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 1as7_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSGT 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 0.000 177.601 177.584 0.028 0.000 1.274 4 A CA 0.000 52.070 52.037 0.056 0.000 0.836 4 A CB 0.000 19.022 19.000 0.037 0.000 0.831 5 T N 0.680 115.240 114.554 0.010 0.000 2.926 5 T HA -0.034 nan 4.350 nan 0.000 0.307 5 T C 0.959 175.643 174.700 -0.028 0.000 1.059 5 T CA -0.660 61.436 62.100 -0.006 0.000 1.122 5 T CB 1.873 70.736 68.868 -0.008 0.000 0.972 5 T HN -0.068 8.315 8.240 0.011 -0.136 0.545 6 A N 3.424 126.224 122.820 -0.034 0.000 1.978 6 A HA -0.215 nan 4.320 nan 0.000 0.220 6 A C 2.068 179.612 177.584 -0.066 0.000 1.170 6 A CA 2.806 54.808 52.037 -0.058 0.000 0.636 6 A CB -0.644 18.330 19.000 -0.044 0.000 0.810 6 A HN 0.599 8.736 8.150 -0.022 0.000 0.448 7 A N -1.289 121.503 122.820 -0.046 0.000 1.865 7 A HA -0.265 nan 4.320 nan 0.000 0.217 7 A C 2.477 180.030 177.584 -0.052 0.000 1.191 7 A CA 2.873 54.885 52.037 -0.043 0.000 0.623 7 A CB -0.792 18.190 19.000 -0.029 0.000 0.826 7 A HN 0.219 8.325 8.150 -0.035 0.024 0.444 8 E N -1.495 118.679 120.200 -0.044 0.000 2.058 8 E HA -0.344 nan 4.350 nan 0.000 0.194 8 E C 2.648 179.203 176.600 -0.075 0.000 0.997 8 E CA 2.657 59.032 56.400 -0.041 0.000 0.801 8 E CB -0.092 29.597 29.700 -0.018 0.000 0.746 8 E HN -0.602 7.664 8.360 -0.035 0.072 0.450 9 I N -0.968 119.527 120.570 -0.125 0.000 2.252 9 I HA -0.354 nan 4.170 nan 0.000 0.245 9 I C 1.990 177.982 176.117 -0.207 0.000 1.102 9 I CA 3.142 64.292 61.300 -0.250 0.000 1.385 9 I CB -0.027 37.736 38.000 -0.396 0.000 1.064 9 I HN -0.409 7.737 8.210 -0.107 0.000 0.414 10 A N 0.344 123.077 122.820 -0.145 0.000 2.024 10 A HA -0.246 nan 4.320 nan 0.000 0.220 10 A C 0.853 178.384 177.584 -0.089 0.000 1.164 10 A CA 2.584 54.554 52.037 -0.112 0.000 0.643 10 A CB -0.756 18.195 19.000 -0.082 0.000 0.806 10 A HN 0.117 8.191 8.150 -0.127 0.000 0.451 11 A N -3.438 119.336 122.820 -0.077 0.000 2.208 11 A HA 0.021 nan 4.320 nan 0.000 0.209 11 A C 0.324 177.875 177.584 -0.056 0.000 1.161 11 A CA -0.205 51.798 52.037 -0.057 0.000 0.782 11 A CB 0.307 19.282 19.000 -0.043 0.000 0.816 11 A HN -0.584 7.379 8.150 -0.081 0.138 0.477 12 L N 1.689 122.868 121.223 -0.073 0.000 2.426 12 L HA 0.078 nan 4.340 nan 0.000 0.271 12 L C -1.611 175.227 176.870 -0.054 0.000 1.169 12 L CA -1.890 52.917 54.840 -0.056 0.000 0.836 12 L CB 0.076 42.097 42.059 -0.064 0.000 1.112 12 L HN -0.347 7.634 8.230 -0.100 0.188 0.465 13 P HA 0.103 nan 4.420 nan 0.000 0.268 13 P C -1.757 175.514 177.300 -0.049 0.000 1.205 13 P CA -0.165 62.910 63.100 -0.041 0.000 0.771 13 P CB 0.854 32.534 31.700 -0.033 0.000 0.858 14 R N -0.326 120.138 120.500 -0.060 0.000 2.711 14 R HA 0.642 nan 4.340 nan 0.000 0.284 14 R C -1.198 175.051 176.300 -0.085 0.000 0.968 14 R CA -1.241 54.814 56.100 -0.075 0.000 0.924 14 R CB 2.301 32.552 30.300 -0.082 0.000 1.162 14 R HN 0.100 8.335 8.270 -0.058 0.000 0.465 15 Q N 3.151 122.882 119.800 -0.115 0.000 2.271 15 Q HA 0.240 nan 4.340 nan 0.000 0.268 15 Q C -2.057 173.815 176.000 -0.214 0.000 1.021 15 Q CA -0.786 54.935 55.803 -0.136 0.000 0.802 15 Q CB 4.007 32.675 28.738 -0.116 0.000 1.282 15 Q HN 0.634 8.828 8.270 -0.127 0.000 0.431 16 K N 5.590 125.874 120.400 -0.195 0.000 2.248 16 K HA 0.404 nan 4.320 nan 0.000 0.281 16 K C -0.790 175.638 176.600 -0.287 0.000 1.054 16 K CA -0.121 56.020 56.287 -0.243 0.000 0.903 16 K CB 0.812 33.219 32.500 -0.154 0.000 1.077 16 K HN 0.312 8.475 8.250 -0.145 0.000 0.474 17 V N 5.698 125.332 119.914 -0.467 0.000 2.483 17 V HA 0.133 nan 4.120 nan 0.000 0.295 17 V C -0.732 175.204 176.094 -0.265 0.000 1.035 17 V CA -1.546 60.477 62.300 -0.461 0.000 0.896 17 V CB 1.621 32.956 31.823 -0.812 0.000 0.986 17 V HN 0.256 8.069 8.190 -0.629 0.000 0.447 18 E N 6.012 126.125 120.200 -0.146 0.000 2.130 18 E HA 0.044 nan 4.350 nan 0.000 0.284 18 E C -1.214 175.434 176.600 0.080 0.000 1.018 18 E CA -1.230 55.161 56.400 -0.015 0.000 0.817 18 E CB -0.288 29.414 29.700 0.005 0.000 1.078 18 E HN 0.188 8.449 8.360 -0.166 0.000 0.396 19 L N 2.366 123.683 121.223 0.156 0.000 2.418 19 L HA 0.260 nan 4.340 nan 0.000 0.265 19 L C -0.182 176.817 176.870 0.214 0.000 1.143 19 L CA -0.386 54.606 54.840 0.254 0.000 0.809 19 L CB 0.842 43.054 42.059 0.256 0.000 1.124 19 L HN 0.166 8.477 8.230 0.136 0.000 0.456 20 V N -2.737 117.327 119.914 0.249 0.000 2.823 20 V HA 0.346 nan 4.120 nan 0.000 0.312 20 V C -1.080 175.152 176.094 0.231 0.000 1.072 20 V CA -2.441 59.986 62.300 0.211 0.000 0.937 20 V CB 2.893 34.838 31.823 0.204 0.000 1.013 20 V HN 0.166 8.537 8.190 0.302 0.000 0.430 21 D N 2.882 123.411 120.400 0.215 0.000 2.443 21 D HA 0.203 nan 4.640 nan 0.000 0.239 21 D C -1.367 175.089 176.300 0.260 0.000 1.136 21 D CA -1.475 52.654 54.000 0.214 0.000 0.879 21 D CB 0.058 40.967 40.800 0.181 0.000 1.195 21 D HN 0.178 8.659 8.370 0.185 0.000 0.443 22 P HA 0.127 nan 4.420 nan 0.000 0.272 22 P C -1.203 176.095 177.300 -0.003 0.000 1.230 22 P CA -1.269 61.901 63.100 0.116 0.000 0.788 22 P CB -0.156 31.560 31.700 0.027 0.000 0.949 23 P HA 0.064 nan 4.420 nan 0.000 0.245 23 P C -0.624 176.622 177.300 -0.091 0.000 1.212 23 P CA 0.623 63.593 63.100 -0.218 0.000 0.774 23 P CB 0.192 31.660 31.700 -0.387 0.000 0.999 24 F N -0.283 119.764 119.950 0.162 0.000 2.406 24 F HA 0.006 nan 4.527 nan 0.000 0.327 24 F C -0.179 175.681 175.800 0.100 0.000 1.153 24 F CA 0.758 58.822 58.000 0.107 0.000 1.218 24 F CB 0.693 39.745 39.000 0.087 0.000 1.215 24 F HN -0.798 7.459 8.300 0.042 0.068 0.570 25 V N 0.687 120.757 119.914 0.260 0.000 2.604 25 V HA 0.234 nan 4.120 nan 0.000 0.305 25 V C -0.542 175.655 176.094 0.171 0.000 1.043 25 V CA -1.951 60.427 62.300 0.130 0.000 0.888 25 V CB 1.470 33.312 31.823 0.031 0.000 0.995 25 V HN 0.174 8.527 8.190 0.271 0.000 0.429 26 H N 1.958 121.162 119.070 0.224 0.000 2.983 26 H HA -0.033 nan 4.556 nan 0.000 0.361 26 H C -0.201 175.304 175.328 0.296 0.000 1.145 26 H CA -0.315 55.866 56.048 0.221 0.000 1.404 26 H CB 0.567 30.461 29.762 0.220 0.000 1.356 26 H HN 0.383 8.705 8.280 0.070 0.000 0.612 27 A N 3.447 126.522 122.820 0.425 0.000 2.498 27 A HA -0.203 nan 4.320 nan 0.000 0.239 27 A C -1.762 176.103 177.584 0.468 0.000 1.068 27 A CA 1.261 53.472 52.037 0.291 0.000 0.766 27 A CB 0.424 19.509 19.000 0.142 0.000 1.003 27 A HN -0.038 8.425 8.150 0.344 -0.106 0.497 28 H N -1.117 118.069 119.070 0.194 0.000 2.932 28 H HA 0.297 nan 4.556 nan 0.000 0.307 28 H C -2.217 173.187 175.328 0.128 0.000 1.391 28 H CA -1.695 54.475 56.048 0.203 0.000 1.130 28 H CB 1.022 30.912 29.762 0.214 0.000 1.836 28 H HN -0.277 7.905 8.280 -0.163 0.000 0.522 29 S N -0.456 115.374 115.700 0.217 0.000 2.472 29 S HA 0.187 nan 4.470 nan 0.000 0.303 29 S C 0.433 175.192 174.600 0.266 0.000 1.099 29 S CA -2.043 56.217 58.200 0.100 0.000 1.077 29 S CB 1.084 64.322 63.200 0.064 0.000 1.031 29 S HN 0.137 8.700 8.310 0.422 0.000 0.487 30 Q N 4.530 124.371 119.800 0.068 0.000 2.046 30 Q HA -0.189 nan 4.340 nan 0.000 0.200 30 Q C -0.057 176.067 176.000 0.207 0.000 0.975 30 Q CA 2.330 58.180 55.803 0.078 0.000 0.836 30 Q CB 0.428 29.040 28.738 -0.210 0.000 0.896 30 Q HN 0.514 8.738 8.270 -0.077 0.000 0.428 31 V N -0.542 119.415 119.914 0.071 0.000 2.432 31 V HA 0.150 nan 4.120 nan 0.000 0.275 31 V C -1.325 174.701 176.094 -0.113 0.000 1.043 31 V CA -1.759 60.551 62.300 0.017 0.000 0.925 31 V CB 0.204 32.009 31.823 -0.030 0.000 0.985 31 V HN -0.392 7.798 8.190 0.001 0.000 0.466 32 A N 7.010 129.620 122.820 -0.349 0.000 2.546 32 A HA -0.022 nan 4.320 nan 0.000 0.243 32 A C -0.973 176.443 177.584 -0.281 0.000 1.063 32 A CA 0.602 52.234 52.037 -0.675 0.000 0.757 32 A CB 0.454 19.081 19.000 -0.622 0.000 0.991 32 A HN 0.537 8.459 8.150 -0.186 0.117 0.503 33 E N 4.789 124.853 120.200 -0.227 0.000 1.993 33 E HA 0.033 nan 4.350 nan 0.000 0.271 33 E C 0.081 176.622 176.600 -0.099 0.000 1.008 33 E CA -0.521 55.809 56.400 -0.118 0.000 0.814 33 E CB -0.244 29.409 29.700 -0.077 0.000 1.098 33 E HN 0.279 8.473 8.360 -0.275 0.000 0.407 34 G N 4.324 113.074 108.800 -0.083 0.000 2.610 34 G HA2 -0.236 nan 3.960 nan 0.000 0.304 34 G HA3 -0.236 nan 3.960 nan 0.000 0.304 34 G C -1.281 173.586 174.900 -0.055 0.000 1.309 34 G CA -0.883 44.181 45.100 -0.059 0.000 0.906 34 G HN -0.486 7.754 8.290 -0.083 0.000 0.521 35 G N -2.130 106.650 108.800 -0.033 0.000 2.588 35 G HA2 0.188 nan 3.960 nan 0.000 0.281 35 G HA3 0.188 nan 3.960 nan 0.000 0.281 35 G C -1.894 173.001 174.900 -0.007 0.000 1.236 35 G CA -1.628 43.462 45.100 -0.017 0.000 0.969 35 G HN -0.047 8.226 8.290 -0.029 0.000 0.504 36 P HA -0.094 nan 4.420 nan 0.000 0.265 36 P C -1.855 175.481 177.300 0.059 0.000 1.187 36 P CA 0.481 63.610 63.100 0.049 0.000 0.766 36 P CB 0.318 32.072 31.700 0.089 0.000 0.820 37 K N -1.942 118.500 120.400 0.070 0.000 2.480 37 K HA 0.493 nan 4.320 nan 0.000 0.258 37 K C -1.453 175.196 176.600 0.082 0.000 0.990 37 K CA -1.901 54.413 56.287 0.045 0.000 0.857 37 K CB 2.536 35.037 32.500 0.002 0.000 1.384 37 K HN -0.512 7.948 8.250 0.074 -0.165 0.446 38 V N 0.979 120.906 119.914 0.021 0.000 2.348 38 V HA 0.478 nan 4.120 nan 0.000 0.270 38 V C -0.896 175.163 176.094 -0.059 0.000 1.037 38 V CA -0.581 61.725 62.300 0.010 0.000 0.872 38 V CB -0.555 31.227 31.823 -0.069 0.000 1.002 38 V HN 0.420 8.599 8.190 -0.019 0.000 0.464 39 V N 8.970 128.843 119.914 -0.068 0.000 2.368 39 V HA 0.216 nan 4.120 nan 0.000 0.266 39 V C -0.566 175.350 176.094 -0.296 0.000 1.045 39 V CA -1.139 61.047 62.300 -0.190 0.000 0.899 39 V CB -0.685 31.079 31.823 -0.099 0.000 1.006 39 V HN 1.139 9.219 8.190 -0.022 0.097 0.470 40 E N 7.464 127.419 120.200 -0.408 0.000 2.266 40 E HA 0.747 nan 4.350 nan 0.000 0.277 40 E C -1.304 174.934 176.600 -0.604 0.000 1.018 40 E CA -1.132 55.068 56.400 -0.335 0.000 0.840 40 E CB 1.929 31.505 29.700 -0.206 0.000 1.082 40 E HN 0.535 8.661 8.360 -0.390 0.000 0.395 41 F N 1.842 121.761 119.950 -0.052 0.000 2.626 41 F HA 0.465 nan 4.527 nan 0.000 0.311 41 F C -1.517 174.277 175.800 -0.010 0.000 1.088 41 F CA -0.889 57.090 58.000 -0.035 0.000 0.949 41 F CB 4.552 43.538 39.000 -0.023 0.000 1.322 41 F HN 0.843 9.194 8.300 0.084 0.000 0.461 42 T N 2.605 117.283 114.554 0.206 0.000 2.921 42 T HA 0.680 nan 4.350 nan 0.000 0.297 42 T C -1.084 173.696 174.700 0.134 0.000 1.013 42 T CA -0.297 61.882 62.100 0.131 0.000 0.990 42 T CB 1.535 70.450 68.868 0.078 0.000 1.023 42 T HN 0.278 8.662 8.240 0.241 0.000 0.447 43 M N 6.337 126.010 119.600 0.121 0.000 2.386 43 M HA 0.350 nan 4.480 nan 0.000 0.293 43 M C -2.216 174.164 176.300 0.133 0.000 1.120 43 M CA -0.306 55.074 55.300 0.134 0.000 0.909 43 M CB 4.983 37.668 32.600 0.141 0.000 1.661 43 M HN 0.556 8.916 8.290 0.116 0.000 0.452 44 V N 2.519 122.501 119.914 0.114 0.000 2.483 44 V HA 0.692 nan 4.120 nan 0.000 0.295 44 V C -0.827 175.303 176.094 0.060 0.000 1.035 44 V CA -1.203 61.145 62.300 0.079 0.000 0.896 44 V CB 1.520 33.377 31.823 0.056 0.000 0.986 44 V HN 0.542 8.801 8.190 0.114 0.000 0.447 45 I N 7.400 127.969 120.570 -0.001 0.000 2.395 45 I HA 0.146 nan 4.170 nan 0.000 0.289 45 I C -0.843 175.197 176.117 -0.129 0.000 1.023 45 I CA 0.076 61.293 61.300 -0.137 0.000 1.350 45 I CB 0.625 38.441 38.000 -0.305 0.000 1.409 45 I HN 0.692 8.909 8.210 0.011 0.000 0.507 46 E N 7.580 127.697 120.200 -0.138 0.000 2.191 46 E HA 0.323 nan 4.350 nan 0.000 0.263 46 E C -1.512 175.015 176.600 -0.120 0.000 0.881 46 E CA -1.777 54.568 56.400 -0.092 0.000 0.757 46 E CB 2.324 32.001 29.700 -0.040 0.000 1.147 46 E HN 0.808 8.960 8.360 -0.159 0.112 0.414 47 E N 5.822 125.969 120.200 -0.088 0.000 2.167 47 E HA 0.257 nan 4.350 nan 0.000 0.284 47 E C -1.181 175.399 176.600 -0.034 0.000 1.016 47 E CA 0.194 56.555 56.400 -0.066 0.000 0.817 47 E CB 1.031 30.727 29.700 -0.007 0.000 1.080 47 E HN -0.250 8.281 8.360 -0.060 -0.207 0.397 48 K N 2.987 123.355 120.400 -0.052 0.000 2.579 48 K HA 0.304 nan 4.320 nan 0.000 0.284 48 K C -2.090 174.426 176.600 -0.140 0.000 0.990 48 K CA -1.655 54.591 56.287 -0.068 0.000 0.880 48 K CB 2.873 35.336 32.500 -0.062 0.000 1.488 48 K HN 0.295 8.503 8.250 -0.070 0.000 0.425 49 K N 1.399 121.682 120.400 -0.194 0.000 2.249 49 K HA 0.508 nan 4.320 nan 0.000 0.280 49 K C -0.543 175.933 176.600 -0.208 0.000 1.033 49 K CA -0.013 56.087 56.287 -0.311 0.000 0.946 49 K CB 0.850 33.164 32.500 -0.310 0.000 1.005 49 K HN 0.046 8.212 8.250 -0.141 0.000 0.469 50 I N -1.544 118.885 120.570 -0.234 0.000 2.689 50 I HA 0.452 nan 4.170 nan 0.000 0.299 50 I C -1.661 174.320 176.117 -0.226 0.000 1.059 50 I CA -1.468 59.718 61.300 -0.191 0.000 1.055 50 I CB 3.395 41.291 38.000 -0.173 0.000 1.243 50 I HN 0.504 8.538 8.210 -0.294 0.000 0.425 51 V N 5.902 125.712 119.914 -0.174 0.000 2.333 51 V HA 0.395 nan 4.120 nan 0.000 0.274 51 V C 0.047 176.033 176.094 -0.181 0.000 1.028 51 V CA 0.036 62.233 62.300 -0.172 0.000 0.851 51 V CB 0.316 32.073 31.823 -0.110 0.000 1.000 51 V HN 0.132 8.242 8.190 -0.134 0.000 0.456 52 I N 1.194 121.604 120.570 -0.266 0.000 3.728 52 I HA 0.376 nan 4.170 nan 0.000 0.307 52 I C -1.003 175.016 176.117 -0.162 0.000 1.276 52 I CA 0.087 61.234 61.300 -0.254 0.000 1.285 52 I CB 0.705 38.434 38.000 -0.453 0.000 1.038 52 I HN 0.688 8.703 8.210 -0.326 0.000 0.445 53 D N -1.442 118.884 120.400 -0.122 0.000 2.599 53 D HA 0.089 nan 4.640 nan 0.000 0.252 53 D C -1.329 174.964 176.300 -0.012 0.000 1.232 53 D CA -0.868 53.115 54.000 -0.028 0.000 0.819 53 D CB 1.976 42.809 40.800 0.054 0.000 1.401 53 D HN -0.728 7.557 8.370 -0.142 0.000 0.429 54 D N -2.408 117.999 120.400 0.012 0.000 2.392 54 D HA -0.182 nan 4.640 nan 0.000 0.228 54 D C -0.136 176.178 176.300 0.023 0.000 1.003 54 D CA 1.152 55.159 54.000 0.012 0.000 0.917 54 D CB -0.988 39.822 40.800 0.016 0.000 0.890 54 D HN 0.335 8.717 8.370 0.021 0.000 0.532 55 A N -1.986 120.858 122.820 0.041 0.000 2.308 55 A HA 0.099 nan 4.320 nan 0.000 0.217 55 A C 0.783 178.395 177.584 0.045 0.000 1.216 55 A CA -0.205 51.868 52.037 0.060 0.000 0.864 55 A CB 0.139 19.209 19.000 0.117 0.000 0.902 55 A HN -0.501 7.805 8.150 0.046 -0.129 0.499 56 G N -0.280 108.526 108.800 0.010 0.000 2.149 56 G HA2 -0.304 nan 3.960 nan 0.000 0.235 56 G HA3 -0.304 nan 3.960 nan 0.000 0.235 56 G C -0.323 174.557 174.900 -0.034 0.000 1.018 56 G CA 0.283 45.373 45.100 -0.015 0.000 0.728 56 G HN -0.295 7.850 8.290 -0.000 0.145 0.508 57 T N 1.892 116.407 114.554 -0.065 0.000 2.870 57 T HA -0.056 nan 4.350 nan 0.000 0.300 57 T C -0.752 173.814 174.700 -0.224 0.000 0.989 57 T CA 1.694 63.707 62.100 -0.145 0.000 1.139 57 T CB 0.364 69.032 68.868 -0.332 0.000 0.920 57 T HN -0.529 7.986 8.240 -0.052 -0.307 0.537 58 E N 5.167 125.261 120.200 -0.176 0.000 2.202 58 E HA 0.776 nan 4.350 nan 0.000 0.272 58 E C -1.204 175.255 176.600 -0.236 0.000 0.951 58 E CA -0.699 55.578 56.400 -0.204 0.000 0.813 58 E CB 2.424 32.045 29.700 -0.132 0.000 1.151 58 E HN 0.287 8.587 8.360 -0.100 0.000 0.398 59 V N 2.167 121.877 119.914 -0.340 0.000 2.638 59 V HA 0.281 nan 4.120 nan 0.000 0.306 59 V C -1.240 174.696 176.094 -0.264 0.000 1.052 59 V CA -1.129 60.964 62.300 -0.345 0.000 0.885 59 V CB 3.676 35.017 31.823 -0.803 0.000 0.999 59 V HN 0.766 8.740 8.190 -0.359 0.000 0.424 60 H N 6.876 125.875 119.070 -0.118 0.000 3.118 60 H HA 0.237 nan 4.556 nan 0.000 0.266 60 H C -0.795 174.454 175.328 -0.131 0.000 1.465 60 H CA -0.240 55.757 56.048 -0.085 0.000 1.460 60 H CB -1.264 28.483 29.762 -0.026 0.000 1.661 60 H HN 0.423 8.804 8.280 0.167 0.000 0.516 61 A N 4.251 127.014 122.820 -0.095 0.000 2.386 61 A HA 0.127 nan 4.320 nan 0.000 0.248 61 A C -1.583 175.926 177.584 -0.125 0.000 1.082 61 A CA -0.223 51.764 52.037 -0.084 0.000 0.789 61 A CB 1.677 20.638 19.000 -0.065 0.000 1.025 61 A HN 0.501 8.562 8.150 -0.149 0.000 0.490 62 M N 1.372 120.866 119.600 -0.177 0.000 1.987 62 M HA 0.217 nan 4.480 nan 0.000 0.298 62 M C -1.665 174.458 176.300 -0.294 0.000 0.892 62 M CA -0.720 54.408 55.300 -0.286 0.000 0.885 62 M CB 1.077 33.467 32.600 -0.349 0.000 1.469 62 M HN -0.175 8.031 8.290 -0.140 0.000 0.389 63 A N 2.792 125.476 122.820 -0.227 0.000 2.276 63 A HA 0.548 nan 4.320 nan 0.000 0.316 63 A C -1.511 175.999 177.584 -0.124 0.000 1.229 63 A CA -1.520 50.438 52.037 -0.132 0.000 0.851 63 A CB 2.065 21.048 19.000 -0.029 0.000 1.165 63 A HN 0.840 8.872 8.150 -0.198 0.000 0.513 64 F N 3.408 123.368 119.950 0.015 0.000 2.504 64 F HA -0.118 nan 4.527 nan 0.000 0.369 64 F C 0.535 176.371 175.800 0.059 0.000 1.082 64 F CA 0.876 58.901 58.000 0.041 0.000 1.216 64 F CB 0.150 39.230 39.000 0.135 0.000 1.108 64 F HN 0.401 8.788 8.300 0.145 0.000 0.554 65 N N 4.249 123.089 118.700 0.234 0.000 2.713 65 N HA -0.407 nan 4.740 nan 0.000 0.251 65 N C 0.047 175.628 175.510 0.119 0.000 1.117 65 N CA 0.987 54.136 53.050 0.165 0.000 0.770 65 N CB -0.401 38.198 38.487 0.187 0.000 1.137 65 N HN 0.836 9.248 8.380 0.217 0.098 0.566 66 G N -6.570 102.282 108.800 0.086 0.000 2.176 66 G HA2 -0.425 nan 3.960 nan 0.000 0.253 66 G HA3 -0.425 nan 3.960 nan 0.000 0.253 66 G C -1.409 173.526 174.900 0.058 0.000 0.979 66 G CA 0.527 45.658 45.100 0.052 0.000 0.641 66 G HN -0.228 7.959 8.290 0.077 0.149 0.530 67 T N -4.144 110.466 114.554 0.094 0.000 2.924 67 T HA 0.383 nan 4.350 nan 0.000 0.291 67 T C -2.098 172.661 174.700 0.097 0.000 1.045 67 T CA -2.524 59.630 62.100 0.088 0.000 1.015 67 T CB 2.906 71.837 68.868 0.105 0.000 1.103 67 T HN -0.558 7.714 8.240 0.131 0.047 0.496 68 V N 1.409 121.366 119.914 0.073 0.000 2.376 68 V HA 0.453 nan 4.120 nan 0.000 0.287 68 V C -1.682 174.426 176.094 0.024 0.000 1.015 68 V CA -3.996 58.348 62.300 0.073 0.000 0.834 68 V CB 0.825 32.717 31.823 0.114 0.000 1.001 68 V HN 0.357 8.581 8.190 0.058 0.000 0.428 69 P HA 0.341 nan 4.420 nan 0.000 0.277 69 P C -1.253 176.134 177.300 0.144 0.000 1.271 69 P CA -1.247 61.877 63.100 0.039 0.000 0.795 69 P CB 1.544 33.227 31.700 -0.029 0.000 1.101 70 G N -1.328 107.593 108.800 0.203 0.000 2.594 70 G HA2 0.065 nan 3.960 nan 0.000 0.243 70 G HA3 0.065 nan 3.960 nan 0.000 0.243 70 G C -1.574 173.507 174.900 0.300 0.000 1.229 70 G CA -1.527 43.759 45.100 0.310 0.000 0.843 70 G HN 0.260 8.531 8.290 0.151 0.110 0.578 71 P HA -0.077 nan 4.420 nan 0.000 0.270 71 P C -1.137 176.249 177.300 0.144 0.000 1.223 71 P CA -0.331 62.917 63.100 0.247 0.000 0.785 71 P CB 0.704 32.534 31.700 0.217 0.000 0.923 72 L N 0.920 122.147 121.223 0.007 0.000 2.290 72 L HA 0.268 nan 4.340 nan 0.000 0.284 72 L C -1.399 175.395 176.870 -0.127 0.000 1.078 72 L CA -0.632 54.063 54.840 -0.241 0.000 0.815 72 L CB 1.367 43.161 42.059 -0.441 0.000 1.162 72 L HN 0.209 8.505 8.230 0.110 0.000 0.435 73 M N 6.420 125.923 119.600 -0.161 0.000 2.300 73 M HA 0.264 nan 4.480 nan 0.000 0.348 73 M C -1.695 174.532 176.300 -0.122 0.000 1.151 73 M CA -0.373 54.776 55.300 -0.251 0.000 1.046 73 M CB 1.825 33.949 32.600 -0.794 0.000 1.647 73 M HN -0.214 8.008 8.290 -0.114 0.000 0.451 74 V N 2.462 122.449 119.914 0.122 0.000 2.487 74 V HA 0.817 nan 4.120 nan 0.000 0.298 74 V C -1.029 175.200 176.094 0.225 0.000 1.028 74 V CA -1.268 61.024 62.300 -0.015 0.000 0.860 74 V CB 0.785 32.360 31.823 -0.413 0.000 0.991 74 V HN 0.189 8.835 8.190 0.760 0.000 0.427 75 V N 1.890 121.843 119.914 0.065 0.000 3.182 75 V HA 0.779 nan 4.120 nan 0.000 0.308 75 V C -1.906 174.160 176.094 -0.047 0.000 1.240 75 V CA -2.805 59.559 62.300 0.106 0.000 1.063 75 V CB 3.681 35.553 31.823 0.082 0.000 1.076 75 V HN 0.660 8.832 8.190 -0.031 0.000 0.446 76 H N -0.970 118.129 119.070 0.048 0.000 2.615 76 H HA 0.646 nan 4.556 nan 0.000 0.346 76 H C -0.953 174.381 175.328 0.010 0.000 1.200 76 H CA -1.777 54.297 56.048 0.043 0.000 1.264 76 H CB 2.725 32.511 29.762 0.039 0.000 1.699 76 H HN -0.204 8.492 8.280 0.250 -0.267 0.567 77 Q N 0.039 119.927 119.800 0.146 0.000 2.286 77 Q HA -0.477 nan 4.340 nan 0.000 0.290 77 Q C 0.218 176.223 176.000 0.007 0.000 1.049 77 Q CA 2.334 58.176 55.803 0.065 0.000 0.923 77 Q CB 0.340 29.129 28.738 0.085 0.000 1.183 77 Q HN 0.170 8.553 8.270 0.189 0.000 0.383 78 D N 4.307 124.658 120.400 -0.081 0.000 3.006 78 D HA -0.421 nan 4.640 nan 0.000 0.205 78 D C -0.500 175.640 176.300 -0.266 0.000 1.075 78 D CA 2.242 56.139 54.000 -0.173 0.000 1.000 78 D CB -0.831 39.919 40.800 -0.083 0.000 1.097 78 D HN 0.923 9.124 8.370 -0.088 0.117 0.426 79 D N -1.008 119.271 120.400 -0.202 0.000 2.411 79 D HA 0.459 nan 4.640 nan 0.000 0.251 79 D C -0.975 175.082 176.300 -0.405 0.000 1.201 79 D CA -0.122 53.788 54.000 -0.150 0.000 0.996 79 D CB 1.476 42.262 40.800 -0.024 0.000 1.101 79 D HN -0.671 7.552 8.370 -0.131 0.068 0.504 80 Y N -3.119 117.085 120.300 -0.161 0.000 2.377 80 Y HA 0.587 nan 4.550 nan 0.000 0.339 80 Y C -1.058 174.639 175.900 -0.337 0.000 1.011 80 Y CA -1.158 56.781 58.100 -0.268 0.000 1.093 80 Y CB 2.942 41.292 38.460 -0.184 0.000 1.201 80 Y HN 0.176 8.544 8.280 0.147 0.000 0.455 81 L N 2.329 123.240 121.223 -0.520 0.000 2.287 81 L HA 0.557 nan 4.340 nan 0.000 0.287 81 L C -2.176 174.494 176.870 -0.332 0.000 1.022 81 L CA -1.264 53.307 54.840 -0.448 0.000 0.814 81 L CB 2.272 43.820 42.059 -0.853 0.000 1.217 81 L HN 0.674 8.383 8.230 -0.869 0.000 0.420 82 E N 7.396 127.550 120.200 -0.077 0.000 2.155 82 E HA 0.613 nan 4.350 nan 0.000 0.264 82 E C -2.693 173.954 176.600 0.079 0.000 0.886 82 E CA -1.538 54.849 56.400 -0.022 0.000 0.752 82 E CB 3.193 32.872 29.700 -0.035 0.000 1.133 82 E HN 0.822 9.064 8.360 -0.012 0.110 0.414 83 L N 7.218 128.506 121.223 0.108 0.000 2.313 83 L HA 0.690 nan 4.340 nan 0.000 0.283 83 L C -2.093 174.852 176.870 0.125 0.000 1.013 83 L CA -1.289 53.651 54.840 0.166 0.000 0.816 83 L CB 3.002 45.203 42.059 0.237 0.000 1.236 83 L HN 0.782 9.063 8.230 0.086 0.000 0.419 84 T N 8.798 123.417 114.554 0.109 0.000 2.781 84 T HA 0.391 nan 4.350 nan 0.000 0.305 84 T C -1.919 172.839 174.700 0.097 0.000 1.001 84 T CA 0.158 62.309 62.100 0.085 0.000 0.950 84 T CB -0.109 68.796 68.868 0.061 0.000 0.955 84 T HN 0.619 8.932 8.240 0.122 0.000 0.471 85 L N 8.321 129.605 121.223 0.103 0.000 2.295 85 L HA 0.828 nan 4.340 nan 0.000 0.285 85 L C -2.267 174.664 176.870 0.100 0.000 1.035 85 L CA -1.260 53.650 54.840 0.117 0.000 0.806 85 L CB 2.621 44.763 42.059 0.140 0.000 1.214 85 L HN 0.390 8.680 8.230 0.099 0.000 0.426 86 I N 5.405 126.032 120.570 0.096 0.000 2.509 86 I HA 0.353 nan 4.170 nan 0.000 0.293 86 I C -2.416 173.741 176.117 0.066 0.000 1.020 86 I CA -1.095 60.249 61.300 0.074 0.000 1.088 86 I CB 2.966 41.002 38.000 0.061 0.000 1.267 86 I HN 0.569 8.844 8.210 0.108 0.000 0.430 87 N N 7.357 126.097 118.700 0.067 0.000 2.776 87 N HA 0.553 nan 4.740 nan 0.000 0.245 87 N C -2.830 172.715 175.510 0.060 0.000 1.121 87 N CA -3.390 49.702 53.050 0.069 0.000 0.852 87 N CB 1.609 40.168 38.487 0.120 0.000 1.142 87 N HN 0.551 8.972 8.380 0.067 0.000 0.514 88 P HA -0.083 nan 4.420 nan 0.000 0.269 88 P C 0.516 177.841 177.300 0.042 0.000 1.205 88 P CA 0.287 63.409 63.100 0.037 0.000 0.780 88 P CB 0.507 32.223 31.700 0.027 0.000 0.858 89 E N 1.116 121.338 120.200 0.036 0.000 2.472 89 E HA -0.258 nan 4.350 nan 0.000 0.200 89 E C 0.434 177.055 176.600 0.035 0.000 1.046 89 E CA 2.390 58.811 56.400 0.035 0.000 0.871 89 E CB -0.763 28.954 29.700 0.029 0.000 0.806 89 E HN 0.606 8.985 8.360 0.032 