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 1gx1_1_A DATA FIRST_RESID 0 DATA SEQUENCE EXRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKXLPHI PQXRVFIAED LGCHXDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.656 176.600 0.094 0.000 1.382 0 E CA 0.000 56.441 56.400 0.068 0.000 0.976 0 E CB 0.000 29.750 29.700 0.083 0.000 0.812 3 I N 0.675 121.247 120.570 0.003 0.000 2.648 3 I HA 0.825 4.995 4.170 0.000 0.000 0.304 3 I C -0.358 175.766 176.117 0.012 0.000 1.009 3 I CA -0.334 60.973 61.300 0.012 0.000 1.114 3 I CB 2.042 40.056 38.000 0.024 0.000 1.293 3 I HN 0.765 nan 8.210 nan 0.000 0.449 4 G N 4.152 112.971 108.800 0.031 0.000 2.690 4 G HA2 0.420 4.380 3.960 0.000 0.000 0.293 4 G HA3 0.420 4.380 3.960 0.000 0.000 0.293 4 G C -2.135 172.829 174.900 0.106 0.000 1.399 4 G CA -0.309 44.822 45.100 0.051 0.000 0.890 4 G HN 0.744 nan 8.290 nan 0.000 0.485 5 H N -0.632 118.448 119.070 0.017 0.000 2.930 5 H HA 0.745 5.301 4.556 0.000 0.000 0.371 5 H C -0.893 174.468 175.328 0.055 0.000 1.169 5 H CA -0.150 55.919 56.048 0.035 0.000 1.157 5 H CB 2.153 31.933 29.762 0.029 0.000 1.789 5 H HN 1.012 nan 8.280 nan 0.000 0.547 6 G N 2.069 110.465 108.800 -0.674 0.000 2.659 6 G HA2 0.493 4.453 3.960 0.000 0.000 0.296 6 G HA3 0.493 4.453 3.960 0.000 0.000 0.296 6 G C -2.365 172.336 174.900 -0.332 0.000 1.369 6 G CA -0.618 44.283 45.100 -0.332 0.000 0.937 6 G HN 0.384 nan 8.290 nan 0.000 0.485 7 F N 0.894 120.737 119.950 -0.179 0.000 2.596 7 F HA 0.694 5.221 4.527 0.000 0.000 0.311 7 F C -1.737 174.058 175.800 -0.009 0.000 1.116 7 F CA -0.855 57.107 58.000 -0.063 0.000 0.957 7 F CB 2.697 41.739 39.000 0.069 0.000 1.250 7 F HN 0.536 nan 8.300 nan 0.000 0.444 8 D N 2.923 122.838 120.400 -0.808 0.000 2.602 8 D HA 0.745 5.386 4.640 0.000 0.000 0.236 8 D C -1.857 174.000 176.300 -0.739 0.000 1.209 8 D CA -0.185 53.469 54.000 -0.576 0.000 0.831 8 D CB 2.860 43.545 40.800 -0.192 0.000 1.478 8 D HN 0.383 nan 8.370 nan 0.000 0.438 9 V N 2.351 121.939 119.914 -0.544 0.000 2.808 9 V HA 0.496 4.616 4.120 0.000 0.000 0.308 9 V C -1.017 174.699 176.094 -0.630 0.000 1.099 9 V CA -0.698 61.352 62.300 -0.416 0.000 0.920 9 V CB 2.281 33.946 31.823 -0.263 0.000 1.014 9 V HN 0.606 nan 8.190 nan 0.000 0.425 10 H N 1.586 120.552 119.070 -0.173 0.000 2.851 10 H HA 0.751 5.307 4.556 0.000 0.000 0.372 10 H C -0.131 175.053 175.328 -0.239 0.000 1.158 10 H CA -0.256 55.686 56.048 -0.177 0.000 1.159 10 H CB 2.401 32.066 29.762 -0.163 0.000 1.757 10 H HN 0.835 nan 8.280 nan 0.000 0.546 11 A N 2.329 125.105 122.820 -0.074 0.000 2.304 11 A HA 0.482 4.802 4.320 0.000 0.000 0.301 11 A C -0.623 176.918 177.584 -0.071 0.000 1.132 11 A CA -0.401 51.571 52.037 -0.109 0.000 0.819 11 A CB 0.087 19.059 19.000 -0.047 0.000 1.094 11 A HN 0.395 nan 8.150 nan 0.000 0.492 12 F N 0.806 120.808 119.950 0.087 0.000 2.459 12 F HA 0.520 5.047 4.527 0.000 0.000 0.346 12 F C 1.212 177.045 175.800 0.055 0.000 1.128 12 F CA 1.043 59.098 58.000 0.092 0.000 1.268 12 F CB 1.148 40.229 39.000 0.135 0.000 1.161 12 F HN 0.825 nan 8.300 nan 0.000 0.583 13 G N 0.031 108.987 108.800 0.259 0.000 2.377 13 G HA2 0.553 4.513 3.960 0.000 0.000 0.297 13 G HA3 0.553 4.513 3.960 0.000 0.000 0.297 13 G C -0.607 174.349 174.900 0.093 0.000 1.547 13 G CA 0.141 45.320 45.100 0.131 0.000 0.833 13 G HN 1.234 nan 8.290 nan 0.000 0.583 14 G N -0.175 108.655 108.800 0.050 0.000 2.645 14 G HA2 0.261 4.221 3.960 0.000 0.000 0.239 14 G HA3 0.261 4.221 3.960 0.000 0.000 0.239 14 G C 0.185 175.099 174.900 0.024 0.000 1.331 14 G CA 0.778 45.896 45.100 0.031 0.000 0.890 14 G HN 1.887 nan 8.290 nan 0.000 0.572 15 E N 0.106 120.316 120.200 0.016 0.000 2.248 15 E HA 0.614 4.964 4.350 0.000 0.000 0.272 15 E C 0.889 177.504 176.600 0.025 0.000 1.008 15 E CA -0.474 55.929 56.400 0.004 0.000 0.856 15 E CB 1.157 30.855 29.700 -0.003 0.000 1.120 15 E HN 1.152 nan 8.360 nan 0.000 0.397 16 G N 1.513 110.326 108.800 0.020 0.000 2.653 16 G HA2 0.288 4.248 3.960 0.000 0.000 0.265 16 G HA3 0.288 4.248 3.960 0.000 0.000 0.265 16 G C -1.936 172.983 174.900 0.033 0.000 1.237 16 G CA -0.953 44.179 45.100 0.055 0.000 0.946 16 G HN 0.609 nan 8.290 nan 0.000 0.522 17 P HA 0.318 nan 4.420 nan 0.000 0.277 17 P C -0.046 177.292 177.300 0.065 0.000 1.271 17 P CA -0.339 62.793 63.100 0.054 0.000 0.795 17 P CB 1.067 32.778 31.700 0.018 0.000 1.101 18 I N -2.597 118.017 120.570 0.074 0.000 2.664 18 I HA 0.549 4.719 4.170 0.000 0.000 0.308 18 I C -0.249 175.860 176.117 -0.014 0.000 0.984 18 I CA -1.240 60.094 61.300 0.056 0.000 1.213 18 I CB 1.017 39.078 38.000 0.101 0.000 1.379 18 I HN 0.090 nan 8.210 nan 0.000 0.501 19 I N 5.169 125.716 120.570 -0.039 0.000 2.382 19 I HA 0.433 4.603 4.170 0.000 0.000 0.286 19 I C -0.758 175.312 176.117 -0.078 0.000 1.002 19 I CA -0.447 60.818 61.300 -0.059 0.000 1.135 19 I CB 1.611 39.570 38.000 -0.067 0.000 1.288 19 I HN 0.394 nan 8.210 nan 0.000 0.448 20 I N 4.996 125.532 120.570 -0.058 0.000 2.512 20 I HA 0.317 4.487 4.170 0.000 0.000 0.287 20 I C 0.882 