0.027 0.000 1.115 46 I CA 1.906 63.201 61.300 -0.009 0.000 1.392 46 I CB -0.712 37.294 38.000 0.011 0.000 1.065 46 I HN 0.659 nan 8.210 nan 0.000 0.418 47 G N 0.620 109.406 108.800 -0.024 0.000 2.446 47 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 47 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 47 G C 1.766 176.607 174.900 -0.097 0.000 1.168 47 G CA 0.902 45.983 45.100 -0.032 0.000 0.771 47 G HN 0.291 nan 8.290 nan 0.000 0.551 48 R N 0.176 120.577 120.500 -0.165 0.000 2.091 48 R HA -0.095 4.244 4.340 -0.001 0.000 0.238 48 R C 2.433 178.423 176.300 -0.518 0.000 1.136 48 R CA 1.604 57.481 56.100 -0.372 0.000 0.959 48 R CB -0.158 29.917 30.300 -0.374 0.000 0.856 48 R HN 0.223 nan 8.270 nan 0.000 0.437 49 E N 0.394 120.431 120.200 -0.271 0.000 2.110 49 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 49 E C 2.009 178.587 176.600 -0.036 0.000 0.988 49 E CA 1.363 57.672 56.400 -0.152 0.000 0.804 49 E CB -0.199 29.480 29.700 -0.036 0.000 0.745 49 E HN 0.495 nan 8.360 nan 0.000 0.458 50 M N 0.158 119.759 119.600 0.002 0.000 2.117 50 M HA -0.121 4.358 4.480 -0.001 0.000 0.262 50 M C 2.409 178.756 176.300 0.078 0.000 1.065 50 M CA 1.479 56.826 55.300 0.078 0.000 1.114 50 M CB -0.364 32.255 32.600 0.032 0.000 1.361 50 M HN 0.069 nan 8.290 nan 0.000 0.408 51 A N 0.079 122.898 122.820 -0.002 0.000 1.892 51 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 51 A C 1.865 179.552 177.584 0.171 0.000 1.188 51 A CA 1.681 53.746 52.037 0.047 0.000 0.631 51 A CB -1.115 17.870 19.000 -0.025 0.000 0.822 51 A HN 0.449 nan 8.150 nan 0.000 0.447 52 Y N -0.219 120.094 120.300 0.022 0.000 2.181 52 Y HA -0.188 4.361 4.550 -0.002 0.000 0.288 52 Y C 2.665 178.540 175.900 -0.042 0.000 1.146 52 Y CA 1.041 59.126 58.100 -0.025 0.000 1.164 52 Y CB -1.248 37.184 38.460 -0.046 0.000 0.982 52 Y HN 0.466 nan 8.280 nan 0.000 0.515 53 H N -0.296 118.884 119.070 0.184 0.000 2.321 53 H HA -0.119 4.437 4.556 -0.001 0.000 0.300 53 H C 2.455 177.839 175.328 0.093 0.000 1.087 53 H CA 1.616 57.729 56.048 0.109 0.000 1.319 53 H CB -0.583 29.219 29.762 0.067 0.000 1.379 53 H HN 0.288 nan 8.280 nan 0.000 0.501 54 L N 0.090 121.445 121.223 0.220 0.000 2.042 54 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 54 L C 2.924 179.855 176.870 0.101 0.000 1.076 54 L CA 1.053 55.980 54.840 0.145 0.000 0.749 54 L CB -0.526 41.605 42.059 0.121 0.000 0.893 54 L HN 0.205 nan 8.230 nan 0.000 0.432 55 A N 0.122 123.003 122.820 0.101 0.000 1.883 55 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 55 A C 2.330 179.919 177.584 0.009 0.000 1.186 55 A CA 1.825 53.888 52.037 0.044 0.000 0.624 55 A CB -0.411 18.617 19.000 0.046 0.000 0.822 55 A HN 0.336 nan 8.150 nan 0.000 0.444 56 K N -1.011 119.408 120.400 0.031 0.000 2.147 56 K HA -0.046 4.274 4.320 -0.001 0.000 0.205 56 K C 1.727 178.347 176.600 0.033 0.000 1.049 56 K CA 1.575 57.874 56.287 0.021 0.000 0.936 56 K CB -0.250 32.284 32.500 0.056 0.000 0.722 56 K HN 0.526 nan 8.250 nan 0.000 0.446 57 M N -0.437 119.199 119.600 0.061 0.000 2.618 57 M HA 0.049 4.528 4.480 -0.001 0.000 0.240 57 M C 0.716 177.018 176.300 0.003 0.000 1.123 57 M CA 0.612 55.938 55.300 0.044 0.000 1.060 57 M CB 0.526 33.175 32.600 0.082 0.000 1.535 57 M HN 0.379 nan 8.290 nan 0.000 0.507 58 G N 1.101 109.892 108.800 -0.016 0.000 2.160 58 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.244 58 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.244 58 G C 0.100 174.944 174.900 -0.093 0.000 1.022 58 G CA 0.043 45.106 45.100 -0.062 0.000 0.741 58 G HN 0.688 nan 8.290 nan 0.000 0.508 59 A N 0.145 122.938 122.820 -0.045 0.000 2.332 59 A HA 0.634 4.953 4.320 -0.001 0.000 0.258 59 A C 0.538 178.066 177.584 -0.094 0.000 1.087 59 A CA -0.394 51.626 52.037 -0.028 0.000 0.802 59 A CB 0.283 19.313 19.000 0.051 0.000 1.042 59 A HN 0.488 nan 8.150 nan 0.000 0.489 60 H N 0.117 119.213 119.070 0.044 0.000 2.646 60 H HA 0.402 4.957 4.556 -0.001 0.000 0.325 60 H C -0.667 174.703 175.328 0.070 0.000 1.075 60 H CA 0.170 56.252 56.048 0.057 0.000 1.421 60 H CB 0.876 30.667 29.762 0.049 0.000 1.461 60 H HN 0.315 nan 8.280 nan 0.000 0.525 61 V N 4.219 124.247 119.914 0.192 0.000 2.656 61 V HA 0.239 4.359 4.120 -0.001 0.000 0.307 61 V C -0.059 176.152 176.094 0.195 0.000 1.051 61 V CA -0.847 61.552 62.300 0.165 0.000 0.893 61 V CB 2.322 34.227 31.823 0.136 0.000 0.999 61 V HN 0.433 nan 8.190 nan 0.000 0.426 62 V N 4.785 124.812 119.914 0.187 0.000 2.444 62 V HA 0.578 4.697 4.120 -0.001 0.000 0.294 62 V C -0.203 176.064 176.094 0.289 0.000 1.022 62 V CA -0.596 61.846 62.300 0.236 0.000 0.850 62 V CB 1.948 33.864 31.823 0.155 0.000 0.992 62 V HN 0.779 nan 8.190 nan 0.000 0.426 63 V N 2.009 122.102 119.914 0.298 0.000 2.630 63 V HA 0.958 5.077 4.120 -0.001 0.000 0.305 63 V C -0.248 175.993 176.094 0.244 0.000 1.046 63 V CA -0.244 62.199 62.300 0.238 0.000 0.934 63 V CB 1.816 33.737 31.823 0.165 0.000 1.003 63 V HN 0.847 nan 8.190 nan 0.000 0.451 64 T N 1.572 116.173 114.554 0.078 0.000 2.883 64 T HA 0.914 5.263 4.350 -0.001 0.000 0.301 64 T C -0.598 174.058 174.700 -0.072 0.000 1.158 64 T CA 0.383 62.449 62.100 -0.056 0.000 1.007 64 T CB 1.656 70.187 68.868 -0.561 0.000 1.186 64 T HN 2.339 nan 8.240 nan 0.000 0.499 65 A N 2.171 124.949 122.820 -0.072 0.000 2.361 65 A HA 0.541 4.860 4.320 -0.001 0.000 0.297 65 A C 0.230 177.752 177.584 -0.104 0.000 1.036 65 A CA -0.497 51.492 52.037 -0.081 0.000 0.589 65 A CB 0.227 19.197 19.000 -0.049 0.000 1.418 65 A HN 0.777 nan 8.150 nan 0.000 0.539 66 R N 0.209 120.645 120.500 -0.106 0.000 2.127 66 R HA 0.109 4.449 4.340 -0.001 0.000 0.217 66 R C 0.892 177.135 176.300 -0.095 0.000 1.074 66 R CA 1.128 57.152 56.100 -0.126 0.000 0.991 66 R CB 0.029 30.266 30.300 -0.106 0.000 0.895 66 R HN 0.533 nan 8.270 nan 0.000 0.450 67 S N 1.791 117.440 115.700 -0.085 0.000 2.700 67 S HA 0.040 4.510 4.470 -0.001 0.000 0.321 67 S C 1.121 175.634 174.600 -0.144 0.000 1.161 67 S CA -0.281 57.864 58.200 -0.091 0.000 1.078 67 S CB 0.335 63.489 63.200 -0.078 0.000 1.302 67 S HN 0.217 nan 8.310 nan 0.000 0.540 68 K N 3.455 123.778 120.400 -0.128 0.000 2.044 68 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 68 K C 1.371 177.776 176.600 -0.326 0.000 1.049 68 K CA 1.665 57.832 56.287 -0.201 0.000 0.927 68 K CB -0.088 32.401 32.500 -0.019 0.000 0.713 68 K HN 0.532 nan 8.250 nan 0.000 0.443 69 E N 0.035 120.134 120.200 -0.169 0.000 2.072 69 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 69 E C 2.156 178.666 176.600 -0.150 0.000 0.985 69 E CA 1.896 58.215 56.400 -0.134 0.000 0.801 69 E CB -0.460 29.200 29.700 -0.067 0.000 0.750 69 E HN 0.647 nan 8.360 nan 0.000 0.452 70 T N -0.639 113.831 114.554 -0.139 0.000 2.904 70 T HA -0.010 4.340 4.350 -0.001 0.000 0.267 70 T C 2.249 176.862 174.700 -0.145 0.000 1.059 70 T CA 0.497 62.532 62.100 -0.108 0.000 1.137 70 T CB -0.433 68.389 68.868 -0.077 0.000 0.879 70 T HN 0.021 nan 8.240 nan 0.000 0.467 71 L N 1.510 122.578 121.223 -0.259 0.000 2.042 71 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 71 L C 3.152 179.817 176.870 -0.342 0.000 1.076 71 L CA 1.980 56.628 54.840 -0.320 0.000 0.749 71 L CB -0.692 41.083 42.059 -0.472 0.000 0.893 71 L HN 0.474 nan 8.230 nan 0.000 0.432 72 Q N 0.040 119.535 119.800 -0.509 0.000 2.124 72 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 72 Q C 1.957 177.959 176.000 0.004 0.000 0.977 72 Q CA 1.435 57.148 55.803 -0.150 0.000 0.850 72 Q CB -0.360 28.347 28.738 -0.052 0.000 0.901 72 Q HN 0.362 nan 8.270 nan 0.000 0.429 73 K N 0.572 120.959 120.400 -0.022 0.000 2.057 73 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 73 K C 2.149 178.820 176.600 0.119 0.000 1.049 73 K CA 1.425 57.734 56.287 0.037 0.000 0.931 73 K CB -0.156 32.349 32.500 0.010 0.000 0.714 73 K HN 0.069 nan 8.250 nan 0.000 0.440 74 V N 1.146 121.133 119.914 0.122 0.000 2.295 74 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 74 V C 2.311 178.576 176.094 0.284 0.000 1.049 74 V CA 1.495 63.948 62.300 0.254 0.000 1.024 74 V CB -0.336 31.542 31.823 0.092 0.000 0.648 74 V HN 0.084 nan 8.190 nan 0.000 0.447 75 V N -0.400 119.625 119.914 0.186 0.000 2.287 75 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 75 V C 2.700 178.870 176.094 0.126 0.000 1.053 75 V CA 2.475 64.878 62.300 0.172 0.000 1.027 75 V CB -0.699 31.254 31.823 0.217 0.000 0.646 75 V HN 0.627 nan 8.190 nan 0.000 0.447 76 S N -1.421 114.350 115.700 