0.000 0.533 90 T N -5.267 109.307 114.554 0.034 0.000 3.085 90 T HA -0.071 nan 4.350 nan 0.000 0.263 90 T C 0.590 175.314 174.700 0.041 0.000 1.127 90 T CA -0.118 62.002 62.100 0.032 0.000 1.103 90 T CB -0.625 68.258 68.868 0.025 0.000 0.921 90 T HN 0.077 8.272 8.240 0.032 0.064 0.510 91 N N 1.450 120.181 118.700 0.052 0.000 2.445 91 N HA 0.057 nan 4.740 nan 0.000 0.264 91 N C 0.496 176.052 175.510 0.077 0.000 1.227 91 N CA -0.127 52.970 53.050 0.077 0.000 0.963 91 N CB 1.273 39.827 38.487 0.112 0.000 1.188 91 N HN -0.556 7.684 8.380 0.051 0.170 0.491 92 T N -4.011 110.596 114.554 0.087 0.000 2.985 92 T HA 0.190 nan 4.350 nan 0.000 0.254 92 T C -0.066 174.660 174.700 0.045 0.000 1.021 92 T CA -0.010 62.127 62.100 0.062 0.000 0.957 92 T CB 1.082 69.987 68.868 0.061 0.000 1.047 92 T HN 0.145 8.939 8.240 0.112 -0.486 0.511 93 L N 2.180 123.428 121.223 0.041 0.000 2.319 93 L HA 0.311 nan 4.340 nan 0.000 0.267 93 L C -1.023 175.690 176.870 -0.261 0.000 1.011 93 L CA -1.348 53.428 54.840 -0.107 0.000 0.818 93 L CB 2.342 44.291 42.059 -0.184 0.000 1.316 93 L HN -0.526 8.028 8.230 0.125 -0.249 0.432 94 M N 0.419 119.867 119.600 -0.253 0.000 2.242 94 M HA 0.052 nan 4.480 nan 0.000 0.344 94 M C -1.211 174.821 176.300 -0.448 0.000 1.140 94 M CA 0.038 55.219 55.300 -0.198 0.000 1.160 94 M CB 0.920 33.456 32.600 -0.107 0.000 1.491 94 M HN -0.122 8.064 8.290 -0.173 0.000 0.459 95 H N 2.147 121.221 119.070 0.007 0.000 3.008 95 H HA 0.552 nan 4.556 nan 0.000 0.354 95 H C -2.000 173.330 175.328 0.003 0.000 1.252 95 H CA -0.611 55.428 56.048 -0.014 0.000 1.117 95 H CB 4.602 34.358 29.762 -0.010 0.000 1.857 95 H HN 0.034 8.349 8.280 0.059 0.000 0.547 96 N N -0.800 117.995 118.700 0.158 0.000 3.439 96 N HA 0.584 nan 4.740 nan 0.000 0.313 96 N C -1.931 173.688 175.510 0.182 0.000 1.598 96 N CA -1.101 52.028 53.050 0.130 0.000 0.830 96 N CB 2.917 41.439 38.487 0.058 0.000 1.849 96 N HN -0.101 8.381 8.380 0.170 0.000 0.598 97 I N -0.410 120.214 120.570 0.090 0.000 2.610 97 I HA 0.059 nan 4.170 nan 0.000 0.289 97 I C -2.244 173.783 176.117 -0.150 0.000 1.163 97 I CA -0.736 60.546 61.300 -0.029 0.000 1.044 97 I CB 3.180 41.063 38.000 -0.196 0.000 1.251 97 I HN 0.179 8.428 8.210 0.064 0.000 0.424 98 D N 8.150 128.381 120.400 -0.282 0.000 2.381 98 D HA 0.286 nan 4.640 nan 0.000 0.235 98 D C -1.740 174.360 176.300 -0.334 0.000 1.068 98 D CA -2.067 51.775 54.000 -0.264 0.000 0.832 98 D CB 1.648 42.251 40.800 -0.328 0.000 1.101 98 D HN 0.602 8.669 8.370 -0.325 0.108 0.515 99 F N 4.769 124.573 119.950 -0.243 0.000 2.385 99 F HA 0.355 nan 4.527 nan 0.000 0.360 99 F C 1.113 176.807 175.800 -0.177 0.000 1.122 99 F CA -0.685 57.162 58.000 -0.254 0.000 1.090 99 F CB 1.251 39.943 39.000 -0.513 0.000 1.150 99 F HN 0.512 8.752 8.300 0.076 0.106 0.472 100 H N 7.673 126.781 119.070 0.063 0.000 2.491 100 H HA -0.277 nan 4.556 nan 0.000 0.290 100 H C 0.584 175.871 175.328 -0.068 0.000 1.050 100 H CA 2.314 58.406 56.048 0.073 0.000 1.309 100 H CB 0.015 29.912 29.762 0.226 0.000 1.392 100 H HN 0.860 9.205 8.280 0.109 0.000 0.554 101 A N -2.425 120.254 122.820 -0.234 0.000 2.167 101 A HA -0.067 nan 4.320 nan 0.000 0.214 101 A C -1.154 176.025 177.584 -0.676 0.000 1.151 101 A CA 0.616 52.046 52.037 -1.011 0.000 0.735 101 A CB 0.090 18.452 19.000 -1.064 0.000 0.802 101 A HN 0.282 8.371 8.150 -0.023 0.047 0.467 102 A N -2.256 120.137 122.820 -0.712 0.000 2.269 102 A HA 0.293 nan 4.320 nan 0.000 0.319 102 A C -0.772 176.610 177.584 -0.336 0.000 1.110 102 A CA -0.898 50.658 52.037 -0.802 0.000 0.847 102 A CB 1.216 19.390 19.000 -1.376 0.000 1.161 102 A HN -0.660 6.990 8.150 -0.541 0.176 0.497 103 T N 2.511 116.939 114.554 -0.210 0.000 2.809 103 T HA 0.243 nan 4.350 nan 0.000 0.284 103 T C -0.150 174.515 174.700 -0.058 0.000 0.992 103 T CA 0.058 62.099 62.100 -0.097 0.000 0.957 103 T CB 0.428 69.264 68.868 -0.053 0.000 0.942 103 T HN 0.359 8.481 8.240 -0.197 0.000 0.439 104 G N 3.932 112.706 108.800 -0.043 0.000 2.484 104 G HA2 -0.168 nan 3.960 nan 0.000 0.685 104 G HA3 -0.168 nan 3.960 nan 0.000 0.685 104 G C -1.510 173.381 174.900 -0.016 0.000 1.294 104 G CA -0.702 44.387 45.100 -0.018 0.000 0.879 104 G HN -0.190 8.073 8.290 -0.046 0.000 0.646 105 A N 0.104 122.924 122.820 -0.000 0.000 2.462 105 A HA -0.304 nan 4.320 nan 0.000 0.294 105 A C 0.294 177.880 177.584 0.004 0.000 1.461 105 A CA 1.003 53.044 52.037 0.006 0.000 0.765 105 A CB -1.646 17.363 19.000 0.015 0.000 1.071 105 A HN 0.376 8.528 8.150 0.003 0.000 0.401 106 L N -7.919 113.304 121.223 0.001 0.000 3.717 106 L HA -0.562 nan 4.340 nan 0.000 0.414 106 L C 0.359 177.227 176.870 -0.003 0.000 1.228 106 L CA 0.541 55.384 54.840 0.006 0.000 0.918 106 L CB -2.677 39.391 42.059 0.016 0.000 1.865 106 L HN 0.222 8.452 8.230 0.001 0.000 0.922 107 G N -4.549 104.236 108.800 -0.025 0.000 2.155 107 G HA2 -0.429 nan 3.960 nan 0.000 0.257 107 G HA3 -0.429 nan 3.960 nan 0.000 0.257 107 G C 0.012 174.891 174.900 -0.034 0.000 0.983 107 G CA 0.517 45.583 45.100 -0.055 0.000 0.676 107 G HN 0.617 8.783 8.290 -0.030 0.106 0.528 108 G N -2.606 106.193 108.800 -0.002 0.000 2.316 108 G HA2 -0.326 nan 3.960 nan 0.000 0.203 108 G HA3 -0.326 nan 3.960 nan 0.000 0.203 108 G C 1.065 175.991 174.900 0.042 0.000 0.999 108 G CA -0.022 45.107 45.100 0.047 0.000 0.649 108 G HN -0.042 8.047 8.290 -0.006 0.198 0.489 109 G N 3.438 112.245 108.800 0.013 0.000 2.475 109 G HA2 -0.347 nan 3.960 nan 0.000 0.220 109 G HA3 -0.347 nan 3.960 nan 0.000 0.220 109 G C 1.142 176.055 174.900 0.022 0.000 1.125 109 G CA 1.800 46.907 45.100 0.011 0.000 0.755 109 G HN -0.463 7.762 8.290 -0.005 0.061 0.565 110 G N -0.249 108.563 108.800 0.021 0.000 2.534 110 G HA2 -0.058 nan 3.960 nan 0.000 0.217 110 G HA3 -0.058 nan 3.960 nan 0.000 0.217 110 G C 0.496 175.412 174.900 0.027 0.000 1.128 110 G CA 0.577 45.690 45.100 0.021 0.000 0.784 110 G HN -0.482 7.798 8.290 0.018 0.021 0.542 111 L N -2.235 119.010 121.223 0.037 0.000 2.693 111 L HA 0.235 nan 4.340 nan 0.000 0.235 111 L C -0.220 176.682 176.870 0.053 0.000 1.127 111 L CA -0.318 54.548 54.840 0.043 0.000 0.914 111 L CB 1.128 43.217 42.059 0.050 0.000 1.193 111 L HN -0.532 7.554 8.230 0.040 0.168 0.502 112 T N -6.103 108.485 114.554 0.056 0.000 3.252 112 T HA 0.164 nan 4.350 nan 0.000 0.286 112 T C -0.180 174.559 174.700 0.064 0.000 1.013 112 T CA -1.508 60.634 62.100 0.070 0.000 0.914 112 T CB 0.459 69.382 68.868 0.091 0.000 1.131 112 T HN -0.786 7.320 8.240 0.049 0.164 0.529 113 E N 2.160 122.387 120.200 0.045 0.000 1.985 113 E HA 0.092 nan 4.350 nan 0.000 0.268 113 E C -0.449 176.174 176.600 0.039 0.000 1.219 113 E CA 0.184 56.604 56.400 0.034 0.000 0.942 113 E CB -0.629 29.079 29.700 0.013 0.000 1.045 113 E HN -0.165 8.218 8.360 0.038 0.000 0.413 114 I N 1.387 121.992 120.570 0.058 0.000 2.362 114 I HA 0.333 nan 4.170 nan 0.000 0.289 114 I C -1.261 174.891 176.117 0.060 0.000 0.994 114 I CA -2.054 59.283 61.300 0.061 0.000 1.158 114 I CB 1.134 39.180 38.000 0.077 0.000 1.315 114 I HN 0.136 8.392 8.210 0.076 0.000 0.451 115 N N 7.879 126.604 118.700 0.040 0.000 2.424 115 N HA 0.237 nan 4.740 nan 0.000 0.257 115 N C -2.495 173.047 175.510 0.054 0.000 1.250 115 N CA -1.088 51.982 53.050 0.033 0.000 0.946 115 N CB -0.173 38.326 38.487 0.020 0.000 1.175 115 N HN 0.486 9.253 8.380 0.035 -0.366 0.477 116 P HA -0.384 nan 4.420 nan 0.000 0.262 116 P C -0.321 177.006 177.300 0.046 0.000 1.199 116 P CA 1.552 64.690 63.100 0.063 0.000 0.763 116 P CB -0.362 31.372 31.700 0.056 0.000 0.790 117 G N 5.001 113.829 108.800 0.047 0.000 2.163 117 G HA2 -0.356 nan 3.960 nan 0.000 0.213 117 G HA3 -0.356 nan 3.960 nan 0.000 0.213 117 G C -0.910 174.012 174.900 0.037 0.000 0.991 117 G CA -0.155 44.968 45.100 0.037 0.000 0.653 117 G HN 0.969 9.117 8.290 0.054 0.174 0.518 118 E N -1.231 118.996 120.200 0.045 0.000 2.339 118 E HA 0.405 nan 4.350 nan 0.000 0.262 118 E C -1.840 174.791 176.600 0.052 0.000 0.934 118 E CA -1.574 54.853 56.400 0.044 0.000 0.802 118 E CB 3.594 33.319 29.700 0.043 0.000 1.275 118 E HN -0.315 8.037 8.360 0.053 0.040 0.427 119 K N -2.906 117.523 120.400 0.050 0.000 2.499 119 K HA 0.716 nan 4.320 nan 0.000 0.277 119 K C -1.670 174.963 176.600 0.054 0.000 1.025 119 K CA -1.308 55.012 56.287 0.056 0.000 0.900 119 K CB 3.657 36.187 32.500 0.049 0.000 1.494 119 K HN -0.096 8.180 8.250 0.043 0.000 0.442 120 T N -0.979 113.612 114.554 0.061 0.000 2.786 120 T HA 0.293 nan 4.350 nan 0.000 0.316 120 T C -2.352 172.388 174.700 0.066 0.000 1.503 120 T CA -0.377 61.759 62.100 0.060 0.000 1.019 120 T CB 2.323 71.230 68.868 0.066 0.000 1.415 120 T HN 0.233 8.514 8.240 0.068 0.000 0.496 121 I N 2.361 122.967 120.570 0.060 0.000 2.533 121 I HA 0.751 nan 4.170 nan 0.000 0.290 121 I C -1.471 174.688 176.117 0.070 0.000 1.056 121 I CA -0.899 60.439 61.300 0.062 0.000 1.057 121 I CB 3.174 41.197 38.000 0.039 0.000 1.240 121 I HN 0.222 8.464 8.210 0.053 0.000 0.423 122 L N 7.176 128.456 121.223 0.095 0.000 2.362 122 L HA 0.484 nan 4.340 nan 0.000 0.271 122 L C -2.555 174.371 176.870 0.093 0.000 1.002 122 L CA -1.502 53.406 54.840 0.113 0.000 0.818 122 L CB 4.486 46.651 42.059 0.177 0.000 1.298 122 L HN 0.873 9.167 8.230 0.105 0.000 0.420 123 R N 4.901 125.453 120.500 0.087 0.000 2.561 123 R HA 0.697 nan 4.340 nan 0.000 0.297 123 R C -1.561 174.820 176.300 0.136 0.000 0.969 123 R CA -0.935 55.193 56.100 0.046 0.000 0.879 123 R CB 2.618 32.929 30.300 0.017 0.000 1.178 123 R HN 0.192 8.521 8.270 0.097 0.000 0.445 124 F N 1.828 121.760 119.950 -0.029 0.000 2.599 124 F HA 0.340 nan 4.527 nan 0.000 0.311 124 F C -2.516 173.226 175.800 -0.097 0.000 1.076 124 F CA -2.375 55.589 58.000 -0.060 0.000 0.937 124 F CB 3.600 42.495 39.000 -0.175 0.000 1.282 124 F HN 0.318 8.404 8.300 -0.356 0.000 0.460 125 K N 1.485 121.884 120.400 -0.001 0.000 2.276 125 K HA 0.195 nan 4.320 nan 0.000 0.285 125 K C -0.125 176.377 176.600 -0.163 0.000 1.062 125 K CA -0.846 55.194 56.287 -0.412 0.000 0.918 125 K CB 0.857 33.106 32.500 -0.418 0.000 1.055 125 K HN 0.301 8.653 8.250 0.170 0.000 0.477 126 A N 8.515 131.158 122.820 -0.295 0.000 2.990 126 A HA 0.292 nan 4.320 nan 0.000 0.282 126 A C 0.331 177.851 177.584 -0.107 0.000 1.688 126 A CA -0.448 51.519 52.037 -0.117 0.000 1.391 126 A CB -1.148 17.758 19.000 -0.156 0.000 1.112 126 A HN 0.807 8.669 8.150 -0.479 0.000 0.588 127 T N -2.008 112.497 114.554 -0.082 0.000 2.962 127 T HA -0.196 nan 4.350 nan 0.000 0.270 127 T C 0.305 175.004 174.700 -0.003 0.000 1.088 127 T CA 1.617 63.685 62.100 -0.053 0.000 1.127 127 T CB 0.018 68.862 68.868 -0.041 0.000 0.883 127 T HN 0.150 8.316 8.240 -0.058 0.039 0.493 128 K N 0.585 120.989 120.400 0.007 0.000 2.323 128 K HA 0.490 nan 4.320 nan 0.000 0.259 128 K C -2.766 173.970 176.600 0.227 0.000 0.947 128 K CA -3.379 52.979 56.287 0.119 0.000 0.819 128 K CB 1.684 34.295 32.500 0.185 0.000 1.109 128 K HN -0.334 7.844 8.250 -0.062 0.036 0.429 129 P HA 0.006 nan 4.420 nan 0.000 0.282 129 P C -1.333 176.020 177.300 0.088 0.000 1.262 129 P CA -0.739 62.521 63.100 0.266 0.000 0.773 129 P CB 0.619 32.486 31.700 0.279 0.000 0.879 130 G N 0.731 109.471 108.800 -0.101 0.000 2.341 130 G HA2 0.011 nan 3.960 nan 0.000 0.293 130 G HA3 0.011 nan 3.960 nan 0.000 0.293 130 G C -2.589 171.936 174.900 -0.624 0.000 1.298 130 G CA 0.417 44.819 45.100 -1.164 0.000 0.868 130 G HN 0.043 8.363 8.290 0.230 0.108 0.540 131 V N -4.253 115.177 119.914 -0.807 0.000 2.427 131 V HA 1.006 nan 4.120 nan 0.000 0.286 131 V C -1.384 174.448 176.094 -0.436 0.000 1.034 131 V CA -2.833 59.276 62.300 -0.318 0.000 0.893 131 V CB -0.054 31.654 31.823 -0.193 0.000 0.982 131 V HN 0.368 