176.992 176.117 -0.011 0.000 1.069 20 I CA -0.411 60.855 61.300 -0.057 0.000 1.056 20 I CB 1.388 39.355 38.000 -0.056 0.000 1.229 20 I HN 0.863 nan 8.210 nan 0.000 0.429 21 G N 4.453 113.244 108.800 -0.014 0.000 2.225 21 G HA2 -0.133 3.827 3.960 0.000 0.000 0.267 21 G HA3 -0.133 3.827 3.960 0.000 0.000 0.267 21 G C 1.046 176.019 174.900 0.122 0.000 1.024 21 G CA 0.740 45.862 45.100 0.037 0.000 0.784 21 G HN 1.722 nan 8.290 nan 0.000 0.507 22 G N -3.189 105.646 108.800 0.059 0.000 2.184 22 G HA2 -0.046 3.914 3.960 0.000 0.000 0.264 22 G HA3 -0.046 3.914 3.960 0.000 0.000 0.264 22 G C 0.401 175.394 174.900 0.155 0.000 0.975 22 G CA 0.673 45.802 45.100 0.047 0.000 0.642 22 G HN 1.677 nan 8.290 nan 0.000 0.536 23 V N 1.401 121.425 119.914 0.183 0.000 2.435 23 V HA 0.481 4.601 4.120 0.000 0.000 0.290 23 V C 0.897 177.009 176.094 0.031 0.000 1.030 23 V CA -0.908 61.504 62.300 0.186 0.000 0.881 23 V CB 1.544 33.453 31.823 0.143 0.000 0.983 23 V HN 0.353 nan 8.190 nan 0.000 0.445 24 R N 4.935 125.449 120.500 0.024 0.000 2.316 24 R HA 0.485 4.825 4.340 0.000 0.000 0.314 24 R C -0.813 175.413 176.300 -0.124 0.000 1.069 24 R CA 0.007 56.087 56.100 -0.033 0.000 0.959 24 R CB 0.454 30.752 30.300 -0.004 0.000 0.987 24 R HN 0.579 nan 8.270 nan 0.000 0.446 25 I N 5.503 125.973 120.570 -0.167 0.000 2.389 25 I HA 0.277 4.447 4.170 0.000 0.000 0.288 25 I C -2.159 173.910 176.117 -0.079 0.000 0.999 25 I CA -2.823 58.307 61.300 -0.283 0.000 1.129 25 I CB 2.091 39.857 38.000 -0.390 0.000 1.288 25 I HN 0.249 nan 8.210 nan 0.000 0.444 26 P HA 0.074 nan 4.420 nan 0.000 0.265 26 P C -1.361 176.043 177.300 0.173 0.000 1.193 26 P CA 0.420 63.559 63.100 0.064 0.000 0.765 26 P CB 0.264 32.002 31.700 0.063 0.000 0.823 27 Y N 0.907 121.186 120.300 -0.034 0.000 2.620 27 Y HA 0.065 4.615 4.550 0.000 0.000 0.331 27 Y C 1.161 177.021 175.900 -0.066 0.000 1.173 27 Y CA -0.972 57.095 58.100 -0.055 0.000 1.076 27 Y CB 1.278 39.704 38.460 -0.056 0.000 1.336 27 Y HN 0.463 nan 8.280 nan 0.000 0.459 28 E N 2.279 122.064 120.200 -0.692 0.000 2.338 28 E HA -0.037 4.313 4.350 0.000 0.000 0.197 28 E C -0.803 175.572 176.600 -0.375 0.000 1.007 28 E CA 1.155 57.261 56.400 -0.489 0.000 0.849 28 E CB 0.284 29.675 29.700 -0.514 0.000 0.774 28 E HN 0.574 nan 8.360 nan 0.000 0.506 29 K N -0.293 119.869 120.400 -0.396 0.000 2.443 29 K HA 0.577 4.897 4.320 0.000 0.000 0.251 29 K C -0.065 176.631 176.600 0.159 0.000 0.972 29 K CA -0.542 55.689 56.287 -0.093 0.000 0.833 29 K CB 2.084 34.510 32.500 -0.123 0.000 1.317 29 K HN 0.051 nan 8.250 nan 0.000 0.441 30 G N 0.585 109.492 108.800 0.179 0.000 2.568 30 G HA2 0.580 4.540 3.960 0.000 0.000 0.293 30 G HA3 0.580 4.540 3.960 0.000 0.000 0.293 30 G C -0.933 174.141 174.900 0.290 0.000 1.347 30 G CA -0.845 44.377 45.100 0.202 0.000 1.039 30 G HN 0.323 nan 8.290 nan 0.000 0.523 31 L N 0.312 121.626 121.223 0.151 0.000 2.313 31 L HA 0.385 4.725 4.340 0.000 0.000 0.283 31 L C -0.256 176.614 176.870 -0.000 0.000 1.013 31 L CA -0.544 54.334 54.840 0.062 0.000 0.816 31 L CB 1.697 43.733 42.059 -0.038 0.000 1.236 31 L HN 0.237 nan 8.230 nan 0.000 0.419 32 L N 3.956 125.186 121.223 0.012 0.000 2.416 32 L HA 0.637 4.977 4.340 0.000 0.000 0.272 32 L C 0.283 177.117 176.870 -0.059 0.000 1.161 32 L CA 0.152 54.983 54.840 -0.015 0.000 0.845 32 L CB 0.878 42.937 42.059 -0.001 0.000 1.119 32 L HN 0.791 nan 8.230 nan 0.000 0.464 33 A N 1.172 123.934 122.820 -0.097 0.000 2.569 33 A HA 0.331 4.651 4.320 0.000 0.000 0.292 33 A C -0.034 177.490 177.584 -0.099 0.000 1.032 33 A CA -0.681 51.279 52.037 -0.128 0.000 0.669 33 A CB 0.571 19.420 19.000 -0.252 0.000 1.290 33 A HN 0.698 nan 8.150 nan 0.000 0.422 34 H N 0.481 119.560 119.070 0.014 0.000 2.491 34 H HA 0.005 4.561 4.556 0.000 0.000 0.290 34 H C 1.622 176.954 175.328 0.006 0.000 1.050 34 H CA 1.745 57.804 56.048 0.019 0.000 1.309 34 H CB 0.128 29.912 29.762 0.037 0.000 1.392 34 H HN 0.779 nan 8.280 nan 0.000 0.554 35 S N 0.521 116.276 115.700 0.092 0.000 2.667 35 S HA 0.080 4.550 4.470 0.000 0.000 0.292 35 S C 1.016 175.594 174.600 -0.036 0.000 1.108 35 S CA -0.204 58.023 58.200 0.045 0.000 0.992 35 S CB 1.217 64.478 63.200 0.102 0.000 1.269 35 S HN 0.176 nan 8.310 nan 0.000 0.528 36 D N -0.988 119.380 120.400 -0.054 0.000 2.363 36 D HA 0.200 4.840 4.640 0.000 0.000 0.220 36 D C 1.329 177.512 176.300 -0.195 0.000 0.994 36 D CA 0.676 54.617 54.000 -0.098 0.000 0.890 36 D CB -1.040 39.709 40.800 -0.084 0.000 0.906 36 D HN 1.240 nan 8.370 nan 0.000 0.530 37 G N 0.671 109.281 108.800 -0.317 0.000 2.198 37 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 37 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 37 G C -0.266 174.281 174.900 -0.588 0.000 1.025 37 G CA 0.117 44.824 45.100 -0.655 0.000 0.769 37 G HN 0.513 nan 8.290 nan 0.000 0.507 38 D N 0.739 120.782 120.400 -0.595 0.000 2.416 38 D HA 0.325 4.965 4.640 0.000 0.000 0.240 38 D C 1.958 177.932 176.300 -0.543 0.000 1.250 38 D CA 0.308 54.041 54.000 -0.445 0.000 0.967 38 D CB 0.624 41.239 40.800 -0.307 