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 3ghz_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDXXXX XXDSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDEVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLMK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.640 177.584 0.093 0.000 1.274 0 A CA 0.000 52.074 52.037 0.062 0.000 0.836 0 A CB 0.000 19.037 19.000 0.061 0.000 0.831 1 M N 2.137 121.792 119.600 0.092 0.000 2.644 1 M HA 0.703 5.184 4.480 0.003 0.000 0.304 1 M C -0.557 175.800 176.300 0.094 0.000 1.215 1 M CA -0.806 54.555 55.300 0.103 0.000 0.871 1 M CB 2.433 35.077 32.600 0.073 0.000 1.740 1 M HN 0.690 nan 8.290 nan 0.000 0.464 2 R N 2.074 122.622 120.500 0.079 0.000 2.651 2 R HA 0.708 5.049 4.340 0.003 0.000 0.278 2 R C -1.228 175.079 176.300 0.011 0.000 1.010 2 R CA -0.643 55.478 56.100 0.034 0.000 0.896 2 R CB 2.616 32.904 30.300 -0.021 0.000 1.211 2 R HN 0.915 nan 8.270 nan 0.000 0.456 3 I N -1.887 118.689 120.570 0.011 0.000 2.562 3 I HA 0.924 5.096 4.170 0.003 0.000 0.301 3 I C -0.157 175.969 176.117 0.016 0.000 1.003 3 I CA -0.751 60.559 61.300 0.017 0.000 1.127 3 I CB 2.565 40.580 38.000 0.027 0.000 1.304 3 I HN 0.567 nan 8.210 nan 0.000 0.446 4 G N 3.079 111.899 108.800 0.033 0.000 2.690 4 G HA2 0.454 4.415 3.960 0.003 0.000 0.291 4 G HA3 0.454 4.415 3.960 0.003 0.000 0.291 4 G C -2.176 172.792 174.900 0.114 0.000 1.403 4 G CA -0.501 44.633 45.100 0.055 0.000 0.864 4 G HN 0.945 nan 8.290 nan 0.000 0.480 5 H N -0.655 118.426 119.070 0.018 0.000 2.806 5 H HA 0.704 5.262 4.556 0.003 0.000 0.367 5 H C -0.834 174.530 175.328 0.059 0.000 1.136 5 H CA -0.268 55.801 56.048 0.036 0.000 1.178 5 H CB 2.100 31.880 29.762 0.030 0.000 1.718 5 H HN 0.933 nan 8.280 nan 0.000 0.540 6 G N 2.597 111.031 108.800 -0.610 0.000 2.612 6 G HA2 0.491 4.453 3.960 0.003 0.000 0.298 6 G HA3 0.491 4.453 3.960 0.003 0.000 0.298 6 G C -2.316 172.378 174.900 -0.344 0.000 1.336 6 G CA -0.608 44.288 45.100 -0.340 0.000 0.953 6 G HN 0.384 nan 8.290 nan 0.000 0.482 7 F N 1.019 120.830 119.950 -0.231 0.000 2.588 7 F HA 0.643 5.172 4.527 0.003 0.000 0.314 7 F C -1.668 174.111 175.800 -0.034 0.000 1.134 7 F CA -0.855 57.083 58.000 -0.104 0.000 0.961 7 F CB 2.631 41.636 39.000 0.008 0.000 1.239 7 F HN 0.533 nan 8.300 nan 0.000 0.448 8 D N 3.353 123.325 120.400 -0.714 0.000 2.596 8 D HA 0.755 5.397 4.640 0.003 0.000 0.234 8 D C -1.879 174.021 176.300 -0.666 0.000 1.181 8 D CA -0.261 53.434 54.000 -0.510 0.000 0.856 8 D CB 2.824 43.531 40.800 -0.155 0.000 1.498 8 D HN 0.349 nan 8.370 nan 0.000 0.446 9 V N 2.819 122.436 119.914 -0.495 0.000 2.733 9 V HA 0.445 4.567 4.120 0.003 0.000 0.306 9 V C -0.984 174.828 176.094 -0.470 0.000 1.084 9 V CA -0.711 61.374 62.300 -0.358 0.000 0.905 9 V CB 2.093 33.780 31.823 -0.226 0.000 1.010 9 V HN 0.611 nan 8.190 nan 0.000 0.424 10 H N 2.005 121.002 119.070 -0.123 0.000 2.690 10 H HA 0.728 5.286 4.556 0.003 0.000 0.368 10 H C -0.036 175.175 175.328 -0.195 0.000 1.150 10 H CA -0.302 55.670 56.048 -0.126 0.000 1.174 10 H CB 2.400 32.101 29.762 -0.101 0.000 1.684 10 H HN 0.807 nan 8.280 nan 0.000 0.538 11 A N 2.833 125.648 122.820 -0.009 0.000 2.363 11 A HA 0.373 4.694 4.320 0.003 0.000 0.270 11 A C -0.517 177.052 177.584 -0.026 0.000 1.121 11 A CA -0.362 51.655 52.037 -0.032 0.000 0.800 11 A CB -0.185 18.826 19.000 0.019 0.000 1.052 11 A HN 0.423 nan 8.150 nan 0.000 0.493 12 F N 1.324 121.341 119.950 0.112 0.000 2.518 12 F HA 0.471 5.000 4.527 0.003 0.000 0.359 12 F C 1.233 177.077 175.800 0.073 0.000 1.118 12 F CA 1.355 59.418 58.000 0.105 0.000 1.287 12 F CB 1.027 40.105 39.000 0.129 0.000 1.132 12 F HN 0.782 nan 8.300 nan 0.000 0.587 13 G N 0.433 109.405 108.800 0.286 0.000 2.519 13 G HA2 0.554 4.515 3.960 0.003 0.000 0.292 13 G HA3 0.554 4.515 3.960 0.003 0.000 0.292 13 G C -0.597 174.375 174.900 0.119 0.000 1.507 13 G CA 0.035 45.231 45.100 0.159 0.000 0.806 13 G HN 1.153 nan 8.290 