7.916 8.190 -1.069 0.000 0.452 132 F N 4.319 124.238 119.950 -0.051 0.000 2.603 132 F HA 0.594 nan 4.527 nan 0.000 0.317 132 F C -0.951 174.854 175.800 0.008 0.000 1.066 132 F CA -1.683 56.331 58.000 0.023 0.000 0.941 132 F CB 4.140 43.189 39.000 0.082 0.000 1.291 132 F HN 0.554 9.035 8.300 0.301 0.000 0.472 133 V N -0.080 119.946 119.914 0.188 0.000 2.785 133 V HA 0.472 nan 4.120 nan 0.000 0.300 133 V C -1.308 174.696 176.094 -0.151 0.000 1.062 133 V CA -0.245 62.027 62.300 -0.046 0.000 1.029 133 V CB 0.480 32.259 31.823 -0.073 0.000 1.024 133 V HN 0.872 9.242 8.190 0.300 0.000 0.477 134 Y N 1.835 121.996 120.300 -0.231 0.000 2.524 134 Y HA 1.030 nan 4.550 nan 0.000 0.347 134 Y C -2.810 172.937 175.900 -0.254 0.000 1.005 134 Y CA -2.953 54.881 58.100 -0.444 0.000 1.025 134 Y CB 2.368 40.376 38.460 -0.754 0.000 1.275 134 Y HN 0.601 8.504 8.280 -0.457 0.102 0.460 135 H N -3.555 115.487 119.070 -0.047 0.000 2.987 135 H HA 0.433 nan 4.556 nan 0.000 0.316 135 H C -2.151 173.321 175.328 0.240 0.000 1.380 135 H CA -1.323 54.813 56.048 0.148 0.000 1.160 135 H CB 2.191 31.974 29.762 0.035 0.000 1.865 135 H HN 0.583 8.612 8.280 -0.419 0.000 0.521 136 C N 1.268 120.875 119.300 0.512 0.000 2.605 136 C HA 0.292 nan 4.460 nan 0.000 0.404 136 C C -1.326 173.834 174.990 0.283 0.000 1.284 136 C CA -0.794 58.428 59.018 0.340 0.000 2.199 136 C CB 0.034 27.936 27.740 0.271 0.000 2.647 136 C HN 0.146 8.737 8.230 0.602 0.000 0.604 137 A N 6.624 129.515 122.820 0.120 0.000 3.124 137 A HA 0.450 nan 4.320 nan 0.000 0.295 137 A C -3.132 174.444 177.584 -0.013 0.000 1.199 137 A CA -1.258 50.840 52.037 0.102 0.000 0.845 137 A CB 0.669 19.756 19.000 0.145 0.000 1.381 137 A HN 0.772 9.402 8.150 0.072 -0.437 0.537 138 P HA 0.403 nan 4.420 nan 0.000 0.282 138 P C -2.498 174.767 177.300 -0.059 0.000 1.262 138 P CA -1.796 61.203 63.100 -0.167 0.000 0.773 138 P CB -0.235 31.226 31.700 -0.398 0.000 0.879 139 P HA -0.274 nan 4.420 nan 0.000 0.258 139 P C 0.175 177.485 177.300 0.018 0.000 1.172 139 P CA 1.490 64.595 63.100 0.008 0.000 0.762 139 P CB -0.365 31.336 31.700 0.002 0.000 0.764 140 G N 3.572 112.399 108.800 0.045 0.000 2.179 140 G HA2 -0.257 nan 3.960 nan 0.000 0.260 140 G HA3 -0.257 nan 3.960 nan 0.000 0.260 140 G C -0.313 174.655 174.900 0.114 0.000 0.977 140 G CA 0.081 45.218 45.100 0.061 0.000 0.641 140 G HN 0.363 8.684 8.290 0.052 0.000 0.533 141 M N -2.366 117.322 119.600 0.147 0.000 2.821 141 M HA 0.150 nan 4.480 nan 0.000 0.432 141 M C 0.737 177.242 176.300 0.342 0.000 1.291 141 M CA -0.689 54.806 55.300 0.324 0.000 0.838 141 M CB 0.152 32.983 32.600 0.385 0.000 1.505 141 M HN -0.016 8.266 8.290 0.093 0.064 0.523 142 V N 3.694 123.730 119.914 0.204 0.000 2.214 142 V HA -0.287 nan 4.120 nan 0.000 0.247 142 V C -0.167 176.068 176.094 0.234 0.000 1.051 142 V CA 6.246 68.661 62.300 0.192 0.000 1.003 142 V CB -3.196 28.720 31.823 0.155 0.000 0.635 142 V HN 0.227 8.514 8.190 0.161 0.000 0.447 143 P HA -0.221 nan 4.420 nan 0.000 0.216 143 P C 1.036 178.474 177.300 0.230 0.000 1.150 143 P CA 3.054 66.240 63.100 0.144 0.000 0.843 143 P CB -0.396 31.348 31.700 0.073 0.000 0.787 144 W N -0.452 120.918 121.300 0.118 0.000 2.338 144 W HA -0.363 nan 4.660 nan 0.000 0.304 144 W C 1.378 177.990 176.519 0.155 0.000 1.212 144 W CA 3.369 60.792 57.345 0.129 0.000 1.264 144 W CB -0.626 28.979 29.460 0.240 0.000 1.142 144 W HN -0.209 8.244 8.180 0.465 0.006 0.512 145 H N -2.407 116.673 119.070 0.017 0.000 2.389 145 H HA -0.358 nan 4.556 nan 0.000 0.299 145 H C 2.595 177.888 175.328 -0.058 0.000 1.081 145 H CA 4.455 60.413 56.048 -0.150 0.000 1.345 145 H CB 0.481 30.236 29.762 -0.011 0.000 1.393 145 H HN -0.553 8.061 8.280 0.556 0.000 0.520 146 V N -0.534 119.464 119.914 0.141 0.000 2.358 146 V HA -0.274 nan 4.120 nan 0.000 0.246 146 V C 2.515 178.623 176.094 0.024 0.000 1.047 146 V CA 4.476 66.812 62.300 0.061 0.000 1.035 146 V CB -0.344 31.459 31.823 -0.033 0.000 0.658 146 V HN -0.256 8.053 8.190 0.199 0.000 0.452 147 V N -6.958 112.991 119.914 0.057 0.000 3.630 147 V HA 0.014 nan 4.120 nan 0.000 0.273 147 V C 0.168 176.375 176.094 0.188 0.000 1.248 147 V CA 1.608 63.974 62.300 0.111 0.000 1.170 147 V CB -1.715 30.225 31.823 0.194 0.000 0.899 147 V HN 0.183 8.421 8.190 0.080 0.000 0.457 148 S N -0.135 115.604 115.700 0.066 0.000 2.572 148 S HA 0.261 nan 4.470 nan 0.000 0.228 148 S C -0.180 174.495 174.600 0.125 0.000 0.963 148 S CA -0.281 57.954 58.200 0.058 0.000 0.939 148 S CB 0.719 63.731 63.200 -0.314 0.000 0.804 148 S HN -0.660 7.440 8.310 -0.018 0.198 0.480 149 G N -0.153 108.714 108.800 0.111 0.000 2.136 149 G HA2 -0.434 nan 3.960 nan 0.000 0.242 149 G HA3 -0.434 nan 3.960 nan 0.000 0.242 149 G C -0.630 174.296 174.900 0.043 0.000 0.989 149 G CA 0.532 45.674 45.100 0.071 0.000 0.682 149 G HN -0.335 7.804 8.290 0.062 0.188 0.522 150 M N 2.970 122.583 119.600 0.022 0.000 3.422 150 M HA -0.025 nan 4.480 nan 0.000 0.248 150 M C -2.509 173.980 176.300 0.315 0.000 1.433 150 M CA -0.431 54.894 55.300 0.043 0.000 1.592 150 M CB -1.311 31.223 32.600 -0.109 0.000 1.078 150 M HN -0.526 7.767 8.290 0.005 0.000 0.578 151 N N -1.296 117.588 118.700 0.306 0.000 3.046 151 N HA 0.735 nan 4.740 nan 0.000 0.243 151 N C -1.935 173.470 175.510 -0.174 0.000 1.452 151 N CA -0.649 52.480 53.050 0.133 0.000 0.882 151 N CB 3.242 41.745 38.487 0.026 0.000 1.425 151 N HN -0.281 8.201 8.380 0.247 0.046 0.517 152 G N -3.408 104.939 108.800 -0.754 0.000 2.510 152 G HA2 0.420 nan 3.960 nan 0.000 0.277 152 G HA3 0.420 nan 3.960 nan 0.000 0.277 152 G C -3.310 171.012 174.900 -0.964 0.000 1.223 152 G CA 0.051 44.631 45.100 -0.867 0.000 0.887 152 G HN 0.693 8.507 8.290 -0.794 0.000 0.485 153 A N -2.153 120.170 122.820 -0.829 0.000 2.609 153 A HA 1.078 nan 4.320 nan 0.000 0.291 153 A C -2.434 175.069 177.584 -0.136 0.000 1.096 153 A CA -0.945 50.852 52.037 -0.401 0.000 0.684 153 A CB 3.337 22.106 19.000 -0.385 0.000 1.282 153 A HN -0.060 7.652 8.150 -0.730 0.000 0.412 154 I N -5.769 114.830 120.570 0.048 0.000 2.934 154 I HA 0.991 nan 4.170 nan 0.000 0.306 154 I C -2.552 173.593 176.117 0.047 0.000 1.110 154 I CA -2.161 59.172 61.300 0.055 0.000 1.019 154 I CB 4.529 42.643 38.000 0.190 0.000 1.227 154 I HN 0.616 8.890 8.210 0.107 0.000 0.434 155 M N 2.934 122.528 119.600 -0.009 0.000 2.190 155 M HA 0.587 nan 4.480 nan 0.000 0.312 155 M C -2.252 174.085 176.300 0.062 0.000 0.990 155 M CA -1.347 53.973 55.300 0.034 0.000 0.927 155 M CB 3.394 35.967 32.600 -0.046 0.000 1.571 155 M HN 0.705 8.853 8.290 -0.063 0.104 0.427 156 V N 7.535 127.556 119.914 0.177 0.000 2.270 156 V HA 0.433 nan 4.120 nan 0.000 0.263 156 V C -0.659 175.557 176.094 0.203 0.000 1.066 156 V CA -0.970 61.414 62.300 0.140 0.000 0.857 156 V CB -1.113 30.815 31.823 0.175 0.000 1.099 156 V HN 1.148 9.390 8.190 0.259 0.103 0.476 157 L N 8.156 129.384 121.223 0.008 0.000 2.452 157 L HA 0.171 nan 4.340 nan 0.000 0.267 157 L C -2.008 174.888 176.870 0.043 0.000 1.188 157 L CA -1.515 53.294 54.840 -0.052 0.000 0.821 157 L CB 0.343 42.204 42.059 -0.331 0.000 1.102 157 L HN 0.284 8.422 8.230 -0.154 0.000 0.470 158 P HA 0.104 nan 4.420 nan 0.000 0.274 158 P C -0.052 177.372 177.300 0.208 0.000 1.237 158 P CA -0.288 62.887 63.100 0.124 0.000 0.793 158 P CB 0.659 32.411 31.700 0.086 0.000 0.977 159 R N 2.280 122.888 120.500 0.181 0.000 2.083 159 R HA -0.271 nan 4.340 nan 0.000 0.237 159 R C 1.388 177.755 176.300 0.112 0.000 1.137 159 R CA 3.255 59.443 56.100 0.147 0.000 0.951 159 R CB -1.246 29.087 30.300 0.056 0.000 0.851 159 R HN 0.575 8.926 8.270 0.136 0.000 0.434 160 E N -1.721 118.550 120.200 0.117 0.000 2.416 160 E HA -0.084 nan 4.350 nan 0.000 0.189 160 E C -0.007 176.677 176.600 0.141 0.000 1.091 160 E CA -0.882 55.599 56.400 0.135 0.000 0.889 160 E CB -1.795 28.002 29.700 0.162 0.000 1.015 160 E HN -0.061 8.358 8.360 0.120 0.013 0.479 161 G N -0.445 108.401 108.800 0.077 0.000 2.782 161 G HA2 -0.452 nan 3.960 nan 0.000 0.228 161 G HA3 -0.452 nan 3.960 nan 0.000 0.228 161 G C -1.477 173.288 174.900 -0.226 0.000 1.372 161 G CA -0.456 44.600 45.100 -0.074 0.000 0.862 161 G HN -0.481 7.689 8.290 0.135 0.201 0.547 162 L N 0.219 121.221 121.223 -0.367 0.000 2.436 162 L HA 0.061 nan 4.340 nan 0.000 0.265 162 L C -0.239 176.274 176.870 -0.595 0.000 1.168 162 L CA 0.247 54.825 54.840 -0.438 0.000 0.815 162 L CB 0.530 42.369 42.059 -0.366 0.000 1.109 162 L HN 0.315 8.377 8.230 -0.281 0.000 0.462 163 H N -0.700 118.322 119.070 -0.080 0.000 3.016 163 H HA 0.485 nan 4.556 nan 0.000 0.362 163 H C -1.822 173.497 175.328 -0.014 0.000 1.233 163 H CA -1.522 54.485 56.048 -0.069 0.000 1.124 163 H CB 4.528 34.269 29.762 -0.036 0.000 1.850 163 H HN -0.245 8.041 8.280 0.009 0.000 0.549 164 D N -0.753 119.622 120.400 -0.041 0.000 2.478 164 D HA 0.100 nan 4.640 nan 0.000 0.269 164 D C 1.829 178.156 176.300 0.046 0.000 1.232 164 D CA -1.742 52.174 54.000 -0.140 0.000 1.059 164 D CB 1.099 41.702 40.800 -0.328 0.000 1.104 164 D HN 0.002 8.346 8.370 -0.044 0.000 0.566 165 G N -2.919 105.911 108.800 0.050 0.000 2.462 165 G HA2 -0.306 nan 3.960 nan 0.000 0.220 165 G HA3 -0.306 nan 3.960 nan 0.000 0.220 165 G C 0.580 175.508 174.900 0.047 0.000 1.121 165 G CA 2.340 47.479 45.100 0.064 0.000 0.758 165 G HN 0.553 8.869 8.290 0.043 0.000 0.559 166 K N -0.224 120.198 120.400 0.036 0.000 2.493 166 K HA 0.139 nan 4.320 nan 0.000 0.207 166 K C -0.163 176.444 176.600 0.011 0.000 1.033 166 K CA -1.358 54.942 56.287 0.021 0.000 1.161 166 K CB -0.416 32.096 32.500 0.019 0.000 0.873 166 K HN -0.524 7.908 8.250 0.038 -0.160 0.491 167 G N -2.113 106.695 108.800 0.014 0.000 2.245 167 G HA2 -0.487 nan 3.960 nan 0.000 0.264 167 G HA3 -0.487 nan 3.960 nan 0.000 0.264 167 G C -0.169 174.769 174.900 0.063 0.000 0.985 167 G CA 0.452 45.538 45.100 -0.023 0.000 0.625 167 G HN -0.043 8.190 8.290 0.035 0.078 0.536 168 K N 2.184 122.622 120.400 0.063 0.000 2.414 168 K HA -0.117 nan 4.320 nan 0.000 0.272 168 K C -0.743 175.919 176.600 0.102 0.000 0.993 168 K CA -0.057 56.269 56.287 0.064 0.000 0.964 168 K CB 0.780 33.280 32.500 -0.000 0.000 0.925 168 K HN -0.563 7.750 8.250 0.031 -0.045 0.487 169 A N 2.502 125.360 122.820 0.062 0.000 2.440 169 A HA 0.203 nan 4.320 nan 0.000 0.251 169 A C -0.648 176.781 177.584 -0.259 0.000 1.089 169 A CA 0.089 52.024 52.037 -0.169 0.000 0.779 169 A CB 0.423 19.335 19.000 -0.145 0.000 1.022 169 A HN 0.253 8.437 8.150 0.058 0.000 0.492 170 L N 4.416 125.412 121.223 -0.379 0.000 2.337 170 L HA 0.125 nan 4.340 nan 0.000 0.269 170 L C -1.071 175.747 176.870 -0.087 0.000 1.018 170 L CA -0.850 53.733 54.840 -0.429 0.000 0.876 170 L CB 0.453 42.044 42.059 -0.780 0.000 1.236 170 L HN 0.003 7.823 8.230 -0.493 0.115 0.436 171 T N 6.062 120.660 114.554 0.072 0.000 2.749 171 T HA 0.352 nan 4.350 nan 0.000 0.287 171 T C -0.642 174.235 174.700 0.296 0.000 0.970 171 T CA -0.721 61.432 62.100 0.088 0.000 0.980 171 T CB 0.458 69.304 68.868 -0.036 0.000 0.924 171 T HN 0.208 8.476 8.240 0.046 0.000 0.456 172 Y N 3.824 124.245 120.300 0.203 0.000 2.376 172 Y HA 0.235 nan 4.550 nan 0.000 0.325 172 Y C -1.138 174.745 175.900 -0.029 0.000 1.199 172 Y CA -2.035 56.068 58.100 0.005 0.000 1.206 172 Y CB 1.334 39.726 38.460 -0.113 0.000 1.229 172 Y HN 0.201 8.656 8.280 -0.193 -0.291 0.480 173 D N 1.470 121.943 120.400 0.122 0.000 2.277 173 D HA 0.062 nan 4.640 nan 0.000 0.209 173 D C -0.175 176.190 176.300 0.108 0.000 0.970 173 D CA 2.040 56.078 54.000 0.063 0.000 0.874 173 D CB 1.087 41.912 40.800 0.041 0.000 0.982 173 D HN 0.607 8.911 8.370 0.086 0.118 0.504 174 K N -2.270 118.225 120.400 0.157 0.000 2.512 174 K HA 0.393 nan 4.320 nan 