0.120 0.000 2.370 76 S HA -0.298 4.171 4.470 -0.001 0.000 0.226 76 S C 2.105 176.756 174.600 0.085 0.000 1.033 76 S CA 1.946 60.196 58.200 0.084 0.000 1.011 76 S CB -0.537 62.709 63.200 0.077 0.000 0.852 76 S HN 0.776 nan 8.310 nan 0.000 0.457 77 H N -0.593 118.480 119.070 0.005 0.000 2.389 77 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 77 H C 2.286 177.550 175.328 -0.108 0.000 1.081 77 H CA 1.580 57.566 56.048 -0.105 0.000 1.345 77 H CB -0.264 29.352 29.762 -0.243 0.000 1.393 77 H HN 0.501 nan 8.280 nan 0.000 0.520 78 C N 0.663 119.979 119.300 0.026 0.000 2.429 78 C HA -0.140 4.319 4.460 -0.001 0.000 0.277 78 C C 2.991 177.938 174.990 -0.071 0.000 1.262 78 C CA 0.622 59.644 59.018 0.007 0.000 1.733 78 C CB -1.038 26.780 27.740 0.131 0.000 2.010 78 C HN 0.493 nan 8.230 nan 0.000 0.483 79 L N 0.354 121.548 121.223 -0.048 0.000 2.017 79 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 79 L C 2.669 179.482 176.870 -0.095 0.000 1.073 79 L CA 1.585 56.388 54.840 -0.062 0.000 0.745 79 L CB -0.883 41.151 42.059 -0.041 0.000 0.894 79 L HN 0.432 nan 8.230 nan 0.000 0.432 80 E N 0.301 120.426 120.200 -0.125 0.000 2.097 80 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 80 E C 2.276 178.751 176.600 -0.210 0.000 1.000 80 E CA 1.240 57.546 56.400 -0.156 0.000 0.804 80 E CB -0.170 29.426 29.700 -0.174 0.000 0.740 80 E HN 0.476 nan 8.360 nan 0.000 0.454 81 L N -0.853 120.185 121.223 -0.309 0.000 2.376 81 L HA -0.021 4.318 4.340 -0.001 0.000 0.219 81 L C 1.351 178.134 176.870 -0.145 0.000 1.133 81 L CA 0.694 55.368 54.840 -0.277 0.000 0.816 81 L CB 0.074 41.919 42.059 -0.358 0.000 0.933 81 L HN 0.358 nan 8.230 nan 0.000 0.449 82 G N -0.576 108.154 108.800 -0.116 0.000 2.141 82 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.164 82 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.164 82 G C 0.275 175.129 174.900 -0.076 0.000 1.009 82 G CA -0.277 44.774 45.100 -0.082 0.000 0.677 82 G HN 0.417 nan 8.290 nan 0.000 0.508 83 A N 0.159 122.936 122.820 -0.073 0.000 2.531 83 A HA 0.719 5.038 4.320 -0.001 0.000 0.236 83 A C 1.853 179.365 177.584 -0.119 0.000 1.062 83 A CA 1.089 53.083 52.037 -0.073 0.000 0.760 83 A CB 0.345 19.326 19.000 -0.032 0.000 0.995 83 A HN 1.853 nan 8.150 nan 0.000 0.501 84 A N 2.155 124.839 122.820 -0.227 0.000 1.908 84 A HA 0.236 4.555 4.320 -0.001 0.000 0.218 84 A C 1.301 178.762 177.584 -0.204 0.000 1.181 84 A CA 1.992 53.808 52.037 -0.368 0.000 0.627 84 A CB -0.598 17.836 19.000 -0.943 0.000 0.818 84 A HN 2.178 nan 8.150 nan 0.000 0.445 85 S N -3.715 111.929 115.700 -0.094 0.000 2.565 85 S HA 0.714 5.183 4.470 -0.001 0.000 0.269 85 S C -0.872 173.764 174.600 0.061 0.000 1.153 85 S CA -0.110 58.140 58.200 0.083 0.000 0.835 85 S CB 1.265 64.673 63.200 0.346 0.000 1.122 85 S HN 1.703 nan 8.310 nan 0.000 0.462 86 A N 1.785 124.564 122.820 -0.067 0.000 2.459 86 A HA 0.811 5.130 4.320 -0.001 0.000 0.296 86 A C -1.243 176.188 177.584 -0.255 0.000 1.039 86 A CA -0.610 51.407 52.037 -0.033 0.000 0.698 86 A CB 1.081 20.088 19.000 0.013 0.000 1.261 86 A HN 0.881 nan 8.150 nan 0.000 0.405 87 H N 0.465 119.611 119.070 0.126 0.000 2.980 87 H HA 0.553 5.109 4.556 -0.001 0.000 0.367 87 H C -1.546 173.896 175.328 0.189 0.000 1.206 87 H CA -0.154 55.956 56.048 0.103 0.000 1.126 87 H CB 2.197 31.977 29.762 0.030 0.000 1.838 87 H HN 0.824 nan 8.280 nan 0.000 0.552 88 Y N -0.300 120.145 120.300 0.241 0.000 2.524 88 Y HA 0.732 5.281 4.550 -0.001 0.000 0.344 88 Y C -1.294 174.749 175.900 0.237 0.000 1.012 88 Y CA -1.186 57.041 58.100 0.212 0.000 1.068 88 Y CB 1.272 39.815 38.460 0.138 0.000 1.249 88 Y HN 0.400 nan 8.280 nan 0.000 0.468 89 I N 3.198 124.013 120.570 0.408 0.000 2.468 89 I HA 0.631 4.800 4.170 -0.001 0.000 0.285 89 I C -0.653 175.738 176.117 0.458 0.000 1.039 89 I CA -1.124 60.401 61.300 0.375 0.000 1.074 89 I CB 1.903 40.204 38.000 0.502 0.000 1.228 89 I HN 0.936 nan 8.210 nan 0.000 0.436 90 A N 4.629 127.695 122.820 0.409 0.000 2.309 90 A HA 0.947 5.266 4.320 -0.001 0.000 0.298 90 A C 0.196 177.688 177.584 -0.154 0.000 1.165 90 A CA -0.066 52.075 52.037 0.172 0.000 0.821 90 A CB 0.826 19.922 19.000 0.161 0.000 1.102 90 A HN 0.928 nan 8.150 nan 0.000 0.500 91 G N -0.534 107.947 108.800 -0.532 0.000 2.356 91 G HA2 0.490 4.449 3.960 -0.001 0.000 0.294 91 G HA3 0.490 4.449 3.960 -0.001 0.000 0.294 91 G C -0.803 173.561 174.900 -0.892 0.000 1.423 91 G CA 0.169 44.511 45.100 -1.265 0.000 0.806 91 G HN 1.019 nan 8.290 nan 0.000 0.527 92 T N 0.488 114.612 114.554 -0.717 0.000 2.799 92 T HA 0.441 4.790 4.350 -0.001 0.000 0.286 92 T C 1.315 175.936 174.700 -0.133 0.000 0.973 92 T CA -0.582 61.333 62.100 -0.308 0.000 1.035 92 T CB 0.699 69.468 68.868 -0.165 0.000 0.932 92 T HN 0.325 nan 8.240 nan 0.000 0.469 93 M N 3.456 123.023 119.600 -0.054 0.000 2.628 93 M HA 0.114 4.594 4.480 -0.001 0.000 0.232 93 M C 1.449 177.810 176.300 0.103 0.000 1.128 93 M CA 0.601 55.925 55.300 0.040 0.000 1.040 93 M CB -0.761 31.718 32.600 -0.202 0.000 1.608 93 M HN 0.755 nan 8.290 nan 0.000 0.507 94 E N 0.072 120.312 120.200 0.068 0.000 2.274 94 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 94 E C 0.467 177.113 176.600 0.076 0.000 0.996 94 E CA 0.456 56.900 56.400 0.072 0.000 0.840 94 E CB 0.101 29.831 29.700 0.049 0.000 0.772 94 E HN 0.288 nan 8.360 nan 0.000 0.491 95 D N 0.349 120.804 120.400 0.091 0.000 2.396 95 D HA 0.039 4.678 4.640 -0.001 0.000 0.225 95 D C 0.835 177.230 176.300 0.159 0.000 1.121 95 D CA -0.160 53.909 54.000 0.116 0.000 0.853 95 D CB 0.809 41.679 40.800 0.116 0.000 1.043 95 D HN -0.135 nan 8.370 nan 0.000 0.500 96 M N 2.128 121.791 119.600 0.106 0.000 2.296 96 M HA -0.089 4.390 4.480 -0.001 0.000 0.265 96 M C 1.708 178.056 176.300 0.080 0.000 1.064 96 M CA 0.913 56.264 55.300 0.085 0.000 1.109 96 M CB -1.040 31.590 32.600 0.050 0.000 1.396 96 M HN 0.296 nan 8.290 nan 0.000 0.430 97 T N 0.609 115.218 114.554 0.093 0.000 2.777 97 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 97 T C 1.546 176.312 174.700 0.109 0.000 1.040 97 T CA 1.070 63.220 62.100 0.083 0.000 1.141 97 T CB -0.459 68.459 68.868 0.082 0.000 0.868 97 T HN 0.321 nan 8.240 nan 0.000 0.444 98 F N 2.595 122.567 119.950 0.037 0.000 2.095 98 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 98 F C 2.439 178.293 175.800 0.091 0.000 1.104 98 F CA 0.999 59.030 58.000 0.050 0.000 1.232 98 F CB -0.835 38.176 39.000 0.018 0.000 0.987 98 F HN 0.143 nan 8.300 nan 0.000 0.475 99 A N 0.027 122.812 122.820 -0.059 0.000 1.892 99 A HA -0.299 4.020 4.320 -0.001 0.000 0.218 99 A C 2.239 179.775 177.584 -0.079 0.000 1.188 99 A CA 2.076 54.053 52.037 -0.100 0.000 0.631 99 A CB -1.227 17.803 19.000 0.049 0.000 0.822 99 A HN 0.606 nan 8.150 nan 0.000 0.447 100 E N -0.566 119.607 120.200 -0.044 0.000 2.031 100 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 100 E C 2.251 178.800 176.600 -0.084 0.000 0.994 100 E CA 1.541 57.916 56.400 -0.042 0.000 0.800 100 E CB -0.180 29.511 29.700 -0.015 0.000 0.752 100 E HN 0.755 nan 8.360 nan 0.000 0.447 101 Q N -0.576 119.167 119.800 -0.095 0.000 2.124 101 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 101 Q C 2.036 177.933 176.000 -0.172 0.000 0.977 101 Q CA 1.338 57.080 55.803 -0.103 0.000 0.850 101 Q CB -0.237 28.477 28.738 -0.040 0.000 0.901 101 Q HN 0.353 nan 8.270 nan 0.000 0.429 102 F N 0.759 120.434 119.950 -0.458 0.000 2.095 102 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 102 F C 1.892 177.537 175.800 -0.258 0.000 1.104 102 F CA 1.184 58.888 58.000 -0.493 0.000 1.232 102 F CB -0.399 38.076 39.000 -0.875 0.000 0.987 102 F HN -0.207 nan 8.300 nan 0.000 0.475 103 V N 0.883 120.496 119.914 -0.501 0.000 2.343 103 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 103 V C 2.841 178.712 176.094 -0.373 0.000 1.051 103 V CA 1.769 63.769 62.300 -0.499 0.000 1.036 103 V CB -1.655 30.052 31.823 -0.193 0.000 0.654 103 V HN 0.528 nan 8.190 nan 0.000 0.451 104 A N -0.720 121.949 122.820 -0.251 0.000 1.908 104 A HA -0.339 3.981 4.320 -0.001 0.000 0.218 104 A C 2.255 179.713 177.584 -0.211 0.000 1.181 104 A CA 2.358 54.284 52.037 -0.185 0.000 0.627 104 A CB -0.550 18.375 19.000 -0.125 0.000 0.818 104 A HN 0.611 nan 8.150 nan 0.000 0.445 105 Q N -0.812 118.840 119.800 -0.247 0.000 2.046 105 Q HA -0.048 4.291 4.340 -0.001 0.000 0.200 105 Q C 2.219 178.049 176.000 -0.284 0.000 0.975 105 Q CA 1.439 57.109 55.803 -0.223 0.000 0.836 105 Q