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 3fat_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRTVVVTTIM ESPYVMYKKN HEMFEGNDKY EGYCVDLASE IAKHIGIKYK DATA SEQUENCE IAIVPDGKYG ARDADTKIWN GMVGELVYGK AEIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLAKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVYEKMWTYM RSAEPSVFTR TTAEGVARVR KSKGKFAFLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGV ATPKGSSLRT PVNLAVLKLS EAGVLDKLKN DATA SEQUENCE KWWYDKGEcG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 R N -0.917 119.591 120.500 0.014 0.000 2.726 2 R HA 0.545 4.880 4.340 -0.008 0.000 0.272 2 R C -0.747 175.565 176.300 0.021 0.000 1.097 2 R CA -0.079 56.030 56.100 0.014 0.000 1.198 2 R CB 0.261 30.568 30.300 0.012 0.000 1.114 2 R HN 0.286 nan 8.270 nan 0.000 0.550 3 T N 1.798 116.363 114.554 0.019 0.000 2.728 3 T HA 0.193 4.539 4.350 -0.008 0.000 0.296 3 T C -0.072 174.652 174.700 0.040 0.000 0.940 3 T CA -0.602 61.514 62.100 0.027 0.000 1.013 3 T CB 1.045 69.918 68.868 0.008 0.000 0.912 3 T HN 0.332 nan 8.240 nan 0.000 0.484 4 V N 5.031 124.986 119.914 0.068 0.000 2.508 4 V HA 0.091 4.207 4.120 -0.008 0.000 0.281 4 V C 0.584 176.724 176.094 0.077 0.000 1.041 4 V CA -0.528 61.811 62.300 0.065 0.000 1.016 4 V CB 0.820 32.685 31.823 0.069 0.000 0.984 4 V HN 0.656 nan 8.190 nan 0.000 0.478 5 V N 6.635 126.573 119.914 0.041 0.000 2.470 5 V HA 0.156 4.272 4.120 -0.008 0.000 0.276 5 V C 0.207 176.312 176.094 0.019 0.000 1.040 5 V CA -0.163 62.156 62.300 0.033 0.000 1.008 5 V CB 1.237 33.068 31.823 0.014 0.000 0.990 5 V HN 0.606 nan 8.190 nan 0.000 0.477 6 V N 4.566 124.498 119.914 0.031 0.000 2.347 6 V HA 0.293 4.409 4.120 -0.008 0.000 0.280 6 V C 0.476 176.542 176.094 -0.047 0.000 1.021 6 V CA -0.234 62.058 62.300 -0.013 0.000 0.847 6 V CB 1.667 33.489 31.823 -0.003 0.000 0.990 6 V HN 0.931 nan 8.190 nan 0.000 0.444 7 T N 4.013 118.526 114.554 -0.068 0.000 2.856 7 T HA 0.562 4.907 4.350 -0.008 0.000 0.292 7 T C -0.101 174.528 174.700 -0.119 0.000 0.980 7 T CA 0.264 62.312 62.100 -0.087 0.000 1.091 7 T CB 1.104 69.926 68.868 -0.076 0.000 0.936 7 T HN 0.950 nan 8.240 nan 0.000 0.503 8 T N 3.368 117.827 114.554 -0.157 0.000 2.645 8 T HA 0.664 5.009 4.350 -0.008 0.000 0.300 8 T C -1.817 172.745 174.700 -0.231 0.000 1.210 8 T CA -0.670 61.316 62.100 -0.190 0.000 1.034 8 T CB 1.027 69.772 68.868 -0.204 0.000 1.537 8 T HN 0.674 nan 8.240 nan 0.000 0.492 9 I N 1.507 121.924 120.570 -0.256 0.000 2.802 9 I HA 0.496 4.661 4.170 -0.008 0.000 0.298 9 I C -0.797 175.183 176.117 -0.228 0.000 1.176 9 I CA -1.238 59.896 61.300 -0.276 0.000 1.025 9 I CB 1.997 39.737 38.000 -0.433 0.000 1.243 9 I HN 0.579 nan 8.210 nan 0.000 0.424 10 M N 5.425 124.907 119.600 -0.197 0.000 2.350 10 M HA 0.260 4.736 4.480 -0.008 0.000 0.338 10 M C -0.696 175.556 176.300 -0.079 0.000 1.559 10 M CA 0.397 55.600 55.300 -0.162 0.000 1.217 10 M CB -0.708 31.802 32.600 -0.150 0.000 1.808 10 M HN 0.409 nan 8.290 nan 0.000 0.458 11 E N 1.791 121.962 120.200 -0.049 0.000 2.428 11 E HA 0.308 4.653 4.350 -0.008 0.000 0.307 11 E C -1.319 175.295 176.600 0.024 0.000 0.902 11 E CA -0.076 56.348 56.400 0.041 0.000 0.799 11 E CB 1.183 30.944 29.700 0.102 0.000 1.351 11 E HN 0.524 nan 8.360 nan 0.000 0.392 12 S N 5.539 121.213 115.700 -0.044 0.000 2.549 12 S HA 0.293 4.758 4.470 -0.008 0.000 0.279 12 S C -1.905 172.355 174.600 -0.565 0.000 1.321 12 S CA -0.794 57.261 58.200 -0.243 0.000 1.054 12 S CB 0.907 64.044 63.200 -0.105 0.000 0.899 12 S HN 0.469 nan 8.310 nan 0.000 0.497 13 P HA 0.232 nan 4.420 nan 0.000 0.262 13 P C -0.163 176.654 177.300 -0.806 0.000 1.651 13 P CA -0.138 62.403 63.100 -0.932 0.000 1.119 13 P CB -0.052 30.920 31.700 -1.214 0.000 1.552 14 Y N 0.037 120.105 120.300 -0.386 0.000 2.153 14 Y HA 0.005 4.550 4.550 -0.008 0.000 0.289 14 Y C 1.396 177.114 175.900 -0.303 0.000 1.127 14 Y CA 1.099 59.059 58.100 -0.232 0.000 1.131 14 Y CB -0.109 38.294 38.460 -0.096 0.000 0.995 14 Y HN -0.236 nan 8.280 nan 0.000 0.505 15 V N 1.302 121.141 119.914 -0.125 0.000 2.569 15 V HA 0.374 4.489 4.120 -0.008 0.000 0.301 15 V C -0.603 175.377 176.094 -0.189 0.000 1.044 15 V CA -0.864 61.316 62.300 -0.200 0.000 0.874 15 V CB 1.678 33.363 31.823 -0.229 0.000 1.002 15 V HN 0.096 nan 8.190 nan 0.000 0.424 16 M N 3.393 122.896 119.600 -0.162 0.000 2.550 16 M HA 0.587 5.062 4.480 -0.008 0.000 0.292 16 M C -1.474 174.806 176.300 -0.034 0.000 1.221 16 M CA -0.750 54.489 55.300 -0.101 0.000 0.873 16 M CB 2.822 35.386 32.600 -0.060 0.000 1.727 16 M HN 0.470 nan 8.290 nan 0.000 0.459 17 Y N 1.863 122.158 120.300 -0.009 0.000 2.442 17 Y HA 0.170 4.715 4.550 -0.008 0.000 0.330 17 Y C 0.543 176.426 175.900 -0.027 0.000 1.129 17 Y CA 0.137 58.166 58.100 -0.117 0.000 1.365 17 Y CB 0.368 38.597 38.460 -0.385 0.000 1.233 17 Y HN 0.409 nan 8.280 nan 0.000 0.529 18 K N 2.633 123.126 120.400 0.156 0.000 2.380 18 K HA 0.008 4.324 4.320 -0.008 0.000 0.267 18 K C 0.078 176.815 176.600 0.227 0.000 0.990 18 K CA -0.397 55.965 56.287 0.126 0.000 0.946 18 K CB 0.476 32.950 32.500 -0.044 0.000 0.937 18 K HN 0.522 nan 8.250 nan 0.000 0.491 19 K N 1.834 122.351 120.400 0.195 0.000 2.451 19 K HA -0.111 4.205 4.320 -0.008 0.000 0.280 19 K C -0.484 176.246 176.600 0.216 0.000 1.020 19 K CA 0.716 57.119 56.287 0.193 0.000 1.008 19 K CB -0.069 32.517 32.500 0.145 0.000 0.917 19 K HN 0.606 nan 8.250 nan 0.000 0.478 20 N N 1.780 120.573 118.700 0.154 0.000 2.758 20 N HA -0.223 4.513 4.740 -0.008 0.000 0.248 20 N C 0.028 175.597 175.510 0.098 0.000 1.076 20 N CA 0.841 53.922 53.050 0.052 0.000 0.696 20 N CB -1.219 37.300 38.487 0.054 0.000 0.979 20 N HN 0.787 nan 8.380 nan 0.000 0.550 21 H N -1.379 117.758 119.070 0.112 0.000 2.489 21 H HA -0.040 4.511 4.556 -0.008 0.000 0.295 21 H C 1.487 176.873 175.328 0.096 0.000 1.082 21 H CA 1.368 57.509 56.048 0.155 0.000 1.295 21 H CB 0.033 29.780 29.762 -0.025 0.000 1.380 21 H HN 0.361 nan 8.280 nan 0.000 0.548 22 E N 1.141 121.080 120.200 -0.435 0.000 2.209 22 E HA -0.156 4.190 4.350 -0.008 0.000 0.196 22 E C 1.935 178.447 176.600 -0.147 0.000 0.993 22 E CA 1.588 57.807 56.400 -0.301 0.000 0.819 22 E CB -0.167 29.331 29.700 -0.337 0.000 0.745 22 E HN 0.884 nan 8.360 nan 0.000 0.477 23 M N -1.173 118.326 119.600 -0.170 0.000 2.505 23 M HA 0.290 4.765 4.480 -0.008 0.000 0.230 23 M C -0.688 175.352 176.300 -0.433 0.000 1.153 23 M CA 0.272 55.402 55.300 -0.284 0.000 0.997 23 M CB 0.232 32.620 32.600 -0.354 0.000 1.606 23 M HN -0.221 nan 8.290 nan 0.000 0.481 24 F N 0.858 120.783 119.950 -0.042 0.000 2.575 24 F HA 0.600 5.123 4.527 -0.008 0.000 0.330 24 F C 0.018 175.803 175.800 -0.025 0.000 1.056 24 F CA -0.722 57.264 58.000 -0.023 0.000 0.964 24 F CB 1.526 40.519 39.000 -0.012 0.000 1.258 24 F HN 0.063 nan 8.300 nan 0.000 0.484 25 E N -0.034 120.286 120.200 0.200 0.000 2.256 25 E HA 0.550 4.896 4.350 -0.008 0.000 0.267 25 E C 0.263 176.919 176.600 0.093 0.000 0.892 25 E CA -0.409 56.054 56.400 0.106 0.000 0.775 25 E CB 2.058 31.796 29.700 0.064 0.000 1.207 25 E HN 0.793 nan 8.360 nan 0.000 0.420 26 G N 2.748 111.596 108.800 0.079 0.000 2.596 26 G HA2 -0.402 3.554 3.960 -0.008 0.000 0.295 26 G HA3 -0.402 3.554 3.960 -0.008 0.000 0.295 26 G C 0.703 175.676 174.900 0.121 0.000 1.240 26 G CA 0.520 45.675 45.100 0.091 0.000 0.985 26 G HN 0.624 nan 8.290 nan 0.000 0.555 27 N N 1.488 120.249 118.700 0.103 0.000 2.205 27 N HA -0.055 4.680 4.740 -0.008 0.000 0.186 27 N C 1.568 177.143 175.510 0.107 0.000 1.015 27 N CA 1.616 54.759 53.050 0.154 0.000 0.862 27 N CB -0.396 38.091 38.487 0.001 0.000 0.986 27 N HN 0.542 nan 8.380 nan 0.000 0.429 28 D N 0.636 121.049 120.400 0.023 0.000 2.350 28 D HA -0.069 4.567 4.640 -0.008 0.000 0.216 28 D C 1.359 177.488 176.300 -0.285 0.000 0.968 28 D CA 0.598 54.550 54.000 -0.079 0.000 0.894 28 D CB 0.027 40.867 40.800 0.068 0.000 0.909 28 D HN 0.396 nan 8.370 nan 0.000 0.520 29 K N -0.452 119.815 120.400 -0.222 0.000 2.288 29 K HA -0.058 4.257 4.320 -0.008 0.000 0.201 29 K C 0.169 176.507 176.600 -0.437 0.000 1.048 29 K CA 0.591 56.672 56.287 -0.344 0.000 0.956 29 K CB 0.214 32.427 32.500 -0.478 0.000 0.746 29 K HN 0.181 nan 8.250 nan 0.000 0.461 30 Y N 0.880 121.150 120.300 -0.051 0.000 2.534 30 Y HA 0.266 4.811 4.550 -0.008 0.000 0.329 30 Y C 0.049 175.888 175.900 -0.101 0.000 1.154 30 Y CA -1.289 56.757 58.100 -0.091 0.000 1.192 30 Y CB 1.366 39.753 38.460 -0.122 0.000 1.275 30 Y HN 0.002 nan 8.280 nan 0.000 0.491 31 E N -0.234 119.997 120.200 0.051 0.000 2.430 31 E HA 0.794 5.139 4.350 -0.008 0.000 0.279 31 E C -0.821 175.572 176.600 -0.345 0.000 1.003 31 E CA -1.166 55.217 56.400 -0.029 0.000 0.801 31 E CB 2.405 32.180 29.700 0.126 0.000 1.313 31 E HN 0.924 nan 8.360 nan 0.000 0.459 32 G N 0.002 108.326 108.800 -0.795 0.000 2.369 32 G HA2 -0.111 3.845 3.960 -0.008 0.000 0.307 32 G HA3 -0.111 3.845 3.960 -0.008 0.000 0.307 32 G C -0.588 173.478 174.900 -1.389 0.000 1.327 32 G CA -0.325 43.770 45.100 -1.674 0.000 0.963 32 G HN 0.644 nan 8.290 nan 0.000 0.590 33 Y N -0.237 119.175 120.300 -1.480 0.000 2.114 33 Y HA -0.163 