0.000 0.263 174 K C -2.175 174.417 176.600 -0.014 0.000 0.966 174 K CA -1.320 54.999 56.287 0.054 0.000 0.851 174 K CB 4.838 37.313 32.500 -0.042 0.000 1.395 174 K HN -0.461 7.879 8.250 0.151 0.000 0.440 175 I N -0.226 120.231 120.570 -0.188 0.000 2.656 175 I HA 0.633 nan 4.170 nan 0.000 0.292 175 I C -2.547 173.363 176.117 -0.345 0.000 1.144 175 I CA -1.126 60.020 61.300 -0.257 0.000 1.038 175 I CB 2.717 40.606 38.000 -0.185 0.000 1.244 175 I HN -0.034 8.024 8.210 -0.254 0.000 0.420 176 Y N 4.462 124.742 120.300 -0.034 0.000 2.512 176 Y HA 0.431 nan 4.550 nan 0.000 0.348 176 Y C -2.351 173.537 175.900 -0.020 0.000 0.990 176 Y CA -2.048 56.007 58.100 -0.076 0.000 1.033 176 Y CB 4.324 42.688 38.460 -0.160 0.000 1.259 176 Y HN 0.435 8.738 8.280 0.039 0.000 0.461 177 Y N 3.088 123.385 120.300 -0.005 0.000 2.328 177 Y HA 0.510 nan 4.550 nan 0.000 0.333 177 Y C -1.769 174.032 175.900 -0.163 0.000 0.958 177 Y CA -2.277 55.778 58.100 -0.076 0.000 1.167 177 Y CB 1.197 39.620 38.460 -0.062 0.000 1.151 177 Y HN 0.596 8.850 8.280 0.168 0.127 0.470 178 V N 10.012 129.605 119.914 -0.536 0.000 2.334 178 V HA 0.238 nan 4.120 nan 0.000 0.281 178 V C -1.521 173.992 176.094 -0.968 0.000 1.016 178 V CA -1.262 60.556 62.300 -0.803 0.000 0.832 178 V CB 1.261 32.585 31.823 -0.831 0.000 0.999 178 V HN 0.829 8.790 8.190 -0.200 0.109 0.439 179 G N 6.804 115.058 108.800 -0.911 0.000 2.347 179 G HA2 0.372 nan 3.960 nan 0.000 0.314 179 G HA3 0.372 nan 3.960 nan 0.000 0.314 179 G C -2.430 172.320 174.900 -0.250 0.000 1.126 179 G CA -1.360 43.396 45.100 -0.573 0.000 0.929 179 G HN 0.288 8.077 8.290 -0.836 0.000 0.441 180 E N 5.919 126.064 120.200 -0.091 0.000 2.227 180 E HA 0.359 nan 4.350 nan 0.000 0.282 180 E C -2.459 174.117 176.600 -0.039 0.000 1.015 180 E CA -1.027 55.461 56.400 0.146 0.000 0.823 180 E CB 2.112 32.066 29.700 0.424 0.000 1.081 180 E HN 0.065 8.367 8.360 -0.096 0.000 0.396 181 Q N 6.030 125.731 119.800 -0.164 0.000 2.353 181 Q HA 0.285 nan 4.340 nan 0.000 0.268 181 Q C -2.308 173.402 176.000 -0.483 0.000 1.045 181 Q CA -2.230 53.339 55.803 -0.390 0.000 0.811 181 Q CB 3.942 32.279 28.738 -0.668 0.000 1.305 181 Q HN 0.809 9.002 8.270 -0.129 0.000 0.447 182 D N 3.731 123.893 120.400 -0.396 0.000 2.392 182 D HA 0.288 nan 4.640 nan 0.000 0.228 182 D C -1.142 174.981 176.300 -0.295 0.000 1.074 182 D CA -1.310 52.503 54.000 -0.311 0.000 0.838 182 D CB -0.123 40.600 40.800 -0.128 0.000 1.067 182 D HN 0.063 8.246 8.370 -0.311 0.000 0.511 183 F N 2.456 122.323 119.950 -0.138 0.000 2.397 183 F HA 0.217 nan 4.527 nan 0.000 0.331 183 F C -0.983 174.704 175.800 -0.187 0.000 1.090 183 F CA -1.006 56.976 58.000 -0.029 0.000 1.065 183 F CB 3.402 42.361 39.000 -0.068 0.000 1.184 183 F HN 0.289 8.484 8.300 -0.175 0.000 0.499 184 Y N 0.262 120.738 120.300 0.292 0.000 2.646 184 Y HA 0.191 nan 4.550 nan 0.000 0.334 184 Y C -1.729 174.289 175.900 0.197 0.000 1.004 184 Y CA -1.645 56.580 58.100 0.207 0.000 1.301 184 Y CB -0.186 38.361 38.460 0.146 0.000 1.093 184 Y HN 0.085 8.759 8.280 0.656 0.000 0.530 185 V N 4.714 124.805 119.914 0.295 0.000 2.385 185 V HA 0.228 nan 4.120 nan 0.000 0.269 185 V C -1.551 174.772 176.094 0.381 0.000 1.043 185 V CA -3.186 59.263 62.300 0.249 0.000 0.906 185 V CB -0.239 31.581 31.823 -0.005 0.000 0.995 185 V HN 0.268 8.629 8.190 0.284 0.000 0.467 186 P HA 0.033 nan 4.420 nan 0.000 0.268 186 P C -2.030 175.463 177.300 0.321 0.000 1.208 186 P CA -0.047 63.238 63.100 0.308 0.000 0.777 186 P CB 0.636 32.533 31.700 0.327 0.000 0.875 187 R N -0.020 120.588 120.500 0.180 0.000 2.807 187 R HA 0.733 nan 4.340 nan 0.000 0.276 187 R C -0.981 175.335 176.300 0.027 0.000 0.979 187 R CA -1.477 54.657 56.100 0.056 0.000 0.928 187 R CB 3.846 34.091 30.300 -0.092 0.000 1.191 187 R HN 0.041 8.400 8.270 0.148 0.000 0.471 188 D N 1.407 121.800 120.400 -0.012 0.000 2.447 188 D HA 0.022 nan 4.640 nan 0.000 0.265 188 D C 1.415 177.701 176.300 -0.025 0.000 1.250 188 D CA -1.325 52.667 54.000 -0.014 0.000 1.046 188 D CB 0.555 41.339 40.800 -0.027 0.000 1.095 188 D HN 0.514 8.865 8.370 -0.031 0.000 0.555 189 E N -2.511 117.677 120.200 -0.019 0.000 2.401 189 E HA -0.247 nan 4.350 nan 0.000 0.199 189 E C 0.409 176.990 176.600 -0.033 0.000 1.023 189 E CA 2.161 58.548 56.400 -0.021 0.000 0.859 189 E CB -0.797 28.895 29.700 -0.014 0.000 0.780 189 E HN 0.437 8.788 8.360 -0.014 0.000 0.523 190 N N -2.942 115.733 118.700 -0.042 0.000 2.236 190 N HA 0.022 nan 4.740 nan 0.000 0.196 190 N C 0.314 175.779 175.510 -0.075 0.000 1.114 190 N CA 0.029 53.049 53.050 -0.049 0.000 0.859 190 N CB 1.167 39.628 38.487 -0.042 0.000 0.982 190 N HN -0.469 8.054 8.380 -0.041 -0.167 0.493 191 G N 0.147 108.889 108.800 -0.098 0.000 2.143 191 G HA2 -0.475 nan 3.960 nan 0.000 0.249 191 G HA3 -0.475 nan 3.960 nan 0.000 0.249 191 G C -1.292 173.458 174.900 -0.250 0.000 0.981 191 G CA 0.286 45.288 45.100 -0.163 0.000 0.665 191 G HN 0.073 8.177 8.290 -0.080 0.138 0.528 192 K N 1.054 121.351 120.400 -0.172 0.000 2.201 192 K HA 0.224 nan 4.320 nan 0.000 0.278 192 K C -0.433 176.096 176.600 -0.118 0.000 1.027 192 K CA -1.391 54.806 56.287 -0.150 0.000 0.909 192 K CB 1.700 34.164 32.500 -0.060 0.000 1.062 192 K HN -0.575 7.837 8.250 -0.116 -0.232 0.465 193 Y N 3.673 123.988 120.300 0.025 0.000 2.620 193 Y HA -0.222 nan 4.550 nan 0.000 0.330 193 Y C 0.043 175.943 175.900 0.001 0.000 1.186 193 Y CA 1.145 59.270 58.100 0.043 0.000 1.467 193 Y CB 0.288 38.795 38.460 0.078 0.000 1.262 193 Y HN 0.350 8.596 8.280 -0.056 0.000 0.550 194 K N 4.997 125.493 120.400 0.159 0.000 2.154 194 K HA 0.070 nan 4.320 nan 0.000 0.264 194 K C -0.785 175.737 176.600 -0.129 0.000 1.008 194 K CA -0.300 55.946 56.287 -0.069 0.000 0.937 194 K CB 0.944 33.334 32.500 -0.184 0.000 1.002 194 K HN 0.260 8.662 8.250 0.253 0.000 0.469 195 K N 0.251 120.464 120.400 -0.311 0.000 2.328 195 K HA 0.518 nan 4.320 nan 0.000 0.246 195 K C -0.939 175.436 176.600 -0.376 0.000 0.955 195 K CA -1.047 55.144 56.287 -0.160 0.000 0.817 195 K CB 2.528 35.000 32.500 -0.046 0.000 1.208 195 K HN 0.022 8.056 8.250 -0.359 0.000 0.432 196 Y N -0.683 119.733 120.300 0.192 0.000 2.576 196 Y HA 0.264 nan 4.550 nan 0.000 0.346 196 Y C 0.295 176.324 175.900 0.215 0.000 1.018 196 Y CA -1.543 56.644 58.100 0.145 0.000 1.050 196 Y CB 3.778 42.246 38.460 0.013 0.000 1.280 196 Y HN 0.383 8.965 8.280 0.503 0.000 0.474 197 E N 0.863 121.224 120.200 0.269 0.000 2.447 197 E HA -0.017 nan 4.350 nan 0.000 0.195 197 E C -0.744 175.971 176.600 0.192 0.000 1.028 197 E CA 0.480 57.003 56.400 0.205 0.000 0.876 197 E CB 0.907 30.680 29.700 0.121 0.000 0.885 197 E HN 0.518 9.024 8.360 0.243 0.000 0.500 198 A N -1.680 121.185 122.820 0.075 0.000 2.574 198 A HA 0.281 nan 4.320 nan 0.000 0.297 198 A C -2.046 175.339 177.584 -0.331 0.000 1.062 198 A CA -2.084 49.934 52.037 -0.032 0.000 0.686 198 A CB 1.373 20.386 19.000 0.021 0.000 1.285 198 A HN -0.594 7.549 8.150 0.060 0.043 0.403 199 P HA -0.255 nan 4.420 nan 0.000 0.213 199 P C 1.413 178.731 177.300 0.030 0.000 1.176 199 P CA 2.763 65.763 63.100 -0.165 0.000 0.919 199 P CB 0.439 32.176 31.700 0.061 0.000 0.791 200 G N -5.151 103.714 108.800 0.108 0.000 2.499 200 G HA2 -0.364 nan 3.960 nan 0.000 0.221 200 G HA3 -0.364 nan 3.960 nan 0.000 0.221 200 G C 0.691 175.553 174.900 -0.065 0.000 1.109 200 G CA 1.757 46.886 45.100 0.049 0.000 0.749 200 G HN 0.605 8.957 8.290 0.102 0.000 0.568 201 D N 0.927 121.269 120.400 -0.097 0.000 2.264 201 D HA -0.145 nan 4.640 nan 0.000 0.208 201 D C 0.815 176.951 176.300 -0.275 0.000 0.966 201 D CA 2.019 55.972 54.000 -0.079 0.000 0.864 201 D CB -0.426 40.408 40.800 0.057 0.000 0.933 201 D HN -0.599 7.554 8.370 -0.102 0.156 0.499 202 A N -3.008 119.460 122.820 -0.587 0.000 2.267 202 A HA 0.154 nan 4.320 nan 0.000 0.213 202 A C 0.454 177.793 177.584 -0.408 0.000 1.192 202 A CA 0.317 51.776 52.037 -0.962 0.000 0.851 202 A CB 0.035 18.268 19.000 -1.278 0.000 0.881 202 A HN 0.069 7.815 8.150 -0.432 0.145 0.494 203 Y N 0.628 120.663 120.300 -0.443 0.000 2.030 203 Y HA -0.643 nan 4.550 nan 0.000 0.274 203 Y C 0.984 176.606 175.900 -0.465 0.000 1.153 203 Y CA 4.925 62.612 58.100 -0.689 0.000 1.115 203 Y CB 0.139 38.043 38.460 -0.928 0.000 0.969 203 Y HN -0.594 7.410 8.280 -0.170 0.174 0.488 204 E N -3.081 116.986 120.200 -0.222 0.000 2.065 204 E HA -0.483 nan 4.350 nan 0.000 0.201 204 E C 2.461 178.938 176.600 -0.206 0.000 1.016 204 E CA 3.561 59.846 56.400 -0.192 0.000 0.818 204 E CB -1.010 28.665 29.700 -0.042 0.000 0.749 204 E HN 0.328 8.662 8.360 -0.045 0.000 0.453 205 D N -1.862 118.459 120.400 -0.132 0.000 2.123 205 D HA -0.229 nan 4.640 nan 0.000 0.196 205 D C 2.524 178.784 176.300 -0.066 0.000 0.992 205 D CA 2.937 56.914 54.000 -0.039 0.000 0.833 205 D CB -0.319 40.538 40.800 0.095 0.000 0.954 205 D HN 0.191 8.486 8.370 -0.126 0.000 0.455 206 T N 3.272 117.733 114.554 -0.155 0.000 2.821 206 T HA -0.160 nan 4.350 nan 0.000 0.267 206 T C 2.199 176.786 174.700 -0.189 0.000 1.046 206 T CA 4.323 66.365 62.100 -0.096 0.000 1.139 206 T CB -0.163 68.684 68.868 -0.034 0.000 0.871 206 T HN 0.205 8.219 8.240 -0.242 0.082 0.454 207 V N 2.056 121.729 119.914 -0.402 0.000 2.515 207 V HA -0.417 nan 4.120 nan 0.000 0.250 207 V C 1.737 177.707 176.094 -0.206 0.000 1.058 207 V CA 4.682 66.748 62.300 -0.390 0.000 1.064 207 V CB -1.093 30.377 31.823 -0.588 0.000 0.675 207 V HN 0.374 8.240 8.190 -0.541 0.000 0.461 208 K N -1.384 118.930 120.400 -0.143 0.000 2.097 208 K HA -0.230 nan 4.320 nan 0.000 0.205 208 K C 2.578 179.168 176.600 -0.018 0.000 1.050 208 K CA 2.198 58.446 56.287 -0.066 0.000 0.938 208 K CB -0.986 31.492 32.500 -0.037 0.000 0.718 208 K HN -0.544 7.595 8.250 -0.165 0.012 0.442 209 V N -0.364 119.562 119.914 0.019 0.000 2.358 209 V HA -0.310 nan 4.120 nan 0.000 0.246 209 V C 2.810 178.973 176.094 0.114 0.000 1.047 209 V CA 3.731 66.103 62.300 0.120 0.000 1.035 209 V CB -0.664 31.291 31.823 0.221 0.000 0.658 209 V HN -0.742 7.448 8.190 0.000 0.000 0.452 210 M N -0.750 118.790 119.600 -0.100 0.000 2.117 210 M HA -0.428 nan 4.480 nan 0.000 0.262 210 M C 2.398 178.569 176.300 -0.215 0.000 1.065 210 M CA 4.210 59.244 55.300 -0.443 0.000 1.114 210 M CB -0.368 31.960 32.600 -0.454 0.000 1.361 210 M HN -0.073 8.157 8.290 -0.099 0.000 0.408 211 R N -2.580 117.854 120.500 -0.109 0.000 2.193 211 R HA -0.236 nan 4.340 nan 0.000 0.229 211 R C 1.404 177.704 176.300 -0.001 0.000 1.110 211 R CA 2.648 58.715 56.100 -0.054 0.000 0.988 211 R CB -0.424 29.847 30.300 -0.048 0.000 0.871 211 R HN -0.211 7.984 8.270 -0.110 0.009 0.458 212 T N -5.263 109.313 114.554 0.038 0.000 3.072 212 T HA -0.090 nan 4.350 nan 0.000 0.266 212 T C 0.870 175.628 174.700 0.097 0.000 1.127 212 T CA 0.346 62.487 62.100 0.068 0.000 1.107 212 T CB -0.018 68.904 68.868 0.091 0.000 0.910 212 T HN -0.563 7.561 8.240 0.044 0.142 0.513 213 L N -3.373 117.924 121.223 0.123 0.000 4.429 213 L HA -0.425 nan 4.340 nan 0.000 0.422 213 L C -1.304 175.707 176.870 0.236 0.000 1.149 213 L CA 0.598 55.540 54.840 0.169 0.000 0.972 213 L CB -2.122 39.992 42.059 0.092 0.000 2.059 213 L HN -0.181 7.914 8.230 0.085 0.187 0.870 214 T N 1.084 115.796 114.554 0.264 0.000 2.842 214 T HA 0.432 nan 4.350 nan 0.000 0.308 214 T C -2.212 172.508 174.700 0.034 0.000 1.041 214 T CA -1.940 60.239 62.100 0.133 0.000 0.964 214 T CB 0.923 69.839 68.868 0.080 0.000 0.972 214 T HN -0.620 7.736 8.240 0.284 0.055 0.460 215 P HA 0.164 nan 4.420 nan 0.000 0.275 215 P C -0.325 176.807 177.300 -0.280 0.000 1.227 215 P CA -0.511 62.165 63.100 -0.707 0.000 0.781 215 P CB 0.937 32.186 31.700 -0.751 0.000 0.906 216 T N -3.418 111.031 114.554 -0.175 0.000 2.985 216 T HA -0.076 nan 4.350 nan 0.000 0.266 216 T C 0.216 174.715 174.700 -0.334 0.000 1.076 216 T CA 1.309 63.356 62.100 -0.087 0.000 1.135 216 T CB 0.423 69.380 68.868 0.148 0.000 0.890 216 T HN 0.142 8.245 8.240 -0.229 0.000 0.480 217 H N -1.453 117.544 119.070 -0.122 0.000 2.930 217 H HA 0.327 nan 4.556 nan 0.000 0.371 217 H C -2.219 173.018 175.328 -0.152 0.000 1.169 217 H CA -0.651 55.342 56.048 -0.092 0.000 1.157 217 H CB 3.834 33.592 29.762 -0.007 0.000 1.789 217 H HN -0.544 7.713 8.280 -0.002 0.022 0.547 218 V N 2.703 122.578 119.914 -0.064 0.000 2.462 218 V HA 0.524 nan 4.120 nan 0.000 0.288 218 V C -1.501 174.450 176.094 -0.238 0.000 1.020 218 V CA -0.446 61.742 62.300 -0.187 0.000 0.857 218 V CB 0.991 32.683 31.823 -0.217 0.000 1.013 218 V HN -0.148 8.007 8.190 -0.057 0.000 0.431 219 V N 1.318 121.099 119.914 -0.221 0.000 3.074 219 V HA 0.762 nan 4.120 nan 0.000 0.314 219 V C -1.789 174.219 176.094 -0.143 0.000 1.117 219 V CA -3.118 59.050 62.300 -0.219 0.000 1.014 219 V CB 3.736 35.548 31.823 -0.018 0.000 1.057 219 V HN 0.744 8.796 8.190 -0.229 0.000 0.438 220 F N 0.716 120.601 119.950 -0.109 0.000 2.443 220 F HA 0.542 nan 4.527 nan 0.000 0.335 220 F C 0.610 176.319 175.800 -0.151 0.000 1.104 220 F CA -3.259 54.648 58.000 -0.154 0.000 1.013 220 F CB 1.382 40.298 39.000 -0.141 0.000 1.136 220 F HN -0.062 8.172 8.300 -0.109 0.000 0.470 221 N N 4.338 123.040 118.700 0.004 0.000 2.721 221 N HA -0.490 nan 4.740 nan 0.000 0.249 221 N C 0.019 175.529 175.510 -0.000 0.000 1.072 221 N CA 1.148 54.160 53.050 -0.063 0.000 0.710 221 N CB -0.449 37.977 38.487 -0.102 0.000 0.993 221 N HN 0.784 9.139 8.380 -0.042 0.000 0.547 222 G N -6.365 102.462 108.800 0.046 0.000 2.225 222 G HA2 -0.380 nan 3.960 nan 0.000 0.254 222 G HA3 -0.380 nan 3.960 nan 0.000 0.254 222 G C -1.544 173.440 174.900 0.140 0.000 0.988 222 G CA 0.267 45.450 45.100 0.139 0.000 0.625 222 G HN 0.220 8.504 8.290 0.021 0.018 0.527 223 A N -1.989 120.869 122.820 0.063 0.000 2.612 223 A HA 0.268 nan 4.320 nan 0.000 0.293 223 A C -1.684 175.896 177.584 -0.006 0.000 1.075 223 A CA -0.736 51.310 52.037 0.016 0.000 0.680 223 A CB 2.225 21.210 19.000 -0.024 0.000 1.279 223 A HN -0.751 7.368 8.150 0.043 0.057 0.411 224 V N 0.029 119.934 119.914 -0.016 0.000 2.529 224 V HA -0.261 nan 4.120 nan 0.000 0.292 224 V C 1.004 177.076 176.094 -0.037 0.000 1.028 224 V CA 2.131 64.413 62.300 -0.030 0.000 1.074 224 V CB -1.194 30.630 31.823 0.001 0.000 0.958 224 V HN 0.537 8.608 8.190 -0.017 0.108 0.481 225 G N 6.370 115.134 108.800 -0.059 0.000 2.179 225 G HA2 -0.436 nan 3.960 nan 0.000 0.260 225 G HA3 -0.436 nan 3.960 nan 0.000 0.260 225 G C 0.379 175.236 174.900 -0.071 0.000 0.977 225 G CA 0.321 45.377 45.100 -0.074 0.000 0.641 225 G HN 0.695 8.939 8.290 -0.077 0.000 0.533 226 A N 2.581 125.372 122.820 -0.048 0.000 1.869 226 A HA -0.281 nan 4.320 nan 0.000 0.218 226 A C 1.104 178.642 177.584 -0.076 0.000 1.203 226 A CA 2.824 54.834 52.037 -0.045 0.000 0.638 226 A CB -0.202 18.782 19.000 -0.026 0.000 0.831 226 A HN -0.225 7.739 8.150 -0.036 0.164 0.450 227 L N -3.094 118.072 121.223 -0.094 0.000 2.998 227 L HA 0.107 nan 4.340 nan 0.000 0.234 227 L C -1.299 175.457 176.870 -0.191 0.000 1.350 227 L CA -1.494 53.248 54.840 -0.162 0.000 1.202 227 L CB -2.241 39.699 42.059 -0.197 0.000 1.583 227 L HN 0.078 8.276 8.230 -0.054 0.000 0.456 228 T N -7.444 107.010 114.554 -0.167 0.000 2.865 228 T HA 0.512 nan 4.350 nan 0.000 0.294 228 T C 0.793 175.461 174.700 -0.052 0.000 1.119 228 T CA -2.275 59.715 62.100 -0.183 0.000 1.007 228 T CB 3.536 72.180 68.868 -0.373 0.000 1.225 228 T HN -0.504 7.579 8.240 -0.123 0.083 0.515 229 G N 2.476 111.295 108.800 0.033 0.000 2.646 229 G HA2 -0.558 nan 3.960 nan 0.000 0.324 229 G HA3 -0.558 nan 3.960 nan 0.000 0.324 229 G C 0.468 175.385 174.900 0.028 0.000 1.195 229 G CA 2.349 47.477 45.100 0.046 0.000 0.976 229 G HN 0.650 9.005 8.290 0.107 0.000 0.546 230 D N 3.560 123.973 120.400 0.021 0.000 2.310 230 D HA -0.108 nan 4.640 nan 0.000 0.212 230 D C 0.672 176.989 176.300 0.027 0.000 0.965 230 D CA 2.064 56.081 54.000 0.029 0.000 0.879 230 D CB -0.439 40.379 40.800 0.030 0.000 0.921 230 D HN 0.385 8.765 8.370 0.017 0.000 0.510 231 K N -1.822 118.572 120.400 -0.010 0.000 2.514 231 K HA 0.113 nan 4.320 nan 0.000 0.207 231 K C -1.129 175.383 176.600 -0.147 0.000 1.035 231 K CA -0.938 55.319 56.287 -0.050 0.000 1.113 231 K CB 0.311 32.777 32.500 -0.058 0.000 0.846 231 K HN -0.288 7.821 8.250 -0.020 0.129 0.491 232 A N -0.343 122.409 122.820 -0.114 0.000 2.425 232 A HA 0.028 nan 4.320 nan 0.000 0.249 232 A C -0.048 177.339 177.584 -0.328 0.000 1.084 232 A CA 0.179 52.108 52.037 -0.179 0.000 0.781 232 A CB 1.004 19.990 19.000 -0.023 0.000 1.019 232 A HN -0.663 7.392 8.150 -0.047 0.066 0.490 233 M N 2.533 121.718 119.600 -0.691 0.000 2.255 233 M HA 0.109 nan 4.480 nan 0.000 0.336 233 M C -0.066 175.935 176.300 -0.497 0.000 1.135 233 M CA 0.660 55.336 55.300 -1.041 0.000 1.145 233 M CB 1.439 32.651 32.600 -2.314 0.000 1.473 233 M HN -0.047 7.786 8.290 -0.762 0.000 0.462 234 T N -3.884 110.603 114.554 -0.111 0.000 2.930 234 T HA 0.934 nan 4.350 nan 0.000 0.290 234 T C -1.413 173.371 174.700 0.140 0.000 1.052 234 T CA -2.747 59.387 62.100 0.056 0.000 1.017 234 T CB 2.932 71.854 68.868 0.090 0.000 1.137 234 T HN 0.165 8.456 8.240 0.085 0.000 0.511 235 A N 0.455 123.266 122.820 -0.015 0.000 2.467 235 A HA 0.696 nan 4.320 nan 0.000 0.301 235 A C -2.993 174.506 177.584 -0.140 0.000 1.126 235 A CA 0.107 52.080 52.037 -0.108 0.000 0.632 235 A CB 2.714 21.474 19.000 -0.400 0.000 1.331 235 A HN -0.031 8.092 8.150 -0.044 0.000 0.482 236 A N -3.383 119.371 122.820 -0.110 0.000 2.572 236 A HA 0.714 nan 4.320 nan 0.000 0.295 236 A C -1.396 176.195 177.584 0.012 0.000 1.072 236 A CA -1.498 50.518 52.037 -0.034 0.000 0.691 236 A CB 2.589 21.597 19.000 0.012 0.000 1.291 236 A HN -0.173 8.011 8.150 -0.085 -0.085 0.404 237 V N 0.974 120.921 119.914 0.055 0.000 2.644 237 V HA -0.271 nan 4.120 nan 0.000 0.305 237 V C 0.754 176.884 176.094 0.060 0.000 1.053 237 V CA 2.103 64.457 62.300 0.090 0.000 1.186 237 V CB -1.632 30.242 31.823 0.084 0.000 0.895 237 V HN 0.630 8.855 8.190 0.057 0.000 0.490 238 G N 8.050 116.882 108.800 0.053 0.000 2.232 238 G HA2 -0.314 nan 3.960 nan 0.000 0.226 238 G HA3 -0.314 nan 3.960 nan 0.000 0.226 238 G C -0.677 174.243 174.900 0.034 0.000 0.996 238 G CA -0.375 44.742 45.100 0.030 0.000 0.626 238 G HN 0.864 9.076 8.290 0.061 0.114 0.509 239 E N 2.510 122.744 120.200 0.058 0.000 2.338 239 E HA -0.017 nan 4.350 nan 0.000 0.272 239 E C -0.934 175.694 176.600 0.047 0.000 1.029 239 E CA 0.030 56.467 56.400 0.062 0.000 0.872 239 E CB 0.885 30.628 29.700 0.072 0.000 1.015 239 E HN 0.052 8.268 8.360 0.075 0.190 0.417 240 K N 3.059 123.455 120.400 -0.006 0.000 2.234 240 K HA 0.470 nan 4.320 nan 0.000 0.277 240 K C -1.229 175.246 176.600 -0.209 0.000 1.038 240 K CA -0.399 55.791 56.287 -0.162 0.000 0.888 240 K CB 0.863 33.319 32.500 -0.073 0.000 1.091 240 K HN 0.382 9.021 8.250 0.018 -0.378 0.467 241 V N 4.924 124.680 119.914 -0.264 0.000 2.680 241 V HA 0.694 nan 4.120 nan 0.000 0.309 241 V C -1.906 174.025 176.094 -0.272 0.000 1.052 241 V CA -1.396 60.837 62.300 -0.111 0.000 0.908 241 V CB 3.449 35.418 31.823 0.244 0.000 1.001 241 V HN 0.843 8.842 8.190 -0.318 0.000 0.431 242 L N 6.124 127.189 121.223 -0.264 0.000 2.287 242 L HA 0.776 nan 4.340 nan 0.000 0.287 242 L C -2.009 174.833 176.870 -0.047 0.000 1.022 242 L CA -1.068 53.631 54.840 -0.235 0.000 0.814 242 L CB 3.077 44.790 42.059 -0.577 0.000 1.217 242 L HN 0.610 8.582 8.230 -0.253 0.107 0.420 243 I N 7.633 128.251 120.570 0.081 0.000 2.330 243 I HA 0.306 nan 4.170 nan 0.000 0.286 243 I C -1.034 175.203 176.117 0.200 0.000 1.025 243 I CA -0.990 60.392 61.300 0.138 0.000 1.197 243 I CB 0.206 38.269 38.000 0.105 0.000 1.358 243 I HN 0.931 9.094 8.210 0.101 0.108 0.467 244 V N 8.400 128.421 119.914 0.178 0.000 2.546 244 V HA 0.353 nan 4.120 nan 0.000 0.284 244 V C -1.779 174.504 176.094 0.315 0.000 1.050 244 V CA -0.614 61.829 62.300 0.240 0.000 0.981 244 V CB 0.413 32.340 31.823 0.172 0.000 0.990 244 V HN 0.916 9.191 8.190 0.141 0.000 0.474 245 H N 7.844 127.061 119.070 0.244 0.000 2.771 245 H HA 0.723 nan 4.556 nan 0.000 0.361 245 H C -2.209 173.225 175.328 0.176 0.000 1.108 245 H CA -1.740 54.423 56.048 0.192 0.000 1.201 245 H CB 3.667 33.581 29.762 0.253 0.000 1.681 245 H HN 0.751 9.259 8.280 0.379 0.000 0.534 246 S N 3.227 119.097 115.700 0.284 0.000 2.569 246 S HA 0.722 nan 4.470 nan 0.000 0.280 246 S C -2.076 172.623 174.600 0.166 0.000 1.111 246 S CA -1.469 56.865 58.200 0.224 0.000 0.887 246 S CB 2.902 66.230 63.200 0.212 0.000 1.095 246 S HN 0.486 8.824 8.310 0.047 0.000 0.476 247 Q N 1.948 121.806 119.800 0.098 0.000 2.526 247 Q HA 0.307 nan 4.340 nan 0.000 0.238 247 Q C -0.948 175.054 176.000 0.003 0.000 0.866 247 Q CA -0.053 55.777 55.803 0.044 0.000 0.801 247 Q CB 3.233 32.000 28.738 0.049 0.000 1.380 247 Q HN 0.082 8.401 8.270 0.082 0.000 0.446 248 A N 7.976 130.775 122.820 -0.036 0.000 2.066 248 A HA -0.118 nan 4.320 nan 0.000 0.218 248 A C 0.566 178.092 177.584 -0.097 0.000 1.157 248 A CA 2.482 54.468 52.037 -0.085 0.000 0.670 248 A CB 0.144 19.045 19.000 -0.165 0.000 0.804 248 A HN 0.752 8.875 8.150 -0.045 0.000 0.453 249 N N -4.822 113.844 118.700 -0.057 0.000 2.297 249 N HA 0.060 nan 4.740 nan 0.000 0.208 249 N C -1.122 174.396 175.510 0.013 0.000 1.176 249 N CA 0.420 53.454 53.050 -0.027 0.000 0.882 249 N CB 2.976 41.456 38.487 -0.011 0.000 1.134 249 N HN -0.429 8.140 8.380 -0.046 -0.217 0.489 250 R N -0.988 119.517 120.500 0.008 0.000 2.740 250 R HA 0.163 nan 4.340 nan 0.000 0.273 250 R C -1.809 174.477 176.300 -0.023 0.000 0.998 250 R CA -1.002 55.109 56.100 0.018 0.000 0.900 250 R CB 2.598 32.926 30.300 0.046 0.000 1.223 250 R HN -0.450 8.119 8.270 -0.007 -0.304 0.466 251 D N 1.020 121.407 120.400 -0.022 0.000 2.390 251 D HA 0.030 nan 4.640 nan 0.000 0.236 251 D C -0.916 175.316 176.300 -0.113 0.000 1.189 251 D CA 0.835 54.764 54.000 -0.117 0.000 0.887 251 D CB 0.549 41.381 40.800 0.053 0.000 1.198 251 D HN 0.069 8.455 8.370 0.027 0.000 0.444 252 T N -0.347 114.055 114.554 -0.252 0.000 2.868 252 T HA 0.391 nan 4.350 nan 0.000 0.306 252 T C -2.639 171.939 174.700 -0.203 0.000 1.224 252 T CA -1.541 60.459 62.100 -0.165 0.000 1.012 252 T CB 1.924 70.715 68.868 -0.129 0.000 1.221 252 T HN 0.400 8.326 8.240 -0.523 0.000 0.499 253 R N 0.960 121.372 120.500 -0.145 0.000 2.629 253 R HA 0.618 nan 4.340 nan 0.000 0.275 253 R C -2.847 173.230 176.300 -0.371 0.000 1.719 253 R CA -3.125 52.896 56.100 -0.131 0.000 1.472 253 R CB 0.269 30.612 30.300 0.073 0.000 1.237 253 R HN 0.304 8.492 8.270 -0.137 0.000 0.589 254 P HA 0.061 nan 4.420 nan 0.000 0.267 254 P C -2.063 174.456 177.300 -1.302 0.000 1.200 254 P CA 0.432 62.877 63.100 -1.092 0.000 0.772 254 P CB 0.285 31.244 31.700 -1.235 0.000 0.855 255 H N 2.734 121.176 119.070 -1.047 0.000 3.026 255 H HA 0.359 nan 4.556 nan 0.000 0.352 255 H C -2.335 172.811 175.328 -0.304 0.000 1.090 255 H CA -0.495 55.153 56.048 -0.665 0.000 1.268 255 H CB 3.946 33.591 29.762 -0.194 0.000 1.816 255 H HN 0.511 8.247 8.280 -0.906 0.000 0.518 256 L N 7.282 128.211 121.223 -0.490 0.000 2.314 256 L HA 0.380 nan 4.340 nan 0.000 0.275 256 L C -1.281 175.534 176.870 -0.091 0.000 1.068 256 L CA -1.464 53.346 54.840 -0.050 0.000 0.894 256 L CB 1.007 43.041 42.059 -0.043 0.000 1.275 256 L HN 0.562 8.322 8.230 -0.784 0.000 0.432 257 I N 7.547 128.275 120.570 0.264 0.000 2.671 257 I HA -0.269 nan 4.170 nan 0.000 0.285 257 