0.000 1.059 38 D HN 0.332 nan 8.370 nan 0.000 0.512 39 V N 3.071 122.824 119.914 -0.269 0.000 2.490 39 V HA -0.172 3.949 4.120 0.000 0.000 0.250 39 V C 2.422 178.442 176.094 -0.122 0.000 1.061 39 V CA 1.494 63.717 62.300 -0.128 0.000 1.064 39 V CB -1.163 30.610 31.823 -0.083 0.000 0.670 39 V HN 0.478 nan 8.190 nan 0.000 0.461 40 A N 0.958 123.708 122.820 -0.117 0.000 1.877 40 A HA -0.040 4.280 4.320 0.000 0.000 0.216 40 A C 2.262 179.819 177.584 -0.045 0.000 1.186 40 A CA 2.004 53.998 52.037 -0.072 0.000 0.620 40 A CB -0.625 18.343 19.000 -0.053 0.000 0.822 40 A HN 0.525 nan 8.150 nan 0.000 0.443 41 L N -1.391 119.798 121.223 -0.056 0.000 2.093 41 L HA -0.193 4.147 4.340 0.000 0.000 0.208 41 L C 2.532 179.471 176.870 0.116 0.000 1.085 41 L CA 1.476 56.321 54.840 0.007 0.000 0.755 41 L CB -0.946 41.113 42.059 0.001 0.000 0.904 41 L HN 0.554 nan 8.230 nan 0.000 0.435 42 H N -0.280 118.784 119.070 -0.010 0.000 2.319 42 H HA -0.162 4.394 4.556 0.000 0.000 0.299 42 H C 2.378 177.697 175.328 -0.015 0.000 1.092 42 H CA 0.844 56.897 56.048 0.008 0.000 1.302 42 H CB 0.099 29.890 29.762 0.047 0.000 1.373 42 H HN 0.404 nan 8.280 nan 0.000 0.497 43 A N 1.149 124.018 122.820 0.080 0.000 1.902 43 A HA -0.157 4.163 4.320 0.000 0.000 0.217 43 A C 2.325 179.898 177.584 -0.018 0.000 1.181 43 A CA 1.325 53.354 52.037 -0.012 0.000 0.623 43 A CB -0.643 18.311 19.000 -0.076 0.000 0.818 43 A HN 0.301 nan 8.150 nan 0.000 0.443 44 L N -0.141 121.078 121.223 -0.007 0.000 2.046 44 L HA -0.111 4.229 4.340 0.000 0.000 0.208 44 L C 2.428 179.301 176.870 0.005 0.000 1.077 44 L CA 2.812 57.642 54.840 -0.017 0.000 0.747 44 L CB -1.099 40.946 42.059 -0.025 0.000 0.896 44 L HN 0.373 nan 8.230 nan 0.000 0.432 45 T N -0.602 113.977 114.554 0.042 0.000 2.746 45 T HA -0.169 4.181 4.350 0.000 0.000 0.267 45 T C 1.522 176.255 174.700 0.054 0.000 1.039 45 T CA 1.549 63.692 62.100 0.070 0.000 1.142 45 T CB -0.359 68.575 68.868 0.109 0.000 0.866 45 T HN 0.368 nan 8.240 nan 0.000 0.444 46 D N 1.067 121.489 120.400 0.036 0.000 2.144 46 D HA 0.019 4.659 4.640 0.000 0.000 0.199 46 D C 2.322 178.627 176.300 0.008 0.000 0.984 46 D CA 1.114 55.125 54.000 0.019 0.000 0.834 46 D CB -0.406 40.404 40.800 0.017 0.000 0.955 46 D HN 0.392 nan 8.370 nan 0.000 0.465 47 A N 0.317 123.129 122.820 -0.013 0.000 1.902 47 A HA -0.112 4.208 4.320 0.000 0.000 0.217 47 A C 2.369 179.956 177.584 0.005 0.000 1.181 47 A CA 0.901 52.930 52.037 -0.013 0.000 0.623 47 A CB -0.655 18.321 19.000 -0.039 0.000 0.818 47 A HN 0.215 nan 8.150 nan 0.000 0.443 48 L N -0.792 120.442 121.223 0.018 0.000 2.044 48 L HA -0.119 4.221 4.340 0.000 0.000 0.205 48 L C 2.527 179.419 176.870 0.037 0.000 1.075 48 L CA 0.935 55.804 54.840 0.049 0.000 0.747 48 L CB -0.529 41.593 42.059 0.105 0.000 0.903 48 L HN 0.340 nan 8.230 nan 0.000 0.435 49 L N -0.402 120.844 121.223 0.038 0.000 2.083 49 L HA -0.150 4.190 4.340 0.000 0.000 0.209 49 L C 2.650 179.510 176.870 -0.017 0.000 1.083 49 L CA 1.340 56.185 54.840 0.008 0.000 0.752 49 L CB -1.139 40.917 42.059 -0.004 0.000 0.899 49 L HN 0.342 nan 8.230 nan 0.000 0.433 50 G N -0.432 108.365 108.800 -0.005 0.000 2.418 50 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 50 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 50 G C 1.767 176.650 174.900 -0.029 0.000 1.158 50 G CA 0.747 45.846 45.100 -0.002 0.000 0.771 50 G HN 0.464 nan 8.290 nan 0.000 0.545 51 A N 0.812 123.602 122.820 -0.051 0.000 1.972 51 A HA 0.348 4.668 4.320 0.000 0.000 0.219 51 A C 2.510 179.958 177.584 -0.227 0.000 1.169 51 A CA 2.018 53.990 52.037 -0.107 0.000 0.635 51 A CB -0.395 18.541 19.000 -0.107 0.000 0.810 51 A HN 0.823 nan 8.150 nan 0.000 0.446 52 A N -1.786 120.890 122.820 -0.239 0.000 2.307 52 A HA 0.535 4.855 4.320 0.000 0.000 0.218 52 A C 1.339 178.881 177.584 -0.071 0.000 1.228 52 A CA 1.001 52.847 52.037 -0.318 0.000 0.857 52 A CB -0.896 17.954 19.000 -0.251 0.000 0.897 52 A HN 1.957 nan 8.150 nan 0.000 0.495 53 A N -1.112 121.679 122.820 -0.048 0.000 2.745 53 A HA -0.170 4.150 4.320 0.000 0.000 0.296 53 A C 0.754 178.336 177.584 -0.004 0.000 1.500 53 A CA 1.271 53.303 52.037 -0.008 0.000 0.766 53 A CB -2.285 16.724 19.000 0.015 0.000 1.030 53 A HN 0.653 nan 8.150 nan 0.000 0.489 54 L N -1.602 119.611 121.223 -0.018 0.000 2.667 54 L HA 0.463 4.803 4.340 0.000 0.000 0.232 54 L C 1.740 178.578 176.870 -0.053 0.000 1.138 54 L CA 0.580 55.402 54.840 -0.030 0.000 0.921 54 L CB -0.133 41.907 42.059 -0.032 0.000 1.180 54 L HN 1.374 nan 8.230 nan 0.000 0.487 55 G N 1.435 110.211 108.800 -0.039 0.000 2.936 55 G HA2 -0.247 3.713 3.960 0.000 0.000 0.237 55 G HA3 -0.247 3.713 3.960 0.000 0.000 0.237 55 G C -0.915 173.959 174.900 -0.044 0.000 1.403 55 G CA 0.047 45.121 45.100 -0.044 0.000 1.011 55 G HN 0.441 nan 8.290 nan 0.000 0.568 56 D N -0.954 119.402 120.400 -0.072 0.000 2.615 56 D HA 0.533 5.173 4.640 0.000 0.000 0.267 56 D C 1.594 177.825 176.300 -0.114 0.000 1.236 56 D CA -0.029 53.934 54.000 -0.060 0.000 0.839 56 D CB 0.036 40.821 40.800 -0.025 