4.383 4.550 -0.007 0.000 0.282 33 Y C 2.964 178.742 175.900 -0.202 0.000 1.165 33 Y CA 3.185 60.941 58.100 -0.573 0.000 1.148 33 Y CB -0.237 38.124 38.460 -0.165 0.000 0.972 33 Y HN 0.534 nan 8.280 nan 0.000 0.504 34 C N -1.158 118.166 119.300 0.040 0.000 2.464 34 C HA -0.039 4.417 4.460 -0.008 0.000 0.278 34 C C 2.678 177.590 174.990 -0.131 0.000 1.375 34 C CA 0.715 59.736 59.018 0.005 0.000 1.761 34 C CB -0.984 26.807 27.740 0.084 0.000 1.944 34 C HN 0.508 nan 8.230 nan 0.000 0.509 35 V N 1.084 120.907 119.914 -0.152 0.000 2.358 35 V HA -0.168 3.947 4.120 -0.008 0.000 0.246 35 V C 2.087 178.153 176.094 -0.048 0.000 1.047 35 V CA 2.087 64.338 62.300 -0.082 0.000 1.035 35 V CB -0.625 31.164 31.823 -0.057 0.000 0.658 35 V HN 0.444 nan 8.190 nan 0.000 0.452 36 D N 0.005 120.367 120.400 -0.063 0.000 2.117 36 D HA -0.134 4.502 4.640 -0.008 0.000 0.197 36 D C 1.953 178.182 176.300 -0.118 0.000 0.987 36 D CA 1.061 55.051 54.000 -0.017 0.000 0.829 36 D CB -0.260 40.597 40.800 0.095 0.000 0.961 36 D HN 0.339 nan 8.370 nan 0.000 0.460 37 L N 0.888 121.963 121.223 -0.246 0.000 2.056 37 L HA -0.037 4.298 4.340 -0.008 0.000 0.207 37 L C 2.094 178.824 176.870 -0.232 0.000 1.078 37 L CA 1.628 56.298 54.840 -0.283 0.000 0.749 37 L CB -0.761 41.049 42.059 -0.414 0.000 0.901 37 L HN -0.034 nan 8.230 nan 0.000 0.433 38 A N -1.482 121.193 122.820 -0.241 0.000 1.908 38 A HA -0.251 4.065 4.320 -0.008 0.000 0.218 38 A C 2.541 179.877 177.584 -0.412 0.000 1.181 38 A CA 2.036 53.855 52.037 -0.363 0.000 0.627 38 A CB -1.196 17.591 19.000 -0.355 0.000 0.818 38 A HN 0.545 nan 8.150 nan 0.000 0.445 39 S N -0.810 114.796 115.700 -0.156 0.000 2.368 39 S HA -0.175 4.291 4.470 -0.008 0.000 0.225 39 S C 1.979 176.563 174.600 -0.026 0.000 1.030 39 S CA 1.557 59.759 58.200 0.004 0.000 0.999 39 S CB -0.380 62.881 63.200 0.103 0.000 0.844 39 S HN 0.563 nan 8.310 nan 0.000 0.459 40 E N 0.917 121.096 120.200 -0.034 0.000 2.051 40 E HA -0.084 4.261 4.350 -0.008 0.000 0.192 40 E C 2.134 178.781 176.600 0.078 0.000 0.991 40 E CA 1.214 57.636 56.400 0.037 0.000 0.799 40 E CB -0.461 29.258 29.700 0.031 0.000 0.748 40 E HN 0.600 nan 8.360 nan 0.000 0.449 41 I N 1.139 121.687 120.570 -0.036 0.000 2.179 41 I HA -0.260 3.906 4.170 -0.008 0.000 0.242 41 I C 2.540 178.633 176.117 -0.039 0.000 1.088 41 I CA 1.064 62.341 61.300 -0.038 0.000 1.357 41 I CB -0.362 37.562 38.000 -0.125 0.000 1.051 41 I HN 0.002 nan 8.210 nan 0.000 0.409 42 A N 0.681 123.421 122.820 -0.134 0.000 1.940 42 A HA -0.203 4.112 4.320 -0.008 0.000 0.219 42 A C 2.252 179.839 177.584 0.005 0.000 1.176 42 A CA 1.523 53.510 52.037 -0.083 0.000 0.631 42 A CB -0.316 18.616 19.000 -0.114 0.000 0.814 42 A HN 0.216 nan 8.150 nan 0.000 0.446 43 K N -0.586 119.810 120.400 -0.007 0.000 2.097 43 K HA -0.107 4.209 4.320 -0.008 0.000 0.205 43 K C 1.656 178.189 176.600 -0.113 0.000 1.050 43 K CA 1.750 57.999 56.287 -0.063 0.000 0.938 43 K CB -0.661 31.765 32.500 -0.124 0.000 0.718 43 K HN 0.756 nan 8.250 nan 0.000 0.442 44 H N 0.205 119.265 119.070 -0.016 0.000 2.502 44 H HA 0.099 4.650 4.556 -0.008 0.000 0.283 44 H C 1.730 177.050 175.328 -0.013 0.000 1.015 44 H CA 1.110 57.149 56.048 -0.014 0.000 1.298 44 H CB 0.133 29.883 29.762 -0.020 0.000 1.411 44 H HN 0.246 nan 8.280 nan 0.000 0.556 45 I N -4.788 115.831 120.570 0.081 0.000 4.082 45 I HA 0.421 4.587 4.170 -0.008 0.000 0.337 45 I C 0.919 177.051 176.117 0.026 0.000 1.352 45 I CA 0.351 61.678 61.300 0.044 0.000 1.097 45 I CB 0.924 38.939 38.000 0.024 0.000 1.048 45 I HN 0.130 nan 8.210 nan 0.000 0.393 46 G N 3.550 112.363 108.800 0.021 0.000 2.291 46 G HA2 -0.217 3.739 3.960 -0.008 0.000 0.271 46 G HA3 -0.217 3.739 3.960 -0.008 0.000 0.271 46 G C -0.178 174.741 174.900 0.032 0.000 1.099 46 G CA 0.424 45.536 45.100 0.020 0.000 0.919 46 G HN 0.787 nan 8.290 nan 0.000 0.496 47 I N -3.596 117.004 120.570 0.050 0.000 2.740 47 I HA 0.837 5.002 4.170 -0.008 0.000 0.303 47 I C -0.027 176.175 176.117 0.141 0.000 1.044 47 I CA -1.671 59.674 61.300 0.075 0.000 1.064 47 I CB 1.744 39.782 38.000 0.063 0.000 1.249 47 I HN -0.057 nan 8.210 nan 0.000 0.433 48 K N 3.399 123.872 120.400 0.122 0.000 2.110 48 K HA 0.558 4.874 4.320 -0.008 0.000 0.263 48 K C -1.487 175.226 176.600 0.187 0.000 0.975 48 K CA -0.569 55.790 56.287 0.121 0.000 0.895 48 K CB 1.578 34.094 32.500 0.027 0.000 1.060 48 K HN 0.719 nan 8.250 nan 0.000 0.448 49 Y N -1.472 118.827 120.300 -0.003 0.000 2.597 49 Y HA 0.510 5.056 4.550 -0.008 0.000 0.340 49 Y C -1.301 174.599 175.900 0.000 0.000 1.097 49 Y CA -1.347 56.749 58.100 -0.007 0.000 1.037 49 Y CB 1.574 40.023 38.460 -0.018 0.000 1.305 49 Y HN 0.367 nan 8.280 nan 0.000 0.463 50 K N 3.324 123.767 120.400 0.072 0.000 2.426 50 K HA 0.535 4.851 4.320 -0.008 0.000 0.254 50 K C -1.573 175.078 176.600 0.085 0.000 0.936 50 K CA -0.625 55.668 56.287 0.010 0.000 0.801 50 K CB 1.418 33.923 32.500 0.008 0.000 1.139 50 K HN 0.895 nan 8.250 nan 0.000 0.424 51 I N 3.192 123.807 120.570 0.076 0.000 2.471 51 I HA 0.166 4.331 4.170 -0.008 0.000 0.286 51 I C -0.015 176.084 176.117 -0.030 0.000 1.079 51 I CA -0.103 61.202 61.300 0.008 0.000 1.398 51 I CB 1.318 39.268 38.000 -0.083 0.000 1.403 51 I HN 0.659 nan 8.210 nan 0.000 0.530 52 A N 8.110 130.890 122.820 -0.068 0.000 2.375 52 A HA 0.559 4.875 4.320 -0.008 0.000 0.291 52 A C -0.457 177.064 177.584 -0.105 0.000 1.160 52 A CA -0.621 51.385 52.037 -0.052 0.000 0.747 52 A CB 0.552 19.543 19.000 -0.015 0.000 1.170 52 A HN 0.485 nan 8.150 nan 0.000 0.458 53 I N 2.608 123.105 120.570 -0.122 0.000 2.618 53 I HA 0.014 4.180 4.170 -0.008 0.000 0.284 53 I C 1.010 177.075 176.117 -0.087 0.000 1.146 53 I CA 0.076 61.287 61.300 -0.148 0.000 1.425 53 I CB 0.967 38.885 38.000 -0.137 0.000 1.383 53 I HN 0.409 nan 8.210 nan 0.000 0.562 54 V N 10.369 130.220 119.914 -0.106 0.000 2.509 54 V HA 0.003 4.118 4.120 -0.008 0.000 0.297 54 V C -1.141 174.927 176.094 -0.043 0.000 1.014 54 V CA -0.550 61.707 62.300 -0.073 0.000 1.127 54 V CB 0.723 32.487 31.823 -0.099 0.000 0.925 54 V HN 0.655 nan 8.190 nan 0.000 0.480 55 P HA -0.133 nan 4.420 nan 0.000 0.215 55 P C 0.967 178.271 177.300 0.007 0.000 1.153 55 P CA 1.616 64.719 63.100 0.005 0.000 0.853 55 P CB 0.056 31.766 31.700 0.016 0.000 0.788 56 D N -1.862 118.543 120.400 0.008 0.000 2.349 56 D HA 0.071 4.707 4.640 -0.008 0.000 0.224 56 D C 1.305 177.609 176.300 0.007 0.000 1.029 56 D CA 0.640 54.650 54.000 0.017 0.000 0.879 56 D CB -1.130 39.689 40.800 0.032 0.000 0.906 56 D HN 0.201 nan 8.370 nan 0.000 0.528 57 G N 0.196 108.982 108.800 -0.025 0.000 2.179 57 G HA2 -0.328 3.628 3.960 -0.008 0.000 0.257 57 G HA3 -0.328 3.628 3.960 -0.008 0.000 0.257 57 G C 0.033 174.891 174.900 -0.070 0.000 1.010 57 G CA 0.520 45.588 45.100 -0.053 0.000 0.736 57 G HN 0.513 nan 8.290 nan 0.000 0.513 58 K N -1.648 118.716 120.400 -0.060 0.000 2.221 58 K HA 0.616 4.932 4.320 -0.008 0.000 0.243 58 K C 0.644 177.189 176.600 -0.092 0.000 0.968 58 K CA -1.067 55.217 56.287 -0.005 0.000 0.846 58 K CB 1.183 33.732 32.500 0.082 0.000 1.141 58 K HN 0.011 nan 8.250 nan 0.000 0.434 59 Y N 0.513 120.851 120.300 0.064 0.000 2.176 59 Y HA 0.070 4.615 4.550 -0.009 0.000 0.291 59 Y C 1.134 177.099 175.900 0.108 0.000 1.122 59 Y CA 1.152 59.290 58.100 0.063 0.000 1.128 59 Y CB 0.474 38.969 38.460 0.059 0.000 1.005 59 Y HN 0.792 nan 8.280 nan 0.000 0.509 60 G N -0.734 108.255 108.800 0.314 0.000 2.380 60 G HA2 0.495 4.451 3.960 -0.008 0.000 0.250 60 G HA3 0.495 4.451 3.960 -0.008 0.000 0.250 60 G C -1.615 173.542 174.900 0.427 0.000 1.578 60 G CA -0.468 44.844 45.100 0.354 0.000 0.974 60 G HN 0.495 nan 8.290 nan 0.000 0.680 61 A N 1.866 124.874 122.820 0.312 0.000 2.581 61 A HA 0.944 5.260 4.320 -0.008 0.000 0.290 61 A C -0.372 176.947 177.584 -0.442 0.000 1.119 61 A CA -0.990 51.021 52.037 -0.044 0.000 0.670 61 A CB 1.178 20.158 19.000 -0.034 0.000 1.280 61 A HN 0.959 nan 8.150 nan 0.000 0.425 62 R N 1.331 121.329 120.500 -0.837 0.000 2.389 62 R HA 0.291 4.627 4.340 -0.008 0.000 0.295 62 R C -0.145 175.969 176.300 -0.310 0.000 1.075 62 R CA -0.197 55.472 56.100 -0.719 0.000 1.005 62 R CB 0.498 30.360 30.300 -0.729 0.000 0.987 62 R HN 0.717 nan 8.270 nan 0.000 0.452 63 D N 2.339 122.624 120.400 -0.192 0.000 2.455 63 D HA -0.039 4.596 4.640 -0.008 0.000 0.241 63 D C 0.676 176.914 176.300 -0.102 0.000 1.138 63 D CA 0.223 54.163 54.000 -0.099 0.000 0.877 63 D CB 1.203 41.972 40.800 -0.051 0.000 1.187 63 D HN 0.606 nan 8.370 nan 0.000 0.451 64 A N 4.528 127.303 122.820 -0.075 0.000 1.940 64 A HA -0.201 4.114 4.320 -0.008 0.000 0.219 64 A C 1.627 179.181 177.584 -0.050 0.000 1.176 64 A CA 1.453 53.452 52.037 -0.063 0.000 0.631 64 A CB -0.011 18.964 19.000 -0.042 0.000 0.814 64 A HN 0.671 nan 8.150 nan 0.000 0.446 65 D N -1.459 118.918 120.400 -0.039 0.000 2.262 65 D HA -0.041 4.595 4.640 -0.008 0.000 0.212 65 D C 2.137 178.418 176.300 -0.030 0.000 0.964 65 D CA 1.886 55.869 54.000 -0.029 0.000 0.875 65 D CB -0.377 40.412 40.800 -0.019 0.000 0.996 65 D HN 0.615 nan 8.370 nan 0.000 0.497 66 T N -1.916 112.617 114.554 -0.035 0.000 3.037 66 T