nan 0.000 0.523 14 G N -0.200 108.643 108.800 0.072 0.000 2.752 14 G HA2 0.229 4.191 3.960 0.003 0.000 0.234 14 G HA3 0.229 4.191 3.960 0.003 0.000 0.234 14 G C 0.192 175.118 174.900 0.043 0.000 1.367 14 G CA 0.566 45.693 45.100 0.046 0.000 0.879 14 G HN 1.759 nan 8.290 nan 0.000 0.563 15 E N 0.132 120.347 120.200 0.026 0.000 2.283 15 E HA 0.607 4.958 4.350 0.003 0.000 0.271 15 E C 0.982 177.605 176.600 0.038 0.000 1.031 15 E CA -0.443 55.965 56.400 0.012 0.000 0.868 15 E CB 1.059 30.756 29.700 -0.004 0.000 1.094 15 E HN 1.106 nan 8.360 nan 0.000 0.401 16 G N 1.534 110.359 108.800 0.040 0.000 2.570 16 G HA2 0.286 4.248 3.960 0.003 0.000 0.276 16 G HA3 0.286 4.248 3.960 0.003 0.000 0.276 16 G C -1.999 172.927 174.900 0.044 0.000 1.346 16 G CA -0.973 44.174 45.100 0.078 0.000 1.034 16 G HN 0.607 nan 8.290 nan 0.000 0.512 17 P HA 0.245 nan 4.420 nan 0.000 0.275 17 P C -0.046 177.297 177.300 0.072 0.000 1.266 17 P CA -0.257 62.881 63.100 0.063 0.000 0.793 17 P CB 0.941 32.652 31.700 0.019 0.000 1.074 18 I N -1.691 118.927 120.570 0.080 0.000 2.577 18 I HA 0.468 4.639 4.170 0.003 0.000 0.305 18 I C -0.381 175.725 176.117 -0.019 0.000 0.986 18 I CA -1.096 60.233 61.300 0.049 0.000 1.189 18 I CB 1.096 39.156 38.000 0.100 0.000 1.355 18 I HN 0.169 nan 8.210 nan 0.000 0.476 19 I N 5.805 126.347 120.570 -0.047 0.000 2.354 19 I HA 0.483 4.655 4.170 0.003 0.000 0.292 19 I C -0.388 175.682 176.117 -0.078 0.000 0.989 19 I CA -0.536 60.725 61.300 -0.065 0.000 1.188 19 I CB 1.675 39.626 38.000 -0.081 0.000 1.342 19 I HN 0.477 nan 8.210 nan 0.000 0.457 20 I N 4.334 124.870 120.570 -0.056 0.000 2.571 20 I HA 0.319 4.490 4.170 0.003 0.000 0.289 20 I C 0.765 176.877 176.117 -0.008 0.000 1.115 20 I CA -0.550 60.720 61.300 -0.050 0.000 1.045 20 I CB 2.043 40.018 38.000 -0.042 0.000 1.238 20 I HN 0.850 nan 8.210 nan 0.000 0.424 21 G N 4.042 112.835 108.800 -0.013 0.000 2.283 21 G HA2 -0.154 3.807 3.960 0.003 0.000 0.280 21 G HA3 -0.154 3.807 3.960 0.003 0.000 0.280 21 G C 0.988 175.965 174.900 0.128 0.000 1.029 21 G CA 0.718 45.842 45.100 0.040 0.000 0.840 21 G HN 1.671 nan 8.290 nan 0.000 0.505 22 G N -3.180 105.652 108.800 0.053 0.000 2.153 22 G HA2 0.005 3.967 3.960 0.003 0.000 0.252 22 G HA3 0.005 3.967 3.960 0.003 0.000 0.252 22 G C 0.260 175.266 174.900 0.177 0.000 0.994 22 G CA 0.631 45.752 45.100 0.034 0.000 0.698 22 G HN 1.706 nan 8.290 nan 0.000 0.521 23 V N 0.738 120.737 119.914 0.143 0.000 2.409 23 V HA 0.455 4.577 4.120 0.003 0.000 0.291 23 V C 0.814 176.900 176.094 -0.013 0.000 1.020 23 V CA -1.056 61.318 62.300 0.122 0.000 0.848 23 V CB 1.603 33.486 31.823 0.100 0.000 0.990 23 V HN 0.353 nan 8.190 nan 0.000 0.430 24 R N 4.559 125.048 120.500 -0.020 0.000 2.351 24 R HA 0.437 4.779 4.340 0.003 0.000 0.318 24 R C -0.857 175.352 176.300 -0.152 0.000 1.055 24 R CA 0.044 56.108 56.100 -0.061 0.000 0.968 24 R CB 0.373 30.656 30.300 -0.028 0.000 0.974 24 R HN 0.576 nan 8.270 nan 0.000 0.439 25 I N 6.103 126.564 120.570 -0.181 0.000 2.362 25 I HA 0.270 4.442 4.170 0.003 0.000 0.289 25 I C -2.141 173.925 176.117 -0.086 0.000 0.994 25 I CA -2.641 58.476 61.300 -0.305 0.000 1.158 25 I CB 2.021 39.814 38.000 -0.344 0.000 1.315 25 I HN 0.287 nan 8.210 nan 0.000 0.451 26 P HA 0.201 nan 4.420 nan 0.000 0.275 26 P C -1.441 175.969 177.300 0.183 0.000 1.227 26 P CA 0.026 63.163 63.100 0.062 0.000 0.781 26 P CB 0.478 32.210 31.700 0.054 0.000 0.906 27 Y N 0.063 120.358 120.300 -0.008 0.000 2.624 27 Y HA 0.144 4.696 4.550 0.003 0.000 0.334 27 Y C 1.449 177.327 175.900 -0.036 0.000 1.155 27 Y CA -0.980 57.108 58.100 -0.020 0.000 1.046 27 Y CB 1.413 39.869 38.460 -0.007 0.000 1.316 27 Y HN 0.451 nan 8.280 nan 0.000 0.457 28 E N 1.681 121.528 120.200 -0.589 0.000 2.097 28 E HA -0.150 4.201 4.350 0.003 0.000 0.196 28 E C -0.503 175.914 176.600 -0.304 0.000 1.000 28 E CA 1.626 57.756 56.400 -0.451 0.000 0.804 28 E CB 0.174 29.544 29.700 -0.551 0.000 0.740 