0.000 1.380 56 D HN 1.350 nan 8.370 nan 0.000 0.433 57 I N -2.234 118.292 120.570 -0.074 0.000 2.335 57 I HA 0.020 4.190 4.170 0.000 0.000 0.251 57 I C 1.665 177.714 176.117 -0.113 0.000 1.129 57 I CA 1.706 62.968 61.300 -0.064 0.000 1.402 57 I CB -0.767 37.238 38.000 0.009 0.000 1.069 57 I HN 0.441 nan 8.210 nan 0.000 0.424 58 G N 1.317 110.065 108.800 -0.086 0.000 2.421 58 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 58 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 58 G C 1.765 176.601 174.900 -0.106 0.000 1.143 58 G CA 0.627 45.685 45.100 -0.069 0.000 0.784 58 G HN 0.443 nan 8.290 nan 0.000 0.541 59 K N -0.511 119.806 120.400 -0.138 0.000 2.062 59 K HA 0.068 4.388 4.320 0.000 0.000 0.205 59 K C 2.300 178.755 176.600 -0.242 0.000 1.051 59 K CA 0.610 56.811 56.287 -0.144 0.000 0.941 59 K CB -0.120 32.306 32.500 -0.123 0.000 0.719 59 K HN 0.220 nan 8.250 nan 0.000 0.440 60 L N -0.132 120.815 121.223 -0.460 0.000 2.095 60 L HA 0.002 4.342 4.340 0.000 0.000 0.204 60 L C 0.447 176.743 176.870 -0.956 0.000 1.080 60 L CA 1.260 55.604 54.840 -0.826 0.000 0.759 60 L CB 0.072 41.276 42.059 -1.425 0.000 0.914 60 L HN 0.045 nan 8.230 nan 0.000 0.439 61 F N -0.299 119.419 119.950 -0.387 0.000 2.542 61 F HA 0.397 4.924 4.527 0.000 0.000 0.323 61 F C -2.173 173.491 175.800 -0.226 0.000 1.411 61 F CA -3.403 54.217 58.000 -0.633 0.000 1.124 61 F CB -0.788 37.749 39.000 -0.772 0.000 1.331 61 F HN -0.152 nan 8.300 nan 0.000 0.560 62 P HA 0.031 nan 4.420 nan 0.000 0.264 62 P C 0.255 177.600 177.300 0.075 0.000 1.183 62 P CA 0.311 63.442 63.100 0.053 0.000 0.763 62 P CB 0.903 32.641 31.700 0.063 0.000 0.807 63 D N 0.482 120.881 120.400 -0.003 0.000 2.351 63 D HA -0.115 4.525 4.640 0.000 0.000 0.216 63 D C 1.466 177.705 176.300 -0.100 0.000 0.968 63 D CA 1.323 55.265 54.000 -0.097 0.000 0.899 63 D CB -0.350 40.365 40.800 -0.142 0.000 0.907 63 D HN 0.346 nan 8.370 nan 0.000 0.514 64 T N -0.180 114.358 114.554 -0.028 0.000 2.851 64 T HA -0.097 4.253 4.350 0.000 0.000 0.262 64 T C 0.595 175.310 174.700 0.024 0.000 1.043 64 T CA 0.525 62.618 62.100 -0.012 0.000 1.140 64 T CB -0.091 68.780 68.868 0.005 0.000 0.872 64 T HN 0.110 nan 8.240 nan 0.000 0.446 65 D N 1.342 121.795 120.400 0.089 0.000 2.343 65 D HA 0.109 4.749 4.640 0.000 0.000 0.255 65 D C -1.840 174.492 176.300 0.054 0.000 1.187 65 D CA -2.195 51.862 54.000 0.095 0.000 0.875 65 D CB 1.650 42.568 40.800 0.196 0.000 1.136 65 D HN 0.046 nan 8.370 nan 0.000 0.469 66 P HA -0.023 nan 4.420 nan 0.000 0.222 66 P C 0.934 178.159 177.300 -0.125 0.000 1.147 66 P CA 0.848 63.919 63.100 -0.047 0.000 0.790 66 P CB 0.184 31.855 31.700 -0.048 0.000 0.780 67 A N -1.029 121.628 122.820 -0.273 0.000 1.978 67 A HA -0.162 4.158 4.320 0.000 0.000 0.220 67 A C 1.331 178.575 177.584 -0.567 0.000 1.170 67 A CA 1.431 53.158 52.037 -0.517 0.000 0.636 67 A CB -1.509 16.990 19.000 -0.835 0.000 0.810 67 A HN 0.165 nan 8.150 nan 0.000 0.448 68 F N -0.296 119.662 119.950 0.012 0.000 2.664 68 F HA 0.272 4.799 4.527 -0.000 0.000 0.303 68 F C 0.800 176.582 175.800 -0.030 0.000 1.092 68 F CA -0.474 57.517 58.000 -0.015 0.000 1.305 68 F CB -0.123 38.888 39.000 0.017 0.000 1.054 68 F HN 0.028 nan 8.300 nan 0.000 0.565 69 K N 0.678 121.120 120.400 0.069 0.000 2.451 69 K HA 0.300 4.620 4.320 0.000 0.000 0.280 69 K C 1.369 177.990 176.600 0.034 0.000 1.020 69 K CA 1.017 57.332 56.287 0.046 0.000 1.008 69 K CB 0.181 32.688 32.500 0.012 0.000 0.917 69 K HN 0.432 nan 8.250 nan 0.000 0.478 70 G N 2.092 110.914 108.800 0.036 0.000 2.189 70 G HA2 -0.342 3.618 3.960 0.000 0.000 0.267 70 G HA3 -0.342 3.618 3.960 0.000 0.000 0.267 70 G C 0.204 175.110 174.900 0.010 0.000 0.975 70 G CA 0.296 45.407 45.100 0.019 0.000 0.644 70 G HN 0.959 nan 8.290 nan 0.000 0.537 71 A N 0.535 123.367 122.820 0.020 0.000 2.511 71 A HA 0.510 4.830 4.320 0.000 0.000 0.242 71 A C 0.636 178.201 177.584 -0.032 0.000 1.069 71 A CA 0.836 52.868 52.037 -0.008 0.000 0.763 71 A CB 0.130 19.126 19.000 -0.007 0.000 1.001 71 A HN 1.058 nan 8.150 nan 0.000 0.498 72 D N 1.148 121.519 120.400 -0.048 0.000 2.388 72 D HA 0.369 5.009 4.640 0.000 0.000 0.254 72 D C 0.841 177.105 176.300 -0.059 0.000 1.111 72 D CA 0.030 53.999 54.000 -0.051 0.000 0.993 72 D CB 0.686 41.449 40.800 -0.063 0.000 1.118 72 D HN 0.161 nan 8.370 nan 0.000 0.502 73 S N -0.622 115.058 115.700 -0.034 0.000 2.399 73 S HA -0.111 4.359 4.470 0.000 0.000 0.231 73 S C 1.746 176.323 174.600 -0.037 0.000 1.022 73 S CA 0.683 58.884 58.200 0.002 0.000 0.983 73 S CB -0.278 62.934 63.200 0.020 0.000 0.803 73 S HN 0.416 nan 8.310 nan 0.000 0.480 74 R N 1.039 121.497 120.500 -0.070 0.000 2.092 74 R HA -0.032 4.308 4.340 0.000 0.000 0.231 74 R C 2.205 178.468 176.300 -0.062 0.000 1.119 74 R CA 1.182 57.238 56.100 -0.073 0.000 0.970 74 R CB -0.207 30.021 30.300 -0.121 0.000 0.864 74 R HN 0.503 nan 8.270 nan 0.000 0.440 75 E N 0.734 120.888 120.200 -0.077 0.000 2.077 75 E HA -0.163 4.187 4.350 0.000 0.000 0.193 75 E C 1.993 178.518 176.600 -0.125 0.000 0.989 