HA 0.058 4.403 4.350 -0.008 0.000 0.252 66 T C 0.960 175.637 174.700 -0.037 0.000 1.073 66 T CA 0.116 62.197 62.100 -0.031 0.000 1.091 66 T CB 0.505 69.356 68.868 -0.028 0.000 0.935 66 T HN -0.203 nan 8.240 nan 0.000 0.488 67 K N 0.221 120.580 120.400 -0.068 0.000 3.547 67 K HA -0.120 4.195 4.320 -0.008 0.000 0.309 67 K C 0.037 176.573 176.600 -0.105 0.000 1.324 67 K CA 0.495 56.715 56.287 -0.112 0.000 0.988 67 K CB -2.735 29.721 32.500 -0.072 0.000 1.261 67 K HN 0.580 nan 8.250 nan 0.000 0.444 68 I N 0.995 121.547 120.570 -0.031 0.000 2.556 68 I HA 0.012 4.177 4.170 -0.008 0.000 0.284 68 I C 0.902 177.089 176.117 0.117 0.000 1.114 68 I CA -0.362 60.991 61.300 0.088 0.000 1.418 68 I CB 0.224 38.236 38.000 0.020 0.000 1.394 68 I HN -0.023 nan 8.210 nan 0.000 0.552 69 W N 6.569 128.040 121.300 0.285 0.000 2.251 69 W HA 0.073 4.730 4.660 -0.005 0.000 0.327 69 W C 0.591 177.240 176.519 0.217 0.000 1.361 69 W CA -0.080 57.389 57.345 0.207 0.000 1.234 69 W CB 0.175 29.696 29.460 0.102 0.000 1.212 69 W HN 0.549 nan 8.180 nan 0.000 0.557 70 N N 1.899 120.807 118.700 0.346 0.000 2.725 70 N HA 0.787 5.522 4.740 -0.008 0.000 0.312 70 N C 0.576 176.226 175.510 0.234 0.000 1.295 70 N CA 0.001 53.195 53.050 0.240 0.000 0.914 70 N CB 0.045 38.614 38.487 0.136 0.000 1.177 70 N HN 0.679 nan 8.380 nan 0.000 0.601 71 G N -0.760 108.127 108.800 0.144 0.000 2.601 71 G HA2 -0.314 3.642 3.960 -0.008 0.000 0.252 71 G HA3 -0.314 3.642 3.960 -0.008 0.000 0.252 71 G C 0.610 175.547 174.900 0.060 0.000 1.294 71 G CA 0.484 45.638 45.100 0.090 0.000 0.912 71 G HN 0.664 nan 8.290 nan 0.000 0.574 72 M N -0.561 119.044 119.600 0.008 0.000 2.159 72 M HA -0.087 4.389 4.480 -0.008 0.000 0.263 72 M C 2.794 179.072 176.300 -0.038 0.000 1.063 72 M CA 1.958 57.239 55.300 -0.031 0.000 1.110 72 M CB -0.499 32.062 32.600 -0.066 0.000 1.374 72 M HN 0.384 nan 8.290 nan 0.000 0.411 73 V N 0.275 120.184 119.914 -0.008 0.000 2.287 73 V HA -0.217 3.898 4.120 -0.008 0.000 0.248 73 V C 2.581 178.574 176.094 -0.167 0.000 1.053 73 V CA 2.218 64.434 62.300 -0.140 0.000 1.027 73 V CB -1.716 30.017 31.823 -0.150 0.000 0.646 73 V HN 0.630 nan 8.190 nan 0.000 0.447 74 G N -0.260 108.570 108.800 0.049 0.000 2.446 74 G HA2 -0.239 3.717 3.960 -0.008 0.000 0.217 74 G HA3 -0.239 3.717 3.960 -0.008 0.000 0.217 74 G C 1.439 176.381 174.900 0.070 0.000 1.168 74 G CA 0.790 45.969 45.100 0.133 0.000 0.771 74 G HN 0.499 nan 8.290 nan 0.000 0.551 75 E N 0.515 120.745 120.200 0.050 0.000 2.118 75 E HA -0.101 4.244 4.350 -0.008 0.000 0.195 75 E C 2.670 179.243 176.600 -0.045 0.000 0.992 75 E CA 0.661 57.077 56.400 0.027 0.000 0.804 75 E CB -0.356 29.343 29.700 -0.001 0.000 0.741 75 E HN 0.480 nan 8.360 nan 0.000 0.458 76 L N 0.181 121.328 121.223 -0.126 0.000 2.044 76 L HA -0.120 4.215 4.340 -0.008 0.000 0.205 76 L C 2.603 179.328 176.870 -0.241 0.000 1.075 76 L CA 0.639 55.373 54.840 -0.178 0.000 0.747 76 L CB -0.529 41.391 42.059 -0.231 0.000 0.903 76 L HN -0.032 nan 8.230 nan 0.000 0.435 77 V N -0.946 118.729 119.914 -0.398 0.000 2.343 77 V HA -0.290 3.825 4.120 -0.008 0.000 0.247 77 V C 1.926 177.740 176.094 -0.467 0.000 1.051 77 V CA 1.792 63.749 62.300 -0.571 0.000 1.036 77 V CB -0.608 30.647 31.823 -0.946 0.000 0.654 77 V HN 0.360 nan 8.190 nan 0.000 0.451 78 Y N 0.046 120.324 120.300 -0.036 0.000 2.466 78 Y HA 0.473 5.018 4.550 -0.008 0.000 0.272 78 Y C 1.822 177.713 175.900 -0.015 0.000 1.169 78 Y CA 0.233 58.327 58.100 -0.010 0.000 1.285 78 Y CB 0.015 38.484 38.460 0.016 0.000 1.078 78 Y HN 0.301 nan 8.280 nan 0.000 0.523 79 G N -0.187 108.645 108.800 0.055 0.000 2.168 79 G HA2 -0.251 3.705 3.960 -0.008 0.000 0.197 79 G HA3 -0.251 3.705 3.960 -0.008 0.000 0.197 79 G C 1.123 176.038 174.900 0.025 0.000 0.997 79 G CA 0.090 45.206 45.100 0.027 0.000 0.658 79 G HN 0.390 nan 8.290 nan 0.000 0.513 80 K N -0.003 120.417 120.400 0.034 0.000 2.379 80 K HA 0.584 4.900 4.320 -0.008 0.000 0.194 80 K C 0.971 177.574 176.600 0.005 0.000 1.031 80 K CA 0.923 57.226 56.287 0.027 0.000 1.037 80 K CB 0.565 33.092 32.500 0.044 0.000 0.824 80 K HN 0.717 nan 8.250 nan 0.000 0.516 81 A N 0.467 123.278 122.820 -0.015 0.000 2.587 81 A HA 0.375 4.690 4.320 -0.008 0.000 0.293 81 A C -0.597 176.960 177.584 -0.044 0.000 1.087 81 A CA -0.663 51.358 52.037 -0.028 0.000 0.692 81 A CB 1.340 20.316 19.000 -0.039 0.000 1.291 81 A HN 0.094 nan 8.150 nan 0.000 0.407 82 E N -0.124 120.051 120.200 -0.041 0.000 2.413 82 E HA 0.347 4.692 4.350 -0.008 0.000 0.203 82 E C -0.465 176.095 176.600 -0.068 0.000 0.957 82 E CA 0.542 56.912 56.400 -0.050 0.000 0.950 82 E CB 0.651 30.334 29.700 -0.029 0.000 0.957 82 E HN 0.614 nan 8.360 nan 0.000 0.497 83 I N 0.357 120.886 120.570 -0.069 0.000 2.752 83 I HA 0.495 4.661 4.170 -0.008 0.000 0.295 83 I C -1.256 174.808 176.117 -0.087 0.000 1.219 83 I CA -1.316 59.933 61.300 -0.084 0.000 1.030 83 I CB 2.212 40.162 38.000 -0.084 0.000 1.259 83 I HN -0.151 nan 8.210 nan 0.000 0.423 84 A N 6.721 129.486 122.820 -0.092 0.000 2.303 84 A HA 0.873 5.188 4.320 -0.008 0.000 0.320 84 A C -0.772 176.783 177.584 -0.049 0.000 1.192 84 A CA -0.378 51.613 52.037 -0.077 0.000 0.821 84 A CB 0.624 19.577 19.000 -0.078 0.000 1.188 84 A HN 0.658 nan 8.150 nan 0.000 0.492 85 I N 2.397 122.924 120.570 -0.071 0.000 2.466 85 I HA 0.615 4.781 4.170 -0.008 0.000 0.279 85 I C 0.137 176.212 176.117 -0.069 0.000 1.033 85 I CA 0.105 61.356 61.300 -0.081 0.000 1.123 85 I CB 1.425 39.334 38.000 -0.153 0.000 1.237 85 I HN 0.832 nan 8.210 nan 0.000 0.460 86 A N 7.238 130.058 122.820 -0.000 0.000 2.544 86 A HA 0.692 5.008 4.320 -0.008 0.000 0.291 86 A C -2.863 174.642 177.584 -0.131 0.000 1.055 86 A CA -0.950 51.047 52.037 -0.068 0.000 0.651 86 A CB 1.281 20.218 19.000 -0.105 0.000 1.296 86 A HN 0.326 nan 8.150 nan 0.000 0.431 87 P HA 0.309 nan 4.420 nan 0.000 0.235 87 P C -0.810 175.975 177.300 -0.860 0.000 1.765 87 P CA 0.234 62.496 63.100 -1.397 0.000 1.034 87 P CB -0.409 30.242 31.700 -1.747 0.000 1.984 88 L N 2.078 123.118 121.223 -0.305 0.000 2.272 88 L HA 0.396 4.732 4.340 -0.008 0.000 0.289 88 L C -0.007 176.937 176.870 0.122 0.000 1.032 88 L CA 0.012 54.896 54.840 0.074 0.000 0.810 88 L CB 1.206 43.418 42.059 0.256 0.000 1.205 88 L HN -0.060 nan 8.230 nan 0.000 0.422 89 T N 6.322 120.929 114.554 0.088 0.000 2.832 89 T HA 0.391 4.736 4.350 -0.008 0.000 0.296 89 T C 0.481 174.991 174.700 -0.317 0.000 0.968 89 T CA -0.039 62.051 62.100 -0.017 0.000 1.107 89 T CB 0.158 69.002 68.868 -0.040 0.000 0.916 89 T HN 0.423 nan 8.240 nan 0.000 0.517 90 I N 4.638 124.848 120.570 -0.601 0.000 2.494 90 I HA 0.178 4.344 4.170 -0.008 0.000 0.289 90 I C 1.075 176.922 176.117 -0.449 0.000 1.106 90 I CA 0.036 60.738 61.300 -0.997 0.000 1.369 90 I CB -0.155 37.360 38.000 -0.808 0.000 1.410 90 I HN 0.695 nan 8.210 nan 0.000 0.523 91 T N 2.615 117.007 114.554 -0.269 0.000 2.906 91 T HA 0.330 4.676 4.350 -0.008 0.000 0.295 91 T C 0.502 175.221 174.700 0.031 0.000 1.075 91 T CA -0.911 61.148 62.100 -0.067 0.000 1.005 91 T CB 1.944 70.818 68.868 0.010 0.000 1.136 91 T HN 0.359 nan 8.240 nan 0.000 0.498 92 L N 2.419 123.658 121.223 0.026 0.000 2.012 92 L HA -0.007 4.328 4.340 -0.008 0.000 0.210 92 L C 2.565 179.496 176.870 0.102 0.000 1.073 92 L CA 2.009 56.880 54.840 0.052 0.000 0.748 92 L CB -0.856 41.217 42.059 0.025 0.000 0.891 92 L HN 0.708 nan 8.230 nan 0.000 0.431 93 V N -0.377 119.613 119.914 0.127 0.000 2.490 93 V HA -0.296 3.819 4.120 -0.008 0.000 0.250 93 V C 2.741 179.011 176.094 0.293 0.000 1.061 93 V CA 2.103 64.530 62.300 0.210 0.000 1.064 93 V CB -0.384 31.566 31.823 0.212 0.000 0.670 93 V HN 0.570 nan 8.190 nan 0.000 0.461 94 R N -0.437 120.213 120.500 0.251 0.000 2.075 94 R HA -0.087 4.249 4.340 -0.008 0.000 0.226 94 R C 2.257 178.591 176.300 0.055 0.000 1.114 94 R CA 1.368 57.543 56.100 0.125 0.000 0.972 94 R CB -0.263 30.222 30.300 0.308 0.000 0.869 94 R HN 0.539 nan 8.270 nan 0.000 0.437 95 E N 1.289 121.614 120.200 0.207 0.000 2.333 95 E HA -0.178 4.168 4.350 -0.008 0.000 0.198 95 E C 1.101 177.715 176.600 0.024 0.000 1.007 95 E CA 1.131 57.623 56.400 0.153 0.000 0.845 95 E CB 0.151 29.967 29.700 0.194 0.000 0.766 95 E HN 0.321 nan 8.360 nan 0.000 0.507 96 E N -0.886 119.329 120.200 0.026 0.000 2.347 96 E HA -0.095 4.250 4.350 -0.008 0.000 0.196 96 E C 1.673 178.239 176.600 -0.057 0.000 1.008 96 E CA 1.087 57.493 56.400 0.009 0.000 0.852 96 E CB 0.423 30.161 29.700 0.063 0.000 0.783 96 E HN 0.378 nan 8.360 nan 0.000 0.505 97 V N -1.948 117.865 119.914 -0.169 0.000 3.539 97 V HA 0.242 4.358 4.120 -0.008 0.000 0.262 97 V C 0.507 176.379 176.094 -0.371 0.000 1.381 97 V CA -0.376 61.741 62.300 -0.303 0.000 1.060 97 V CB -0.109 31.389 31.823 -0.542 0.000 0.842 97 V HN 0.090 nan 8.190 nan 0.000 0.445 98 I N -2.392 117.951 120.570 -0.379 0.000 3.322 98 I HA 0.808 4.973 4.170 -0.008 0.000 0.313 98 I C -1.418 174.497 176.117 -0.336 0.000 1.129 98 I CA -0.926 60.139 61.300 -0.392 0.000 0.963 98 I CB 1.393 39.079 38.000 -0.523 0.000 1.273 98 I HN -0.188 nan 8.210 nan 0.000 0.473 99 D N 1.152 121.350 120.400 -0.337 0.000 2.256 99 