28 E HN 0.515 nan 8.360 nan 0.000 0.454 29 K N -0.673 119.520 120.400 -0.345 0.000 2.208 29 K HA 0.504 4.826 4.320 0.003 0.000 0.247 29 K C -0.123 176.600 176.600 0.204 0.000 0.953 29 K CA -0.388 55.857 56.287 -0.070 0.000 0.837 29 K CB 2.023 34.405 32.500 -0.197 0.000 1.131 29 K HN 0.141 nan 8.250 nan 0.000 0.431 30 G N 0.887 109.816 108.800 0.216 0.000 2.557 30 G HA2 0.572 4.533 3.960 0.003 0.000 0.302 30 G HA3 0.572 4.533 3.960 0.003 0.000 0.302 30 G C -1.014 174.083 174.900 0.329 0.000 1.311 30 G CA -0.776 44.467 45.100 0.237 0.000 1.030 30 G HN 0.359 nan 8.290 nan 0.000 0.509 31 L N 0.111 121.423 121.223 0.148 0.000 2.333 31 L HA 0.390 4.732 4.340 0.003 0.000 0.280 31 L C -0.190 176.678 176.870 -0.004 0.000 1.004 31 L CA -0.607 54.253 54.840 0.033 0.000 0.820 31 L CB 1.944 43.949 42.059 -0.090 0.000 1.247 31 L HN 0.253 nan 8.230 nan 0.000 0.416 32 L N 3.600 124.839 121.223 0.026 0.000 2.416 32 L HA 0.608 4.950 4.340 0.003 0.000 0.272 32 L C 0.334 177.198 176.870 -0.010 0.000 1.161 32 L CA 0.165 55.020 54.840 0.025 0.000 0.845 32 L CB 0.814 42.911 42.059 0.064 0.000 1.119 32 L HN 0.804 nan 8.230 nan 0.000 0.464 33 A N 1.179 123.975 122.820 -0.040 0.000 2.566 33 A HA 0.265 4.586 4.320 0.003 0.000 0.290 33 A C -0.050 177.552 177.584 0.030 0.000 1.071 33 A CA -0.581 51.407 52.037 -0.081 0.000 0.658 33 A CB 0.838 19.585 19.000 -0.421 0.000 1.285 33 A HN 0.808 nan 8.150 nan 0.000 0.427 34 H N 0.498 119.564 119.070 -0.006 0.000 2.344 34 H HA 0.033 4.590 4.556 0.003 0.000 0.307 34 H C 1.634 176.955 175.328 -0.012 0.000 1.057 34 H CA 1.999 58.048 56.048 0.003 0.000 1.373 34 H CB 0.219 29.994 29.762 0.023 0.000 1.421 34 H HN 0.814 nan 8.280 nan 0.000 0.532 35 S N 0.940 116.655 115.700 0.026 0.000 2.229 35 S HA -0.102 4.369 4.470 0.003 0.000 0.221 35 S C 1.169 175.720 174.600 -0.081 0.000 1.316 35 S CA 0.249 58.438 58.200 -0.018 0.000 1.002 35 S CB -0.233 63.059 63.200 0.153 0.000 0.854 35 S HN 0.534 nan 8.310 nan 0.000 0.451 36 D N -1.209 119.149 120.400 -0.070 0.000 2.340 36 D HA 0.247 4.889 4.640 0.003 0.000 0.220 36 D C 1.285 177.467 176.300 -0.197 0.000 1.039 36 D CA 0.531 54.457 54.000 -0.123 0.000 0.866 36 D CB -0.949 39.781 40.800 -0.116 0.000 0.913 36 D HN 1.058 nan 8.370 nan 0.000 0.523 37 G N 0.667 109.303 108.800 -0.274 0.000 2.168 37 G HA2 -0.313 3.649 3.960 0.003 0.000 0.257 37 G HA3 -0.313 3.649 3.960 0.003 0.000 0.257 37 G C -0.115 174.548 174.900 -0.394 0.000 0.997 37 G CA 0.191 44.953 45.100 -0.563 0.000 0.708 37 G HN 0.519 nan 8.290 nan 0.000 0.520 38 D N 0.614 120.732 120.400 -0.469 0.000 2.398 38 D HA 0.317 4.959 4.640 0.003 0.000 0.250 38 D C 1.781 177.780 176.300 -0.503 0.000 1.287 38 D CA 0.215 53.968 54.000 -0.410 0.000 0.992 38 D CB 0.658 41.263 40.800 -0.325 0.000 1.071 38 D HN 0.097 nan 8.370 nan 0.000 0.514 39 V N 4.011 123.808 119.914 -0.195 0.000 2.490 39 V HA -0.225 3.897 4.120 0.003 0.000 0.250 39 V C 2.473 178.510 176.094 -0.096 0.000 1.061 39 V CA 1.819 64.077 62.300 -0.069 0.000 1.064 39 V CB -0.702 31.099 31.823 -0.037 0.000 0.670 39 V HN 0.596 nan 8.190 nan 0.000 0.461 40 A N 0.262 123.020 122.820 -0.103 0.000 1.855 40 A HA -0.104 4.217 4.320 0.003 0.000 0.215 40 A C 2.217 179.767 177.584 -0.057 0.000 1.191 40 A CA 1.687 53.683 52.037 -0.069 0.000 0.613 40 A CB -0.540 18.430 19.000 -0.051 0.000 0.829 40 A HN 0.482 nan 8.150 nan 0.000 0.442 41 L N -1.383 119.788 121.223 -0.087 0.000 2.083 41 L HA -0.207 4.134 4.340 0.003 0.000 0.209 41 L C 2.538 179.441 176.870 0.055 0.000 1.083 41 L CA 1.576 56.391 54.840 -0.042 0.000 0.752 41 L CB -0.893 41.128 42.059 -0.064 0.000 0.899 41 L HN 0.557 nan 8.230 nan 0.000 0.433 42 H N -0.443 118.634 119.070 0.013 0.000 2.293 42 H HA -0.145 4.413 4.556 0.003 0.000 0.300 42 H C 2.374 177.700 175.328 -0.005 0.000 1.082 42 H CA 0.882 56.947 56.048 0.029 0.000 1.308 42 H CB 0.073 29.862 29.762 0.046 0.000 1.375 42 H HN 0.388 nan 8.280 nan 0.000 0.495 43 A N 0.995 