75 E CA 0.982 57.337 56.400 -0.074 0.000 0.800 75 E CB -0.052 29.607 29.700 -0.068 0.000 0.746 75 E HN 0.280 nan 8.360 nan 0.000 0.452 76 L N 0.421 121.512 121.223 -0.219 0.000 2.056 76 L HA -0.160 4.180 4.340 0.000 0.000 0.207 76 L C 2.514 179.313 176.870 -0.119 0.000 1.078 76 L CA 0.399 54.983 54.840 -0.427 0.000 0.749 76 L CB -0.341 41.401 42.059 -0.529 0.000 0.901 76 L HN 0.206 nan 8.230 nan 0.000 0.433 77 L N 0.075 121.285 121.223 -0.022 0.000 2.046 77 L HA -0.195 4.145 4.340 0.000 0.000 0.208 77 L C 2.696 179.638 176.870 0.120 0.000 1.077 77 L CA 1.738 56.614 54.840 0.060 0.000 0.747 77 L CB -0.508 41.563 42.059 0.020 0.000 0.896 77 L HN 0.083 nan 8.230 nan 0.000 0.432 78 R N -0.729 119.821 120.500 0.085 0.000 2.092 78 R HA -0.172 4.168 4.340 0.000 0.000 0.231 78 R C 2.189 178.609 176.300 0.200 0.000 1.119 78 R CA 1.288 57.481 56.100 0.155 0.000 0.970 78 R CB -0.254 30.105 30.300 0.098 0.000 0.864 78 R HN 0.411 nan 8.270 nan 0.000 0.440 79 E N 1.062 121.351 120.200 0.148 0.000 2.072 79 E HA -0.090 4.260 4.350 0.000 0.000 0.190 79 E C 1.785 178.549 176.600 0.273 0.000 0.982 79 E CA 1.472 57.990 56.400 0.197 0.000 0.803 79 E CB -0.140 29.672 29.700 0.186 0.000 0.755 79 E HN 0.267 nan 8.360 nan 0.000 0.453 80 A N 1.112 124.137 122.820 0.342 0.000 1.908 80 A HA -0.201 4.119 4.320 0.000 0.000 0.218 80 A C 2.297 180.050 177.584 0.282 0.000 1.181 80 A CA 1.532 53.752 52.037 0.304 0.000 0.627 80 A CB -1.484 17.698 19.000 0.304 0.000 0.818 80 A HN 0.702 nan 8.150 nan 0.000 0.445 81 W N 0.472 121.822 121.300 0.082 0.000 2.358 81 W HA -0.176 4.484 4.660 -0.000 0.000 0.303 81 W C 2.433 178.991 176.519 0.066 0.000 1.208 81 W CA 1.470 58.852 57.345 0.062 0.000 1.274 81 W CB -0.173 29.316 29.460 0.048 0.000 1.138 81 W HN 0.390 nan 8.180 nan 0.000 0.515 82 R N 0.683 121.232 120.500 0.082 0.000 2.083 82 R HA -0.208 4.132 4.340 0.000 0.000 0.237 82 R C 2.403 178.654 176.300 -0.082 0.000 1.137 82 R CA 1.909 57.981 56.100 -0.048 0.000 0.951 82 R CB -0.416 29.914 30.300 0.049 0.000 0.851 82 R HN 0.169 nan 8.270 nan 0.000 0.434 83 R N -0.048 120.452 120.500 -0.000 0.000 2.096 83 R HA -0.095 4.245 4.340 0.000 0.000 0.235 83 R C 2.382 178.660 176.300 -0.037 0.000 1.127 83 R CA 1.519 57.615 56.100 -0.007 0.000 0.968 83 R CB -0.356 29.960 30.300 0.027 0.000 0.861 83 R HN 0.312 nan 8.270 nan 0.000 0.440 84 I N 1.064 121.602 120.570 -0.053 0.000 2.226 84 I HA -0.283 3.887 4.170 0.000 0.000 0.245 84 I C 2.414 178.440 176.117 -0.151 0.000 1.100 84 I CA 1.444 62.718 61.300 -0.043 0.000 1.374 84 I CB -0.218 37.774 38.000 -0.013 0.000 1.057 84 I HN 0.200 nan 8.210 nan 0.000 0.413 85 Q N 0.421 119.952 119.800 -0.449 0.000 2.119 85 Q HA -0.142 4.199 4.340 0.000 0.000 0.201 85 Q C 2.409 178.275 176.000 -0.224 0.000 0.972 85 Q CA 1.475 57.014 55.803 -0.440 0.000 0.847 85 Q CB -0.258 28.112 28.738 -0.614 0.000 0.903 85 Q HN 0.574 nan 8.270 nan 0.000 0.433 86 A N 1.263 123.984 122.820 -0.166 0.000 2.070 86 A HA -0.158 4.162 4.320 0.000 0.000 0.220 86 A C 1.690 179.217 177.584 -0.095 0.000 1.159 86 A CA 1.098 53.071 52.037 -0.106 0.000 0.656 86 A CB -0.136 18.823 19.000 -0.069 0.000 0.800 86 A HN 0.131 nan 8.150 nan 0.000 0.453 87 K N -1.487 118.865 120.400 -0.080 0.000 2.444 87 K HA 0.192 4.512 4.320 0.000 0.000 0.193 87 K C 0.991 177.409 176.600 -0.303 0.000 1.024 87 K CA 0.497 56.727 56.287 -0.096 0.000 1.077 87 K CB -0.015 32.526 32.500 0.068 0.000 0.833 87 K HN 0.641 nan 8.250 nan 0.000 0.517 88 G N 0.641 109.267 108.800 -0.289 0.000 2.176 88 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 88 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 88 G C -0.368 174.298 174.900 -0.391 0.000 0.986 88 G CA -0.381 44.512 45.100 -0.345 0.000 0.643 88 G HN 0.175 nan 8.290 nan 0.000 0.522 89 Y N 1.706 121.939 120.300 -0.112 0.000 2.320 89 Y HA 0.603 5.153 4.550 -0.000 0.000 0.324 89 Y C 1.226 177.068 175.900 -0.097 0.000 1.190 89 Y CA 0.269 58.323 58.100 -0.076 0.000 1.215 89 Y CB 1.515 39.942 38.460 -0.056 0.000 1.221 89 Y HN 0.308 nan 8.280 nan 0.000 0.486 90 T N -0.193 114.489 114.554 0.213 0.000 2.926 90 T HA 0.583 4.933 4.350 0.000 0.000 0.289 90 T C -1.066 173.866 174.700 0.387 0.000 1.054 90 T CA -1.036 61.209 62.100 0.242 0.000 1.015 90 T CB 1.498 70.456 68.868 0.149 0.000 1.167 90 T HN 0.440 nan 8.240 nan 0.000 0.526 91 L N 1.352 122.844 121.223 0.448 0.000 2.349 91 L HA 0.631 4.971 4.340 0.000 0.000 0.275 91 L C 1.051 178.001 176.870 0.134 0.000 1.115 91 L CA 0.494 55.503 54.840 0.281 0.000 0.820 91 L CB 0.675 42.784 42.059 0.083 0.000 1.135 91 L HN 0.972 nan 8.230 nan 0.000 0.445 92 G N 3.734 112.590 108.800 0.094 0.000 2.695 92 G HA2 0.103 4.063 3.960 0.000 0.000 0.219 92 G HA3 0.103 4.063 3.960 0.000 0.000 0.219 92 G C -0.009 174.909 174.900 0.031 0.000 1.295 92 G CA 0.500 45.638 45.100 0.063 0.000 0.882 92 G HN 0.768 nan 8.290 nan 0.000 0.570 93 N N -1.395 117.314 118.700 0.015 0.000 2.927 93 N HA 0.417 5.157 4.740 0.000 0.000 0.248 93 N C -1.329 174.168 175.510 -0.021 0.000 1.443 93 N CA -0.077 