D HA 0.492 5.127 4.640 -0.008 0.000 0.246 99 D C -1.374 174.740 176.300 -0.310 0.000 1.042 99 D CA 0.185 54.050 54.000 -0.225 0.000 0.841 99 D CB 1.815 42.542 40.800 -0.121 0.000 1.223 99 D HN 0.279 nan 8.370 nan 0.000 0.470 100 F N 0.782 120.712 119.950 -0.034 0.000 2.450 100 F HA 0.214 4.736 4.527 -0.008 0.000 0.332 100 F C 1.355 177.158 175.800 0.006 0.000 1.093 100 F CA -0.757 57.238 58.000 -0.008 0.000 1.003 100 F CB 1.432 40.429 39.000 -0.006 0.000 1.151 100 F HN 0.137 nan 8.300 nan 0.000 0.474 101 S N 2.592 118.436 115.700 0.241 0.000 2.596 101 S HA 0.246 4.711 4.470 -0.008 0.000 0.260 101 S C 0.099 174.791 174.600 0.153 0.000 1.336 101 S CA -1.013 57.285 58.200 0.164 0.000 0.993 101 S CB 0.441 63.738 63.200 0.162 0.000 0.923 101 S HN 0.406 nan 8.310 nan 0.000 0.567 102 K N 1.748 122.206 120.400 0.096 0.000 2.397 102 K HA 0.201 4.516 4.320 -0.008 0.000 0.265 102 K C -2.279 174.363 176.600 0.070 0.000 0.982 102 K CA -1.510 54.811 56.287 0.056 0.000 0.931 102 K CB -0.564 31.958 32.500 0.037 0.000 0.943 102 K HN 0.558 nan 8.250 nan 0.000 0.501 103 P HA 0.003 nan 4.420 nan 0.000 0.271 103 P C 0.160 177.468 177.300 0.012 0.000 1.216 103 P CA 0.048 63.099 63.100 -0.081 0.000 0.771 103 P CB 0.145 31.740 31.700 -0.174 0.000 0.864 104 F N 1.202 121.195 119.950 0.071 0.000 2.746 104 F HA 0.488 5.011 4.527 -0.008 0.000 0.297 104 F C 0.548 176.413 175.800 0.108 0.000 1.113 104 F CA -0.355 57.712 58.000 0.113 0.000 1.367 104 F CB 0.188 39.298 39.000 0.184 0.000 1.111 104 F HN 0.123 nan 8.300 nan 0.000 0.590 105 M N 0.435 119.852 119.600 -0.305 0.000 2.414 105 M HA 0.484 4.959 4.480 -0.008 0.000 0.287 105 M C -1.545 174.496 176.300 -0.432 0.000 1.181 105 M CA -0.339 54.805 55.300 -0.259 0.000 0.933 105 M CB 2.105 34.607 32.600 -0.163 0.000 1.732 105 M HN -0.107 nan 8.290 nan 0.000 0.486 106 S N 4.904 120.398 115.700 -0.343 0.000 2.565 106 S HA 0.917 5.382 4.470 -0.008 0.000 0.290 106 S C -1.025 173.331 174.600 -0.407 0.000 1.150 106 S CA -0.792 57.192 58.200 -0.360 0.000 1.058 106 S CB 1.495 64.553 63.200 -0.237 0.000 1.032 106 S HN 0.609 nan 8.310 nan 0.000 0.510 107 L N -0.909 120.063 121.223 -0.418 0.000 3.041 107 L HA 0.989 5.325 4.340 -0.008 0.000 0.278 107 L C -0.570 176.112 176.870 -0.313 0.000 1.051 107 L CA -0.759 53.861 54.840 -0.367 0.000 0.957 107 L CB 0.938 42.719 42.059 -0.464 0.000 1.538 107 L HN 0.800 nan 8.230 nan 0.000 0.393 108 G N -0.103 108.539 108.800 -0.263 0.000 2.692 108 G HA2 0.633 4.589 3.960 -0.008 0.000 0.291 108 G HA3 0.633 4.589 3.960 -0.008 0.000 0.291 108 G C -1.252 173.484 174.900 -0.272 0.000 1.423 108 G CA -0.815 44.120 45.100 -0.276 0.000 0.843 108 G HN 0.642 nan 8.290 nan 0.000 0.486 109 I N 1.452 121.796 120.570 -0.377 0.000 2.692 109 I HA 0.334 4.500 4.170 -0.008 0.000 0.284 109 I C 0.925 176.895 176.117 -0.245 0.000 1.159 109 I CA 0.474 61.560 61.300 -0.356 0.000 1.423 109 I CB 1.175 38.824 38.000 -0.586 0.000 1.380 109 I HN 0.606 nan 8.210 nan 0.000 0.580 110 S N 5.845 121.451 115.700 -0.156 0.000 2.685 110 S HA 0.721 5.186 4.470 -0.008 0.000 0.282 110 S C -0.791 173.769 174.600 -0.066 0.000 1.159 110 S CA -0.979 57.165 58.200 -0.092 0.000 0.833 110 S CB 1.615 64.781 63.200 -0.056 0.000 1.151 110 S HN 0.382 nan 8.310 nan 0.000 0.485 111 I N 1.595 122.141 120.570 -0.039 0.000 2.354 111 I HA 0.418 4.584 4.170 -0.008 0.000 0.292 111 I C -0.290 175.825 176.117 -0.002 0.000 0.989 111 I CA -0.480 60.798 61.300 -0.036 0.000 1.188 111 I CB 1.685 39.659 38.000 -0.044 0.000 1.342 111 I HN 0.655 nan 8.210 nan 0.000 0.457 112 M N 8.643 128.259 119.600 0.026 0.000 2.205 112 M HA 0.632 5.107 4.480 -0.008 0.000 0.344 112 M C -1.131 175.207 176.300 0.064 0.000 1.085 112 M CA -0.523 54.822 55.300 0.076 0.000 1.001 112 M CB 1.320 34.017 32.600 0.162 0.000 1.626 112 M HN 0.636 nan 8.290 nan 0.000 0.442 113 I N 0.913 121.514 120.570 0.051 0.000 2.957 113 I HA 0.580 4.746 4.170 -0.008 0.000 0.310 113 I C -0.890 175.263 176.117 0.060 0.000 1.063 113 I CA -1.132 60.194 61.300 0.044 0.000 1.033 113 I CB 1.855 39.866 38.000 0.019 0.000 1.230 113 I HN 0.703 nan 8.210 nan 0.000 0.447 114 K N 2.963 123.401 120.400 0.064 0.000 2.350 114 K HA 0.215 4.531 4.320 -0.008 0.000 0.279 114 K C -0.335 176.290 176.600 0.041 0.000 1.027 114 K CA -0.359 55.963 56.287 0.059 0.000 0.969 114 K CB 0.708 33.247 32.500 0.065 0.000 0.954 114 K HN 0.591 nan 8.250 nan 0.000 0.474 115 K N 1.475 121.896 120.400 0.035 0.000 2.484 115 K HA -0.037 4.278 4.320 -0.008 0.000 0.280 115 K C 0.778 177.392 176.600 0.023 0.000 1.013 115 K CA 1.191 57.493 56.287 0.026 0.000 1.029 115 K CB 0.397 32.910 32.500 0.022 0.000 0.902 115 K HN 0.957 nan 8.250 nan 0.000 0.481 116 G N 2.090 110.900 108.800 0.018 0.000 2.213 116 G HA2 -0.238 3.718 3.960 -0.008 0.000 0.226 116 G HA3 -0.238 3.718 3.960 -0.008 0.000 0.226 116 G C 0.186 175.095 174.900 0.016 0.000 0.992 116 G CA -0.046 45.064 45.100 0.016 0.000 0.632 116 G HN 0.584 nan 8.290 nan 0.000 0.511 117 T N 3.821 118.386 114.554 0.018 0.000 2.870 117 T HA 0.461 4.807 4.350 -0.008 0.000 0.300 117 T C -1.671 173.033 174.700 0.007 0.000 0.989 117 T CA 0.070 62.180 62.100 0.016 0.000 1.139 117 T CB 1.651 70.531 68.868 0.020 0.000 0.920 117 T HN 0.201 nan 8.240 nan 0.000 0.537 118 P HA 0.319 nan 4.420 nan 0.000 0.226 118 P C -0.908 176.385 177.300 -0.011 0.000 1.783 118 P CA -0.059 63.039 63.100 -0.003 0.000 0.980 118 P CB -0.271 31.429 31.700 -0.001 0.000 1.967 119 I N 1.199 121.760 120.570 -0.015 0.000 2.569 119 I HA 0.231 4.396 4.170 -0.008 0.000 0.290 119 I C 0.790 176.893 176.117 -0.024 0.000 1.088 119 I CA -0.518 60.765 61.300 -0.029 0.000 1.047 119 I CB 2.608 40.580 38.000 -0.046 0.000 1.237 119 I HN 0.069 nan 8.210 nan 0.000 0.421 120 E N 2.678 122.862 120.200 -0.026 0.000 2.606 120 E HA 0.135 4.481 4.350 -0.008 0.000 0.224 120 E C -0.075 176.514 176.600 -0.019 0.000 0.930 120 E CA 0.028 56.417 56.400 -0.018 0.000 1.125 120 E CB 1.238 30.930 29.700 -0.013 0.000 1.123 120 E HN 0.694 nan 8.360 nan 0.000 0.522 121 S N -1.359 114.324 115.700 -0.027 0.000 2.611 121 S HA 0.578 5.043 4.470 -0.008 0.000 0.268 121 S C 0.626 175.209 174.600 -0.028 0.000 1.156 121 S CA -0.320 57.870 58.200 -0.016 0.000 0.817 121 S CB 1.228 64.423 63.200 -0.009 0.000 1.122 121 S HN -0.035 nan 8.310 nan 0.000 0.466 122 A N 0.849 123.680 122.820 0.017 0.000 1.933 122 A HA -0.000 4.315 4.320 -0.008 0.000 0.218 122 A C 1.779 179.358 177.584 -0.009 0.000 1.175 122 A CA 2.076 54.137 52.037 0.040 0.000 0.628 122 A CB -1.305 17.847 19.000 0.253 0.000 0.814 122 A HN 0.887 nan 8.150 nan 0.000 0.444 123 E N 0.619 120.812 120.200 -0.012 0.000 2.085 123 E HA -0.180 4.165 4.350 -0.008 0.000 0.194 123 E C 1.565 178.141 176.600 -0.040 0.000 0.994 123 E CA 1.493 57.875 56.400 -0.029 0.000 0.801 123 E CB -0.291 29.391 29.700 -0.031 0.000 0.743 123 E HN 0.564 nan 8.360 nan 0.000 0.453 124 D N -0.042 120.330 120.400 -0.047 0.000 2.123 124 D HA -0.144 4.491 4.640 -0.008 0.000 0.196 124 D C 1.950 178.201 176.300 -0.082 0.000 0.992 124 D CA 0.794 54.761 54.000 -0.054 0.000 0.833 124 D CB -0.183 40.588 40.800 -0.049 0.000 0.954 124 D HN 0.175 nan 8.370 nan 0.000 0.455 125 L N 0.408 121.542 121.223 -0.148 0.000 2.056 125 L HA -0.110 4.225 4.340 -0.008 0.000 0.207 125 L C 2.474 179.253 176.870 -0.153 0.000 1.078 125 L CA 1.128 55.807 54.840 -0.269 0.000 0.749 125 L CB -0.372 41.295 42.059 -0.653 0.000 0.901 125 L HN -0.016 nan 8.230 nan 0.000 0.433 126 A N 0.786 123.552 122.820 -0.089 0.000 1.969 126 A HA -0.182 4.134 4.320 -0.008 0.000 0.218 126 A C 2.062 179.655 177.584 0.016 0.000 1.169 126 A CA 1.494 53.546 52.037 0.025 0.000 0.635 126 A CB -0.384 18.648 19.000 0.054 0.000 0.810 126 A HN 0.517 nan 8.150 nan 0.000 0.445 127 K N -0.276 120.118 120.400 -0.011 0.000 2.504 127 K HA 0.118 4.433 4.320 -0.008 0.000 0.199 127 K C 0.028 176.617 176.600 -0.017 0.000 1.028 127 K CA 0.187 56.468 56.287 -0.010 0.000 1.164 127 K CB -0.116 32.376 32.500 -0.013 0.000 0.877 127 K HN 0.628 nan 8.250 nan 0.000 0.508 128 Q N -0.945 118.839 119.800 -0.027 0.000 2.693 128 Q HA 0.353 4.688 4.340 -0.008 0.000 0.306 128 Q C -0.011 175.945 176.000 -0.074 0.000 0.969 128 Q CA -0.778 55.003 55.803 -0.036 0.000 0.757 128 Q CB 1.303 30.023 28.738 -0.029 0.000 1.494 128 Q HN 0.044 nan 8.270 nan 0.000 0.459 129 T N -4.812 109.697 114.554 -0.075 0.000 3.131 129 T HA 0.168 4.513 4.350 -0.008 0.000 0.283 129 T C 0.955 175.613 174.700 -0.070 0.000 0.906 129 T CA 0.378 62.404 62.100 -0.123 0.000 0.882 129 T CB 0.055 68.874 68.868 -0.081 0.000 1.208 129 T HN 0.519 nan 8.240 nan 0.000 0.561 130 E N 1.932 122.112 120.200 -0.032 0.000 2.058 130 E HA 0.044 4.389 4.350 -0.008 0.000 0.194 130 E C 0.147 176.754 176.600 0.012 0.000 0.997 130 E CA 1.002 57.399 56.400 -0.005 0.000 0.801 130 E CB -0.263 29.437 29.700 0.001 0.000 0.746 130 E HN 0.699 nan 8.360 nan 0.000 0.450 131 I N 1.033 121.611 120.570 0.014 0.000 2.321 131 I HA 0.346 4.511 4.170 -0.008 0.000 0.291 131 I C 0.013 176.176 176.117 0.077 0.000 0.998 131 I CA -0.878 60.458 61.300 0.059 0.000 1.227 131 I CB 1.559 39.593 38.000 0.057 0.000 