CB -0.348 28.290 28.738 -0.167 0.000 0.896 105 Q HN 0.597 nan 8.270 nan 0.000 0.428 106 A N 0.453 123.005 122.820 -0.447 0.000 1.908 106 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 106 A C 2.266 179.682 177.584 -0.281 0.000 1.181 106 A CA 1.690 53.470 52.037 -0.428 0.000 0.627 106 A CB -1.449 17.108 19.000 -0.739 0.000 0.818 106 A HN 0.606 nan 8.150 nan 0.000 0.445 107 G N -0.410 108.230 108.800 -0.267 0.000 2.440 107 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 107 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 107 G C 1.692 176.494 174.900 -0.163 0.000 1.154 107 G CA 1.224 46.212 45.100 -0.185 0.000 0.767 107 G HN 0.590 nan 8.290 nan 0.000 0.552 108 K N -0.674 119.624 120.400 -0.169 0.000 2.097 108 K HA 0.078 4.397 4.320 -0.001 0.000 0.205 108 K C 2.338 178.837 176.600 -0.169 0.000 1.050 108 K CA 0.374 56.571 56.287 -0.149 0.000 0.938 108 K CB -0.205 32.213 32.500 -0.137 0.000 0.718 108 K HN 0.126 nan 8.250 nan 0.000 0.442 109 L N 0.593 121.689 121.223 -0.212 0.000 2.131 109 L HA -0.084 4.255 4.340 -0.001 0.000 0.210 109 L C 1.935 178.690 176.870 -0.192 0.000 1.092 109 L CA 1.777 56.452 54.840 -0.276 0.000 0.759 109 L CB -0.303 41.535 42.059 -0.368 0.000 0.903 109 L HN 0.259 nan 8.230 nan 0.000 0.435 110 M N -2.413 117.087 119.600 -0.167 0.000 2.421 110 M HA 0.270 4.749 4.480 -0.001 0.000 0.258 110 M C 1.116 177.277 176.300 -0.232 0.000 1.122 110 M CA 0.664 55.846 55.300 -0.196 0.000 1.078 110 M CB 0.463 32.982 32.600 -0.135 0.000 1.380 110 M HN 0.297 nan 8.290 nan 0.000 0.499 111 G N 1.881 110.581 108.800 -0.168 0.000 2.212 111 G HA2 0.015 3.975 3.960 -0.001 0.000 0.255 111 G HA3 0.015 3.975 3.960 -0.001 0.000 0.255 111 G C 0.248 175.076 174.900 -0.120 0.000 1.062 111 G CA 0.098 45.115 45.100 -0.138 0.000 0.815 111 G HN 0.868 nan 8.290 nan 0.000 0.497 112 G N -1.839 106.892 108.800 -0.115 0.000 2.334 112 G HA2 0.514 4.473 3.960 -0.001 0.000 0.315 112 G HA3 0.514 4.473 3.960 -0.001 0.000 0.315 112 G C -1.437 173.413 174.900 -0.084 0.000 1.284 112 G CA -0.083 44.963 45.100 -0.090 0.000 0.985 112 G HN 1.744 nan 8.290 nan 0.000 0.504 113 L N -0.081 121.106 121.223 -0.059 0.000 2.543 113 L HA 0.711 5.050 4.340 -0.001 0.000 0.265 113 L C -0.250 176.609 176.870 -0.019 0.000 0.945 113 L CA -0.458 54.357 54.840 -0.042 0.000 0.869 113 L CB 2.027 44.055 42.059 -0.053 0.000 1.294 113 L HN 0.645 nan 8.230 nan 0.000 0.405 114 D N 3.703 124.103 120.400 0.001 0.000 2.431 114 D HA 0.205 4.844 4.640 -0.001 0.000 0.227 114 D C -0.031 176.281 176.300 0.020 0.000 1.030 114 D CA 0.647 54.654 54.000 0.012 0.000 0.897 114 D CB 0.904 41.719 40.800 0.025 0.000 1.058 114 D HN 0.426 nan 8.370 nan 0.000 0.500 115 M N 1.284 120.898 119.600 0.024 0.000 2.324 115 M HA 0.304 4.783 4.480 -0.001 0.000 0.288 115 M C -2.169 174.145 176.300 0.022 0.000 1.097 115 M CA -0.781 54.534 55.300 0.026 0.000 0.928 115 M CB 2.700 35.320 32.600 0.034 0.000 1.648 115 M HN -0.184 nan 8.290 nan 0.000 0.460 116 L N 6.906 128.137 121.223 0.014 0.000 2.295 116 L HA 0.598 4.937 4.340 -0.001 0.000 0.281 116 L C -1.565 175.290 176.870 -0.025 0.000 1.018 116 L CA -0.047 54.799 54.840 0.009 0.000 0.841 116 L CB 0.970 43.038 42.059 0.016 0.000 1.218 116 L HN 0.665 nan 8.230 nan 0.000 0.424 117 I N 6.491 127.051 120.570 -0.017 0.000 2.307 117 I HA 0.262 4.431 4.170 -0.001 0.000 0.289 117 I C -0.636 175.421 176.117 -0.101 0.000 1.021 117 I CA -0.352 60.916 61.300 -0.052 0.000 1.224 117 I CB 0.826 38.816 38.000 -0.016 0.000 1.376 117 I HN 0.448 nan 8.210 nan 0.000 0.470 118 L N 7.047 128.129 121.223 -0.235 0.000 2.262 118 L HA 0.384 4.723 4.340 -0.001 0.000 0.288 118 L C 0.913 177.555 176.870 -0.381 0.000 1.035 118 L CA -0.064 54.461 54.840 -0.526 0.000 0.820 118 L CB 0.624 42.056 42.059 -1.045 0.000 1.204 118 L HN 0.669 nan 8.230 nan 0.000 0.424 119 N N 1.466 120.062 118.700 -0.173 0.000 2.218 119 N HA -0.048 4.691 4.740 -0.001 0.000 0.224 119 N C 0.339 175.920 175.510 0.119 0.000 1.248 119 N CA -0.267 52.801 53.050 0.030 0.000 0.875 119 N CB 0.568 39.072 38.487 0.029 0.000 1.165 119 N HN 0.788 nan 8.380 nan 0.000 0.485 120 H N 1.425 120.583 119.070 0.147 0.000 2.790 120 H HA 0.437 4.992 4.556 -0.001 0.000 0.358 120 H C 0.549 176.029 175.328 0.255 0.000 1.103 120 H CA -0.074 56.076 56.048 0.169 0.000 1.426 120 H CB 0.506 30.339 29.762 0.117 0.000 1.424 120 H HN 0.169 nan 8.280 nan 0.000 0.599 121 I N -1.381 119.330 120.570 0.236 0.000 2.994 121 I HA 0.452 4.621 4.170 -0.001 0.000 0.306 121 I C -0.183 176.061 176.117 0.211 0.000 1.195 121 I CA -1.301 60.112 61.300 0.190 0.000 1.001 121 I CB 2.403 40.528 38.000 0.208 0.000 1.244 121 I HN 0.686 nan 8.210 nan 0.000 0.437 122 T N 1.597 116.265 114.554 0.190 0.000 2.868 122 T HA 0.216 4.565 4.350 -0.001 0.000 0.292 122 T C 0.259 175.065 174.700 0.175 0.000 1.028 122 T CA -0.197 62.005 62.100 0.170 0.000 1.059 122 T CB 0.133 69.093 68.868 0.153 0.000 0.991 122 T HN 0.649 nan 8.240 nan 0.000 0.531 123 N N 2.499 121.287 118.700 0.147 0.000 2.365 123 N HA 0.112 4.851 4.740 -0.001 0.000 0.265 123 N C -0.381 175.225 175.510 0.160 0.000 1.288 123 N CA 0.552 53.674 53.050 0.119 0.000 0.869 123 N CB 0.448 38.984 38.487 0.081 0.000 1.071 123 N HN 0.588 nan 8.380 nan 0.000 0.480 124 T N 0.206 114.825 114.554 0.109 0.000 2.881 124 T HA 0.648 4.997 4.350 -0.001 0.000 0.290 124 T C -0.633 174.060 174.700 -0.012 0.000 1.000 124 T CA -0.695 61.462 62.100 0.095 0.000 0.978 124 T CB 0.352 69.285 68.868 0.108 0.000 0.997 124 T HN 0.417 nan 8.240 nan 0.000 0.443 125 S N 4.188 119.872 115.700 -0.027 0.000 2.671 125 S HA 0.709 5.178 4.470 -0.001 0.000 0.299 125 S C -0.541 174.042 174.600 -0.028 0.000 1.116 125 S CA -1.125 57.051 58.200 -0.040 0.000 0.912 125 S CB 0.977 64.157 63.200 -0.033 0.000 1.130 125 S HN 0.743 nan 8.310 nan 0.000 0.501 126 L N 1.979 123.187 121.223 -0.025 0.000 2.342 126 L HA 0.441 4.780 4.340 -0.001 0.000 0.285 126 L C -0.342 176.542 176.870 0.023 0.000 1.095 126 L CA -0.079 54.760 54.840 -0.002 0.000 0.843 126 L CB -0.692 41.361 42.059 -0.009 0.000 1.201 126 L HN 0.697 nan 8.230 nan 0.000 0.445 127 N N 2.457 121.191 118.700 0.057 0.000 2.331 127 N HA 0.463 5.202 4.740 -0.001 0.000 0.280 127 N C -1.011 174.585 175.510 0.145 0.000 1.155 127 N CA -0.814 52.287 53.050 0.086 0.000 0.822 127 N CB 2.136 40.684 38.487 0.101 0.000 1.619 127 N HN 0.329 nan 8.380 nan 0.000 0.476 128 L N 1.520 122.829 121.223 0.144 0.000 2.483 128 L HA 0.157 4.496 4.340 -0.001 0.000 0.276 128 L C -0.041 177.030 176.870 0.334 0.000 1.213 128 L CA 0.162 55.118 54.840 0.193 0.000 0.843 128 L CB 0.131 42.260 42.059 0.115 0.000 1.107 128 L HN 0.513 nan 8.230 nan 0.000 0.487 129 F N 4.331 124.376 119.950 0.158 0.000 2.466 129 F HA 0.141 4.668 4.527 -0.001 0.000 0.363 129 F C 0.430 176.331 175.800 0.168 0.000 1.109 129 F CA -0.382 57.691 58.000 0.121 0.000 1.161 129 F CB -0.153 38.881 39.000 0.057 0.000 1.117 129 F HN 0.392 nan 8.300 nan 0.000 0.539 130 H N 4.181 122.900 119.070 -0.585 0.000 2.716 130 H HA 0.310 4.865 4.556 -0.002 0.000 0.260 130 H C -0.420 174.545 175.328 -0.605 0.000 1.280 130 H CA -0.992 54.769 56.048 -0.478 0.000 1.506 130 H CB 0.200 29.843 29.762 -0.197 0.000 1.514 130 H HN 0.691 nan 8.280 nan 0.000 0.502 131 D N 1.021 120.887 120.400 -0.889 0.000 3.070 131 D HA -0.207 4.433 4.640 -0.001 0.000 0.220 131 D C -0.276 175.789 176.300 -0.391 0.000 1.176 131 D CA 1.679 55.384 54.000 -0.492 0.000 0.924 131 D CB -0.907 39.783 40.800 -0.183 0.000 1.124 131 D HN 0.852 nan 8.370 nan 0.000 0.411 132 D N 0.385 120.403 120.400 -0.637 0.000 2.688 132 D HA 0.090 4.729 4.640 -0.001 0.000 0.228 132 D C 1.435 177.759 176.300 0.041 0.000 1.116 132 D CA -0.326 53.568 54.000 -0.177 0.000 1.023 132 D CB -0.154 40.474 40.800 -0.287 0.000 1.100 132 D HN 0.269 nan 8.370 nan 0.000 0.487 133 I N 0.965 121.616 120.570 0.135 0.000 2.361 133 I HA -0.308 3.862 4.170 -0.001 0.000 0.251 133 I C 2.437 178.605 176.117 0.084 0.000 1.133 133 I CA 1.215 62.605 61.300 0.150 0.000 1.413 133 I CB -0.485 37.594 38.000 0.132 0.000 1.073 133 I HN 0.391 nan 8.210 nan 0.000 0.424 134 H N -0.631 118.485 119.070 0.077 0.000 2.319 134 H HA -0.301 4.255 4.556 -0.001 0.000 0.297 134 H C 2.312 177.710 175.328 0.117 0.000 1.097 134 H CA 2.303 58.397 56.048 0.076 0.000 1.285 134 H CB -0.700 29.096 29.762 0.056 0.000 1.368 134 H HN 0.394 nan 8.280 nan 0.000 0.495 135 H N 0.511 119.008 119.070 -0.955 0.000 2.389 135 H HA -0.023 4.532 4.556 -0.001 0.000 0.299 135 H C 2.194 177.421 175.328 -0.167 0.000 1.081 135 H CA 1.599 57.330 56.048 -0.528 0.000 1.345 135 H CB -0.347 29.075 29.762 -0.566 0.000 1.393 135 H HN 0.263 nan 8.280 nan 0.000 0.520 136 V N 0.915 120.721 119.914 -0.179 0.000 2.255 136 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 136 V C 2.716 178.729 176.094 -0.134 0.000 1.051 136 V CA 2.321 64.525 62.300 -0.159 0.000 1.018 136 V CB -0.601 31.192 31.823 -0.050 0.000 0.641 136 V HN 0.408 nan 8.190 nan 0.000 0.445 137 R N 0.208 120.671 120.500 -0.063 0.000 2.073 137 R HA -0.226 4.113 4.340 -0.001 0.000 0.234 137 R C 2.443 178.731 176.300 -0.020 0.000 1.134 137 R CA 2.179 58.267 56.100 -0.021 0.000 0.952 137 R CB -0.259 30.055 30.300 0.022 0.000 0.850 137 R HN 0.486 nan 8.270 nan 0.000 0.433 138 K N -0.134 120.253 120.400 -0.021 0.000 2.057 138 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 138 K C 1.986 178.570 176.600 -0.027 0.000 1.049 138 K CA 1.950 58.243 56.287 0.010 0.000 0.931 138 K CB -0.001 32.540 32.500 0.069 0.000 0.714 138 K HN 0.091 nan 8.250 nan 0.000 0.440 139 S N 0.515 116.128 115.700 -0.145 0.000 2.368 139 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 139 S C 1.835 176.389 174.600 -0.077 0.000 1.030 139 S CA 1.286 59.395 58.200 -0.151 0.000 0.999 139 S CB -0.148 62.862 63.200 -0.316 0.000 0.844 139 S HN 0.271 nan 8.310 nan 0.000 0.459 140 M N 1.384 120.945 119.600 -0.065 0.000 2.117 140 M HA -0.026 4.453 4.480 -0.001 0.000 0.262 140 M C 2.088 178.441 176.300 0.089 0.000 1.065 140 M CA 1.306 56.614 55.300 0.013 0.000 1.114 140 M CB -1.339 31.260 32.600 -0.002 0.000 1.361 140 M HN 0.242 nan 8.290 nan 0.000 0.408 141 E N -0.065 120.167 120.200 0.054 0.000 2.028 141 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 141 E C 2.304 178.954 176.600 0.083 0.000 0.988 141 E CA 1.279 57.718 56.400 0.065 0.000 0.799 141 E CB -0.375 29.360 29.700 0.058 0.000 0.755 141 E HN 0.321 nan 8.360 nan 0.000 0.447 142 V N 2.270 122.240 119.914 0.093 0.000 2.346 142 V HA -0.172 3.947 4.120 -0.001 0.000 0.244 142 V C 1.755 177.933 176.094 0.139 0.000 1.037 142 V CA 1.596 63.998 62.300 0.170 0.000 1.029 142 V CB -0.481 31.445 31.823 0.172 0.000 0.663 142 V HN 0.151 nan 8.190 nan 0.000 0.454 143 N N -0.826 117.862 118.700 -0.021 0.000 2.354 143 N HA -0.021 4.718 4.740 -0.001 0.000 0.179 143 N C 1.335 176.552 175.510 -0.489 0.000 1.021 143 N CA 1.121 54.007 53.050 -0.273 0.000 0.887 143 N CB -0.031 38.317 38.487 -0.232 0.000 0.974 143 N HN 0.582 nan 8.380 nan 0.000 0.437 144 F N -0.019 119.736 119.950 -0.325 0.000 2.522 144 F HA 0.267 4.793 4.527 -0.002 0.000 0.275 144 F C 1.782 177.521 175.800 -0.102 0.000 0.890 144 F CA -0.281 57.557 58.000 -0.270 0.000 1.157 144 F CB -0.710 38.172 39.000 -0.196 0.000 1.117 144 F HN -0.158 nan 8.300 nan 0.000 0.787 145 L N 1.171 122.197 121.223 -0.329 0.000 2.042 145 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 145 L C 2.608 179.348 176.870 -0.217 0.000 1.076 145 L CA 2.562 57.147 54.840 -0.426 0.000 0.749 145 L CB -1.122 40.869 42.059 -0.113 0.000 0.893 145 L HN 0.456 nan 8.230 nan 0.000 0.432 146 S N -1.849 113.863 115.700 0.020 0.000 2.399 146 S HA -0.244 4.225 4.470 -0.001 0.000 0.231 146 S C 2.041 176.796 174.600 0.257 0.000 1.022 146 S CA 1.138 59.441 58.200 0.172 0.000 0.983 146 S CB -1.027 62.367 63.200 0.322 0.000 0.803 146 S HN 0.501 nan 8.310 nan 0.000 0.480 147 Y N 1.981 122.279 120.300 -0.004 0.000 2.224 147 Y HA 0.010 4.559 4.550 -0.002 0.000 0.289 147 Y C 2.784 178.738 175.900 0.089 0.000 1.146 147 Y CA 0.171 58.316 58.100 0.075 0.000 1.182 147 Y CB -1.019 37.502 38.460 0.101 0.000 0.983 147 Y HN 0.154 nan 8.280 nan 0.000 0.524 148 V N -1.276 118.599 119.914 -0.065 0.000 2.307 148 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 148 V C 2.324 178.367 176.094 -0.085 0.000 1.045 148 V CA 1.512 63.638 62.300 -0.290 0.000 1.024 148 V CB -1.000 30.292 31.823 -0.885 0.000 0.651 148 V HN 0.189 nan 8.190 nan 0.000 0.449 149 V N -0.077 119.796 119.914 -0.069 0.000 2.295 149 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 149 V C 2.341 178.461 176.094 0.043 0.000 1.049 149 V CA 2.008 64.302 62.300 -0.009 0.000 1.024 149 V CB -0.591 31.232 31.823 -0.000 0.000 0.648 149 V HN 0.437 nan 8.190 nan 0.000 0.447 150 L N -0.406 120.867 121.223 0.082 0.000 2.042 150 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 150 L C 2.639 179.570 176.870 0.102 0.000 1.076 150 L CA 2.043 56.941 54.840 0.097 0.000 0.749 150 L CB -1.027 41.102 42.059 0.117 0.000 0.893 150 L HN 0.340 nan 8.230 nan 0.000 0.432 151 T N -0.661 113.988 114.554 0.158 0.000 2.708 151 T HA -0.159 4.190 4.350 -0.001 0.000 0.266 151 T C 2.019 176.813 174.700 0.156 0.000 1.037 151 T CA 1.413 63.641 62.100 0.213 0.000 1.146 151 T CB -0.230 68.879 68.868 0.402 0.000 0.865 151 T HN 0.043 nan 8.240 nan 0.000 0.435 152 V N 1.760 121.747 119.914 0.122 0.000 2.332 152 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 152 V C 2.858 178.984 176.094 0.052 0.000 1.055 152 V CA 1.864 64.217 62.300 0.088 0.000 1.038 152 V CB -1.166 30.693 31.823 0.059 0.000 0.651 152 V HN 0.548 nan 8.190 nan 0.000 0.450 153 A N -0.441 122.400 122.820 0.036 0.000 1.969 153 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 153 A C 2.291 179.870 177.584 -0.009 0.000 1.169 153 A CA 1.911 53.950 52.037 0.003 0.000 0.635 153 A CB -0.534 18.458 19.000 -0.013 0.000 0.810 153 A HN 0.590 nan 8.150 nan 0.000 0.445 154 A N -1.161 121.667 122.820 0.014 0.000 2.081 154 A HA 0.252 4.571 4.320 -0.001 0.000 0.214 154 A C 1.927 179.518 177.584 0.011 0.000 1.158 154 A CA 1.017 53.054 52.037 0.001 0.000 0.724 154 A CB -0.389 18.623 19.000 0.020 0.000 0.826 154 A HN 0.455 nan 8.150 nan 0.000 0.463 155 L N 0.618 121.862 121.223 0.035 0.000 2.042 155 L HA -0.058 4.281 4.340 -0.001 0.000 0.210 155 L C -0.779 176.081 176.870 -0.017 0.000 1.076 155 L CA 2.292 57.148 54.840 0.026 0.000 0.749 155 L CB -1.084 41.009 42.059 0.057 0.000 0.893 155 L HN 0.154 nan 8.230 nan 0.000 0.432 156 P HA -0.202 nan 4.420 nan 0.000 0.215 156 P C 2.025 179.302 177.300 -0.039 0.000 1.157 156 P CA 1.844 64.924 63.100 -0.033 0.000 0.874 156 P CB -0.080 31.602 31.700 -0.029 0.000 0.790 157 M N -1.828 117.749 119.600 -0.039 0.000 2.175 157 M HA -0.099 4.380 4.480 -0.001 0.000 0.264 157 M C 2.066 178.344 176.300 -0.036 0.000 1.063 157 M CA 1.577 56.851 55.300 -0.043 0.000 1.119 157 M CB -0.738 31.830 32.600 -0.053 0.000 1.377 157 M HN -0.081 nan 8.290 nan 0.000 0.415 158 L N -0.299 120.907 121.223 -0.028 0.000 2.093 158 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 158 L C 2.338 179.185 176.870 -0.039 0.000 1.085 158 L CA 1.214 56.042 54.840 -0.021 0.000 0.755 158 L CB -0.527 41.533 42.059 0.002 0.000 0.904 158 L HN 0.258 nan 8.230 nan 0.000 0.435 159 K N -0.349 120.016 120.400 -0.058 0.000 2.097 159 K HA -0.228 4.091 4.320 -0.001 0.000 0.205 159 K C 2.151 178.719 176.600 -0.054 0.000 1.050 159 K CA 1.163 57.404 56.287 -0.076 0.000 0.938 159 K CB -0.054 32.391 32.500 -0.092 0.000 0.718 159 K HN 0.096 nan 8.250 nan 0.000 0.442 160 Q N 0.789 120.562 119.800 -0.045 0.000 2.124 160 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 160 Q C 1.670 177.651 176.000 -0.031 0.000 0.977 160 Q CA 2.080 57.861 55.803 -0.037 0.000 0.850 160 Q CB 0.060 28.776 28.738 -0.038 0.000 0.901 160 Q HN 0.298 nan 8.270 nan 0.000 0.429 161 S N -1.240 114.442 115.700 -0.029 0.000 2.540 161 S HA 0.134 4.603 4.470 -0.001 0.000 0.218 161 S C 0.113 174.703 174.600 -0.015 0.000 0.977 161 S CA 0.041 58.229 58.200 -0.020 0.000 0.918 161 S CB 0.052 63.242 63.200 -0.016 0.000 0.806 161 S HN 0.432 nan 8.310 nan 0.000 0.496 162 N N 1.895 120.582 118.700 -0.022 0.000 2.725 162 N HA -0.109 4.630 4.740 -0.001 0.000 0.251 162 N C 0.410 175.917 175.510 -0.004 0.000 1.031 162 N CA 0.926 53.965 53.050 -0.018 0.000 0.720 162 N CB -1.601 36.878 38.487 -0.013 0.000 0.930 162 N HN 0.703 nan 8.380 nan 0.000 0.543 163 G N -0.969 107.829 108.800 -0.004 0.000 2.504 163 G HA2 0.611 4.570 3.960 -0.001 0.000 0.257 163 G HA3 0.611 4.570 3.960 -0.001 0.000 0.257 163 G C -0.339 174.577 174.900 0.026 0.000 1.451 163 G CA -0.084 45.022 45.100 0.011 0.000 1.059 163 G HN 0.214 nan 8.290 nan 0.000 0.550 164 S N -1.148 114.572 115.700 0.033 0.000 2.540 164 S HA 0.505 4.974 4.470 -0.001 0.000 0.275 164 S C -0.869 173.754 174.600 0.038 0.000 1.123 164 S CA -0.304 57.920 58.200 