52.969 53.050 -0.006 0.000 0.870 93 N CB 2.151 40.642 38.487 0.008 0.000 1.444 93 N HN 0.800 nan 8.380 nan 0.000 0.519 94 V N -2.828 117.065 119.914 -0.034 0.000 3.078 94 V HA 0.792 4.912 4.120 0.000 0.000 0.311 94 V C -1.528 174.551 176.094 -0.024 0.000 1.138 94 V CA -0.639 61.639 62.300 -0.037 0.000 1.007 94 V CB 1.835 33.615 31.823 -0.071 0.000 1.045 94 V HN 0.901 nan 8.190 nan 0.000 0.432 95 D N 1.073 121.463 120.400 -0.015 0.000 2.964 95 D HA 0.717 5.357 4.640 0.000 0.000 0.234 95 D C -1.467 174.828 176.300 -0.008 0.000 1.223 95 D CA -0.152 53.844 54.000 -0.007 0.000 0.889 95 D CB 2.316 43.119 40.800 0.005 0.000 1.609 95 D HN 0.670 nan 8.370 nan 0.000 0.523 96 V N 2.399 122.308 119.914 -0.009 0.000 2.735 96 V HA 0.639 4.759 4.120 0.000 0.000 0.310 96 V C -0.229 175.864 176.094 -0.002 0.000 1.061 96 V CA -0.638 61.655 62.300 -0.011 0.000 0.913 96 V CB 2.265 34.076 31.823 -0.020 0.000 1.005 96 V HN 0.676 nan 8.190 nan 0.000 0.428 97 T N 5.372 119.929 114.554 0.006 0.000 2.864 97 T HA 0.590 4.940 4.350 0.000 0.000 0.299 97 T C -0.331 174.373 174.700 0.006 0.000 1.011 97 T CA -0.119 61.989 62.100 0.013 0.000 0.975 97 T CB 0.716 69.605 68.868 0.035 0.000 0.962 97 T HN 0.377 nan 8.240 nan 0.000 0.448 98 I N 3.892 124.459 120.570 -0.006 0.000 2.395 98 I HA 0.395 4.565 4.170 0.000 0.000 0.289 98 I C -0.158 175.952 176.117 -0.013 0.000 1.023 98 I CA -0.523 60.766 61.300 -0.018 0.000 1.350 98 I CB 0.950 38.937 38.000 -0.021 0.000 1.409 98 I HN 0.502 nan 8.210 nan 0.000 0.507 99 I N 6.689 127.246 120.570 -0.021 0.000 2.390 99 I HA 0.634 4.804 4.170 0.000 0.000 0.283 99 I C -0.186 175.905 176.117 -0.042 0.000 1.016 99 I CA -0.121 61.164 61.300 -0.025 0.000 1.151 99 I CB 1.200 39.192 38.000 -0.013 0.000 1.293 99 I HN 0.623 nan 8.210 nan 0.000 0.458 100 A N 4.327 127.131 122.820 -0.026 0.000 2.540 100 A HA 0.482 4.803 4.320 0.000 0.000 0.297 100 A C -0.028 177.563 177.584 0.012 0.000 1.056 100 A CA -0.483 51.554 52.037 -0.000 0.000 0.700 100 A CB 1.970 20.971 19.000 0.003 0.000 1.280 100 A HN 0.538 nan 8.150 nan 0.000 0.398 101 Q N 0.795 120.623 119.800 0.047 0.000 2.172 101 Q HA 0.435 4.775 4.340 0.000 0.000 0.200 101 Q C 0.448 176.467 176.000 0.033 0.000 0.964 101 Q CA 2.101 57.929 55.803 0.042 0.000 0.855 101 Q CB 0.157 28.936 28.738 0.069 0.000 0.918 101 Q HN 1.739 nan 8.270 nan 0.000 0.444 102 A N -0.629 122.203 122.820 0.019 0.000 2.597 102 A HA 0.585 4.905 4.320 0.000 0.000 0.292 102 A C -2.785 174.609 177.584 -0.315 0.000 1.057 102 A CA -1.141 50.859 52.037 -0.062 0.000 0.674 102 A CB 0.547 19.573 19.000 0.043 0.000 1.278 102 A HN 0.074 nan 8.150 nan 0.000 0.416 103 P HA 0.366 nan 4.420 nan 0.000 0.277 103 P C -0.303 176.963 177.300 -0.056 0.000 1.276 103 P CA -0.189 62.781 63.100 -0.217 0.000 0.788 103 P CB 0.496 32.070 31.700 -0.210 0.000 1.114 107 P HA -0.036 nan 4.420 nan 0.000 0.222 107 P C 0.551 177.595 177.300 -0.427 0.000 1.147 107 P CA 1.734 64.623 63.100 -0.352 0.000 0.790 107 P CB -0.034 31.355 31.700 -0.518 0.000 0.780 108 H N -2.514 116.537 119.070 -0.032 0.000 2.592 108 H HA 0.222 4.778 4.556 0.000 0.000 0.265 108 H C 1.818 177.113 175.328 -0.054 0.000 0.955 108 H CA -0.061 55.964 56.048 -0.039 0.000 1.175 108 H CB -0.236 29.514 29.762 -0.021 0.000 1.433 108 H HN 0.061 nan 8.280 nan 0.000 0.537 109 I N 1.273 121.856 120.570 0.022 0.000 2.226 109 I HA -0.143 4.027 4.170 0.000 0.000 0.245 109 I C -0.621 175.469 176.117 -0.044 0.000 1.100 109 I CA 0.821 62.119 61.300 -0.004 0.000 1.374 109 I CB -0.721 37.272 38.000 -0.012 0.000 1.057 109 I HN 0.223 nan 8.210 nan 0.000 0.413 110 P HA -0.173 nan 4.420 nan 0.000 0.215 110 P C 0.806 178.019 177.300 -0.145 0.000 1.153 110 P CA 1.092 64.139 63.100 -0.089 0.000 0.853 110 P CB -0.012 31.637 31.700 -0.085 0.000 0.788 114 V N 1.858 121.698 119.914 -0.124 0.000 2.255 114 V HA -0.263 3.857 4.120 0.000 0.000 0.247 114 V C 1.992 178.095 176.094 0.015 0.000 1.051 114 V CA 2.280 64.516 62.300 -0.107 0.000 1.018 114 V CB -0.538 31.152 31.823 -0.221 0.000 0.641 114 V HN 0.103 nan 8.190 nan 0.000 0.445 115 F N -0.227 119.713 119.950 -0.017 0.000 2.134 115 F HA -0.115 4.412 4.527 0.000 0.000 0.299 115 F C 2.233 178.008 175.800 -0.042 0.000 1.097 115 F CA 0.986 58.972 58.000 -0.023 0.000 1.264 115 F CB -1.006 37.981 39.000 -0.022 0.000 1.001 115 F HN 0.093 nan 8.300 nan 0.000 0.479 116 I N -0.332 120.319 120.570 0.135 0.000 2.226 116 I HA -0.285 3.885 4.170 0.000 0.000 0.245 116 I C 2.597 178.691 176.117 -0.037 0.000 1.100 116 I CA 1.193 62.503 61.300 0.018 0.000 1.374 116 I CB -0.748 37.242 38.000 -0.015 0.000 1.057 116 I HN 0.070 nan 8.210 nan 0.000 0.413 117 A N 0.502 123.313 122.820 -0.016 0.000 1.902 117 A HA -0.229 4.091 4.320 0.000 0.000 0.217 117 A C 2.197 179.774 177.584 -0.013 0.000 1.181 117 A CA 1.706 53.724 52.037 -0.032 0.000 0.623 117 A CB -0.584 18.415 19.000 -0.001 0.000 0.818 117 A HN 0.434 nan 8.150 nan 0.000 0.443 118 E N -0.131 120.093 120.200 0.039 0.000 2.058 118 E HA -0.206 4.144 4.350 0.000 0.000 0.194 118 E C 1.479 