1.368 131 I HN 0.068 nan 8.210 nan 0.000 0.466 132 A N 6.774 129.674 122.820 0.132 0.000 2.313 132 A HA 0.713 5.028 4.320 -0.008 0.000 0.261 132 A C -0.915 176.749 177.584 0.133 0.000 1.090 132 A CA 0.046 52.179 52.037 0.159 0.000 0.807 132 A CB 0.432 19.627 19.000 0.324 0.000 1.055 132 A HN 0.734 nan 8.150 nan 0.000 0.492 133 Y N -2.678 117.668 120.300 0.076 0.000 2.565 133 Y HA 0.696 5.244 4.550 -0.003 0.000 0.330 133 Y C -0.098 175.757 175.900 -0.076 0.000 1.150 133 Y CA -0.501 57.410 58.100 -0.315 0.000 1.055 133 Y CB 0.557 38.867 38.460 -0.249 0.000 1.337 133 Y HN 1.168 nan 8.280 nan 0.000 0.457 134 G N 0.087 108.903 108.800 0.027 0.000 2.706 134 G HA2 0.684 4.639 3.960 -0.008 0.000 0.307 134 G HA3 0.684 4.639 3.960 -0.008 0.000 0.307 134 G C -1.246 173.781 174.900 0.211 0.000 1.307 134 G CA -0.396 44.760 45.100 0.092 0.000 0.790 134 G HN 1.288 nan 8.290 nan 0.000 0.503 135 T N -2.688 112.073 114.554 0.345 0.000 2.778 135 T HA 0.640 4.985 4.350 -0.008 0.000 0.293 135 T C -0.760 174.269 174.700 0.547 0.000 1.144 135 T CA -0.603 61.654 62.100 0.261 0.000 1.010 135 T CB 1.450 70.486 68.868 0.279 0.000 1.325 135 T HN 1.103 nan 8.240 nan 0.000 0.515 136 L N 1.859 123.308 121.223 0.377 0.000 2.453 136 L HA 0.430 4.766 4.340 -0.008 0.000 0.272 136 L C 0.063 177.130 176.870 0.328 0.000 1.182 136 L CA 0.182 55.267 54.840 0.409 0.000 0.858 136 L CB 0.091 42.325 42.059 0.290 0.000 1.120 136 L HN 0.779 nan 8.230 nan 0.000 0.474 137 D N 2.396 122.973 120.400 0.296 0.000 2.339 137 D HA 0.227 4.863 4.640 -0.008 0.000 0.245 137 D C -0.066 176.305 176.300 0.119 0.000 1.115 137 D CA 0.555 54.650 54.000 0.159 0.000 0.917 137 D CB 1.000 41.891 40.800 0.151 0.000 1.192 137 D HN 0.690 nan 8.370 nan 0.000 0.428 138 S N 0.438 116.167 115.700 0.047 0.000 3.791 138 S HA 0.051 4.517 4.470 -0.008 0.000 0.393 138 S C 0.116 174.784 174.600 0.114 0.000 0.936 138 S CA 0.550 58.788 58.200 0.063 0.000 1.234 138 S CB -1.504 61.746 63.200 0.083 0.000 0.891 138 S HN 0.890 nan 8.310 nan 0.000 0.519 139 G N 0.511 109.362 108.800 0.085 0.000 2.554 139 G HA2 0.598 4.554 3.960 -0.008 0.000 0.306 139 G HA3 0.598 4.554 3.960 -0.008 0.000 0.306 139 G C 0.499 175.429 174.900 0.049 0.000 1.320 139 G CA 0.241 45.393 45.100 0.086 0.000 0.800 139 G HN 0.793 nan 8.290 nan 0.000 0.481 140 S N -1.134 114.576 115.700 0.017 0.000 2.402 140 S HA -0.067 4.398 4.470 -0.008 0.000 0.229 140 S C 2.035 176.644 174.600 0.015 0.000 1.021 140 S CA 2.377 60.581 58.200 0.006 0.000 0.974 140 S CB -0.489 62.692 63.200 -0.032 0.000 0.800 140 S HN 0.530 nan 8.310 nan 0.000 0.484 141 T N 2.225 116.785 114.554 0.011 0.000 2.737 141 T HA -0.009 4.337 4.350 -0.008 0.000 0.265 141 T C 1.768 176.627 174.700 0.266 0.000 1.038 141 T CA 1.496 63.635 62.100 0.065 0.000 1.144 141 T CB -0.297 68.592 68.868 0.034 0.000 0.866 141 T HN 0.523 nan 8.240 nan 0.000 0.434 142 K N 0.972 121.508 120.400 0.225 0.000 2.097 142 K HA -0.148 4.167 4.320 -0.008 0.000 0.206 142 K C 2.177 178.823 176.600 0.077 0.000 1.049 142 K CA 1.451 57.890 56.287 0.253 0.000 0.933 142 K CB -0.034 32.530 32.500 0.107 0.000 0.717 142 K HN 0.403 nan 8.250 nan 0.000 0.442 143 E N -0.248 119.954 120.200 0.004 0.000 2.077 143 E HA -0.197 4.148 4.350 -0.008 0.000 0.193 143 E C 1.750 178.275 176.600 -0.125 0.000 0.989 143 E CA 1.225 57.563 56.400 -0.103 0.000 0.800 143 E CB -0.227 29.441 29.700 -0.053 0.000 0.746 143 E HN 0.322 nan 8.360 nan 0.000 0.452 144 F N 0.579 120.410 119.950 -0.197 0.000 2.087 144 F HA -0.286 4.236 4.527 -0.009 0.000 0.299 144 F C 1.703 177.275 175.800 -0.380 0.000 1.100 144 F CA 1.561 59.369 58.000 -0.319 0.000 1.226 144 F CB -0.180 38.554 39.000 -0.443 0.000 0.983 144 F HN -0.061 nan 8.300 nan 0.000 0.479 145 F N 0.268 120.175 119.950 -0.071 0.000 2.163 145 F HA -0.014 4.510 4.527 -0.005 0.000 0.297 145 F C 2.686 178.182 175.800 -0.507 0.000 1.094 145 F CA 1.618 59.551 58.000 -0.112 0.000 1.290 145 F CB -0.826 38.346 39.000 0.286 0.000 1.017 145 F HN -0.163 nan 8.300 nan 0.000 0.483 146 R N 0.488 120.477 120.500 -0.852 0.000 2.120 146 R HA -0.148 4.187 4.340 -0.008 0.000 0.234 146 R C 2.400 178.305 176.300 -0.658 0.000 1.123 146 R CA 1.348 56.580 56.100 -1.446 0.000 0.975 146 R CB -0.166 29.296 30.300 -1.397 0.000 0.866 146 R HN 0.186 nan 8.270 nan 0.000 0.446 147 R N -0.057 120.160 120.500 -0.471 0.000 2.161 147 R HA 0.059 4.394 4.340 -0.008 0.000 0.213 147 R C 0.378 176.495 176.300 -0.305 0.000 1.055 147 R CA 0.467 56.369 56.100 -0.330 0.000 0.996 147 R CB -0.003 30.122 30.300 -0.292 0.000 0.901 147 R HN 0.026 nan 8.270 nan 0.000 0.456 148 S N 0.715 116.176 115.700 -0.399 0.000 2.558 148 S HA 0.022 4.488 4.470 -0.008 0.000 0.288 148 S C 0.307 174.828 174.600 -0.132 0.000 1.318 148 S CA -0.069 57.927 58.200 -0.340 0.000 1.056 148 S CB 0.678 63.631 63.200 -0.411 0.000 0.853 148 S HN 0.220 nan 8.310 nan 0.000 0.505 149 K N 3.429 123.772 120.400 -0.096 0.000 2.455 149 K HA 0.274 4.589 4.320 -0.008 0.000 0.206 149 K C -0.399 176.188 176.600 -0.022 0.000 1.027 149 K CA -0.188 56.075 56.287 -0.040 0.000 1.113 149 K CB 0.153 32.627 32.500 -0.043 0.000 0.850 149 K HN 0.486 nan 8.250 nan 0.000 0.503 150 I N 1.460 122.022 120.570 -0.013 0.000 2.416 150 I HA 0.092 4.258 4.170 -0.008 0.000 0.288 150 I C 1.764 177.847 176.117 -0.057 0.000 1.051 150 I CA -0.231 61.040 61.300 -0.047 0.000 1.375 150 I CB 0.743 38.702 38.000 -0.068 0.000 1.407 150 I HN 0.023 nan 8.210 nan 0.000 0.516 151 A N 6.653 129.433 122.820 -0.067 0.000 1.896 151 A HA -0.202 4.113 4.320 -0.008 0.000 0.220 151 A C 2.259 179.828 177.584 -0.024 0.000 1.206 151 A CA 2.503 54.521 52.037 -0.031 0.000 0.647 151 A CB -0.810 18.168 19.000 -0.037 0.000 0.828 151 A HN 0.641 nan 8.150 nan 0.000 0.455 152 V N -1.329 118.504 119.914 -0.135 0.000 2.407 152 V HA -0.222 3.894 4.120 -0.008 0.000 0.248 152 V C 2.305 178.450 176.094 0.083 0.000 1.055 152 V CA 2.282 64.521 62.300 -0.102 0.000 1.049 152 V CB -0.772 30.908 31.823 -0.238 0.000 0.662 152 V HN 0.639 nan 8.190 nan 0.000 0.455 153 Y N 0.851 121.269 120.300 0.197 0.000 2.314 153 Y HA 0.012 4.557 4.550 -0.008 0.000 0.293 153 Y C 2.531 178.650 175.900 0.365 0.000 1.129 153 Y CA 1.007 59.313 58.100 0.343 0.000 1.201 153 Y CB -0.812 37.773 38.460 0.208 0.000 0.999 153 Y HN 0.395 nan 8.280 nan 0.000 0.541 154 E N 0.390 120.797 120.200 0.344 0.000 2.077 154 E HA -0.230 4.116 4.350 -0.008 0.000 0.193 154 E C 2.124 178.922 176.600 0.331 0.000 0.989 154 E CA 1.256 57.843 56.400 0.312 0.000 0.800 154 E CB -0.090 29.718 29.700 0.179 0.000 0.746 154 E HN 0.362 nan 8.360 nan 0.000 0.452 155 K N 0.498 121.052 120.400 0.258 0.000 2.057 155 K HA -0.123 4.192 4.320 -0.008 0.000 0.206 155 K C 2.140 178.921 176.600 0.302 0.000 1.050 155 K CA 1.109 57.530 56.287 0.223 0.000 0.935 155 K CB 0.039 32.632 32.500 0.154 0.000 0.715 155 K HN 0.061 nan 8.250 nan 0.000 0.439 156 M N -0.339 119.497 119.600 0.392 0.000 2.086 156 M HA -0.217 4.258 4.480 -0.008 0.000 0.261 156 M C 2.102 178.663 176.300 0.435 0.000 1.067 156 M CA 1.662 57.252 55.300 0.484 0.000 1.116 156 M CB -0.523 32.359 32.600 0.470 0.000 1.348 156 M HN 0.422 nan 8.290 nan 0.000 0.407 157 W N 1.358 122.833 121.300 0.293 0.000 2.358 157 W HA -0.197 4.462 4.660 -0.001 0.000 0.303 157 W C 1.727 178.343 176.519 0.162 0.000 1.208 157 W CA 1.876 59.359 57.345 0.231 0.000 1.274 157 W CB -0.415 29.204 29.460 0.265 0.000 1.138 157 W HN 0.179 nan 8.180 nan 0.000 0.515 158 T N 0.568 115.146 114.554 0.040 0.000 2.720 158 T HA -0.332 4.014 4.350 -0.008 0.000 0.268 158 T C 1.347 175.953 174.700 -0.157 0.000 1.037 158 T CA 2.168 64.203 62.100 -0.108 0.000 1.144 158 T CB -1.009 67.895 68.868 0.061 0.000 0.864 158 T HN 0.394 nan 8.240 nan 0.000 0.444 159 Y N 1.569 121.792 120.300 -0.128 0.000 2.114 159 Y HA -0.079 4.467 4.550 -0.006 0.000 0.284 159 Y C 2.313 178.034 175.900 -0.298 0.000 1.143 159 Y CA 1.293 59.285 58.100 -0.180 0.000 1.135 159 Y CB -0.527 37.844 38.460 -0.147 0.000 0.980 159 Y HN 0.101 nan 8.280 nan 0.000 0.499 160 M N 0.583 119.757 119.600 -0.710 0.000 2.159 160 M HA -0.191 4.284 4.480 -0.008 0.000 0.263 160 M C 2.269 178.180 176.300 -0.648 0.000 1.063 160 M CA 2.265 57.049 55.300 -0.859 0.000 1.110 160 M CB -0.374 32.005 32.600 -0.369 0.000 1.374 160 M HN 0.382 nan 8.290 nan 0.000 0.411 161 R N 0.356 120.420 120.500 -0.728 0.000 2.152 161 R HA -0.078 4.258 4.340 -0.008 0.000 0.232 161 R C 1.461 177.566 176.300 -0.324 0.000 1.117 161 R CA 1.855 57.558 56.100 -0.661 0.000 0.981 161 R CB -0.666 28.943 30.300 -1.151 0.000 0.870 161 R HN 0.361 nan 8.270 nan 0.000 0.451 162 S N -0.999 114.479 115.700 -0.370 0.000 2.749 162 S HA 0.516 4.981 4.470 -0.008 0.000 0.246 162 S C 0.387 174.822 174.600 -0.274 0.000 1.023 162 S CA -0.444 57.609 58.200 -0.245 0.000 1.012 162 S CB 0.756 63.846 63.200 -0.184 0.000 0.942 162 S HN 0.441 nan 8.310 nan 0.000 0.531 163 A N 1.811 124.366 122.820 -0.441 0.000 2.425 163 A HA 0.602 4.917 4.320 -0.008 0.000 0.249 163 A C 0.167 177.602 177.584 -0.248 0.000 1.084 163 A CA 0.005 51.774 52.037 -0.446 0.000 0.781 163 A CB 0.278 18.788 19.000 -0.818 0.000 1.019 