123.865 122.820 0.083 0.000 1.902 43 A HA -0.151 4.171 4.320 0.003 0.000 0.217 43 A C 2.279 179.853 177.584 -0.018 0.000 1.181 43 A CA 1.226 53.255 52.037 -0.012 0.000 0.623 43 A CB -0.605 18.350 19.000 -0.074 0.000 0.818 43 A HN 0.293 nan 8.150 nan 0.000 0.443 44 L N -0.043 121.177 121.223 -0.005 0.000 2.017 44 L HA -0.129 4.213 4.340 0.003 0.000 0.208 44 L C 2.491 179.367 176.870 0.010 0.000 1.073 44 L CA 2.853 57.684 54.840 -0.015 0.000 0.745 44 L CB -1.142 40.902 42.059 -0.025 0.000 0.894 44 L HN 0.391 nan 8.230 nan 0.000 0.432 45 T N -0.820 113.768 114.554 0.057 0.000 2.746 45 T HA -0.158 4.193 4.350 0.003 0.000 0.267 45 T C 1.519 176.267 174.700 0.081 0.000 1.039 45 T CA 1.486 63.647 62.100 0.100 0.000 1.142 45 T CB -0.359 68.616 68.868 0.177 0.000 0.866 45 T HN 0.339 nan 8.240 nan 0.000 0.444 46 D N 1.033 121.467 120.400 0.056 0.000 2.178 46 D HA 0.067 4.709 4.640 0.003 0.000 0.202 46 D C 2.289 178.596 176.300 0.012 0.000 0.974 46 D CA 0.941 54.958 54.000 0.028 0.000 0.841 46 D CB -0.348 40.461 40.800 0.016 0.000 0.953 46 D HN 0.395 nan 8.370 nan 0.000 0.478 47 A N 0.330 123.146 122.820 -0.006 0.000 1.898 47 A HA -0.100 4.221 4.320 0.003 0.000 0.216 47 A C 2.336 179.926 177.584 0.010 0.000 1.181 47 A CA 0.829 52.863 52.037 -0.006 0.000 0.620 47 A CB -0.670 18.314 19.000 -0.026 0.000 0.819 47 A HN 0.207 nan 8.150 nan 0.000 0.442 48 L N -0.688 120.547 121.223 0.021 0.000 2.027 48 L HA -0.156 4.185 4.340 0.003 0.000 0.206 48 L C 2.540 179.440 176.870 0.051 0.000 1.074 48 L CA 1.077 55.948 54.840 0.052 0.000 0.745 48 L CB -0.545 41.573 42.059 0.098 0.000 0.898 48 L HN 0.344 nan 8.230 nan 0.000 0.433 49 L N -0.524 120.730 121.223 0.053 0.000 2.083 49 L HA -0.132 4.210 4.340 0.003 0.000 0.209 49 L C 2.633 179.497 176.870 -0.011 0.000 1.083 49 L CA 1.274 56.128 54.840 0.024 0.000 0.752 49 L CB -1.058 41.006 42.059 0.010 0.000 0.899 49 L HN 0.338 nan 8.230 nan 0.000 0.433 50 G N -0.538 108.261 108.800 -0.002 0.000 2.402 50 G HA2 -0.216 3.746 3.960 0.003 0.000 0.216 50 G HA3 -0.216 3.746 3.960 0.003 0.000 0.216 50 G C 1.787 176.672 174.900 -0.026 0.000 1.162 50 G CA 0.718 45.818 45.100 -0.001 0.000 0.777 50 G HN 0.451 nan 8.290 nan 0.000 0.539 51 A N 1.132 123.924 122.820 -0.047 0.000 1.940 51 A HA 0.267 4.589 4.320 0.003 0.000 0.219 51 A C 2.632 180.076 177.584 -0.233 0.000 1.176 51 A CA 2.158 54.132 52.037 -0.105 0.000 0.631 51 A CB -0.607 18.331 19.000 -0.103 0.000 0.814 51 A HN 0.837 nan 8.150 nan 0.000 0.446 52 A N -1.586 121.063 122.820 -0.285 0.000 2.238 52 A HA 0.472 4.794 4.320 0.003 0.000 0.208 52 A C 1.444 178.987 177.584 -0.069 0.000 1.177 52 A CA 1.127 52.950 52.037 -0.358 0.000 0.804 52 A CB -1.033 17.820 19.000 -0.244 0.000 0.823 52 A HN 2.034 nan 8.150 nan 0.000 0.482 53 A N -1.333 121.462 122.820 -0.042 0.000 2.745 53 A HA -0.173 4.149 4.320 0.003 0.000 0.296 53 A C 0.748 178.335 177.584 0.006 0.000 1.500 53 A CA 1.235 53.272 52.037 -0.001 0.000 0.766 53 A CB -2.257 16.758 19.000 0.024 0.000 1.030 53 A HN 0.643 nan 8.150 nan 0.000 0.489 54 L N -1.397 119.822 121.223 -0.006 0.000 2.653 54 L HA 0.449 4.791 4.340 0.003 0.000 0.231 54 L C 1.743 178.586 176.870 -0.044 0.000 1.153 54 L CA 0.580 55.411 54.840 -0.014 0.000 0.933 54 L CB -0.287 41.770 42.059 -0.003 0.000 1.175 54 L HN 1.361 nan 8.230 nan 0.000 0.473 55 G N 1.468 110.246 108.800 -0.037 0.000 2.848 55 G HA2 -0.259 3.703 3.960 0.003 0.000 0.246 55 G HA3 -0.259 3.703 3.960 0.003 0.000 0.246 55 G C -0.838 174.031 174.900 -0.053 0.000 1.374 55 G CA 0.061 45.132 45.100 -0.049 0.000 0.982 55 G HN 0.478 nan 8.290 nan 0.000 0.563 56 D N -1.272 119.074 120.400 -0.091 0.000 2.671 56 D HA 0.507 5.149 4.640 0.003 0.000 0.273 56 D C 1.470 177.671 176.300 -0.165 0.000 1.264 56 D CA 0.038 53.987 54.000 -0.084 0.000 0.788 56 D CB 0.006 40.780 40.800 -0.043 0.000 1.324 56 D HN 1.396 nan 8.370 nan 0.000 0.424 57 I N -1.873 118.630 120.570 -0.112 0.000 2.208 57 I HA 0.009 