178.098 176.600 0.032 0.000 0.997 118 E CA 1.327 57.762 56.400 0.059 0.000 0.801 118 E CB -0.229 29.539 29.700 0.114 0.000 0.746 118 E HN 0.525 nan 8.360 nan 0.000 0.450 119 D N 0.269 120.675 120.400 0.010 0.000 2.219 119 D HA -0.094 4.546 4.640 0.000 0.000 0.205 119 D C 1.614 177.855 176.300 -0.099 0.000 0.970 119 D CA 0.863 54.854 54.000 -0.015 0.000 0.851 119 D CB 0.071 40.854 40.800 -0.028 0.000 0.943 119 D HN 0.178 nan 8.370 nan 0.000 0.488 120 L N -0.592 120.481 121.223 -0.251 0.000 2.607 120 L HA 0.245 4.585 4.340 0.000 0.000 0.228 120 L C 1.131 177.894 176.870 -0.179 0.000 1.123 120 L CA -0.011 54.452 54.840 -0.629 0.000 0.890 120 L CB 0.023 41.592 42.059 -0.817 0.000 1.103 120 L HN 0.005 nan 8.230 nan 0.000 0.468 121 G N 1.375 110.169 108.800 -0.009 0.000 2.341 121 G HA2 -0.311 3.649 3.960 0.000 0.000 0.292 121 G HA3 -0.311 3.649 3.960 0.000 0.000 0.292 121 G C 0.252 175.151 174.900 -0.001 0.000 1.021 121 G CA 0.445 45.583 45.100 0.063 0.000 0.905 121 G HN 0.530 nan 8.290 nan 0.000 0.508 122 C N -2.773 116.484 119.300 -0.071 0.000 2.871 122 C HA 0.925 5.385 4.460 0.000 0.000 0.351 122 C C 0.864 175.799 174.990 -0.093 0.000 1.338 122 C CA -1.643 57.285 59.018 -0.150 0.000 1.686 122 C CB 0.775 28.428 27.740 -0.145 0.000 2.135 122 C HN 0.507 nan 8.230 nan 0.000 0.476 126 D N 0.285 120.716 120.400 0.052 0.000 2.340 126 D HA 0.159 4.799 4.640 0.000 0.000 0.217 126 D C -0.187 176.106 176.300 -0.011 0.000 1.081 126 D CA 0.437 54.450 54.000 0.021 0.000 0.842 126 D CB 1.384 42.188 40.800 0.007 0.000 0.934 126 D HN 0.053 nan 8.370 nan 0.000 0.511 127 V N 1.229 121.137 119.914 -0.011 0.000 2.483 127 V HA 0.312 4.432 4.120 0.000 0.000 0.297 127 V C -0.387 175.696 176.094 -0.019 0.000 1.027 127 V CA -0.974 61.310 62.300 -0.027 0.000 0.855 127 V CB 2.057 33.858 31.823 -0.038 0.000 0.995 127 V HN -0.107 nan 8.190 nan 0.000 0.424 128 N N 2.933 121.623 118.700 -0.018 0.000 2.269 128 N HA 0.788 5.528 4.740 0.000 0.000 0.304 128 N C -1.432 174.069 175.510 -0.015 0.000 1.072 128 N CA -0.348 52.694 53.050 -0.013 0.000 0.802 128 N CB 2.216 40.699 38.487 -0.007 0.000 1.348 128 N HN 0.403 nan 8.380 nan 0.000 0.484 129 V N 2.383 122.288 119.914 -0.014 0.000 2.709 129 V HA 0.547 4.667 4.120 0.000 0.000 0.308 129 V C -0.501 175.588 176.094 -0.009 0.000 1.062 129 V CA -0.716 61.577 62.300 -0.012 0.000 0.901 129 V CB 1.800 33.616 31.823 -0.012 0.000 1.003 129 V HN 0.667 nan 8.190 nan 0.000 0.425 130 K N 2.213 122.610 120.400 -0.005 0.000 2.433 130 K HA 0.970 5.290 4.320 0.000 0.000 0.252 130 K C -0.866 175.733 176.600 -0.002 0.000 1.015 130 K CA -0.822 55.463 56.287 -0.003 0.000 0.860 130 K CB 2.745 35.245 32.500 0.000 0.000 1.359 130 K HN 0.815 nan 8.250 nan 0.000 0.452 131 A N 0.330 123.149 122.820 -0.002 0.000 2.556 131 A HA 0.766 5.086 4.320 0.000 0.000 0.294 131 A C -1.253 176.330 177.584 -0.002 0.000 1.091 131 A CA -0.606 51.430 52.037 -0.002 0.000 0.704 131 A CB 2.193 21.192 19.000 -0.002 0.000 1.300 131 A HN 0.506 nan 8.150 nan 0.000 0.406 132 T N 0.022 114.574 114.554 -0.003 0.000 2.923 132 T HA 0.654 5.004 4.350 0.000 0.000 0.311 132 T C -0.022 174.672 174.700 -0.010 0.000 1.183 132 T CA 0.339 62.436 62.100 -0.005 0.000 1.020 132 T CB 1.286 70.152 68.868 -0.002 0.000 1.165 132 T HN 1.635 nan 8.240 nan 0.000 0.482 133 T N 0.095 114.644 114.554 -0.009 0.000 2.824 133 T HA 0.487 4.837 4.350 0.000 0.000 0.277 133 T C 1.030 175.716 174.700 -0.023 0.000 0.975 133 T CA 0.151 62.243 62.100 -0.014 0.000 0.966 133 T CB 0.894 69.759 68.868 -0.005 0.000 1.054 133 T HN 0.769 nan 8.240 nan 0.000 0.533 134 T N -1.774 112.760 114.554 -0.034 0.000 3.248 134 T HA 0.276 4.626 4.350 0.000 0.000 0.271 134 T C -0.119 174.565 174.700 -0.027 0.000 1.005 134 T CA -0.599 61.476 62.100 -0.042 0.000 0.902 134 T CB -0.511 68.309 68.868 -0.080 0.000 1.102 134 T HN 0.729 nan 8.240 nan 0.000 0.548 135 E N 2.086 122.277 120.200 -0.015 0.000 2.297 135 E HA -0.195 4.155 4.350 0.000 0.000 0.228 135 E C 0.208 176.806 176.600 -0.003 0.000 1.213 135 E CA 0.609 57.005 56.400 -0.006 0.000 0.712 135 E CB -1.531 28.165 29.700 -0.006 0.000 1.202 135 E HN 0.651 nan 8.360 nan 0.000 0.376 136 K N -2.848 117.552 120.400 0.000 0.000 3.472 136 K HA -0.212 4.108 4.320 0.000 0.000 0.315 136 K C 0.625 177.228 176.600 0.005 0.000 1.320 136 K CA 1.185 57.478 56.287 0.009 0.000 0.962 136 K CB -1.861 30.648 32.500 0.015 0.000 1.251 136 K HN 0.417 nan 8.250 nan 0.000 0.443 137 L N 0.448 121.665 121.223 -0.011 0.000 2.379 137 L HA 0.566 4.906 4.340 0.000 0.000 0.269 137 L C 1.413 178.259 176.870 -0.041 0.000 1.084 137 L CA 0.381 55.213 54.840 -0.015 0.000 0.802 137 L CB 1.248 43.296 42.059 -0.018 0.000 1.175 137 L HN 0.389 nan 8.230 nan 0.000 0.448 138 G N 1.147 109.936 108.800 -0.018 0.000 2.804 138 G HA2 -0.340 3.620 3.960 0.000 0.000 0.230 138 G HA3 -0.340 3.620 3.960 0.000 0.000 0.230 138 G C 0.116 175.012 174.900 -0.007 0.000 1.386 138 G CA 0.395 45.477 45.100 -0.031 0.000 0.875 138 G HN 0.859 nan 8.290 nan 0.000 0.557 139 F N -0.769 119.210 