0.041 0.000 0.907 164 S CB 1.673 64.891 63.200 0.031 0.000 1.081 164 S HN 0.452 nan 8.310 nan 0.000 0.476 165 I N 2.302 122.900 120.570 0.048 0.000 2.354 165 I HA 0.484 4.653 4.170 -0.001 0.000 0.292 165 I C -0.895 175.190 176.117 -0.053 0.000 0.989 165 I CA -0.800 60.507 61.300 0.011 0.000 1.188 165 I CB 1.633 39.675 38.000 0.070 0.000 1.342 165 I HN 0.257 nan 8.210 nan 0.000 0.457 166 V N 7.199 127.059 119.914 -0.091 0.000 2.409 166 V HA 0.375 4.494 4.120 -0.001 0.000 0.291 166 V C -0.178 175.813 176.094 -0.171 0.000 1.020 166 V CA -0.691 61.544 62.300 -0.109 0.000 0.848 166 V CB 1.863 33.643 31.823 -0.072 0.000 0.990 166 V HN 0.387 nan 8.190 nan 0.000 0.430 167 V N 5.821 125.623 119.914 -0.187 0.000 2.357 167 V HA 0.358 4.477 4.120 -0.001 0.000 0.284 167 V C -0.000 176.072 176.094 -0.037 0.000 1.018 167 V CA -0.633 61.563 62.300 -0.174 0.000 0.841 167 V CB 1.820 33.434 31.823 -0.349 0.000 0.991 167 V HN 0.622 nan 8.190 nan 0.000 0.437 168 V N 4.681 124.619 119.914 0.040 0.000 2.432 168 V HA 0.451 4.570 4.120 -0.001 0.000 0.271 168 V C 0.527 176.668 176.094 0.079 0.000 1.046 168 V CA 0.564 62.896 62.300 0.054 0.000 0.945 168 V CB 1.101 32.958 31.823 0.056 0.000 0.992 168 V HN 0.950 nan 8.190 nan 0.000 0.471 169 S N 3.606 119.340 115.700 0.055 0.000 3.137 169 S HA 0.857 5.326 4.470 -0.001 0.000 0.292 169 S C -0.437 174.218 174.600 0.091 0.000 1.041 169 S CA -0.332 57.894 58.200 0.043 0.000 0.956 169 S CB 2.044 65.250 63.200 0.011 0.000 1.360 169 S HN 0.756 nan 8.310 nan 0.000 0.690 170 S N -0.032 115.724 115.700 0.094 0.000 2.565 170 S HA 0.434 4.903 4.470 -0.001 0.000 0.269 170 S C 0.642 175.327 174.600 0.141 0.000 1.153 170 S CA -0.763 57.528 58.200 0.151 0.000 0.835 170 S CB 1.057 64.424 63.200 0.280 0.000 1.122 170 S HN 0.596 nan 8.310 nan 0.000 0.462 171 L N 1.063 122.376 121.223 0.149 0.000 2.081 171 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 171 L C 2.490 179.581 176.870 0.368 0.000 1.080 171 L CA 1.843 56.810 54.840 0.213 0.000 0.754 171 L CB -0.515 41.673 42.059 0.216 0.000 0.893 171 L HN 0.942 nan 8.230 nan 0.000 0.433 172 A N -0.383 122.643 122.820 0.343 0.000 2.239 172 A HA 0.035 4.354 4.320 -0.001 0.000 0.209 172 A C 2.002 179.860 177.584 0.457 0.000 1.171 172 A CA 1.119 53.469 52.037 0.522 0.000 0.768 172 A CB -0.672 18.588 19.000 0.434 0.000 0.790 172 A HN 0.452 nan 8.150 nan 0.000 0.478 173 G N -1.670 107.243 108.800 0.188 0.000 3.126 173 G HA2 0.196 4.155 3.960 -0.001 0.000 0.224 173 G HA3 0.196 4.155 3.960 -0.001 0.000 0.224 173 G C 1.200 175.711 174.900 -0.649 0.000 1.142 173 G CA 0.077 45.115 45.100 -0.105 0.000 0.759 173 G HN 0.300 nan 8.290 nan 0.000 0.550 174 K N -0.387 119.791 120.400 -0.370 0.000 2.511 174 K HA 0.228 4.547 4.320 -0.001 0.000 0.206 174 K C 0.375 176.910 176.600 -0.108 0.000 1.333 174 K CA 0.362 56.410 56.287 -0.399 0.000 0.957 174 K CB 1.391 33.810 32.500 -0.136 0.000 1.172 174 K HN 0.305 nan 8.250 nan 0.000 0.547 175 V N -1.963 118.056 119.914 0.175 0.000 3.102 175 V HA 0.848 4.968 4.120 -0.001 0.000 0.312 175 V C -0.965 175.294 176.094 0.276 0.000 1.135 175 V CA -1.328 61.099 62.300 0.212 0.000 1.022 175 V CB 1.774 33.587 31.823 -0.016 0.000 1.056 175 V HN 0.037 nan 8.190 nan 0.000 0.436 176 A N 1.823 124.670 122.820 0.045 0.000 2.331 176 A HA 0.832 5.151 4.320 -0.001 0.000 0.283 176 A C -1.142 176.321 177.584 -0.202 0.000 1.142 176 A CA -0.265 51.767 52.037 -0.007 0.000 0.812 176 A CB 0.076 19.034 19.000 -0.069 0.000 1.074 176 A HN 0.987 nan 8.150 nan 0.000 0.497 177 Y N 1.939 122.286 120.300 0.079 0.000 2.477 177 Y HA 0.497 5.047 4.550 -0.001 0.000 0.347 177 Y C -1.907 174.023 175.900 0.049 0.000 0.981 177 Y CA -1.969 56.170 58.100 0.065 0.000 1.033 177 Y CB 1.772 40.281 38.460 0.082 0.000 1.245 177 Y HN 0.572 nan 8.280 nan 0.000 0.455 178 P HA 0.108 nan 4.420 nan 0.000 0.272 178 P C -0.000 177.386 177.300 0.145 0.000 1.230 178 P CA -0.018 63.162 63.100 0.133 0.000 0.788 178 P CB 0.822 32.581 31.700 0.100 0.000 0.949 179 M N -1.759 117.917 119.600 0.127 0.000 2.990 179 M HA -0.149 4.330 4.480 -0.001 0.000 0.206 179 M C 0.375 176.746 176.300 0.117 0.000 0.594 179 M CA 1.195 56.565 55.300 0.115 0.000 0.787 179 M CB -3.068 29.580 32.600 0.080 0.000 2.812 179 M HN 0.374 nan 8.290 nan 0.000 0.300 180 V N -2.933 117.065 119.914 0.140 0.000 2.841 180 V HA 0.796 4.915 4.120 -0.001 0.000 0.363 180 V C 1.579 177.790 176.094 0.195 0.000 1.330 180 V CA 0.351 62.749 62.300 0.162 0.000 1.207 180 V CB -0.141 31.747 31.823 0.109 0.000 1.318 180 V HN 0.338 nan 8.190 nan 0.000 0.603 181 A N 1.601 124.501 122.820 0.134 0.000 1.865 181 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 181 A C 2.423 179.988 177.584 -0.031 0.000 1.191 181 A CA 2.695 54.739 52.037 0.012 0.000 0.623 181 A CB -0.758 18.193 19.000 -0.083 0.000 0.826 181 A HN 1.254 nan 8.150 nan 0.000 0.444 182 A N -1.709 121.120 122.820 0.015 0.000 1.902 182 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 182 A C 2.181 179.735 177.584 -0.049 0.000 1.181 182 A CA 1.715 53.701 52.037 -0.085 0.000 0.623 182 A CB -0.864 18.026 19.000 -0.183 0.000 0.818 182 A HN 0.800 nan 8.150 nan 0.000 0.443 183 Y N 0.577 120.845 120.300 -0.054 0.000 2.145 183 Y HA -0.183 4.367 4.550 -0.001 0.000 0.286 183 Y C 2.890 178.797 175.900 0.012 0.000 1.145 183 Y CA 1.982 60.070 58.100 -0.019 0.000 1.148 183 Y CB -0.462 38.025 38.460 0.045 0.000 0.981 183 Y HN 0.314 nan 8.280 nan 0.000 0.507 184 S N 0.152 115.960 115.700 0.181 0.000 2.359 184 S HA -0.257 4.212 4.470 -0.001 0.000 0.224 184 S C 2.282 176.902 174.600 0.033 0.000 1.035 184 S CA 1.487 59.780 58.200 0.155 0.000 1.018 184 S CB -0.965 62.340 63.200 0.175 0.000 0.876 184 S HN 0.677 nan 8.310 nan 0.000 0.448 185 A N 1.291 124.046 122.820 -0.109 0.000 1.892 185 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 185 A C 2.501 179.993 177.584 -0.154 0.000 1.188 185 A CA 2.655 54.589 52.037 -0.172 0.000 0.631 185 A CB -1.394 17.481 19.000 -0.208 0.000 0.822 185 A HN 0.878 nan 8.150 nan 0.000 0.447 186 S N -0.772 114.817 115.700 -0.185 0.000 2.383 186 S HA -0.113 4.356 4.470 -0.001 0.000 0.227 186 S C 1.841 176.322 174.600 -0.198 0.000 1.026 186 S CA 1.291 59.365 58.200 -0.210 0.000 0.981 186 S CB -0.187 62.894 63.200 -0.200 0.000 0.818 186 S HN 0.457 nan 8.310 nan 0.000 0.472 187 K N 0.697 120.961 120.400 -0.227 0.000 2.116 187 K HA 0.201 4.520 4.320 -0.001 0.000 0.203 187 K C 1.712 178.297 176.600 -0.025 0.000 1.052 187 K CA 0.724 56.904 56.287 -0.179 0.000 0.952 187 K CB -0.773 31.547 32.500 -0.300 0.000 0.729 187 K HN 0.493 nan 8.250 nan 0.000 0.446 188 F N 1.666 121.533 119.950 -0.138 0.000 2.126 188 F HA -0.237 4.289 4.527 -0.002 0.000 0.299 188 F C 2.461 178.191 175.800 -0.117 0.000 1.096 188 F CA 1.235 59.179 58.000 -0.093 0.000 1.255 188 F CB -0.317 38.625 39.000 -0.098 0.000 0.997 188 F HN 0.030 nan 8.300 nan 0.000 0.479 189 A N 0.179 122.967 122.820 -0.054 0.000 1.940 189 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 189 A C 2.186 179.724 177.584 -0.077 0.000 1.176 189 A CA 1.495 53.329 52.037 -0.338 0.000 0.631 189 A CB -1.085 17.334 19.000 -0.969 0.000 0.814 189 A HN 0.409 nan 8.150 nan 0.000 0.446 190 L N -0.628 120.686 121.223 0.153 0.000 2.042 190 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 190 L C 2.498 179.625 176.870 0.428 0.000 1.076 190 L CA 1.709 56.840 54.840 0.485 0.000 0.749 190 L CB -0.590 41.644 42.059 0.292 0.000 0.893 190 L HN 0.413 nan 8.230 nan 0.000 0.432 191 D N 0.122 120.629 120.400 0.178 0.000 2.092 191 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 191 D C 2.086 178.459 176.300 0.122 0.000 0.994 191 D CA 1.654 55.718 54.000 0.106 0.000 0.828 191 D CB -0.255 40.514 40.800 -0.051 0.000 0.963 191 D HN 0.220 nan 8.370 nan 0.000 0.450 192 G N -0.527 108.329 108.800 0.094 0.000 2.446 192 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.217 192 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.217 192 G C 1.716 176.673 174.900 0.095 0.000 1.168 192 G CA 0.833 45.974 45.100 0.068 0.000 0.771 192 G HN 0.384 nan 8.290 nan 0.000 0.551 193 F N 0.317 120.295 119.950 0.046 0.000 2.060 193 F HA 0.101 4.628 4.527 -0.001 0.000 0.295 193 F C 2.387 178.107 175.800 -0.133 0.000 1.120 193 F CA 1.454 59.438 58.000 -0.027 0.000 1.205 193 F CB -0.121 38.916 39.000 0.062 0.000 0.986 193 F HN 0.111 nan 8.300 nan 0.000 0.470 194 F N 0.068 120.106 119.950 0.147 0.000 2.234 194 