163 A HN 0.389 nan 8.150 nan 0.000 0.490 164 E N 2.119 122.227 120.200 -0.154 0.000 2.275 164 E HA 0.448 4.794 4.350 -0.008 0.000 0.270 164 E C -2.261 174.298 176.600 -0.068 0.000 0.882 164 E CA -1.290 55.051 56.400 -0.097 0.000 0.758 164 E CB 1.345 31.003 29.700 -0.069 0.000 1.195 164 E HN 0.734 nan 8.360 nan 0.000 0.419 165 P HA 0.093 nan 4.420 nan 0.000 0.273 165 P C 0.074 177.311 177.300 -0.106 0.000 1.250 165 P CA -0.449 62.606 63.100 -0.074 0.000 0.793 165 P CB 0.578 32.235 31.700 -0.071 0.000 1.011 166 S N -0.406 115.244 115.700 -0.083 0.000 2.558 166 S HA 0.022 4.487 4.470 -0.008 0.000 0.293 166 S C 1.117 175.620 174.600 -0.163 0.000 1.292 166 S CA -0.276 57.870 58.200 -0.090 0.000 1.063 166 S CB -0.217 63.002 63.200 0.031 0.000 0.831 166 S HN 0.351 nan 8.310 nan 0.000 0.499 167 V N 3.358 123.058 119.914 -0.357 0.000 3.647 167 V HA 0.443 4.559 4.120 -0.008 0.000 0.279 167 V C -0.087 175.861 176.094 -0.244 0.000 1.314 167 V CA -0.173 61.955 62.300 -0.287 0.000 1.125 167 V CB -1.130 30.486 31.823 -0.346 0.000 0.907 167 V HN 0.620 nan 8.190 nan 0.000 0.434 168 F N 2.403 122.428 119.950 0.125 0.000 2.408 168 F HA 0.680 5.200 4.527 -0.011 0.000 0.344 168 F C 0.915 176.805 175.800 0.150 0.000 1.112 168 F CA -0.357 57.750 58.000 0.178 0.000 1.096 168 F CB 1.354 40.436 39.000 0.136 0.000 1.129 168 F HN 0.111 nan 8.300 nan 0.000 0.486 169 T N -0.721 114.062 114.554 0.381 0.000 2.950 169 T HA 0.406 4.751 4.350 -0.008 0.000 0.288 169 T C 0.906 175.742 174.700 0.228 0.000 1.035 169 T CA -0.922 61.313 62.100 0.224 0.000 1.028 169 T CB 2.054 71.001 68.868 0.131 0.000 1.109 169 T HN 0.721 nan 8.240 nan 0.000 0.514 170 R N 0.224 120.814 120.500 0.151 0.000 2.100 170 R HA 0.102 4.437 4.340 -0.008 0.000 0.220 170 R C 0.660 177.061 176.300 0.169 0.000 1.091 170 R CA 1.150 57.337 56.100 0.144 0.000 0.986 170 R CB -0.210 30.147 30.300 0.095 0.000 0.888 170 R HN 0.905 nan 8.270 nan 0.000 0.444 171 T N -3.665 110.982 114.554 0.156 0.000 2.901 171 T HA 0.176 4.522 4.350 -0.008 0.000 0.293 171 T C 0.996 175.819 174.700 0.205 0.000 1.084 171 T CA -0.261 61.946 62.100 0.178 0.000 1.008 171 T CB 1.717 70.654 68.868 0.116 0.000 1.170 171 T HN 0.154 nan 8.240 nan 0.000 0.509 172 T N -0.838 113.875 114.554 0.264 0.000 2.821 172 T HA -0.006 4.339 4.350 -0.008 0.000 0.267 172 T C 2.346 177.120 174.700 0.122 0.000 1.046 172 T CA 1.069 63.359 62.100 0.318 0.000 1.139 172 T CB -0.961 68.123 68.868 0.360 0.000 0.871 172 T HN 0.902 nan 8.240 nan 0.000 0.454 173 A N 2.010 124.891 122.820 0.101 0.000 1.940 173 A HA -0.139 4.176 4.320 -0.008 0.000 0.219 173 A C 2.311 179.881 177.584 -0.023 0.000 1.176 173 A CA 1.772 53.840 52.037 0.051 0.000 0.631 173 A CB -0.732 18.305 19.000 0.061 0.000 0.814 173 A HN 0.694 nan 8.150 nan 0.000 0.446 174 E N -0.830 119.345 120.200 -0.042 0.000 2.072 174 E HA -0.089 4.256 4.350 -0.008 0.000 0.191 174 E C 2.183 178.640 176.600 -0.238 0.000 0.985 174 E CA 0.714 57.055 56.400 -0.098 0.000 0.801 174 E CB -0.362 29.305 29.700 -0.054 0.000 0.750 174 E HN 0.613 nan 8.360 nan 0.000 0.452 175 G N 0.931 109.457 108.800 -0.457 0.000 2.418 175 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.217 175 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.217 175 G C 1.743 176.255 174.900 -0.647 0.000 1.158 175 G CA 0.709 45.166 45.100 -1.071 0.000 0.771 175 G HN 0.119 nan 8.290 nan 0.000 0.545 176 V N 1.483 121.183 119.914 -0.356 0.000 2.427 176 V HA -0.085 4.030 4.120 -0.008 0.000 0.248 176 V C 3.291 179.373 176.094 -0.020 0.000 1.051 176 V CA 1.875 64.144 62.300 -0.053 0.000 1.048 176 V CB -0.710 31.149 31.823 0.060 0.000 0.666 176 V HN 0.466 nan 8.190 nan 0.000 0.456 177 A N -0.002 122.785 122.820 -0.055 0.000 1.969 177 A HA -0.234 4.082 4.320 -0.008 0.000 0.218 177 A C 2.385 179.941 177.584 -0.047 0.000 1.169 177 A CA 1.939 53.955 52.037 -0.035 0.000 0.635 177 A CB -0.510 18.466 19.000 -0.041 0.000 0.810 177 A HN 0.496 nan 8.150 nan 0.000 0.445 178 R N -0.504 119.935 120.500 -0.103 0.000 2.090 178 R HA -0.048 4.287 4.340 -0.008 0.000 0.228 178 R C 1.840 178.168 176.300 0.047 0.000 1.110 178 R CA 1.461 57.471 56.100 -0.150 0.000 0.973 178 R CB -0.320 29.709 30.300 -0.451 0.000 0.869 178 R HN 0.283 nan 8.270 nan 0.000 0.440 179 V N 0.976 121.010 119.914 0.200 0.000 2.343 179 V HA -0.231 3.884 4.120 -0.008 0.000 0.247 179 V C 2.293 178.469 176.094 0.138 0.000 1.051 179 V CA 1.974 64.433 62.300 0.265 0.000 1.036 179 V CB -0.474 31.488 31.823 0.230 0.000 0.654 179 V HN 0.368 nan 8.190 nan 0.000 0.451 180 R N -0.089 120.461 120.500 0.083 0.000 2.148 180 R HA -0.053 4.283 4.340 -0.008 0.000 0.227 180 R C 1.903 178.228 176.300 0.041 0.000 1.103 180 R CA 0.738 56.872 56.100 0.056 0.000 0.983 180 R CB -0.097 30.228 30.300 0.042 0.000 0.874 180 R HN 0.335 nan 8.270 nan 0.000 0.451 181 K N -0.427 119.990 120.400 0.028 0.000 2.374 181 K HA 0.180 4.495 4.320 -0.008 0.000 0.196 181 K C 0.895 177.504 176.600 0.016 0.000 1.023 181 K CA 0.346 56.640 56.287 0.011 0.000 1.103 181 K CB 1.034 33.526 32.500 -0.014 0.000 0.848 181 K HN -0.078 nan 8.250 nan 0.000 0.528 182 S N 0.698 116.425 115.700 0.044 0.000 2.557 182 S HA 0.105 4.570 4.470 -0.008 0.000 0.223 182 S C 0.005 174.644 174.600 0.063 0.000 0.969 182 S CA -0.189 58.045 58.200 0.056 0.000 0.927 182 S CB 0.066 63.331 63.200 0.108 0.000 0.806 182 S HN 0.233 nan 8.310 nan 0.000 0.489 183 K N 0.461 120.893 120.400 0.053 0.000 3.069 183 K HA -0.219 4.097 4.320 -0.008 0.000 0.267 183 K C 0.770 177.402 176.600 0.053 0.000 1.082 183 K CA 0.350 56.664 56.287 0.044 0.000 0.782 183 K CB -2.064 30.455 32.500 0.032 0.000 1.230 183 K HN 0.587 nan 8.250 nan 0.000 0.488 184 G N -0.252 108.591 108.800 0.071 0.000 2.157 184 G HA2 -0.298 3.658 3.960 -0.008 0.000 0.248 184 G HA3 -0.298 3.658 3.960 -0.008 0.000 0.248 184 G C 0.503 175.454 174.900 0.085 0.000 0.979 184 G CA 0.422 45.564 45.100 0.070 0.000 0.650 184 G HN 0.188 nan 8.290 nan 0.000 0.529 185 K N -0.733 119.734 120.400 0.112 0.000 2.387 185 K HA 0.409 4.724 4.320 -0.008 0.000 0.198 185 K C -0.133 176.606 176.600 0.232 0.000 1.022 185 K CA -0.157 56.207 56.287 0.128 0.000 1.128 185 K CB 0.331 32.891 32.500 0.099 0.000 0.853 185 K HN 0.447 nan 8.250 nan 0.000 0.523 186 F N 0.584 120.570 119.950 0.061 0.000 2.569 186 F HA 0.534 5.057 4.527 -0.007 0.000 0.312 186 F C -1.317 174.557 175.800 0.124 0.000 1.109 186 F CA -1.323 56.732 58.000 0.091 0.000 0.919 186 F CB 1.566 40.602 39.000 0.060 0.000 1.211 186 F HN -0.101 nan 8.300 nan 0.000 0.446 187 A N 4.910 127.427 122.820 -0.506 0.000 2.374 187 A HA 0.788 5.103 4.320 -0.008 0.000 0.317 187 A C -2.227 175.055 177.584 -0.503 0.000 1.094 187 A CA -0.497 51.352 52.037 -0.314 0.000 0.765 187 A CB 1.071 19.979 19.000 -0.153 0.000 1.268 187 A HN 0.654 nan 8.150 nan 0.000 0.438 188 F N 1.538 121.305 119.950 -0.304 0.000 2.507 188 F HA 0.640 5.162 4.527 -0.009 0.000 0.325 188 F C -1.006 174.775 175.800 -0.033 0.000 1.116 188 F CA -1.315 56.595 58.000 -0.150 0.000 0.930 188 F CB 1.626 40.672 39.000 0.076 0.000 1.146 188 F HN 0.413 nan 8.300 nan 0.000 0.447 189 L N 7.619 128.542 121.223 -0.501 0.000 2.255 189 L HA 0.475 4.810 4.340 -0.008 0.000 0.289 189 L C -1.116 175.403 176.870 -0.584 0.000 1.046 189 L CA -0.671 53.949 54.840 -0.366 0.000 0.816 189 L CB 0.654 42.638 42.059 -0.126 0.000 1.197 189 L HN 0.458 nan 8.230 nan 0.000 0.427 190 L N 0.414 121.416 121.223 -0.368 0.000 2.397 190 L HA 0.618 4.953 4.340 -0.008 0.000 0.251 190 L C -0.360 176.443 176.870 -0.112 0.000 1.064 190 L CA -1.390 53.296 54.840 -0.256 0.000 0.859 190 L CB 0.776 42.740 42.059 -0.158 0.000 1.468 190 L HN 0.302 nan 8.230 nan 0.000 0.411 191 E N 0.078 120.242 120.200 -0.060 0.000 2.398 191 E HA 0.200 4.546 4.350 -0.008 0.000 0.263 191 E C 0.716 177.330 176.600 0.023 0.000 1.046 191 E CA 0.500 56.873 56.400 -0.045 0.000 0.908 191 E CB 0.904 30.599 29.700 -0.008 0.000 0.963 191 E HN 0.785 nan 8.360 nan 0.000 0.431 192 S N 1.436 117.123 115.700 -0.022 0.000 2.383 192 S HA -0.249 4.217 4.470 -0.008 0.000 0.229 192 S C 1.976 176.643 174.600 0.112 0.000 1.030 192 S CA 1.753 59.962 58.200 0.015 0.000 1.002 192 S CB -0.846 62.325 63.200 -0.049 0.000 0.829 192 S HN 0.734 nan 8.310 nan 0.000 0.467 193 T N 1.167 115.806 114.554 0.143 0.000 2.665 193 T HA -0.119 4.227 4.350 -0.008 0.000 0.268 193 T C 1.920 176.935 174.700 0.526 0.000 1.035 193 T CA 1.643 63.940 62.100 0.327 0.000 1.151 193 T CB -0.598 68.527 68.868 0.429 0.000 0.862 193 T HN 0.258 nan 8.240 nan 0.000 0.438 194 M N 1.749 121.590 119.600 0.401 0.000 2.099 194 M HA 0.041 4.516 4.480 -0.008 0.000 0.262 194 M C 2.420 178.913 176.300 0.322 0.000 1.067 194 M CA 1.226 56.742 55.300 0.360 0.000 1.124 194 M CB -1.727 31.047 32.600 0.291 0.000 1.353 194 M HN 0.274 nan 8.290 nan 0.000 0.410 195 N N 1.029 119.873 118.700 0.240 0.000 2.061 195 N HA -0.188 4.548 4.740 -0.008 0.000 0.193 195 N C 1.548 177.175 175.510 0.196 0.000 1.030 195 N CA 1.733 54.896 53.050 0.189 0.000 0.856 195 N CB -0.108 38.451 38.487 0.120 0.000 1.023 195 N HN 0.464 nan 8.380 nan 0.000 0.424 196 E N -1.397 118.939 120.200 