4.181 4.170 0.003 0.000 0.245 57 I C 1.976 178.022 176.117 -0.119 0.000 1.097 57 I CA 1.704 62.939 61.300 -0.110 0.000 1.363 57 I CB -0.949 37.114 38.000 0.104 0.000 1.051 57 I HN 0.471 nan 8.210 nan 0.000 0.413 58 G N 1.565 110.316 108.800 -0.081 0.000 2.505 58 G HA2 -0.338 3.624 3.960 0.003 0.000 0.220 58 G HA3 -0.338 3.624 3.960 0.003 0.000 0.220 58 G C 1.787 176.635 174.900 -0.088 0.000 1.145 58 G CA 1.367 46.426 45.100 -0.068 0.000 0.761 58 G HN 0.522 nan 8.290 nan 0.000 0.571 59 K N -0.524 119.801 120.400 -0.125 0.000 2.044 59 K HA 0.086 4.408 4.320 0.003 0.000 0.204 59 K C 2.509 178.998 176.600 -0.185 0.000 1.049 59 K CA 0.578 56.790 56.287 -0.125 0.000 0.945 59 K CB -0.196 32.235 32.500 -0.115 0.000 0.724 59 K HN 0.222 nan 8.250 nan 0.000 0.440 60 L N 0.298 121.300 121.223 -0.368 0.000 2.109 60 L HA -0.047 4.295 4.340 0.003 0.000 0.207 60 L C 0.477 177.075 176.870 -0.454 0.000 1.086 60 L CA 1.374 55.847 54.840 -0.612 0.000 0.760 60 L CB -0.095 41.212 42.059 -1.253 0.000 0.910 60 L HN 0.084 nan 8.230 nan 0.000 0.437 61 F N -0.812 119.134 119.950 -0.006 0.000 2.622 61 F HA 0.399 4.927 4.527 0.002 0.000 0.338 61 F C -2.180 173.605 175.800 -0.025 0.000 1.334 61 F CA -3.557 54.441 58.000 -0.005 0.000 1.179 61 F CB -0.758 38.245 39.000 0.004 0.000 1.471 61 F HN -0.186 nan 8.300 nan 0.000 0.576 62 P HA 0.021 nan 4.420 nan 0.000 0.260 62 P C 0.818 178.094 177.300 -0.040 0.000 1.207 62 P CA 0.506 63.613 63.100 0.010 0.000 0.780 62 P CB 0.740 32.437 31.700 -0.006 0.000 0.789 63 D N 1.927 122.267 120.400 -0.101 0.000 2.248 63 D HA -0.218 4.423 4.640 0.003 0.000 0.191 63 D C 1.798 177.829 176.300 -0.448 0.000 1.013 63 D CA 2.320 56.123 54.000 -0.328 0.000 0.883 63 D CB -0.330 40.328 40.800 -0.236 0.000 0.915 63 D HN 0.441 nan 8.370 nan 0.000 0.448 64 T N -1.658 112.771 114.554 -0.209 0.000 2.588 64 T HA -0.139 4.212 4.350 0.003 0.000 0.261 64 T C 0.942 175.586 174.700 -0.093 0.000 1.069 64 T CA 1.055 63.072 62.100 -0.140 0.000 1.172 64 T CB -0.614 68.210 68.868 -0.074 0.000 0.863 64 T HN -0.029 nan 8.240 nan 0.000 0.408 73 S N 0.601 116.300 115.700 -0.001 0.000 2.357 73 S HA -0.066 4.406 4.470 0.003 0.000 0.221 73 S C 1.695 176.288 174.600 -0.011 0.000 1.031 73 S CA 1.241 59.468 58.200 0.044 0.000 0.982 73 S CB -0.281 62.880 63.200 -0.065 0.000 0.853 73 S HN 0.547 nan 8.310 nan 0.000 0.458 74 R N 1.241 121.705 120.500 -0.061 0.000 2.103 74 R HA -0.140 4.202 4.340 0.003 0.000 0.242 74 R C 2.311 178.578 176.300 -0.056 0.000 1.142 74 R CA 1.582 57.641 56.100 -0.069 0.000 0.960 74 R CB -0.238 29.992 30.300 -0.117 0.000 0.858 74 R HN 0.248 nan 8.270 nan 0.000 0.439 75 E N 0.144 120.297 120.200 -0.077 0.000 2.107 75 E HA -0.101 4.250 4.350 0.003 0.000 0.191 75 E C 1.791 178.307 176.600 -0.141 0.000 0.982 75 E CA 1.138 57.483 56.400 -0.093 0.000 0.809 75 E CB -0.156 29.478 29.700 -0.111 0.000 0.756 75 E HN 0.346 nan 8.360 nan 0.000 0.459 76 L N -0.015 121.092 121.223 -0.192 0.000 2.042 76 L HA -0.183 4.159 4.340 0.003 0.000 0.210 76 L C 2.451 179.303 176.870 -0.030 0.000 1.076 76 L CA 0.988 55.629 54.840 -0.333 0.000 0.749 76 L CB -0.638 41.279 42.059 -0.237 0.000 0.893 76 L HN 0.256 nan 8.230 nan 0.000 0.432 77 L N -0.054 121.197 121.223 0.047 0.000 2.017 77 L HA -0.201 4.141 4.340 0.003 0.000 0.208 77 L C 2.746 179.706 176.870 0.149 0.000 1.073 77 L CA 1.745 56.650 54.840 0.109 0.000 0.745 77 L CB -0.527 41.561 42.059 0.049 0.000 0.894 77 L HN 0.075 nan 8.230 nan 0.000 0.432 78 R N -0.746 119.811 120.500 0.097 0.000 2.081 78 R HA -0.137 4.205 4.340 0.003 0.000 0.235 78 R C 2.230 178.628 176.300 0.163 0.000 1.131 78 R CA 1.343 57.529 56.100 0.143 0.000 0.960 78 R CB -0.333 30.009 30.300 0.071 0.000 0.856 78 R HN 0.410 nan 8.270 nan 0.000 0.436 79 E N 0.433 120.687 120.200 0.090 0.000 2.106 79 E HA -0.121 4.231 4.350 0.003 0.000 0.192 79 E C 1.898 178.645 176.600 0.245 0.000 0.984 79 E CA 1.189 57.660 56.400 0.117 0.000 0.806 79 E CB -0.076 29.633 29.700 0.016 0.000 0.750 79 E HN 0.308 nan 8.360 nan 0.000 0.458 80 A N 1.090 124.112 122.820 0.338 0.000 1.877 80 A HA -0.185 4.137 4.320 0.003 0.000 0.216 80 A C 2.126 179.905 177.584 0.325 0.000 1.186 80 A CA 1.295 53.549 52.037 0.362 0.000 0.620 80 A CB -1.219 18.005 19.000 0.373 0.000 0.822 80 A HN 0.547 nan 8.150 nan 0.000 0.443 81 W N 0.466 121.826 121.300 0.101 0.000 2.355 81 W HA -0.181 4.480 4.660 0.002 0.000 0.309 81 W C 2.457 179.024 176.519 0.080 0.000 1.206 81 W CA 1.443 58.836 57.345 0.079 0.000 1.284 81 W CB -0.208 29.289 29.460 0.062 0.000 1.145 81 W HN 0.320 nan 8.180 nan 0.000 0.502 82 R N 0.037 120.567 120.500 0.050 0.000 2.115 82 R HA -0.244 4.097 4.340 0.003 0.000 0.239 82 R C 2.409 178.658 176.300 -0.085 0.000 1.133 82 R CA 2.481 58.542 56.100 -0.064 0.000 0.935 82 R CB -0.490 29.825 30.300 0.025 0.000 0.853 82 R HN 0.223 nan 8.270 nan 0.000 0.433 83 R N 0.011 120.518 120.500 0.011 0.000 2.081 83 R HA -0.120 4.222 4.340 0.003 0.000 0.235 83 R C 2.387 178.680 176.300 -0.012 0.000 1.131 83 R CA 1.471 57.581 56.100 0.017 0.000 0.960 83 R CB -0.476 29.866 30.300 0.069 0.000 0.856 83 R HN 0.303 nan 8.270 nan 0.000 0.436 84 I N 1.429 121.989 120.570 -0.016 0.000 2.226 84 I HA -0.288 3.884 4.170 0.003 0.000 0.245 84 I C 2.472 178.511 176.117 -0.130 0.000 1.100 84 I CA 1.476 62.778 61.300 0.003 0.000 1.374 84 I CB -0.337 37.710 38.000 0.078 0.000 1.057 84 I HN 0.212 nan 8.210 nan 0.000 0.413 85 Q N 0.738 120.258 119.800 -0.468 0.000 2.167 85 Q HA -0.143 4.199 4.340 0.003 0.000 0.202 85 Q C 2.455 178.322 176.000 -0.223 0.000 0.970 85 Q CA 1.451 56.977 55.803 -0.462 0.000 0.855 85 Q CB -0.347 28.008 28.738 -0.639 0.000 0.911 85 Q HN 0.572 nan 8.270 nan 0.000 0.438 86 A N 1.744 124.467 122.820 -0.161 0.000 2.024 86 A HA -0.172 4.150 4.320 0.003 0.000 0.220 86 A C 1.883 179.417 177.584 -0.082 0.000 1.164 86 A CA 1.191 53.171 52.037 -0.095 0.000 0.643 86 A CB -0.185 18.781 19.000 -0.057 0.000 0.806 86 A HN 0.086 nan 8.150 nan 0.000 0.451 87 K N -1.455 118.907 120.400 -0.063 0.000 2.444 87 K HA 0.146 4.467 4.320 0.003 0.000 0.193 87 K C 1.049 177.488 176.600 -0.269 0.000 1.024 87 K CA 0.641 56.877 56.287 -0.086 0.000 1.077 87 K CB -0.067 32.473 32.500 0.067 0.000 0.833 87 K HN 0.712 nan 8.250 nan 0.000 0.517 88 G N 0.899 109.557 108.800 -0.236 0.000 2.175 88 G HA2 -0.259 3.703 3.960 0.003 0.000 0.244 88 G HA3 -0.259 3.703 3.960 0.003 0.000 0.244 88 G C -0.223 174.499 174.900 -0.297 0.000 0.982 88 G CA -0.182 44.755 45.100 -0.272 0.000 0.641 88 G HN 0.210 nan 8.290 nan 0.000 0.527 89 Y N 0.565 120.816 120.300 -0.082 0.000 2.301 89 Y HA 0.664 5.215 4.550 0.003 0.000 0.328 89 Y C 1.007 176.876 175.900 -0.052 0.000 1.242 89 Y CA 0.448 58.527 58.100 -0.035 0.000 1.323 89 Y CB 1.588 40.048 38.460 0.000 0.000 1.266 89 Y HN 0.108 nan 8.280 nan 0.000 0.527 90 T N 2.341 117.052 114.554 0.261 0.000 2.916 90 T HA 0.481 4.833 4.350 0.003 0.000 0.292 90 T C -1.311 173.653 174.700 0.441 0.000 1.064 90 T CA -0.801 61.483 62.100 0.307 0.000 1.011 90 T CB 0.756 69.741 68.868 0.194 0.000 1.152 90 T HN 0.473 nan 8.240 nan 0.000 0.510 91 L N 3.003 124.527 121.223 0.502 0.000 2.426 91 L HA 0.569 4.911 4.340 0.003 0.000 0.271 91 L C 1.099 178.065 176.870 0.160 0.000 1.169 91 L CA 0.977 55.980 54.840 0.273 0.000 0.836 91 L CB 0.732 42.841 42.059 0.084 0.000 1.112 91 L HN 0.868 nan 8.230 nan 0.000 0.465 92 G N 3.593 112.456 108.800 0.104 0.000 2.765 92 G HA2 0.137 4.098 3.960 0.003 0.000 0.218 92 G HA3 0.137 4.098 3.960 0.003 0.000 0.218 92 G C 0.017 174.940 174.900 0.039 0.000 1.271 92 G CA 0.511 45.654 45.100 0.072 0.000 0.865 92 G HN 0.767 nan 8.290 nan 0.000 0.604 93 N N -1.275 117.436 118.700 0.019 0.000 3.020 93 N HA 0.425 5.167 4.740 0.003 0.000 0.248 93 N C -1.335 174.161 175.510 -0.023 0.000 1.480 93 N CA -0.019 53.029 53.050 -0.004 0.000 0.874 93 N CB 1.995 40.484 38.487 0.004 0.000 1.433 93 N HN 0.775 nan 8.380 