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 194 F C 2.570 178.297 175.800 -0.122 0.000 1.087 194 F CA 1.345 59.341 58.000 -0.008 0.000 1.340 194 F CB -0.713 38.377 39.000 0.150 0.000 1.031 194 F HN -0.102 nan 8.300 nan 0.000 0.500 195 S N -0.810 114.940 115.700 0.083 0.000 2.402 195 S HA -0.139 4.330 4.470 -0.001 0.000 0.229 195 S C 2.200 176.744 174.600 -0.093 0.000 1.021 195 S CA 1.249 59.452 58.200 0.004 0.000 0.974 195 S CB -0.313 62.900 63.200 0.021 0.000 0.800 195 S HN 0.252 nan 8.310 nan 0.000 0.484 196 S N 2.245 117.844 115.700 -0.168 0.000 2.355 196 S HA -0.026 4.443 4.470 -0.001 0.000 0.222 196 S C 2.013 176.414 174.600 -0.331 0.000 1.031 196 S CA 1.350 59.414 58.200 -0.226 0.000 0.993 196 S CB -0.505 62.552 63.200 -0.239 0.000 0.859 196 S HN 0.740 nan 8.310 nan 0.000 0.453 197 I N 0.378 120.622 120.570 -0.544 0.000 2.493 197 I HA -0.058 4.111 4.170 -0.001 0.000 0.254 197 I C 2.354 178.036 176.117 -0.724 0.000 1.160 197 I CA 1.254 62.125 61.300 -0.714 0.000 1.445 197 I CB -0.319 37.105 38.000 -0.960 0.000 1.086 197 I HN 0.082 nan 8.210 nan 0.000 0.433 198 R N 1.750 122.008 120.500 -0.403 0.000 2.083 198 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 198 R C 2.287 178.528 176.300 -0.099 0.000 1.137 198 R CA 1.965 57.949 56.100 -0.194 0.000 0.951 198 R CB -0.144 30.127 30.300 -0.048 0.000 0.851 198 R HN 0.366 nan 8.270 nan 0.000 0.434 199 K N 0.169 120.511 120.400 -0.096 0.000 2.147 199 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 199 K C 1.971 178.564 176.600 -0.012 0.000 1.049 199 K CA 1.680 57.951 56.287 -0.026 0.000 0.936 199 K CB 0.067 32.559 32.500 -0.014 0.000 0.722 199 K HN 0.302 nan 8.250 nan 0.000 0.446 200 E N -0.678 119.474 120.200 -0.080 0.000 2.072 200 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 200 E C 1.691 178.381 176.600 0.149 0.000 0.985 200 E CA 0.971 57.365 56.400 -0.011 0.000 0.801 200 E CB -0.013 29.635 29.700 -0.087 0.000 0.750 200 E HN 0.301 nan 8.360 nan 0.000 0.452 201 Y N 0.466 120.760 120.300 -0.010 0.000 2.293 201 Y HA -0.133 4.416 4.550 -0.001 0.000 0.291 201 Y C 2.684 178.589 175.900 0.009 0.000 1.137 201 Y CA 0.740 58.841 58.100 0.002 0.000 1.202 201 Y CB -0.996 37.470 38.460 0.011 0.000 0.990 201 Y HN 0.015 nan 8.280 nan 0.000 0.537 202 S N 0.023 115.825 115.700 0.169 0.000 2.356 202 S HA -0.123 4.347 4.470 -0.001 0.000 0.223 202 S C 2.175 176.820 174.600 0.075 0.000 1.032 202 S CA 1.652 59.913 58.200 0.102 0.000 1.005 202 S CB -0.716 62.531 63.200 0.078 0.000 0.867 202 S HN 0.277 nan 8.310 nan 0.000 0.449 203 V N -0.840 119.116 119.914 0.070 0.000 2.719 203 V HA 0.170 4.289 4.120 -0.001 0.000 0.252 203 V C 1.974 178.097 176.094 0.048 0.000 1.065 203 V CA 1.810 64.138 62.300 0.047 0.000 1.086 203 V CB -0.785 31.060 31.823 0.036 0.000 0.700 203 V HN 0.398 nan 8.190 nan 0.000 0.467 204 S N -0.466 115.277 115.700 0.073 0.000 2.593 204 S HA 0.246 4.715 4.470 -0.001 0.000 0.217 204 S C 0.803 175.422 174.600 0.031 0.000 0.966 204 S CA 0.163 58.398 58.200 0.057 0.000 0.914 204 S CB -0.338 62.914 63.200 0.087 0.000 0.776 204 S HN 0.694 nan 8.310 nan 0.000 0.523 205 R N 0.376 120.899 120.500 0.038 0.000 3.422 205 R HA -0.117 4.222 4.340 -0.001 0.000 0.267 205 R C -0.961 175.330 176.300 -0.015 0.000 1.074 205 R CA 0.170 56.280 56.100 0.017 0.000 0.718 205 R CB -2.339 27.965 30.300 0.007 0.000 1.157 205 R HN 0.133 nan 8.270 nan 0.000 0.440 206 V N 1.515 121.408 119.914 -0.034 0.000 2.408 206 V HA 0.101 4.220 4.120 -0.001 0.000 0.267 206 V C 0.884 176.912 176.094 -0.109 0.000 1.047 206 V CA -0.411 61.793 62.300 -0.160 0.000 0.937 206 V CB 1.412 32.959 31.823 -0.461 0.000 0.999 206 V HN 0.283 nan 8.190 nan 0.000 0.472 207 N N 4.139 122.786 118.700 -0.088 0.000 2.843 207 N HA 0.123 4.862 4.740 -0.001 0.000 0.284 207 N C -0.518 174.973 175.510 -0.032 0.000 1.274 207 N CA 0.144 53.173 53.050 -0.035 0.000 1.045 207 N CB 0.831 39.303 38.487 -0.024 0.000 1.370 207 N HN 0.418 nan 8.380 nan 0.000 0.525 208 V N 0.830 120.722 119.914 -0.037 0.000 2.409 208 V HA 0.249 4.368 4.120 -0.001 0.000 0.291 208 V C 0.419 176.595 176.094 0.137 0.000 1.020 208 V CA -0.950 61.362 62.300 0.020 0.000 0.848 208 V CB 1.551 33.350 31.823 -0.041 0.000 0.990 208 V HN 0.295 nan 8.190 nan 0.000 0.430 209 S N 5.817 121.579 115.700 0.104 0.000 2.601 209 S HA 0.752 5.221 4.470 -0.001 0.000 0.271 209 S C -0.570 174.102 174.600 0.120 0.000 1.305 209 S CA -0.525 57.739 58.200 0.107 0.000 1.022 209 S CB 1.112 64.349 63.200 0.061 0.000 0.940 209 S HN 0.506 nan 8.310 nan 0.000 0.525 210 I N 1.765 122.398 120.570 0.105 0.000 2.447 210 I HA 0.302 4.471 4.170 -0.001 0.000 0.287 210 I C -0.542 175.589 176.117 0.023 0.000 1.023 210 I CA -0.352 60.997 61.300 0.081 0.000 1.083 210 I CB 2.295 40.376 38.000 0.134 0.000 1.245 210 I HN 0.631 nan 8.210 nan 0.000 0.434 211 T N 6.961 121.502 114.554 -0.022 0.000 2.786 211 T HA 0.477 4.826 4.350 -0.001 0.000 0.283 211 T C -0.645 174.011 174.700 -0.073 0.000 0.992 211 T CA -0.363 61.707 62.100 -0.050 0.000 0.954 211 T CB 1.345 70.178 68.868 -0.058 0.000 0.934 211 T HN 0.210 nan 8.240 nan 0.000 0.440 212 L N 4.309 125.494 121.223 -0.062 0.000 2.272 212 L HA 0.564 4.903 4.340 -0.001 0.000 0.289 212 L C -0.751 176.083 176.870 -0.059 0.000 1.032 212 L CA -0.424 54.386 54.840 -0.049 0.000 0.810 212 L CB 0.293 42.349 42.059 -0.004 0.000 1.205 212 L HN 0.738 nan 8.230 nan 0.000 0.422 213 C N 4.676 123.955 119.300 -0.035 0.000 2.295 213 C HA 0.612 5.071 4.460 -0.001 0.000 0.331 213 C C 0.067 175.090 174.990 0.055 0.000 1.280 213 C CA -1.092 57.916 59.018 -0.016 0.000 1.746 213 C CB 0.594 28.324 27.740 -0.017 0.000 2.328 213 C HN 0.544 nan 8.230 nan 0.000 0.521 214 V N 5.598 125.588 119.914 0.126 0.000 2.328 214 V HA 0.392 4.511 4.120 -0.001 0.000 0.278 214 V C -0.073 176.138 176.094 0.195 0.000 1.021 214 V CA -0.119 62.292 62.300 0.186 0.000 0.838 214 V CB 0.709 32.708 31.823 0.293 0.000 0.999 214 V HN 0.705 nan 8.190 nan 0.000 0.447 215 L N 4.298 125.615 121.223 0.156 0.000 2.317 215 L HA 0.739 5.078 4.340 -0.001 0.000 0.281 215 L C 1.070 178.011 176.870 0.119 0.000 1.024 215 L CA -0.312 54.626 54.840 0.163 0.000 0.810 215 L CB 1.630 43.783 42.059 0.158 0.000 1.240 215 L HN 0.699 nan 8.230 nan 0.000 0.427 216 G N 1.767 110.624 108.800 0.095 0.000 2.504 216 G HA2 0.317 4.276 3.960 -0.001 0.000 0.257 216 G HA3 0.317 4.276 3.960 -0.001 0.000 0.257 216 G C -0.581 174.342 174.900 0.038 0.000 1.451 216 G CA -0.681 44.446 45.100 0.044 0.000 1.059 216 G HN 0.404 nan 8.290 nan 0.000 0.550 217 L N 0.696 121.926 121.223 0.013 0.000 2.500 217 L HA 0.304 4.643 4.340 -0.001 0.000 0.272 217 L C -0.451 176.449 176.870 0.050 0.000 1.149 217 L CA -0.184 54.665 54.840 0.015 0.000 0.897 217 L CB -0.085 41.977 42.059 0.006 0.000 1.178 217 L HN 0.116 nan 8.230 nan 0.000 0.473 218 I N 4.704 125.313 120.570 0.066 0.000 2.474 218 I HA 0.235 4.405 4.170 -0.001 0.000 0.294 218 I C 0.252 176.408 176.117 0.065 0.000 1.005 218 I CA -0.703 60.657 61.300 0.099 0.000 1.113 218 I CB 1.510 39.583 38.000 0.121 0.000 1.289 218 I HN 0.606 nan 8.210 nan 0.000 0.436 219 D N 2.544 122.985 120.400 0.069 0.000 2.652 219 D HA -0.046 4.593 4.640 -0.001 0.000 0.247 219 D C 0.610 176.932 176.300 0.037 0.000 1.232 219 D CA -0.257 53.773 54.000 0.049 0.000 0.863 219 D CB -0.704 40.128 40.800 0.053 0.000 1.023 219 D HN 0.583 nan 8.370 nan 0.000 0.474 220 T N -3.632 110.941 114.554 0.032 0.000 2.900 220 T HA 0.036 4.385 4.350 -0.001 0.000 0.307 220 T C 1.170 175.877 174.700 0.012 0.000 1.065 220 T CA -0.456 61.657 62.100 0.020 0.000 1.105 220 T CB 1.793 70.672 68.868 0.019 0.000 0.979 220 T HN 0.192 nan 8.240 nan 0.000 0.544 221 E N 1.312 121.516 120.200 0.007 0.000 2.097 221 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 221 E C 1.965 178.564 176.600 -0.002 0.000 1.000 221 E CA 1.943 58.344 56.400 0.002 0.000 0.804 221 E CB -0.545 29.155 29.700 -0.001 0.000 0.740 221 E HN 0.825 nan 8.360 nan 0.000 0.454 222 T N 0.177 114.730 114.554 -0.001 0.000 2.652 222 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 222 T C 1.811 176.502 174.700 -0.015 0.000 1.039 222 T CA 1.562 63.659 62.100 -0.005 0.000 1.153 222 T CB -0.434 68.435 68.868 0.002 0.000 0.863 222 T HN 0.396 nan 8.240 nan 0.000 0.428 223 A N 1.667 124.480 122.820 -0.012 0.000 1.902 223 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 223 A C 2.316 179.891 177.584 -0.016 0.000 1.181 223 A CA 1.436 53.461 