I C 0.364 176.594 176.117 0.188 0.000 1.148 257 I CA 1.976 63.469 61.300 0.322 0.000 1.386 257 I CB -1.175 37.025 38.000 0.334 0.000 1.406 257 I HN 0.739 9.156 8.210 0.344 0.000 0.540 258 G N 6.660 115.503 108.800 0.072 0.000 2.238 258 G HA2 -0.285 nan 3.960 nan 0.000 0.217 258 G HA3 -0.285 nan 3.960 nan 0.000 0.217 258 G C -1.021 173.913 174.900 0.057 0.000 0.996 258 G CA -0.451 44.633 45.100 -0.027 0.000 0.632 258 G HN 0.384 8.716 8.290 0.071 0.000 0.503 259 G N 0.356 109.134 108.800 -0.036 0.000 3.243 259 G HA2 0.370 nan 3.960 nan 0.000 0.248 259 G HA3 0.370 nan 3.960 nan 0.000 0.248 259 G C -3.060 171.282 174.900 -0.930 0.000 1.267 259 G CA -0.673 44.221 45.100 -0.345 0.000 0.906 259 G HN -0.100 7.963 8.290 -0.068 0.187 0.592 260 H N -3.540 114.880 119.070 -1.082 0.000 3.015 260 H HA 0.234 nan 4.556 nan 0.000 0.282 260 H C -0.805 174.141 175.328 -0.636 0.000 1.508 260 H CA -0.285 55.408 56.048 -0.592 0.000 1.209 260 H CB 3.467 33.056 29.762 -0.287 0.000 1.869 260 H HN -0.110 6.707 8.280 -2.437 0.000 0.591 261 G N -0.730 107.975 108.800 -0.158 0.000 3.565 261 G HA2 0.204 nan 3.960 nan 0.000 0.346 261 G HA3 0.204 nan 3.960 nan 0.000 0.346 261 G C -0.621 174.123 174.900 -0.260 0.000 1.363 261 G CA -0.549 44.279 45.100 -0.453 0.000 1.134 261 G HN 0.483 8.696 8.290 0.037 0.100 0.471 262 D N 6.162 126.533 120.400 -0.048 0.000 2.133 262 D HA -0.315 nan 4.640 nan 0.000 0.192 262 D C 0.223 176.202 176.300 -0.535 0.000 1.001 262 D CA 3.598 57.493 54.000 -0.175 0.000 0.844 262 D CB 0.455 41.296 40.800 0.068 0.000 0.944 262 D HN -0.262 8.199 8.370 0.151 0.000 0.447 263 Y N -5.253 114.921 120.300 -0.211 0.000 2.386 263 Y HA 0.260 nan 4.550 nan 0.000 0.334 263 Y C -2.042 173.515 175.900 -0.573 0.000 1.002 263 Y CA -0.829 56.997 58.100 -0.457 0.000 1.068 263 Y CB 3.625 41.714 38.460 -0.619 0.000 1.203 263 Y HN -0.491 7.818 8.280 0.049 -0.000 0.443 264 V N 1.969 121.583 119.914 -0.499 0.000 2.482 264 V HA 0.566 nan 4.120 nan 0.000 0.295 264 V C -1.366 174.523 176.094 -0.341 0.000 1.026 264 V CA -0.777 61.240 62.300 -0.471 0.000 0.856 264 V CB 2.586 34.032 31.823 -0.628 0.000 1.001 264 V HN 1.181 8.989 8.190 -0.466 0.103 0.424 265 W N 6.937 128.237 121.300 -0.001 0.000 2.085 265 W HA 0.323 nan 4.660 nan 0.000 0.392 265 W C 0.096 176.614 176.519 -0.001 0.000 0.862 265 W CA -0.889 56.479 57.345 0.039 0.000 1.542 265 W CB -1.021 28.507 29.460 0.113 0.000 1.672 265 W HN 1.014 9.387 8.180 0.323 0.000 0.309 266 A N 4.522 127.425 122.820 0.138 0.000 1.940 266 A HA -0.346 nan 4.320 nan 0.000 0.219 266 A C 0.633 178.293 177.584 0.127 0.000 1.176 266 A CA 3.217 55.346 52.037 0.153 0.000 0.631 266 A CB -0.483 18.617 19.000 0.165 0.000 0.814 266 A HN -0.197 7.974 8.150 0.072 0.022 0.446 267 T N -7.484 107.129 114.554 0.099 0.000 3.055 267 T HA -0.050 nan 4.350 nan 0.000 0.265 267 T C 1.561 176.223 174.700 -0.063 0.000 1.111 267 T CA -0.140 61.977 62.100 0.030 0.000 1.118 267 T CB -0.321 68.562 68.868 0.025 0.000 0.909 267 T HN -0.054 8.259 8.240 0.121 0.000 0.501 268 G N 0.852 109.628 108.800 -0.040 0.000 2.157 268 G HA2 -0.418 nan 3.960 nan 0.000 0.248 268 G HA3 -0.418 nan 3.960 nan 0.000 0.248 268 G C -1.396 173.162 174.900 -0.570 0.000 0.979 268 G CA 0.570 45.531 45.100 -0.232 0.000 0.650 268 G HN -0.517 7.655 8.290 0.094 0.175 0.529 269 K N 0.703 120.885 120.400 -0.364 0.000 2.293 269 K HA 0.429 nan 4.320 nan 0.000 0.267 269 K C 0.362 176.835 176.600 -0.212 0.000 1.010 269 K CA -2.932 53.098 56.287 -0.428 0.000 0.875 269 K CB -0.098 32.277 32.500 -0.209 0.000 1.106 269 K HN -0.712 7.393 8.250 -0.137 0.063 0.450 270 F N 4.005 123.841 119.950 -0.191 0.000 2.408 270 F HA -0.358 nan 4.527 nan 0.000 0.300 270 F C 1.159 176.983 175.800 0.039 0.000 1.090 270 F CA 2.605 60.457 58.000 -0.247 0.000 1.427 270 F CB -0.103 38.676 39.000 -0.368 0.000 1.070 270 F HN -0.086 7.692 8.300 -0.870 0.000 0.549 271 N N -2.577 116.236 118.700 0.188 0.000 2.467 271 N HA -0.017 nan 4.740 nan 0.000 0.184 271 N C -0.081 175.526 175.510 0.162 0.000 1.106 271 N CA 0.735 53.883 53.050 0.163 0.000 0.892 271 N CB 0.442 38.997 38.487 0.114 0.000 0.969 271 N HN -0.041 8.369 8.380 0.105 0.034 0.454 272 T N 3.479 118.148 114.554 0.191 0.000 2.753 272 T HA 0.383 nan 4.350 nan 0.000 0.297 272 T C -2.671 172.192 174.700 0.272 0.000 0.981 272 T CA -1.591 60.614 62.100 0.176 0.000 0.956 272 T CB 0.536 69.486 68.868 0.137 0.000 0.936 272 T HN -0.556 7.626 8.240 0.204 0.180 0.463 273 P HA 0.009 nan 4.420 nan 0.000 0.264 273 P C -2.160 175.167 177.300 0.044 0.000 1.179 273 P CA -1.053 62.144 63.100 0.162 0.000 0.763 273 P CB 0.084 31.835 31.700 0.086 0.000 0.806 274 P HA 0.006 nan 4.420 nan 0.000 0.277 274 P C -1.110 176.035 177.300 -0.258 0.000 1.240 274 P CA -0.727 62.068 63.100 -0.510 0.000 0.798 274 P CB 1.193 32.123 31.700 -1.284 0.000 0.979 275 D N 0.595 120.858 120.400 -0.227 0.000 2.339 275 D HA 0.147 nan 4.640 nan 0.000 0.245 275 D C 0.014 176.172 176.300 -0.236 0.000 1.115 275 D CA -0.244 53.660 54.000 -0.161 0.000 0.917 275 D CB 1.668 42.410 40.800 -0.097 0.000 1.192 275 D HN 0.192 8.339 8.370 -0.236 0.081 0.428 276 V N -5.118 114.664 119.914 -0.220 0.000 2.864 276 V HA 0.373 nan 4.120 nan 0.000 0.314 276 V C -0.790 175.154 176.094 -0.251 0.000 1.073 276 V CA -2.176 59.930 62.300 -0.324 0.000 0.956 276 V CB 2.889 34.490 31.823 -0.369 0.000 1.023 276 V HN -0.159 7.934 8.190 -0.161 0.000 0.435 277 D N 0.281 120.508 120.400 -0.288 0.000 2.772 277 D HA -0.339 nan 4.640 nan 0.000 0.233 277 D C -0.010 176.210 176.300 -0.133 0.000 1.143 277 D CA 1.694 55.553 54.000 -0.235 0.000 0.700 277 D CB -1.591 39.073 40.800 -0.227 0.000 1.076 277 D HN 0.088 8.127 8.370 -0.381 0.103 0.430 278 Q N -1.849 117.904 119.800 -0.078 0.000 2.352 278 Q HA 0.003 nan 4.340 nan 0.000 0.260 278 Q C 1.050 177.213 176.000 0.271 0.000 0.976 278 Q CA -0.013 55.845 55.803 0.091 0.000 0.881 278 Q CB 0.655 29.458 28.738 0.109 0.000 1.235 278 Q HN -0.434 7.739 8.270 -0.162 0.000 0.419 279 E N 2.464 122.839 120.200 0.291 0.000 2.132 279 E HA -0.060 nan 4.350 nan 0.000 0.193 279 E C -0.870 175.889 176.600 0.265 0.000 0.951 279 E CA 1.197 57.771 56.400 0.291 0.000 0.843 279 E CB 0.719 30.574 29.700 0.258 0.000 0.807 279 E HN 0.382 8.878 8.360 0.227 0.000 0.467 280 T N 0.868 115.581 114.554 0.265 0.000 3.011 280 T HA 0.311 nan 4.350 nan 0.000 0.303 280 T C -1.546 173.278 174.700 0.206 0.000 0.997 280 T CA -0.722 61.425 62.100 0.078 0.000 1.007 280 T CB 0.946 69.803 68.868 -0.018 0.000 1.017 280 T HN -0.519 7.870 8.240 0.249 0.000 0.443 281 W N 5.084 126.416 121.300 0.052 0.000 2.485 281 W HA 0.302 nan 4.660 nan 0.000 0.364 281 W C -2.259 174.345 176.519 0.141 0.000 1.171 281 W CA -2.471 54.920 57.345 0.077 0.000 1.304 281 W CB 1.369 30.858 29.460 0.049 0.000 1.335 281 W HN 0.109 7.896 8.180 -0.654 0.000 0.643 282 F N 0.573 120.629 119.950 0.177 0.000 2.507 282 F HA 0.440 nan 4.527 nan 0.000 0.325 282 F C -1.484 174.372 175.800 0.092 0.000 1.116 282 F CA -2.143 55.893 58.000 0.061 0.000 0.930 282 F CB 3.295 42.322 39.000 0.045 0.000 1.146 282 F HN -0.331 8.259 8.300 0.484 0.000 0.447 283 I N 6.872 127.035 120.570 -0.679 0.000 2.439 283 I HA 0.429 nan 4.170 nan 0.000 0.285 283 I C -2.253 173.416 176.117 -0.746 0.000 1.021 283 I CA -3.431 57.585 61.300 -0.473 0.000 1.091 283 I CB 3.391 41.283 38.000 -0.180 0.000 1.242 283 I HN 0.768 8.471 8.210 -0.846 0.000 0.439 284 P HA 0.143 nan 4.420 nan 0.000 0.272 284 P C -0.235 176.969 177.300 -0.159 0.000 1.223 284 P CA -0.650 62.248 63.100 -0.337 0.000 0.784 284 P CB 0.473 32.136 31.700 -0.062 0.000 0.923 285 G N -1.250 107.500 108.800 -0.083 0.000 2.340 285 G HA2 -0.392 nan 3.960 nan 0.000 0.245 285 G HA3 -0.392 nan 3.960 nan 0.000 0.245 285 G C 0.060 174.968 174.900 0.015 0.000 1.294 285 G CA -0.073 45.011 45.100 -0.026 0.000 0.896 285 G HN 0.067 8.648 8.290 -0.055 -0.324 0.522 286 G N 2.822 111.646 108.800 0.041 0.000 2.144 286 G HA2 -0.436 nan 3.960 nan 0.000 0.218 286 G HA3 -0.436 nan 3.960 nan 0.000 0.218 286 G C -1.735 173.281 174.900 0.193 0.000 0.988 286 G CA -0.051 45.134 45.100 0.142 0.000 0.659 286 G HN 0.823 9.010 8.290 0.018 0.114 0.522 287 A N -1.943 120.934 122.820 0.095 0.000 2.524 287 A HA 0.840 nan 4.320 nan 0.000 0.286 287 A C -2.872 174.744 177.584 0.053 0.000 1.203 287 A CA -1.623 50.465 52.037 0.084 0.000 0.736 287 A CB 3.206 22.219 19.000 0.022 0.000 1.322 287 A HN -0.560 7.614 8.150 0.041 0.000 0.424 288 A N -2.801 120.031 122.820 0.019 0.000 2.449 288 A HA 0.959 nan 4.320 nan 0.000 0.302 288 A C -1.994 175.600 177.584 0.017 0.000 1.048 288 A CA -1.453 50.611 52.037 0.044 0.000 0.708 288 A CB 2.804 21.818 19.000 0.024 0.000 1.274 288 A HN 0.285 8.417 8.150 -0.029 0.000 0.410 289 G N -1.743 107.129 108.800 0.119 0.000 2.630 289 G HA2 0.777 nan 3.960 nan 0.000 0.296 289 G HA3 0.777 nan 3.960 nan 0.000 0.296 289 G C -3.020 172.020 174.900 0.233 0.000 1.285 289 G CA -1.728 43.466 45.100 0.156 0.000 0.958 289 G HN 0.323 8.730 8.290 0.193 0.000 0.479 290 A N -2.302 120.690 122.820 0.285 0.000 2.455 290 A HA 0.958 nan 4.320 nan 0.000 0.300 290 A C -2.929 174.868 177.584 0.355 0.000 1.040 290 A CA -1.194 51.054 52.037 0.352 0.000 0.697 290 A CB 3.300 22.532 19.000 0.386 0.000 1.265 290 A HN 0.078 8.407 8.150 0.299 0.000 0.407 291 A N 2.156 125.111 122.820 0.225 0.000 2.371 291 A HA 0.997 nan 4.320 nan 0.000 0.311 291 A C -2.827 174.867 177.584 0.182 0.000 1.068 291 A CA -2.028 50.013 52.037 0.006 0.000 0.744 291 A CB 2.929 21.666 19.000 -0.439 0.000 1.239 291 A HN 0.506 8.809 8.150 0.256 0.000 0.435 292 F N 5.390 125.381 119.950 0.067 0.000 2.427 292 F HA 0.837 nan 4.527 nan 0.000 0.346 292 F C -2.732 173.156 175.800 0.146 0.000 1.120 292 F CA -1.754 56.338 58.000 0.153 0.000 1.033 292 F CB 3.134 42.268 39.000 0.223 0.000 1.126 292 F HN 0.727 9.165 8.300 0.229 0.000 0.462 293 Y N 8.577 128.798 120.300 -0.132 0.000 2.479 293 Y HA 0.394 nan 4.550 nan 0.000 0.338 293 Y C -2.525 173.231 175.900 -0.240 0.000 1.055 293 Y CA -1.302 56.705 58.100 -0.156 0.000 1.023 293 Y CB 4.176 42.426 38.460 -0.350 0.000 1.287 293 Y HN 0.846 8.978 8.280 -0.247 0.000 0.447 294 T N 10.005 124.085 114.554 -0.790 0.000 2.743 294 T HA 0.335 nan 4.350 nan 0.000 0.292 294 T C -0.804 173.269 174.700 -1.044 0.000 0.972 294 T CA -0.123 61.613 62.100 -0.606 0.000 0.967 294 T CB -0.039 68.701 68.868 -0.214 0.000 0.926 294 T HN 0.115 8.234 8.240 -0.708 -0.304 0.459 295 F N 6.530 126.100 119.950 -0.634 0.000 2.538 295 F HA -0.095 nan 4.527 nan 0.000 0.371 295 F C 0.981 176.654 175.800 -0.213 0.000 1.087 295 F CA 1.292 59.045 58.000 -0.413 0.000 1.250 295 F CB 0.618 39.487 39.000 -0.218 0.000 1.110 295 F HN 0.153 8.396 8.300 -0.094 0.000 0.570 296 Q N 1.767 121.603 119.800 0.059 0.000 2.245 296 Q HA 0.221 nan 4.340 nan 0.000 0.236 296 Q C -0.203 175.821 176.000 0.041 0.000 0.842 296 Q CA -0.297 55.524 55.803 0.030 0.000 0.945 296 Q CB 1.492 30.227 28.738 -0.005 0.000 1.122 296 Q HN 0.610 8.956 8.270 0.126 0.000 0.506 297 Q N -1.667 118.245 119.800 0.188 0.000 2.331 297 Q HA 0.582 nan 4.340 nan 0.000 0.272 297 Q C -2.620 173.600 176.000 0.368 0.000 1.062 297 Q CA -2.940 52.926 55.803 0.106 0.000 0.806 297 Q CB 2.901 31.582 28.738 -0.095 0.000 1.312 297 Q HN -0.858 7.641 8.270 0.382 0.000 0.431 298 P HA 0.380 nan 4.420 nan 0.000 0.277 298 P C -0.505 177.047 177.300 0.420 0.000 1.271 298 P CA -0.792 62.521 63.100 0.355 0.000 0.795 298 P CB 0.950 32.830 31.700 0.301 0.000 1.101 299 G N -2.434 106.554 108.800 0.312 0.000 2.462 299 G HA2 -0.244 nan 3.960 nan 0.000 0.685 299 G HA3 -0.244 nan 3.960 nan 0.000 0.685 299 G C -2.631 172.433 174.900 0.273 0.000 1.295 