nan 0.000 0.530 94 V N -3.084 116.810 119.914 -0.034 0.000 3.007 94 V HA 0.801 4.923 4.120 0.003 0.000 0.311 94 V C -1.446 174.636 176.094 -0.020 0.000 1.120 94 V CA -0.626 61.652 62.300 -0.037 0.000 0.980 94 V CB 1.687 33.467 31.823 -0.072 0.000 1.033 94 V HN 0.906 nan 8.190 nan 0.000 0.429 95 D N 1.102 121.497 120.400 -0.010 0.000 2.857 95 D HA 0.753 5.395 4.640 0.003 0.000 0.227 95 D C -1.484 174.817 176.300 0.002 0.000 1.192 95 D CA -0.190 53.810 54.000 -0.001 0.000 0.857 95 D CB 2.428 43.234 40.800 0.010 0.000 1.645 95 D HN 0.673 nan 8.370 nan 0.000 0.482 96 V N 2.022 121.937 119.914 0.001 0.000 2.789 96 V HA 0.657 4.778 4.120 0.003 0.000 0.311 96 V C -0.465 175.634 176.094 0.008 0.000 1.073 96 V CA -0.659 61.640 62.300 -0.001 0.000 0.921 96 V CB 2.310 34.126 31.823 -0.013 0.000 1.009 96 V HN 0.703 nan 8.190 nan 0.000 0.426 97 T N 5.171 119.735 114.554 0.016 0.000 2.930 97 T HA 0.577 4.929 4.350 0.003 0.000 0.313 97 T C -0.393 174.317 174.700 0.016 0.000 1.019 97 T CA -0.149 61.965 62.100 0.023 0.000 1.004 97 T CB 0.702 69.598 68.868 0.046 0.000 0.987 97 T HN 0.390 nan 8.240 nan 0.000 0.456 98 I N 3.815 124.387 120.570 0.002 0.000 2.371 98 I HA 0.392 4.563 4.170 0.003 0.000 0.290 98 I C -0.148 175.966 176.117 -0.005 0.000 1.028 98 I CA -0.497 60.796 61.300 -0.010 0.000 1.345 98 I CB 0.814 38.806 38.000 -0.013 0.000 1.407 98 I HN 0.491 nan 8.210 nan 0.000 0.501 99 I N 6.584 127.148 120.570 -0.011 0.000 2.382 99 I HA 0.669 4.840 4.170 0.003 0.000 0.285 99 I C -0.170 175.929 176.117 -0.030 0.000 1.007 99 I CA -0.123 61.168 61.300 -0.014 0.000 1.142 99 I CB 1.389 39.389 38.000 0.000 0.000 1.289 99 I HN 0.679 nan 8.210 nan 0.000 0.453 100 A N 4.479 127.286 122.820 -0.021 0.000 2.555 100 A HA 0.412 4.733 4.320 0.003 0.000 0.297 100 A C -0.097 177.490 177.584 0.004 0.000 1.060 100 A CA -0.503 51.535 52.037 0.001 0.000 0.710 100 A CB 1.780 20.780 19.000 0.001 0.000 1.282 100 A HN 0.563 nan 8.150 nan 0.000 0.399 101 Q N 0.882 120.699 119.800 0.030 0.000 2.123 101 Q HA 0.415 4.756 4.340 0.003 0.000 0.199 101 Q C 0.512 176.516 176.000 0.007 0.000 0.966 101 Q CA 2.260 58.078 55.803 0.025 0.000 0.845 101 Q CB 0.128 28.898 28.738 0.053 0.000 0.907 101 Q HN 1.909 nan 8.270 nan 0.000 0.439 102 A N -0.762 122.043 122.820 -0.026 0.000 2.583 102 A HA 0.550 4.872 4.320 0.003 0.000 0.292 102 A C -2.811 174.533 177.584 -0.400 0.000 1.045 102 A CA -1.106 50.850 52.037 -0.136 0.000 0.672 102 A CB 0.528 19.504 19.000 -0.041 0.000 1.283 102 A HN 0.071 nan 8.150 nan 0.000 0.419 103 P HA 0.303 nan 4.420 nan 0.000 0.279 103 P C -0.751 176.492 177.300 -0.094 0.000 1.282 103 P CA -0.273 62.625 63.100 -0.337 0.000 0.788 103 P CB 0.479 31.986 31.700 -0.321 0.000 1.139 104 K N 0.532 120.929 120.400 -0.004 0.000 2.416 104 K HA 0.102 4.423 4.320 0.003 0.000 0.283 104 K C 1.357 178.001 176.600 0.073 0.000 1.037 104 K CA 0.043 56.341 56.287 0.017 0.000 0.995 104 K CB 0.230 32.733 32.500 0.007 0.000 0.938 104 K HN 0.347 nan 8.250 nan 0.000 0.475 105 M N 2.655 122.282 119.600 0.045 0.000 2.545 105 M HA 0.006 4.488 4.480 0.003 0.000 0.264 105 M C 1.671 177.977 176.300 0.009 0.000 1.155 105 M CA 0.869 56.222 55.300 0.089 0.000 1.162 105 M CB -0.437 32.188 32.600 0.041 0.000 1.330 105 M HN 0.615 nan 8.290 nan 0.000 0.479 106 L N 0.639 121.835 121.223 -0.046 0.000 2.043 106 L HA -0.207 4.134 4.340 0.003 0.000 0.212 106 L C -0.410 176.375 176.870 -0.142 0.000 1.075 106 L CA 1.670 56.466 54.840 -0.073 0.000 0.752 106 L CB -2.152 39.870 42.059 -0.061 0.000 0.891 106 L HN 0.185 nan 8.230 nan 0.000 0.432 107 P HA -0.138 nan 4.420 nan 0.000 0.220 107 P C 1.141 178.207 177.300 -0.389 0.000 1.148 107 P CA 1.377 64.238 63.100 -0.399 0.000 0.803 107 P CB -0.058 31.254 31.700 -0.647 0.000 0.782 108 H N -2.016 117.035 119.070 -0.030 0.000 2.595 108 H HA 0.230 4.787 4.556 0.003 0.000 0.265 108 H C 2.045 177.343 175.328 -0.050 0.000 0.953 108 H CA 0.192 56.219 56.048 -0.035 