0.227 0.000 2.106 196 E HA -0.184 4.162 4.350 -0.008 0.000 0.192 196 E C 1.700 178.464 176.600 0.273 0.000 0.984 196 E CA 0.709 57.242 56.400 0.222 0.000 0.806 196 E CB -0.232 29.598 29.700 0.216 0.000 0.750 196 E HN 0.460 nan 8.360 nan 0.000 0.458 197 Y N 1.302 121.746 120.300 0.240 0.000 2.145 197 Y HA -0.203 4.342 4.550 -0.008 0.000 0.286 197 Y C 1.914 177.842 175.900 0.048 0.000 1.145 197 Y CA 1.506 59.663 58.100 0.095 0.000 1.148 197 Y CB -0.059 38.356 38.460 -0.075 0.000 0.981 197 Y HN -0.059 nan 8.280 nan 0.000 0.507 198 I N 0.166 120.832 120.570 0.160 0.000 2.315 198 I HA -0.243 3.922 4.170 -0.008 0.000 0.248 198 I C 2.437 178.557 176.117 0.004 0.000 1.117 198 I CA 1.675 63.015 61.300 0.066 0.000 1.404 198 I CB -0.462 37.637 38.000 0.165 0.000 1.071 198 I HN 0.309 nan 8.210 nan 0.000 0.419 199 E N 1.205 121.429 120.200 0.040 0.000 2.160 199 E HA -0.263 4.083 4.350 -0.008 0.000 0.195 199 E C 1.811 178.399 176.600 -0.020 0.000 0.991 199 E CA 1.212 57.626 56.400 0.023 0.000 0.810 199 E CB 0.062 29.789 29.700 0.045 0.000 0.742 199 E HN 0.556 nan 8.360 nan 0.000 0.466 200 Q N -0.257 119.507 119.800 -0.061 0.000 2.320 200 Q HA 0.153 4.489 4.340 -0.008 0.000 0.201 200 Q C -0.139 175.782 176.000 -0.131 0.000 0.910 200 Q CA 0.055 55.805 55.803 -0.087 0.000 0.946 200 Q CB 0.623 29.309 28.738 -0.087 0.000 1.062 200 Q HN 0.031 nan 8.270 nan 0.000 0.503 201 R N 0.111 120.525 120.500 -0.143 0.000 2.854 201 R HA 0.307 4.642 4.340 -0.008 0.000 0.271 201 R C -0.598 175.659 176.300 -0.071 0.000 0.994 201 R CA -0.991 55.022 56.100 -0.144 0.000 0.945 201 R CB 1.235 31.379 30.300 -0.260 0.000 1.194 201 R HN -0.165 nan 8.270 nan 0.000 0.476 202 K N 2.243 122.614 120.400 -0.048 0.000 2.527 202 K HA 0.003 4.318 4.320 -0.008 0.000 0.278 202 K C -1.686 174.910 176.600 -0.005 0.000 0.981 202 K CA -0.659 55.617 56.287 -0.018 0.000 1.009 202 K CB 0.274 32.770 32.500 -0.006 0.000 0.895 202 K HN 0.450 nan 8.250 nan 0.000 0.493 203 P HA 0.134 nan 4.420 nan 0.000 0.256 203 P C -0.702 176.601 177.300 0.005 0.000 1.384 203 P CA -0.171 62.933 63.100 0.007 0.000 0.879 203 P CB -0.187 31.521 31.700 0.015 0.000 1.403 204 c N 0.924 119.524 118.600 0.000 0.000 4.454 204 c HA -0.111 4.455 4.570 -0.008 0.000 0.298 204 c C 1.049 175.145 174.090 0.011 0.000 1.384 204 c CA 0.956 57.284 56.329 -0.000 0.000 2.002 204 c CB -3.086 39.420 42.510 -0.006 0.000 1.249 204 c HN 0.508 nan 8.230 nan 0.000 0.783 205 D N -0.375 120.037 120.400 0.020 0.000 2.431 205 D HA 0.190 4.826 4.640 -0.008 0.000 0.213 205 D C 0.542 176.864 176.300 0.037 0.000 1.130 205 D CA 0.854 54.870 54.000 0.026 0.000 0.834 205 D CB 0.057 40.873 40.800 0.028 0.000 0.985 205 D HN 0.705 nan 8.370 nan 0.000 0.504 206 T N -1.802 112.776 114.554 0.041 0.000 2.926 206 T HA 0.757 5.102 4.350 -0.008 0.000 0.289 206 T C -0.030 174.698 174.700 0.046 0.000 1.054 206 T CA -0.947 61.185 62.100 0.053 0.000 1.015 206 T CB 2.305 71.219 68.868 0.076 0.000 1.167 206 T HN 0.224 nan 8.240 nan 0.000 0.526 207 M N -0.516 119.113 119.600 0.050 0.000 2.603 207 M HA 0.577 5.053 4.480 -0.008 0.000 0.275 207 M C -1.355 174.971 176.300 0.044 0.000 1.226 207 M CA -1.130 54.196 55.300 0.042 0.000 0.870 207 M CB 2.295 34.911 32.600 0.028 0.000 1.716 207 M HN 0.697 nan 8.290 nan 0.000 0.482 208 K N 2.146 122.570 120.400 0.041 0.000 2.249 208 K HA 0.626 4.941 4.320 -0.008 0.000 0.280 208 K C -1.079 175.530 176.600 0.016 0.000 1.033 208 K CA -0.590 55.716 56.287 0.031 0.000 0.946 208 K CB 1.153 33.673 32.500 0.034 0.000 1.005 208 K HN 0.695 nan 8.250 nan 0.000 0.469 209 V N 0.728 120.645 119.914 0.006 0.000 2.604 209 V HA 0.848 4.963 4.120 -0.008 0.000 0.305 209 V C 0.180 176.271 176.094 -0.005 0.000 1.043 209 V CA 0.074 62.373 62.300 -0.001 0.000 0.888 209 V CB 0.586 32.406 31.823 -0.005 0.000 0.995 209 V HN 1.112 nan 8.190 nan 0.000 0.429 210 G N 2.663 111.461 108.800 -0.004 0.000 2.782 210 G HA2 0.310 4.265 3.960 -0.008 0.000 0.228 210 G HA3 0.310 4.265 3.960 -0.008 0.000 0.228 210 G C 0.232 175.127 174.900 -0.007 0.000 1.372 210 G CA -0.004 45.094 45.100 -0.004 0.000 0.862 210 G HN 2.007 nan 8.290 nan 0.000 0.547 211 G N -0.648 108.147 108.800 -0.007 0.000 2.543 211 G HA2 0.528 4.484 3.960 -0.008 0.000 0.290 211 G HA3 0.528 4.484 3.960 -0.008 0.000 0.290 211 G C 0.123 175.005 174.900 -0.030 0.000 1.310 211 G CA -0.102 44.987 45.100 -0.018 0.000 1.025 211 G HN 0.857 nan 8.290 nan 0.000 0.502 212 N N -0.789 117.879 118.700 -0.054 0.000 2.508 212 N HA 0.137 4.873 4.740 -0.008 0.000 0.264 212 N C 0.963 176.416 175.510 -0.096 0.000 1.216 212 N CA -0.586 52.406 53.050 -0.096 0.000 0.943 212 N CB 1.567 39.978 38.487 -0.126 0.000 1.113 212 N HN 0.104 nan 8.380 nan 0.000 0.447 213 L N 0.432 121.547 121.223 -0.179 0.000 2.418 213 L HA 0.090 4.425 4.340 -0.008 0.000 0.218 213 L C 0.671 177.404 176.870 -0.228 0.000 1.125 213 L CA 1.057 55.783 54.840 -0.190 0.000 0.835 213 L CB -0.761 41.028 42.059 -0.450 0.000 0.953 213 L HN 0.686 nan 8.230 nan 0.000 0.454 214 D N -3.843 116.380 120.400 -0.295 0.000 2.851 214 D HA 0.328 4.964 4.640 -0.008 0.000 0.339 214 D C -0.870 175.306 176.300 -0.206 0.000 1.347 214 D CA -0.626 53.239 54.000 -0.223 0.000 0.888 214 D CB 1.308 41.919 40.800 -0.314 0.000 1.431 214 D HN -0.280 nan 8.370 nan 0.000 0.509 215 S N -0.811 114.786 115.700 -0.172 0.000 2.668 215 S HA 0.635 5.101 4.470 -0.008 0.000 0.277 215 S C -1.099 173.388 174.600 -0.188 0.000 1.170 215 S CA -0.649 57.445 58.200 -0.175 0.000 0.994 215 S CB 0.400 63.523 63.200 -0.129 0.000 1.051 215 S HN 0.755 nan 8.310 nan 0.000 0.484 216 K N 2.384 122.638 120.400 -0.243 0.000 2.412 216 K HA 0.732 5.048 4.320 -0.008 0.000 0.267 216 K C -0.478 175.912 176.600 -0.350 0.000 0.923 216 K CA -0.983 55.147 56.287 -0.262 0.000 0.747 216 K CB 0.655 33.004 32.500 -0.252 0.000 1.450 216 K HN 0.712 nan 8.250 nan 0.000 0.346 217 G N -0.250 108.318 108.800 -0.386 0.000 2.690 217 G HA2 0.588 4.544 3.960 -0.008 0.000 0.291 217 G HA3 0.588 4.544 3.960 -0.008 0.000 0.291 217 G C -1.906 172.692 174.900 -0.502 0.000 1.403 217 G CA -0.572 44.235 45.100 -0.487 0.000 0.864 217 G HN 0.265 nan 8.290 nan 0.000 0.480 218 Y N -0.323 119.639 120.300 -0.563 0.000 2.320 218 Y HA 0.693 5.239 4.550 -0.008 0.000 0.324 218 Y C 0.925 176.421 175.900 -0.673 0.000 1.190 218 Y CA -0.857 56.840 58.100 -0.672 0.000 1.215 218 Y CB 2.020 39.883 38.460 -0.995 0.000 1.221 218 Y HN 0.713 nan 8.280 nan 0.000 0.486 219 G N 0.615 109.405 108.800 -0.016 0.000 2.612 219 G HA2 0.538 4.493 3.960 -0.008 0.000 0.298 219 G HA3 0.538 4.493 3.960 -0.008 0.000 0.298 219 G C -1.741 173.543 174.900 0.640 0.000 1.336 219 G CA -0.839 44.454 45.100 0.322 0.000 0.953 219 G HN 0.437 nan 8.290 nan 0.000 0.482 220 V N 0.647 120.880 119.914 0.533 0.000 2.555 220 V HA 0.549 4.664 4.120 -0.008 0.000 0.286 220 V C 0.787 176.976 176.094 0.159 0.000 1.044 220 V CA -0.038 62.434 62.300 0.285 0.000 1.026 220 V CB 0.966 32.864 31.823 0.125 0.000 0.981 220 V HN 1.048 nan 8.190 nan 0.000 0.480 221 A N 4.133 126.949 122.820 -0.007 0.000 2.337 221 A HA 0.908 5.224 4.320 -0.008 0.000 0.329 221 A C 0.064 177.522 177.584 -0.210 0.000 1.146 221 A CA -0.403 51.475 52.037 -0.264 0.000 0.800 221 A CB 1.484 20.182 19.000 -0.502 0.000 1.220 221 A HN 0.921 nan 8.150 nan 0.000 0.472 222 T N -0.121 114.290 114.554 -0.239 0.000 2.906 222 T HA 0.767 5.112 4.350 -0.008 0.000 0.295 222 T C -3.210 171.363 174.700 -0.211 0.000 1.061 222 T CA -2.116 59.877 62.100 -0.179 0.000 1.000 222 T CB 1.644 70.441 68.868 -0.118 0.000 1.103 222 T HN 0.315 nan 8.240 nan 0.000 0.486 223 P HA 0.250 nan 4.420 nan 0.000 0.272 223 P C -0.364 176.845 177.300 -0.152 0.000 1.223 223 P CA -0.640 62.349 63.100 -0.185 0.000 0.784 223 P CB 0.386 31.999 31.700 -0.145 0.000 0.923 224 K N 1.659 121.965 120.400 -0.157 0.000 2.524 224 K HA 0.126 4.441 4.320 -0.008 0.000 0.279 224 K C 1.579 178.129 176.600 -0.084 0.000 0.993 224 K CA 1.379 57.596 56.287 -0.116 0.000 1.030 224 K CB -1.007 31.427 32.500 -0.109 0.000 0.891 224 K HN 0.891 nan 8.250 nan 0.000 0.488 225 G N 1.335 110.095 108.800 -0.065 0.000 2.179 225 G HA2 -0.303 3.653 3.960 -0.008 0.000 0.260 225 G HA3 -0.303 3.653 3.960 -0.008 0.000 0.260 225 G C 0.310 175.183 174.900 -0.045 0.000 0.977 225 G CA 0.610 45.682 45.100 -0.048 0.000 0.641 225 G HN 0.675 nan 8.290 nan 0.000 0.533 226 S N 0.419 116.086 115.700 -0.055 0.000 2.549 226 S HA 0.465 4.931 4.470 -0.008 0.000 0.283 226 S C 1.886 176.464 174.600 -0.036 0.000 1.320 226 S CA 0.894 59.065 58.200 -0.048 0.000 1.058 226 S CB 0.871 64.034 63.200 -0.062 0.000 0.882 226 S HN 1.458 nan 8.310 nan 0.000 0.498 227 S N 4.733 120.417 115.700 -0.027 0.000 2.555 227 S HA 0.045 4.511 4.470 -0.008 0.000 0.230 227 S C 1.392 175.980 174.600 -0.019 0.000 0.978 227 S CA 0.306 58.494 58.200 -0.020 0.000 0.934 227 S CB -0.472 62.719 63.200 -0.014 0.000 0.766 227 S HN 0.744 nan 8.310 nan 0.000 0.533 228 L N 0.547 121.755 121.223 -0.026 0.000 2.558 228 L HA 0.238 4.574 4.340 -0.008 0.000 0.225 228 L C 2.789 179.643 176.870 -0.027 0.000 1.128 228 L CA 0.139 54.964 54.840 -0.025 0.000 0.868 228 L