52.037 -0.021 0.000 0.623 223 A CB -0.548 18.447 19.000 -0.009 0.000 0.818 223 A HN 0.317 nan 8.150 nan 0.000 0.443 224 M N -0.131 119.466 119.600 -0.005 0.000 2.117 224 M HA -0.093 4.386 4.480 -0.001 0.000 0.262 224 M C 1.917 178.210 176.300 -0.012 0.000 1.065 224 M CA 1.472 56.770 55.300 -0.003 0.000 1.114 224 M CB -1.180 31.423 32.600 0.004 0.000 1.361 224 M HN 0.389 nan 8.290 nan 0.000 0.408 225 K N -0.006 120.385 120.400 -0.014 0.000 2.057 225 K HA -0.016 4.303 4.320 -0.001 0.000 0.206 225 K C 2.110 178.696 176.600 -0.022 0.000 1.050 225 K CA 1.349 57.625 56.287 -0.017 0.000 0.935 225 K CB -0.163 32.329 32.500 -0.015 0.000 0.715 225 K HN 0.280 nan 8.250 nan 0.000 0.439 226 A N 1.301 124.105 122.820 -0.027 0.000 1.898 226 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 226 A C 2.219 179.783 177.584 -0.034 0.000 1.181 226 A CA 1.729 53.745 52.037 -0.036 0.000 0.620 226 A CB -0.570 18.397 19.000 -0.054 0.000 0.819 226 A HN 0.218 nan 8.150 nan 0.000 0.442 227 V N -2.703 117.193 119.914 -0.030 0.000 3.541 227 V HA 0.193 4.312 4.120 -0.001 0.000 0.267 227 V C 0.943 177.025 176.094 -0.020 0.000 1.213 227 V CA 0.866 63.154 62.300 -0.021 0.000 1.149 227 V CB -0.690 31.126 31.823 -0.011 0.000 0.822 227 V HN 0.351 nan 8.190 nan 0.000 0.462 228 S N 1.470 117.153 115.700 -0.028 0.000 2.422 228 S HA 0.695 5.164 4.470 -0.001 0.000 0.298 228 S C 0.368 174.948 174.600 -0.033 0.000 1.118 228 S CA 0.206 58.382 58.200 -0.040 0.000 1.083 228 S CB 0.389 63.564 63.200 -0.043 0.000 0.971 228 S HN 0.816 nan 8.310 nan 0.000 0.478 229 G N 4.700 113.480 108.800 -0.033 0.000 3.678 229 G HA2 0.555 4.514 3.960 -0.001 0.000 0.344 229 G HA3 0.555 4.514 3.960 -0.001 0.000 0.344 229 G C 0.038 174.925 174.900 -0.021 0.000 1.450 229 G CA -0.473 44.602 45.100 -0.042 0.000 1.078 229 G HN 0.732 nan 8.290 nan 0.000 0.474 230 I N 0.690 121.255 120.570 -0.009 0.000 3.873 230 I HA 0.169 4.338 4.170 -0.001 0.000 0.284 230 I C 0.116 176.250 176.117 0.029 0.000 1.186 230 I CA 0.402 61.707 61.300 0.009 0.000 1.362 230 I CB 0.886 38.890 38.000 0.007 0.000 1.432 230 I HN 0.119 nan 8.210 nan 0.000 0.454 231 V N 0.852 120.785 119.914 0.033 0.000 2.417 231 V HA 0.279 4.398 4.120 -0.001 0.000 0.291 231 V C -0.662 175.500 176.094 0.113 0.000 1.024 231 V CA -0.532 61.806 62.300 0.062 0.000 0.861 231 V CB 1.188 33.035 31.823 0.039 0.000 0.985 231 V HN 0.238 nan 8.190 nan 0.000 0.436 232 H N 5.771 124.846 119.070 0.007 0.000 2.632 232 H HA 0.651 5.207 4.556 -0.001 0.000 0.258 232 H C -0.709 174.624 175.328 0.009 0.000 1.278 232 H CA -0.483 55.569 56.048 0.006 0.000 1.352 232 H CB 0.532 30.297 29.762 0.006 0.000 1.418 232 H HN 0.598 nan 8.280 nan 0.000 0.513 233 M N 1.988 121.660 119.600 0.121 0.000 2.658 233 M HA 0.145 4.624 4.480 -0.001 0.000 0.295 233 M C -0.670 175.649 176.300 0.032 0.000 1.248 233 M CA -1.220 54.094 55.300 0.024 0.000 0.843 233 M CB 2.618 35.236 32.600 0.031 0.000 1.749 233 M HN 0.395 nan 8.290 nan 0.000 0.464 234 Q N 1.567 121.367 119.800 0.000 0.000 2.289 234 Q HA 0.473 4.812 4.340 -0.001 0.000 0.273 234 Q C -1.128 174.884 176.000 0.020 0.000 1.029 234 Q CA 0.132 55.941 55.803 0.010 0.000 0.896 234 Q CB 0.855 29.591 28.738 -0.003 0.000 1.182 234 Q HN 0.610 nan 8.270 nan 0.000 0.385 235 A N 3.605 126.446 122.820 0.034 0.000 2.290 235 A HA 0.764 5.083 4.320 -0.001 0.000 0.310 235 A C -0.465 177.148 177.584 0.048 0.000 1.202 235 A CA -0.143 51.918 52.037 0.040 0.000 0.837 235 A CB 0.759 19.788 19.000 0.047 0.000 1.139 235 A HN 0.905 nan 8.150 nan 0.000 0.509 236 A N 4.095 126.950 122.820 0.058 0.000 2.371 236 A HA 0.670 4.989 4.320 -0.001 0.000 0.257 236 A C -2.366 175.320 177.584 0.170 0.000 1.089 236 A CA -1.547 50.552 52.037 0.103 0.000 0.794 236 A CB -0.226 18.819 19.000 0.076 0.000 1.029 236 A HN 0.634 nan 8.150 nan 0.000 0.488 237 P HA 0.075 nan 4.420 nan 0.000 0.271 237 P C 0.196 177.581 177.300 0.142 0.000 1.220 237 P CA -0.148 63.039 63.100 0.145 0.000 0.768 237 P CB 0.813 32.591 31.700 0.130 0.000 0.848 238 K N 3.085 123.540 120.400 0.092 0.000 2.147 238 K HA -0.195 4.124 4.320 -0.001 0.000 0.205 238 K C 1.674 178.300 176.600 0.043 0.000 1.049 238 K CA 1.289 57.611 56.287 0.059 0.000 0.936 238 K CB -0.293 32.232 32.500 0.042 0.000 0.722 238 K HN 0.348 nan 8.250 nan 0.000 0.446 239 E N 1.395 121.638 120.200 0.072 0.000 2.051 239 E HA -0.233 4.117 4.350 -0.001 0.000 0.192 239 E C 2.109 178.812 176.600 0.171 0.000 0.991 239 E CA 1.236 57.716 56.400 0.133 0.000 0.799 239 E CB 0.063 29.833 29.700 0.117 0.000 0.748 239 E HN 0.494 nan 8.360 nan 0.000 0.449 240 E N -0.129 120.102 120.200 0.052 0.000 2.072 240 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 240 E C 2.191 178.536 176.600 -0.426 0.000 0.985 240 E CA 1.062 57.413 56.400 -0.082 0.000 0.801 240 E CB -0.187 29.543 29.700 0.049 0.000 0.750 240 E HN 0.370 nan 8.360 nan 0.000 0.452 241 C N 0.400 119.377 119.300 -0.539 0.000 2.398 241 C HA -0.155 4.304 4.460 -0.001 0.000 0.276 241 C C 2.877 177.613 174.990 -0.424 0.000 1.222 241 C CA 1.528 60.052 59.018 -0.823 0.000 1.746 241 C CB -1.151 26.415 27.740 -0.289 0.000 2.039 241 C HN 0.591 nan 8.230 nan 0.000 0.470 242 A N -0.065 122.648 122.820 -0.178 0.000 1.883 242 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 242 A C 2.093 179.579 177.584 -0.164 0.000 1.186 242 A CA 1.993 53.992 52.037 -0.064 0.000 0.624 242 A CB -0.892 18.183 19.000 0.125 0.000 0.822 242 A HN 0.641 nan 8.150 nan 0.000 0.444 243 L N -0.127 120.906 121.223 -0.317 0.000 2.017 243 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 243 L C 2.222 178.804 176.870 -0.480 0.000 1.073 243 L CA 2.308 56.800 54.840 -0.580 0.000 0.745 243 L CB -0.730 40.914 42.059 -0.692 0.000 0.894 243 L HN 0.370 nan 8.230 nan 0.000 0.432 244 E N -0.187 119.753 120.200 -0.435 0.000 2.110 244 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 244 E C 2.337 178.756 176.600 -0.301 0.000 0.988 244 E CA 1.629 57.805 56.400 -0.373 0.000 0.804 244 E CB -0.323 29.154 29.700 -0.372 0.000 0.745 244 E HN 0.591 nan 8.360 nan 0.000 0.458 245 I N 0.678 121.091 120.570 -0.262 0.000 2.142 245 I HA -0.271 3.898 4.170 -0.001 0.000 0.240 245 I C 2.431 178.443 176.117 -0.176 0.000 1.078 245 I CA 0.945 62.139 61.300 -0.177 0.000 1.343 245 I CB -0.266 37.660 38.000 -0.125 0.000 1.046 245 I HN 0.024 nan 8.210 nan 0.000 0.405 246 I N 0.501 120.951 120.570 -0.201 0.000 2.163 246 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 246 I C 2.573 178.541 176.117 -0.249 0.000 1.085 246 I CA 1.493 62.693 61.300 -0.167 0.000 1.347 246 I CB -0.418 37.498 38.000 -0.139 0.000 1.044 246 I HN 0.151 nan 8.210 nan 0.000 0.408 247 K N 0.615 120.694 120.400 -0.535 0.000 2.020 247 K HA -0.191 4.129 4.320 -0.001 0.000 0.212 247 K C 2.183 178.633 176.600 -0.250 0.000 1.050 247 K CA 1.798 57.649 56.287 -0.727 0.000 0.929 247 K CB -0.704 31.308 32.500 -0.813 0.000 0.714 247 K HN 0.489 nan 8.250 nan 0.000 0.443 248 G N 0.579 109.257 108.800 -0.203 0.000 2.440 248 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 248 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 248 G C 1.581 176.440 174.900 -0.069 0.000 1.154 248 G CA 1.127 46.153 45.100 -0.122 0.000 0.767 248 G HN 0.444 nan 8.290 nan 0.000 0.552 249 G N 1.087 109.848 108.800 -0.064 0.000 2.421 249 G HA2 0.047 4.006 3.960 -0.001 0.000 0.216 249 G HA3 0.047 4.006 3.960 -0.001 0.000 0.216 249 G C 2.077 176.990 174.900 0.022 0.000 1.171 249 G CA 1.546 46.632 45.100 -0.023 0.000 0.775 249 G HN 0.648 nan 8.290 nan 0.000 0.543 250 A N 0.478 123.334 122.820 0.060 0.000 1.940 250 A HA 0.110 4.429 4.320 -0.001 0.000 0.219 250 A C 2.264 179.917 177.584 0.114 0.000 1.176 250 A CA 1.140 53.259 52.037 0.137 0.000 0.631 250 A CB -0.341 18.858 19.000 0.333 0.000 0.814 250 A HN 0.359 nan 8.150 nan 0.000 0.446 251 L N -1.674 119.608 121.223 0.098 0.000 2.591 251 L HA 0.099 4.438 4.340 -0.001 0.000 0.228 251 L C 0.488 177.378 176.870 0.033 0.000 1.133 251 L CA 0.019 54.901 54.840 0.070 0.000 0.880 251 L CB -0.170 41.929 42.059 0.067 0.000 1.033 251 L HN 0.395 nan 8.230 nan 0.000 0.450 252 R N -0.026 120.489 120.500 0.025 0.000 3.525 252 R HA -0.189 4.151 4.340 -0.001 0.000 0.276 252 R C -0.176 176.127 176.300 0.005 0.000 1.116 252 R CA 0.351 56.462 56.100 0.018 0.000 0.745 252 R CB -2.093 28.224 30.300 0.028 0.000 1.185 252 R HN 0.519 nan 8.270 nan 0.000 0.454 253 Q N 0.492 120.281 119.800 -0.017 0.000 2.340 253 Q HA 0.084 4.423 