299 G CA -0.692 44.546 45.100 0.231 0.000 0.941 299 G HN 0.079 8.431 8.290 0.257 0.093 0.554 300 I N -2.453 118.213 120.570 0.161 0.000 2.396 300 I HA 0.784 nan 4.170 nan 0.000 0.292 300 I C -1.259 174.978 176.117 0.200 0.000 0.999 300 I CA -1.195 60.227 61.300 0.204 0.000 1.310 300 I CB 0.672 38.702 38.000 0.050 0.000 1.404 300 I HN -0.060 8.197 8.210 0.079 0.000 0.496 301 Y N 5.190 125.612 120.300 0.205 0.000 2.587 301 Y HA 0.439 nan 4.550 nan 0.000 0.337 301 Y C -1.389 174.688 175.900 0.296 0.000 1.065 301 Y CA -1.936 56.315 58.100 0.252 0.000 1.126 301 Y CB 3.973 42.627 38.460 0.323 0.000 1.279 301 Y HN 0.757 9.297 8.280 0.617 0.110 0.489 302 A N -0.814 122.298 122.820 0.486 0.000 2.335 302 A HA 0.483 nan 4.320 nan 0.000 0.304 302 A C -2.800 175.097 177.584 0.522 0.000 1.118 302 A CA -1.414 50.932 52.037 0.515 0.000 0.757 302 A CB 2.451 21.711 19.000 0.434 0.000 1.188 302 A HN 0.394 8.811 8.150 0.445 0.000 0.460 303 Y N 6.684 127.231 120.300 0.411 0.000 2.341 303 Y HA 0.564 nan 4.550 nan 0.000 0.340 303 Y C -2.224 173.870 175.900 0.323 0.000 0.997 303 Y CA -0.657 57.634 58.100 0.320 0.000 1.149 303 Y CB 1.647 40.323 38.460 0.359 0.000 1.171 303 Y HN 0.550 9.134 8.280 0.691 0.110 0.494 304 V N 1.772 121.638 119.914 -0.079 0.000 3.181 304 V HA 0.648 nan 4.120 nan 0.000 0.308 304 V C -2.715 173.295 176.094 -0.139 0.000 1.214 304 V CA -3.433 58.848 62.300 -0.032 0.000 1.053 304 V CB 4.281 35.974 31.823 -0.218 0.000 1.069 304 V HN 0.886 8.935 8.190 -0.235 0.000 0.441 305 N N 0.697 119.333 118.700 -0.107 0.000 2.406 305 N HA 0.088 nan 4.740 nan 0.000 0.251 305 N C -0.142 175.275 175.510 -0.154 0.000 1.069 305 N CA -0.452 52.524 53.050 -0.123 0.000 0.947 305 N CB 0.385 38.783 38.487 -0.147 0.000 1.111 305 N HN -0.257 7.995 8.380 -0.213 0.000 0.497 306 H N 5.786 124.747 119.070 -0.181 0.000 2.689 306 H HA -0.171 nan 4.556 nan 0.000 0.290 306 H C -0.382 174.884 175.328 -0.103 0.000 1.089 306 H CA 0.856 56.813 56.048 -0.151 0.000 1.194 306 H CB -0.405 29.243 29.762 -0.190 0.000 1.289 306 H HN 0.610 8.754 8.280 -0.041 0.112 0.616 307 N N 0.787 119.464 118.700 -0.038 0.000 2.678 307 N HA 0.063 nan 4.740 nan 0.000 0.231 307 N C 0.231 175.689 175.510 -0.087 0.000 1.038 307 N CA -1.803 51.234 53.050 -0.021 0.000 0.932 307 N CB -0.488 37.985 38.487 -0.023 0.000 1.176 307 N HN -0.661 7.774 8.380 -0.084 -0.106 0.511 308 L N 3.401 124.569 121.223 -0.091 0.000 2.270 308 L HA -0.419 nan 4.340 nan 0.000 0.217 308 L C 1.486 178.370 176.870 0.023 0.000 1.107 308 L CA 2.823 57.639 54.840 -0.039 0.000 0.772 308 L CB -0.381 41.682 42.059 0.007 0.000 0.902 308 L HN 0.047 8.234 8.230 -0.060 0.007 0.439 309 I N -0.988 119.574 120.570 -0.014 0.000 2.286 309 I HA -0.547 nan 4.170 nan 0.000 0.245 309 I C 1.937 178.016 176.117 -0.062 0.000 1.104 309 I CA 3.944 65.236 61.300 -0.014 0.000 1.397 309 I CB -0.428 37.559 38.000 -0.021 0.000 1.072 309 I HN -0.453 7.842 8.210 -0.024 -0.099 0.417 310 E N -0.470 119.668 120.200 -0.104 0.000 2.106 310 E HA -0.375 nan 4.350 nan 0.000 0.192 310 E C 2.458 178.904 176.600 -0.256 0.000 0.984 310 E CA 3.346 59.650 56.400 -0.160 0.000 0.806 310 E CB -0.259 29.350 29.700 -0.152 0.000 0.750 310 E HN -0.203 8.334 8.360 -0.087 -0.229 0.458 311 A N -0.763 121.862 122.820 -0.324 0.000 1.873 311 A HA -0.125 nan 4.320 nan 0.000 0.215 311 A C 1.520 178.700 177.584 -0.674 0.000 1.186 311 A CA 2.837 54.517 52.037 -0.594 0.000 0.616 311 A CB -0.061 18.478 19.000 -0.768 0.000 0.823 311 A HN -0.129 7.869 8.150 -0.252 0.000 0.442 312 F N -5.589 114.289 119.950 -0.119 0.000 2.678 312 F HA 0.167 nan 4.527 nan 0.000 0.305 312 F C 0.963 176.720 175.800 -0.071 0.000 1.090 312 F CA 1.304 59.254 58.000 -0.083 0.000 1.272 312 F CB 1.408 40.366 39.000 -0.070 0.000 1.060 312 F HN -0.115 8.029 8.300 -0.075 0.111 0.576 313 E N -1.198 119.028 120.200 0.044 0.000 2.367 313 E HA 0.104 nan 4.350 nan 0.000 0.204 313 E C 1.088 177.658 176.600 -0.050 0.000 0.840 313 E CA 0.714 57.117 56.400 0.006 0.000 1.051 313 E CB 1.418 31.114 29.700 -0.007 0.000 1.051 313 E HN -0.013 8.341 8.360 -0.011 0.000 0.509 314 L N -3.149 118.016 121.223 -0.096 0.000 2.477 314 L HA 0.123 nan 4.340 nan 0.000 0.220 314 L C 0.637 177.430 176.870 -0.127 0.000 1.106 314 L CA -0.259 54.502 54.840 -0.132 0.000 0.851 314 L CB 0.988 42.956 42.059 -0.151 0.000 0.994 314 L HN -0.225 7.943 8.230 -0.104 0.000 0.462 315 G N -3.338 105.359 108.800 -0.171 0.000 2.175 315 G HA2 -0.292 nan 3.960 nan 0.000 0.182 315 G HA3 -0.292 nan 3.960 nan 0.000 0.182 315 G C -0.921 173.742 174.900 -0.395 0.000 1.003 315 G CA -0.195 44.786 45.100 -0.197 0.000 0.666 315 G HN -0.527 7.652 8.290 -0.184 0.000 0.506 316 A N 1.371 123.849 122.820 -0.570 0.000 3.118 316 A HA 0.242 nan 4.320 nan 0.000 0.256 316 A C -2.474 174.545 177.584 -0.941 0.000 1.667 316 A CA -0.901 50.493 52.037 -1.072 0.000 1.338 316 A CB -1.253 17.187 19.000 -0.934 0.000 1.127 316 A HN -0.242 7.632 8.150 -0.461 0.000 0.634 317 A N 0.079 122.573 122.820 -0.543 0.000 2.455 317 A HA 0.882 nan 4.320 nan 0.000 0.300 317 A C -2.745 174.926 177.584 0.145 0.000 1.040 317 A CA -0.848 51.111 52.037 -0.129 0.000 0.697 317 A CB 3.210 22.011 19.000 -0.332 0.000 1.265 317 A HN -0.439 7.364 8.150 -0.487 0.055 0.407 318 A N 1.653 124.683 122.820 0.350 0.000 2.423 318 A HA 0.953 nan 4.320 nan 0.000 0.304 318 A C -1.984 175.775 177.584 0.292 0.000 1.104 318 A CA -1.669 50.483 52.037 0.190 0.000 0.757 318 A CB 3.043 22.154 19.000 0.185 0.000 1.313 318 A HN 0.850 9.276 8.150 0.460 0.000 0.423 319 H N -1.631 117.502 119.070 0.104 0.000 2.670 319 H HA 0.741 nan 4.556 nan 0.000 0.361 319 H C -1.509 173.854 175.328 0.058 0.000 1.169 319 H CA -2.981 53.170 56.048 0.172 0.000 1.198 319 H CB 4.334 34.176 29.762 0.132 0.000 1.700 319 H HN 0.633 8.877 8.280 -0.059 0.000 0.542 320 F N -0.560 119.523 119.950 0.222 0.000 2.518 320 F HA 0.342 nan 4.527 nan 0.000 0.323 320 F C -1.487 174.371 175.800 0.097 0.000 1.129 320 F CA -1.029 57.005 58.000 0.056 0.000 0.920 320 F CB 3.570 42.578 39.000 0.013 0.000 1.160 320 F HN 0.397 9.067 8.300 0.618 0.000 0.440 321 K N 4.910 125.420 120.400 0.183 0.000 2.334 321 K HA 0.529 nan 4.320 nan 0.000 0.265 321 K C -1.396 175.252 176.600 0.080 0.000 1.039 321 K CA -0.749 55.624 56.287 0.144 0.000 0.920 321 K CB 0.540 33.096 32.500 0.095 0.000 1.160 321 K HN 0.788 9.087 8.250 0.082 0.000 0.451 322 V N 6.421 126.393 119.914 0.096 0.000 2.427 322 V HA 0.576 nan 4.120 nan 0.000 0.286 322 V C -0.508 175.634 176.094 0.080 0.000 1.034 322 V CA -1.509 60.782 62.300 -0.016 0.000 0.893 322 V CB 1.657 33.400 31.823 -0.135 0.000 0.982 322 V HN 0.491 8.809 8.190 0.214 0.000 0.452 323 T N 3.888 118.469 114.554 0.046 0.000 2.943 323 T HA 0.667 nan 4.350 nan 0.000 0.284 323 T C -0.858 173.893 174.700 0.085 0.000 1.015 323 T CA -2.242 59.903 62.100 0.075 0.000 1.042 323 T CB 2.124 71.025 68.868 0.056 0.000 1.055 323 T HN 0.452 8.692 8.240 0.001 0.000 0.500 324 G N -0.705 108.157 108.800 0.103 0.000 2.362 324 G HA2 -0.092 nan 3.960 nan 0.000 0.288 324 G HA3 -0.092 nan 3.960 nan 0.000 0.288 324 G C -2.640 172.339 174.900 0.131 0.000 1.305 324 G CA -0.275 44.887 45.100 0.103 0.000 0.910 324 G HN -0.092 8.262 8.290 0.107 0.000 0.518 325 E N 0.009 120.280 120.200 0.118 0.000 2.249 325 E HA 0.154 nan 4.350 nan 0.000 0.280 325 E C -0.979 175.728 176.600 0.178 0.000 1.016 325 E CA -1.766 54.719 56.400 0.141 0.000 0.830 325 E CB 1.496 31.253 29.700 0.095 0.000 1.081 325 E HN 0.031 8.446 8.360 0.092 0.000 0.395 326 W N 4.285 125.619 121.300 0.057 0.000 2.216 326 W HA -0.152 nan 4.660 nan 0.000 0.326 326 W C -1.238 175.314 176.519 0.056 0.000 1.319 326 W CA -0.356 57.026 57.345 0.061 0.000 1.213 326 W CB 0.847 30.336 29.460 0.047 0.000 1.171 326 W HN 0.154 8.549 8.180 0.360 0.000 0.557 327 N N 8.618 126.952 118.700 -0.609 0.000 2.527 327 N HA 0.142 nan 4.740 nan 0.000 0.236 327 N C -0.159 175.099 175.510 -0.420 0.000 0.999 327 N CA -1.111 51.709 53.050 -0.384 0.000 0.935 327 N CB 0.598 38.892 38.487 -0.322 0.000 1.132 327 N HN 0.539 8.724 8.380 -1.060 -0.441 0.511 328 D N 6.444 126.810 120.400 -0.056 0.000 2.310 328 D HA -0.195 nan 4.640 nan 0.000 0.212 328 D C 0.593 176.922 176.300 0.050 0.000 0.965 328 D CA 2.471 56.542 54.000 0.119 0.000 0.879 328 D CB 0.092 41.010 40.800 0.197 0.000 0.921 328 D HN 0.575 8.959 8.370 0.024 0.000 0.510 329 D N -0.793 119.601 120.400 -0.011 0.000 2.149 329 D HA -0.082 nan 4.640 nan 0.000 0.201 329 D C 1.328 177.618 176.300 -0.017 0.000 0.972 329 D CA 1.874 55.871 54.000 -0.004 0.000 0.835 329 D CB 0.611 41.403 40.800 -0.013 0.000 0.966 329 D HN -0.358 8.167 8.370 -0.040 -0.179 0.476 330 L N -2.926 118.254 121.223 -0.073 0.000 2.044 330 L HA -0.188 nan 4.340 nan 0.000 0.205 330 L C 0.393 177.251 176.870 -0.019 0.000 1.075 330 L CA 1.134 55.933 54.840 -0.069 0.000 0.747 330 L CB 0.744 42.719 42.059 -0.140 0.000 0.903 330 L HN -0.771 7.584 8.230 -0.124 -0.200 0.435 331 M N -3.567 116.029 119.600 -0.008 0.000 2.365 331 M HA 0.118 nan 4.480 nan 0.000 0.287 331 M C -2.474 174.036 176.300 0.349 0.000 1.154 331 M CA -0.076 55.321 55.300 0.160 0.000 0.941 331 M CB 3.619 36.351 32.600 0.220 0.000 1.704 331 M HN -0.765 7.466 8.290 -0.098 0.000 0.479 332 T N 2.901 117.617 114.554 0.270 0.000 2.932 332 T HA 0.235 nan 4.350 nan 0.000 0.318 332 T C -0.937 173.846 174.700 0.138 0.000 1.265 332 T CA -0.342 61.910 62.100 0.254 0.000 1.036 332 T CB 2.037 71.024 68.868 0.199 0.000 1.209 332 T HN 0.152 8.506 8.240 0.190 0.000 0.484 333 S N 5.493 121.243 115.700 0.084 0.000 2.485 333 S HA 0.209 nan 4.470 nan 0.000 0.312 333 S C 1.100 175.718 174.600 0.030 0.000 1.102 333 S CA -0.707 57.512 58.200 0.033 0.000 1.066 333 S CB 0.026 63.215 63.200 -0.018 0.000 1.102 333 S HN 0.439 8.798 8.310 0.081 0.000 0.519 334 V N 6.945 126.880 119.914 0.035 0.000 2.358 334 V HA -0.142 nan 4.120 nan 0.000 0.246 334 V C 0.184 176.287 176.094 0.016 0.000 1.047 334 V CA 1.220 63.537 62.300 0.029 0.000 1.035 334 V CB 0.254 32.095 31.823 0.030 0.000 0.658 334 V HN 0.276 8.490 8.190 0.040 0.000 0.452 335 L N -1.304 119.926 121.223 0.011 0.000 2.518 335 L HA 0.214 nan 4.340 nan 0.000 0.262 335 L C -1.041 175.827 176.870 -0.004 0.000 0.982 335 L CA -0.447 54.395 54.840 0.003 0.000 0.873 335 L CB 1.758 43.819 42.059 0.004 0.000 1.198 335 L HN -0.745 7.493 8.230 0.014 0.000 0.427 336 A N 6.960 129.773 122.820 -0.012 0.000 2.507 336 A HA 0.135 nan 4.320 nan 0.000 0.235 336 A C -1.727 175.846 177.584 -0.018 0.000 1.070 336 A CA -1.382 50.642 52.037 -0.021 0.000 0.768 336 A CB -0.822 18.160 19.000 -0.030 0.000 1.011 336 A HN 0.104 8.247 8.150 -0.011 0.000 0.502 337 P HA -0.123 nan 4.420 nan 0.000 0.258 337 P C -1.559 175.730 177.300 -0.017 0.000 1.172 337 P CA 1.242 64.330 63.100 -0.019 0.000 0.762 337 P CB -0.529 31.156 31.700 -0.024 0.000 0.764 338 S N 2.489 118.181 115.700 -0.013 0.000 2.672 338 S HA 0.093 nan 4.470 nan 0.000 0.271 338 S C -0.443 174.151 174.600 -0.009 0.000 1.171 338 S CA -0.824 57.369 58.200 -0.012 0.000 0.817 338 S CB 1.120 64.314 63.200 -0.010 0.000 1.150 338 S HN -0.247 8.056 8.310 -0.012 0.000 0.478 339 G N 0.474 109.269 108.800 -0.008 0.000 2.187 339 G HA2 0.132 nan 3.960 nan 0.000 0.239 339 G HA3 0.132 nan 3.960 nan 0.000 0.239 339 G C -0.049 174.848 174.900 -0.006 0.000 1.200 339 G CA 0.692 45.788 45.100 -0.007 0.000 0.888 339 G HN 0.327 8.611 8.290 -0.009 0.000 0.482 340 T N 0.000 114.550 114.554 -0.006 0.000 3.816 340 T HA 0.000 nan 4.350 nan 0.000 0.228 340 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 340 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 340 T HN 0.000 8.236 8.240 -0.007 0.000 0.658