CB -0.402 41.638 42.059 -0.032 0.000 1.006 228 L HN 0.302 nan 8.230 nan 0.000 0.454 229 R N 0.440 120.921 120.500 -0.031 0.000 2.082 229 R HA -0.178 4.158 4.340 -0.008 0.000 0.234 229 R C 2.082 178.373 176.300 -0.015 0.000 1.136 229 R CA 2.329 58.411 56.100 -0.029 0.000 0.935 229 R CB -0.292 29.987 30.300 -0.034 0.000 0.842 229 R HN 0.202 nan 8.270 nan 0.000 0.430 230 T N 0.875 115.423 114.554 -0.011 0.000 2.770 230 T HA -0.012 4.334 4.350 -0.008 0.000 0.263 230 T C -1.226 173.472 174.700 -0.003 0.000 1.039 230 T CA 1.217 63.314 62.100 -0.005 0.000 1.142 230 T CB -0.779 68.086 68.868 -0.004 0.000 0.868 230 T HN 0.319 nan 8.240 nan 0.000 0.435 231 P HA -0.018 nan 4.420 nan 0.000 0.216 231 P C 1.645 178.943 177.300 -0.003 0.000 1.150 231 P CA 0.562 63.663 63.100 0.000 0.000 0.837 231 P CB -0.197 31.504 31.700 0.002 0.000 0.786 232 V N 0.052 119.961 119.914 -0.009 0.000 2.295 232 V HA -0.264 3.851 4.120 -0.008 0.000 0.246 232 V C 2.380 178.476 176.094 0.003 0.000 1.049 232 V CA 2.298 64.591 62.300 -0.011 0.000 1.024 232 V CB -1.385 30.428 31.823 -0.017 0.000 0.648 232 V HN 0.154 nan 8.190 nan 0.000 0.447 233 N N 0.200 118.907 118.700 0.011 0.000 2.069 233 N HA -0.149 4.586 4.740 -0.008 0.000 0.191 233 N C 1.657 177.172 175.510 0.010 0.000 1.031 233 N CA 1.684 54.748 53.050 0.023 0.000 0.852 233 N CB -0.281 38.219 38.487 0.022 0.000 1.018 233 N HN 0.446 nan 8.380 nan 0.000 0.423 234 L N -0.470 120.751 121.223 -0.002 0.000 2.093 234 L HA -0.027 4.309 4.340 -0.008 0.000 0.208 234 L C 2.416 179.261 176.870 -0.042 0.000 1.085 234 L CA 1.038 55.869 54.840 -0.015 0.000 0.755 234 L CB -0.661 41.391 42.059 -0.010 0.000 0.904 234 L HN 0.222 nan 8.230 nan 0.000 0.435 235 A N -0.030 122.763 122.820 -0.045 0.000 1.902 235 A HA -0.135 4.181 4.320 -0.008 0.000 0.217 235 A C 2.356 179.879 177.584 -0.102 0.000 1.181 235 A CA 1.679 53.657 52.037 -0.099 0.000 0.623 235 A CB -0.757 18.213 19.000 -0.050 0.000 0.818 235 A HN 0.180 nan 8.150 nan 0.000 0.443 236 V N 0.064 119.958 119.914 -0.032 0.000 2.295 236 V HA -0.253 3.863 4.120 -0.008 0.000 0.246 236 V C 2.571 178.672 176.094 0.012 0.000 1.049 236 V CA 1.950 64.258 62.300 0.013 0.000 1.024 236 V CB -0.763 31.112 31.823 0.088 0.000 0.648 236 V HN 0.564 nan 8.190 nan 0.000 0.447 237 L N -0.250 120.974 121.223 0.001 0.000 2.046 237 L HA -0.215 4.120 4.340 -0.008 0.000 0.208 237 L C 2.602 179.454 176.870 -0.031 0.000 1.077 237 L CA 1.938 56.776 54.840 -0.003 0.000 0.747 237 L CB -0.598 41.458 42.059 -0.004 0.000 0.896 237 L HN 0.308 nan 8.230 nan 0.000 0.432 238 K N 0.596 120.952 120.400 -0.073 0.000 2.026 238 K HA -0.192 4.124 4.320 -0.008 0.000 0.208 238 K C 2.154 178.682 176.600 -0.119 0.000 1.048 238 K CA 1.403 57.622 56.287 -0.113 0.000 0.929 238 K CB -0.109 32.271 32.500 -0.201 0.000 0.713 238 K HN 0.211 nan 8.250 nan 0.000 0.439 239 L N 0.412 121.551 121.223 -0.139 0.000 2.083 239 L HA -0.173 4.162 4.340 -0.008 0.000 0.209 239 L C 2.693 179.556 176.870 -0.012 0.000 1.083 239 L CA 1.233 56.022 54.840 -0.086 0.000 0.752 239 L CB -0.485 41.528 42.059 -0.077 0.000 0.899 239 L HN 0.287 nan 8.230 nan 0.000 0.433 240 S N -0.028 115.678 115.700 0.010 0.000 2.356 240 S HA -0.211 4.254 4.470 -0.008 0.000 0.223 240 S C 1.815 176.426 174.600 0.018 0.000 1.032 240 S CA 1.540 59.761 58.200 0.036 0.000 1.005 240 S CB -0.106 63.121 63.200 0.045 0.000 0.867 240 S HN 0.462 nan 8.310 nan 0.000 0.449 241 E N 0.326 120.527 120.200 0.002 0.000 2.347 241 E HA 0.089 4.435 4.350 -0.008 0.000 0.196 241 E C 1.841 178.442 176.600 0.002 0.000 1.008 241 E CA 0.659 57.059 56.400 0.000 0.000 0.852 241 E CB -0.116 29.580 29.700 -0.006 0.000 0.783 241 E HN 0.607 nan 8.360 nan 0.000 0.505 242 A N 0.181 123.000 122.820 -0.002 0.000 2.251 242 A HA 0.289 4.604 4.320 -0.008 0.000 0.209 242 A C 1.738 179.333 177.584 0.018 0.000 1.187 242 A CA 0.704 52.746 52.037 0.007 0.000 0.823 242 A CB -0.119 18.883 19.000 0.003 0.000 0.846 242 A HN 0.301 nan 8.150 nan 0.000 0.486 243 G N -1.622 107.192 108.800 0.022 0.000 2.159 243 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.256 243 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.256 243 G C 0.948 175.874 174.900 0.043 0.000 0.977 243 G CA 0.556 45.675 45.100 0.033 0.000 0.652 243 G HN 0.639 nan 8.290 nan 0.000 0.531 244 V N 0.808 120.745 119.914 0.039 0.000 2.427 244 V HA -0.065 4.051 4.120 -0.008 0.000 0.248 244 V C 2.885 179.015 176.094 0.060 0.000 1.051 244 V CA 2.131 64.456 62.300 0.042 0.000 1.048 244 V CB -0.436 31.406 31.823 0.031 0.000 0.666 244 V HN 0.493 nan 8.190 nan 0.000 0.456 245 L N -0.240 121.031 121.223 0.081 0.000 2.093 245 L HA -0.156 4.180 4.340 -0.008 0.000 0.208 245 L C 2.368 179.358 176.870 0.200 0.000 1.085 245 L CA 1.412 56.347 54.840 0.158 0.000 0.755 245 L CB -0.796 41.385 42.059 0.203 0.000 0.904 245 L HN 0.320 nan 8.230 nan 0.000 0.435 246 D N 0.468 120.946 120.400 0.130 0.000 2.117 246 D HA -0.167 4.468 4.640 -0.008 0.000 0.197 246 D C 2.201 178.579 176.300 0.130 0.000 0.987 246 D CA 1.194 55.262 54.000 0.113 0.000 0.829 246 D CB -0.059 40.782 40.800 0.069 0.000 0.961 246 D HN 0.240 nan 8.370 nan 0.000 0.460 247 K N 0.137 120.601 120.400 0.107 0.000 2.057 247 K HA -0.051 4.264 4.320 -0.008 0.000 0.207 247 K C 2.301 178.985 176.600 0.140 0.000 1.049 247 K CA 0.595 56.937 56.287 0.093 0.000 0.931 247 K CB -0.134 32.398 32.500 0.055 0.000 0.714 247 K HN 0.168 nan 8.250 nan 0.000 0.440 248 L N 0.711 122.046 121.223 0.186 0.000 2.093 248 L HA -0.170 4.165 4.340 -0.008 0.000 0.208 248 L C 2.482 179.724 176.870 0.619 0.000 1.085 248 L CA 0.956 55.976 54.840 0.301 0.000 0.755 248 L CB -0.347 41.739 42.059 0.045 0.000 0.904 248 L HN 0.082 nan 8.230 nan 0.000 0.435 249 K N 0.779 121.524 120.400 0.576 0.000 2.026 249 K HA -0.158 4.157 4.320 -0.008 0.000 0.208 249 K C 1.860 178.726 176.600 0.443 0.000 1.048 249 K CA 1.561 58.126 56.287 0.464 0.000 0.929 249 K CB -0.157 32.415 32.500 0.120 0.000 0.713 249 K HN 0.154 nan 8.250 nan 0.000 0.439 250 N N 0.881 119.755 118.700 0.290 0.000 2.120 250 N HA -0.175 4.560 4.740 -0.008 0.000 0.188 250 N C 1.514 177.189 175.510 0.275 0.000 1.024 250 N CA 1.299 54.505 53.050 0.260 0.000 0.852 250 N CB -0.261 38.325 38.487 0.164 0.000 1.003 250 N HN 0.350 nan 8.380 nan 0.000 0.424 251 K N -0.182 120.319 120.400 0.168 0.000 2.032 251 K HA -0.146 4.170 4.320 -0.008 0.000 0.209 251 K C 1.462 178.026 176.600 -0.059 0.000 1.048 251 K CA 1.400 57.646 56.287 -0.069 0.000 0.927 251 K CB -0.190 32.140 32.500 -0.284 0.000 0.712 251 K HN 0.215 nan 8.250 nan 0.000 0.441 252 W N -1.166 120.354 121.300 0.366 0.000 3.077 252 W HA 0.093 4.749 4.660 -0.007 0.000 0.266 252 W C 1.353 177.995 176.519 0.205 0.000 1.300 252 W CA -0.639 56.854 57.345 0.247 0.000 1.586 252 W CB 0.243 29.807 29.460 0.172 0.000 1.103 252 W HN 0.175 nan 8.180 nan 0.000 0.652 253 W N -1.059 120.462 121.300 0.369 0.000 3.127 253 W HA 0.151 4.806 4.660 -0.008 0.000 0.344 253 W C 0.072 176.731 176.519 0.234 0.000 1.151 253 W CA -0.634 56.912 57.345 0.334 0.000 1.765 253 W CB -0.534 29.069 29.460 0.239 0.000 1.085 253 W HN -0.314 nan 8.180 nan 0.000 0.596 254 Y N 3.036 123.502 120.300 0.277 0.000 2.810 254 Y HA -0.108 4.437 4.550 -0.008 0.000 0.332 254 Y C 0.324 176.280 175.900 0.095 0.000 1.243 254 Y CA 0.823 59.011 58.100 0.148 0.000 1.537 254 Y CB 0.312 38.813 38.460 0.069 0.000 1.265 254 Y HN -0.212 nan 8.280 nan 0.000 0.572 255 D N 5.776 125.759 120.400 -0.695 0.000 2.365 255 D HA 0.114 4.749 4.640 -0.008 0.000 0.237 255 D C 0.021 175.942 176.300 -0.630 0.000 1.190 255 D CA -0.094 53.609 54.000 -0.495 0.000 0.867 255 D CB 0.728 41.329 40.800 -0.332 0.000 1.050 255 D HN 0.675 nan 8.370 nan 0.000 0.491 256 K N 1.961 122.222 120.400 -0.232 0.000 2.487 256 K HA 0.191 4.506 4.320 -0.008 0.000 0.192 256 K C 1.079 177.654 176.600 -0.042 0.000 1.027 256 K CA 0.373 56.643 56.287 -0.028 0.000 1.054 256 K CB 0.382 32.937 32.500 0.091 0.000 0.824 256 K HN 0.636 nan 8.250 nan 0.000 0.510 257 G N 1.768 110.513 108.800 -0.092 0.000 2.130 257 G HA2 -0.255 3.701 3.960 -0.008 0.000 0.216 257 G HA3 -0.255 3.701 3.960 -0.008 0.000 0.216 257 G C 0.376 175.252 174.900 -0.040 0.000 0.999 257 G CA 0.150 45.214 45.100 -0.060 0.000 0.686 257 G HN 0.395 nan 8.290 nan 0.000 0.515 258 E N -1.026 119.146 120.200 -0.047 0.000 2.160 258 E HA -0.111 4.234 4.350 -0.008 0.000 0.195 258 E C 1.685 178.265 176.600 -0.032 0.000 0.991 258 E CA 1.472 57.850 56.400 -0.036 0.000 0.810 258 E CB -0.073 29.598 29.700 -0.049 0.000 0.742 258 E HN 0.604 nan 8.360 nan 0.000 0.466 259 c N 0.426 119.002 118.600 -0.040 0.000 2.881 259 c HA 0.486 5.051 4.570 -0.008 0.000 0.290 259 c C 0.823 174.899 174.090 -0.024 0.000 1.362 259 c CA -0.082 56.230 56.329 -0.029 0.000 1.757 259 c CB -0.640 41.850 42.510 -0.032 0.000 2.265 259 c HN 0.566 nan 8.230 nan 0.000 0.600 260 G N 0.000 108.785 108.800 -0.026 0.000 5.446 260 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 260 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 260 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 260 G HN 0.000 nan 8.290 nan 0.000 0.925