4.340 -0.001 0.000 0.249 253 Q C 0.949 176.921 176.000 -0.047 0.000 0.957 253 Q CA -0.225 55.555 55.803 -0.038 0.000 0.882 253 Q CB 0.804 29.500 28.738 -0.071 0.000 1.235 253 Q HN 0.244 nan 8.270 nan 0.000 0.439 254 E N 1.254 121.428 120.200 -0.044 0.000 2.072 254 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 254 E C -0.258 176.295 176.600 -0.077 0.000 0.985 254 E CA 1.037 57.416 56.400 -0.034 0.000 0.801 254 E CB 0.352 30.047 29.700 -0.007 0.000 0.750 254 E HN 0.515 nan 8.360 nan 0.000 0.452 255 E N 0.174 120.277 120.200 -0.162 0.000 2.314 255 E HA 0.409 4.758 4.350 -0.001 0.000 0.272 255 E C -1.404 174.892 176.600 -0.506 0.000 0.884 255 E CA -0.490 55.727 56.400 -0.304 0.000 0.753 255 E CB 3.136 32.648 29.700 -0.312 0.000 1.213 255 E HN -0.175 nan 8.360 nan 0.000 0.432 256 V N 2.853 122.489 119.914 -0.464 0.000 2.487 256 V HA 0.358 4.477 4.120 -0.001 0.000 0.298 256 V C -1.312 174.570 176.094 -0.352 0.000 1.028 256 V CA -0.706 61.356 62.300 -0.397 0.000 0.860 256 V CB 0.825 32.539 31.823 -0.181 0.000 0.991 256 V HN 0.565 nan 8.190 nan 0.000 0.427 257 Y N 4.290 124.615 120.300 0.041 0.000 2.335 257 Y HA 0.608 5.157 4.550 -0.002 0.000 0.338 257 Y C -0.684 175.287 175.900 0.120 0.000 0.977 257 Y CA -0.748 57.386 58.100 0.057 0.000 1.114 257 Y CB 1.652 40.124 38.460 0.019 0.000 1.182 257 Y HN 0.640 nan 8.280 nan 0.000 0.463 258 Y N 2.926 123.304 120.300 0.129 0.000 2.346 258 Y HA 0.468 5.017 4.550 -0.002 0.000 0.332 258 Y C -1.352 174.587 175.900 0.064 0.000 0.985 258 Y CA -0.764 57.376 58.100 0.066 0.000 1.112 258 Y CB 1.554 40.029 38.460 0.024 0.000 1.170 258 Y HN 0.804 nan 8.280 nan 0.000 0.447 259 D N 1.242 121.330 120.400 -0.521 0.000 2.599 259 D HA 0.229 4.868 4.640 -0.001 0.000 0.252 259 D C 0.196 176.224 176.300 -0.454 0.000 1.232 259 D CA -0.050 53.733 54.000 -0.363 0.000 0.819 259 D CB 1.845 42.571 40.800 -0.124 0.000 1.401 259 D HN 0.370 nan 8.370 nan 0.000 0.429 260 S N 0.240 115.786 115.700 -0.256 0.000 2.447 260 S HA 0.005 4.474 4.470 -0.001 0.000 0.233 260 S C 0.891 175.433 174.600 -0.095 0.000 1.006 260 S CA 0.291 58.391 58.200 -0.167 0.000 0.957 260 S CB -0.063 63.094 63.200 -0.072 0.000 0.773 260 S HN 0.268 nan 8.310 nan 0.000 0.507 261 S N -0.006 115.657 115.700 -0.063 0.000 2.449 261 S HA 0.546 5.015 4.470 -0.001 0.000 0.310 261 S C 0.570 175.155 174.600 -0.026 0.000 1.096 261 S CA -0.865 57.346 58.200 0.019 0.000 1.095 261 S CB 0.897 64.154 63.200 0.095 0.000 1.007 261 S HN 0.400 nan 8.310 nan 0.000 0.474 262 L N 3.843 125.016 121.223 -0.082 0.000 2.275 262 L HA -0.008 4.332 4.340 -0.001 0.000 0.215 262 L C 1.192 177.887 176.870 -0.292 0.000 1.119 262 L CA 1.120 55.816 54.840 -0.241 0.000 0.790 262 L CB -0.164 41.663 42.059 -0.387 0.000 0.919 262 L HN 0.769 nan 8.230 nan 0.000 0.443 263 W N -1.043 120.236 121.300 -0.035 0.000 2.584 263 W HA -0.051 4.608 4.660 -0.002 0.000 0.264 263 W C 2.481 178.973 176.519 -0.045 0.000 1.264 263 W CA 0.580 57.904 57.345 -0.035 0.000 1.306 263 W CB -0.639 28.804 29.460 -0.029 0.000 1.110 263 W HN -0.055 nan 8.180 nan 0.000 0.606 264 T N -0.265 114.365 114.554 0.125 0.000 2.737 264 T HA -0.219 4.130 4.350 -0.001 0.000 0.265 264 T C 2.000 176.680 174.700 -0.033 0.000 1.038 264 T CA 2.309 64.437 62.100 0.047 0.000 1.144 264 T CB -0.766 68.120 68.868 0.031 0.000 0.866 264 T HN 0.291 nan 8.240 nan 0.000 0.434 265 T N 1.581 116.095 114.554 -0.065 0.000 2.833 265 T HA -0.042 4.307 4.350 -0.001 0.000 0.269 265 T C 2.027 176.604 174.700 -0.205 0.000 1.054 265 T CA 1.188 63.206 62.100 -0.136 0.000 1.135 265 T CB -0.699 68.156 68.868 -0.022 0.000 0.869 265 T HN 0.398 nan 8.240 nan 0.000 0.466 266 L N -0.221 120.934 121.223 -0.114 0.000 2.141 266 L HA 0.214 4.553 4.340 -0.001 0.000 0.209 266 L C 2.277 179.103 176.870 -0.074 0.000 1.094 266 L CA 1.320 56.111 54.840 -0.082 0.000 0.763 266 L CB -0.361 41.683 42.059 -0.025 0.000 0.908 266 L HN 0.236 nan 8.230 nan 0.000 0.437 267 L N -0.439 120.750 121.223 -0.057 0.000 2.418 267 L HA -0.021 4.318 4.340 -0.001 0.000 0.218 267 L C 2.257 179.054 176.870 -0.121 0.000 1.125 267 L CA 0.472 55.280 54.840 -0.053 0.000 0.835 267 L CB -0.131 41.925 42.059 -0.005 0.000 0.953 267 L HN 0.313 nan 8.230 nan 0.000 0.454 268 I N -1.001 119.426 120.570 -0.239 0.000 2.500 268 I HA -0.114 4.055 4.170 -0.001 0.000 0.252 268 I C 1.148 177.038 176.117 -0.378 0.000 1.142 268 I CA 0.262 61.355 61.300 -0.346 0.000 1.451 268 I CB -0.201 37.458 38.000 -0.569 0.000 1.093 268 I HN 0.110 nan 8.210 nan 0.000 0.430 269 R N 2.188 122.450 120.500 -0.396 0.000 2.638 269 R HA -0.023 4.316 4.340 -0.001 0.000 0.268 269 R C 0.106 176.356 176.300 -0.084 0.000 1.006 269 R CA 0.484 56.466 56.100 -0.196 0.000 1.088 269 R CB -0.115 30.123 30.300 -0.104 0.000 0.950 269 R HN 0.280 nan 8.270 nan 0.000 0.419 270 N N 3.013 121.700 118.700 -0.022 0.000 2.790 270 N HA 0.163 4.902 4.740 -0.001 0.000 0.256 270 N C -1.889 173.629 175.510 0.013 0.000 1.409 270 N CA -1.414 51.632 53.050 -0.007 0.000 0.799 270 N CB 0.963 39.446 38.487 -0.005 0.000 1.170 270 N HN 0.342 nan 8.380 nan 0.000 0.507 271 P HA -0.058 nan 4.420 nan 0.000 0.221 271 P C 1.047 178.358 177.300 0.018 0.000 1.150 271 P CA 0.897 64.004 63.100 0.012 0.000 0.800 271 P CB 0.423 32.124 31.700 0.002 0.000 0.787 272 S N 0.271 115.981 115.700 0.017 0.000 2.370 272 S HA -0.176 4.293 4.470 -0.001 0.000 0.226 272 S C 2.148 176.768 174.600 0.034 0.000 1.033 272 S CA 1.419 59.633 58.200 0.024 0.000 1.011 272 S CB -0.678 62.532 63.200 0.017 0.000 0.852 272 S HN 0.230 nan 8.310 nan 0.000 0.457 273 R N 1.297 121.815 120.500 0.029 0.000 2.073 273 R HA -0.083 4.256 4.340 -0.001 0.000 0.234 273 R C 1.881 178.212 176.300 0.052 0.000 1.134 273 R CA 1.252 57.372 56.100 0.033 0.000 0.952 273 R CB -0.108 30.205 30.300 0.023 0.000 0.850 273 R HN 0.059 nan 8.270 nan 0.000 0.433 274 K N 0.805 121.238 120.400 0.053 0.000 2.063 274 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 274 K C 2.064 178.730 176.600 0.111 0.000 1.048 274 K CA 1.458 57.788 56.287 0.072 0.000 0.928 274 K CB -0.443 32.085 32.500 0.047 0.000 0.713 274 K HN 0.349 nan 8.250 nan 0.000 0.442 275 I N 0.681 121.305 120.570 0.090 0.000 2.179 275 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 275 I C 2.334 178.561 176.117 0.184 0.000 1.088 275 I CA 0.905 62.285 61.300 0.133 0.000 1.357 275 I CB -0.226 37.822 38.000 0.079 0.000 1.051 275 I HN 0.029 nan 8.210 nan 0.000 0.409 276 L N 0.321 121.617 121.223 0.121 0.000 2.042 276 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 276 L C 2.525 179.474 176.870 0.132 0.000 1.076 276 L CA 1.644 56.548 54.840 0.107 0.000 0.749 276 L CB -0.480 41.615 42.059 0.060 0.000 0.893 276 L HN 0.292 nan 8.230 nan 0.000 0.432 277 E N -0.799 119.478 120.200 0.129 0.000 2.106 277 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 277 E C 1.955 178.673 176.600 0.196 0.000 0.984 277 E CA 1.181 57.665 56.400 0.140 0.000 0.806 277 E CB -0.137 29.625 29.700 0.103 0.000 0.750 277 E HN 0.386 nan 8.360 nan 0.000 0.458 278 F N 1.391 121.383 119.950 0.070 0.000 2.146 278 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 278 F C 1.830 177.666 175.800 0.061 0.000 1.096 278 F CA 1.196 59.231 58.000 0.058 0.000 1.275 278 F CB -0.064 38.960 39.000 0.039 0.000 1.008 278 F HN -0.100 nan 8.300 nan 0.000 0.480 279 L N -1.046 120.214 121.223 0.062 0.000 2.141 279 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 279 L C 2.281 179.119 176.870 -0.052 0.000 1.094 279 L CA 1.330 56.147 54.840 -0.038 0.000 0.763 279 L CB -0.918 41.195 42.059 0.090 0.000 0.908 279 L HN 0.249 nan 8.230 nan 0.000 0.437 280 Y N 0.773 121.024 120.300 -0.082 0.000 2.184 280 Y HA -0.270 4.280 4.550 -0.001 0.000 0.290 280 Y C 2.968 178.803 175.900 -0.108 0.000 1.129 280 Y CA 1.534 59.591 58.100 -0.073 0.000 1.144 280 Y CB -0.211 38.227 38.460 -0.036 0.000 0.995 280 Y HN 0.235 nan 8.280 nan 0.000 0.513 281 S N -0.834 114.817 115.700 -0.082 0.000 2.399 281 S HA -0.086 4.383 4.470 -0.001 0.000 0.231 281 S C 1.116 175.553 174.600 -0.271 0.000 1.022 281 S CA 0.833 58.938 58.200 -0.158 0.000 0.983 281 S CB -1.405 61.760 63.200 -0.060 0.000 0.803 281 S HN 0.528 nan 8.310 nan 0.000 0.480 282 T N 0.000 114.330 114.554 -0.374 0.000 3.816 282 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 282 T CA 0.000 61.886 62.100 -0.357 0.000 1.349 282 T CB 0.000 68.536 68.868 -0.553 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658