119.950 0.048 0.000 2.216 139 F HA 0.029 4.556 4.527 0.000 0.000 0.300 139 F C 2.663 178.505 175.800 0.069 0.000 1.085 139 F CA 2.085 60.117 58.000 0.054 0.000 1.326 139 F CB -1.210 37.814 39.000 0.041 0.000 1.027 139 F HN 0.725 nan 8.300 nan 0.000 0.497 140 T N -1.933 112.330 114.554 -0.485 0.000 2.812 140 T HA 0.065 4.415 4.350 0.000 0.000 0.264 140 T C 2.259 176.945 174.700 -0.022 0.000 1.042 140 T CA 0.873 62.851 62.100 -0.203 0.000 1.140 140 T CB -1.396 67.273 68.868 -0.332 0.000 0.870 140 T HN 0.395 nan 8.240 nan 0.000 0.445 141 G N 1.519 110.284 108.800 -0.059 0.000 2.432 141 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 141 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 141 G C 1.767 176.699 174.900 0.053 0.000 1.135 141 G CA 0.062 45.163 45.100 0.002 0.000 0.767 141 G HN 0.503 nan 8.290 nan 0.000 0.550 142 R N 0.118 120.666 120.500 0.080 0.000 2.313 142 R HA 0.198 4.538 4.340 0.000 0.000 0.199 142 R C 1.606 177.997 176.300 0.152 0.000 0.958 142 R CA 0.404 56.568 56.100 0.106 0.000 1.047 142 R CB 0.023 30.391 30.300 0.114 0.000 0.955 142 R HN 0.356 nan 8.270 nan 0.000 0.481 143 G N 1.631 110.555 108.800 0.206 0.000 2.176 143 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 143 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 143 G C 0.386 175.567 174.900 0.468 0.000 1.024 143 G CA 0.433 45.717 45.100 0.306 0.000 0.755 143 G HN 0.471 nan 8.290 nan 0.000 0.507 144 E N -0.794 119.666 120.200 0.433 0.000 2.340 144 E HA 0.403 4.753 4.350 0.000 0.000 0.194 144 E C 1.493 178.295 176.600 0.336 0.000 0.996 144 E CA 0.592 57.232 56.400 0.400 0.000 0.869 144 E CB 0.519 30.386 29.700 0.279 0.000 0.835 144 E HN 0.842 nan 8.360 nan 0.000 0.493 145 G N 0.252 109.179 108.800 0.211 0.000 2.488 145 G HA2 0.544 4.504 3.960 0.000 0.000 0.301 145 G HA3 0.544 4.504 3.960 0.000 0.000 0.301 145 G C -1.715 173.026 174.900 -0.265 0.000 1.339 145 G CA -0.863 44.066 45.100 -0.285 0.000 0.803 145 G HN -0.020 nan 8.290 nan 0.000 0.482 146 I N 0.323 120.721 120.570 -0.286 0.000 2.647 146 I HA 0.666 4.836 4.170 0.000 0.000 0.295 146 I C 0.170 176.247 176.117 -0.067 0.000 1.078 146 I CA -0.964 60.237 61.300 -0.165 0.000 1.048 146 I CB 2.229 40.085 38.000 -0.240 0.000 1.239 146 I HN 0.806 nan 8.210 nan 0.000 0.421 147 A N 4.148 126.935 122.820 -0.056 0.000 2.386 147 A HA 0.855 5.175 4.320 0.000 0.000 0.308 147 A C -1.386 176.111 177.584 -0.145 0.000 1.128 147 A CA -0.498 51.464 52.037 -0.125 0.000 0.789 147 A CB 1.932 20.943 19.000 0.018 0.000 1.325 147 A HN 0.794 nan 8.150 nan 0.000 0.437 148 C N 0.470 119.616 119.300 -0.257 0.000 2.891 148 C HA 0.682 5.142 4.460 0.000 0.000 0.342 148 C C -1.103 173.834 174.990 -0.088 0.000 1.126 148 C CA -0.422 58.519 59.018 -0.128 0.000 1.322 148 C CB 0.960 28.626 27.740 -0.122 0.000 1.763 148 C HN 0.913 nan 8.230 nan 0.000 0.491 149 E N 2.215 122.448 120.200 0.056 0.000 2.244 149 E HA 0.776 5.126 4.350 0.000 0.000 0.266 149 E C -0.668 175.924 176.600 -0.014 0.000 0.914 149 E CA -0.473 55.988 56.400 0.102 0.000 0.794 149 E CB 2.249 32.081 29.700 0.220 0.000 1.210 149 E HN 0.901 nan 8.360 nan 0.000 0.414 150 A N 1.005 123.759 122.820 -0.111 0.000 2.572 150 A HA 0.667 4.987 4.320 0.000 0.000 0.295 150 A C -0.996 176.538 177.584 -0.083 0.000 1.072 150 A CA -0.694 51.299 52.037 -0.074 0.000 0.691 150 A CB 1.442 20.400 19.000 -0.070 0.000 1.291 150 A HN 0.352 nan 8.150 nan 0.000 0.404 151 V N -2.187 117.719 119.914 -0.013 0.000 2.962 151 V HA 1.033 5.153 4.120 0.000 0.000 0.313 151 V C -0.150 175.947 176.094 0.005 0.000 1.099 151 V CA -0.349 61.965 62.300 0.024 0.000 0.971 151 V CB 1.241 33.105 31.823 0.068 0.000 1.028 151 V HN 2.372 nan 8.190 nan 0.000 0.430 152 A N 2.819 125.646 122.820 0.012 0.000 2.515 152 A HA 0.911 5.231 4.320 0.000 0.000 0.298 152 A C -1.646 175.946 177.584 0.012 0.000 1.059 152 A CA -0.623 51.415 52.037 0.001 0.000 0.698 152 A CB 1.901 20.895 19.000 -0.010 0.000 1.289 152 A HN 1.453 nan 8.150 nan 0.000 0.404 153 L N 1.902 123.134 121.223 0.015 0.000 2.356 153 L HA 0.735 5.075 4.340 0.000 0.000 0.277 153 L C -1.110 175.788 176.870 0.047 0.000 0.996 153 L CA -0.210 54.646 54.840 0.027 0.000 0.822 153 L CB 1.267 43.345 42.059 0.031 0.000 1.256 153 L HN 0.694 nan 8.230 nan 0.000 0.413 154 L N 5.107 126.358 121.223 0.047 0.000 2.322 154 L HA 0.623 4.963 4.340 0.000 0.000 0.269 154 L C -0.770 176.188 176.870 0.147 0.000 1.012 154 L CA -0.822 54.080 54.840 0.103 0.000 0.815 154 L CB 2.101 44.156 42.059 -0.006 0.000 1.295 154 L HN 0.487 nan 8.230 nan 0.000 0.438 155 I N 1.251 121.952 120.570 0.218 0.000 2.509 155 I HA 0.398 4.568 4.170 0.000 0.000 0.293 155 I C -0.333 175.931 176.117 0.245 0.000 1.020 155 I CA -0.449 60.967 61.300 0.192 0.000 1.088 155 I CB 2.154 40.232 38.000 0.130 0.000 1.267 155 I HN 0.538 nan 8.210 nan 0.000 0.430 156 K N 0.000 120.508 120.400 0.179 0.000 2.780 156 K HA 0.000 4.320 4.320 0.000 0.000 0.191 156 K CA 0.000 56.301 56.287 0.023 0.000 0.838 156 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543