0.000 1.197 108 H CB -0.261 29.490 29.762 -0.018 0.000 1.438 108 H HN 0.169 nan 8.280 nan 0.000 0.531 109 I N 1.553 122.137 120.570 0.024 0.000 2.208 109 I HA -0.168 4.004 4.170 0.003 0.000 0.245 109 I C -0.559 175.535 176.117 -0.038 0.000 1.097 109 I CA 1.004 62.303 61.300 -0.003 0.000 1.363 109 I CB -0.981 37.011 38.000 -0.013 0.000 1.051 109 I HN 0.157 nan 8.210 nan 0.000 0.413 110 P HA -0.216 nan 4.420 nan 0.000 0.215 110 P C 1.490 178.713 177.300 -0.129 0.000 1.153 110 P CA 1.322 64.375 63.100 -0.078 0.000 0.853 110 P CB -0.003 31.652 31.700 -0.075 0.000 0.788 111 Q N -0.457 119.247 119.800 -0.159 0.000 2.124 111 Q HA -0.112 4.229 4.340 0.003 0.000 0.202 111 Q C 2.056 177.822 176.000 -0.391 0.000 0.977 111 Q CA 1.762 57.369 55.803 -0.327 0.000 0.850 111 Q CB -0.911 27.651 28.738 -0.294 0.000 0.901 111 Q HN 0.169 nan 8.270 nan 0.000 0.429 112 M N -0.637 118.875 119.600 -0.147 0.000 2.159 112 M HA -0.152 4.329 4.480 0.003 0.000 0.263 112 M C 2.125 178.409 176.300 -0.026 0.000 1.063 112 M CA 1.605 56.892 55.300 -0.021 0.000 1.110 112 M CB -0.230 32.385 32.600 0.025 0.000 1.374 112 M HN 0.135 nan 8.290 nan 0.000 0.411 113 R N -0.006 120.456 120.500 -0.064 0.000 2.081 113 R HA -0.093 4.249 4.340 0.003 0.000 0.235 113 R C 2.222 178.488 176.300 -0.057 0.000 1.131 113 R CA 1.376 57.447 56.100 -0.047 0.000 0.960 113 R CB -0.737 29.536 30.300 -0.046 0.000 0.856 113 R HN 0.242 nan 8.270 nan 0.000 0.436 114 V N 0.769 120.604 119.914 -0.131 0.000 2.255 114 V HA -0.260 3.862 4.120 0.003 0.000 0.247 114 V C 2.116 178.203 176.094 -0.012 0.000 1.051 114 V CA 1.787 64.003 62.300 -0.139 0.000 1.018 114 V CB -0.630 31.030 31.823 -0.272 0.000 0.641 114 V HN 0.115 nan 8.190 nan 0.000 0.445 115 F N -0.023 119.905 119.950 -0.036 0.000 2.095 115 F HA -0.130 4.399 4.527 0.002 0.000 0.298 115 F C 2.236 178.007 175.800 -0.049 0.000 1.104 115 F CA 1.048 59.025 58.000 -0.039 0.000 1.232 115 F CB -1.083 37.896 39.000 -0.036 0.000 0.987 115 F HN 0.086 nan 8.300 nan 0.000 0.475 116 I N -0.255 120.401 120.570 0.143 0.000 2.226 116 I HA -0.294 3.878 4.170 0.003 0.000 0.245 116 I C 2.606 178.714 176.117 -0.016 0.000 1.100 116 I CA 1.242 62.559 61.300 0.029 0.000 1.374 116 I CB -0.768 37.226 38.000 -0.010 0.000 1.057 116 I HN 0.068 nan 8.210 nan 0.000 0.413 117 A N 0.417 123.232 122.820 -0.007 0.000 1.908 117 A HA -0.256 4.065 4.320 0.003 0.000 0.218 117 A C 2.206 179.784 177.584 -0.010 0.000 1.181 117 A CA 1.862 53.882 52.037 -0.028 0.000 0.627 117 A CB -0.664 18.314 19.000 -0.037 0.000 0.818 117 A HN 0.453 nan 8.150 nan 0.000 0.445 118 E N -0.232 119.987 120.200 0.031 0.000 2.049 118 E HA -0.233 4.118 4.350 0.003 0.000 0.198 118 E C 1.527 178.149 176.600 0.037 0.000 1.007 118 E CA 1.425 57.855 56.400 0.050 0.000 0.809 118 E CB -0.270 29.494 29.700 0.106 0.000 0.749 118 E HN 0.539 nan 8.360 nan 0.000 0.450 119 D N 0.168 120.579 120.400 0.018 0.000 2.219 119 D HA -0.085 4.556 4.640 0.003 0.000 0.205 119 D C 1.708 177.992 176.300 -0.028 0.000 0.970 119 D CA 0.833 54.836 54.000 0.004 0.000 0.851 119 D CB 0.080 40.868 40.800 -0.020 0.000 0.943 119 D HN 0.182 nan 8.370 nan 0.000 0.488 120 L N -0.719 120.417 121.223 -0.144 0.000 2.607 120 L HA 0.242 4.583 4.340 0.003 0.000 0.228 120 L C 1.201 178.074 176.870 0.005 0.000 1.123 120 L CA 0.086 54.697 54.840 -0.381 0.000 0.890 120 L CB 0.066 41.763 42.059 -0.603 0.000 1.103 120 L HN -0.001 nan 8.230 nan 0.000 0.468 121 G N 1.238 110.084 108.800 0.077 0.000 2.273 121 G HA2 -0.304 3.658 3.960 0.003 0.000 0.280 121 G HA3 -0.304 3.658 3.960 0.003 0.000 0.280 121 G C 0.189 175.154 174.900 0.108 0.000 1.047 121 G CA 0.362 45.539 45.100 0.127 0.000 0.869 121 G HN 0.523 nan 8.290 nan 0.000 0.502 122 C N -2.701 116.630 119.300 0.051 0.000 2.871 122 C HA 0.894 5.356 4.460 0.003 0.000 0.351 122 C C 0.466 175.488 174.990 0.053 0.000 1.338 122 C CA -1.686 57.371 59.018 0.064 0.000 1.686 122 C CB 1.272 29.029 27.740 0.028 0.000 2.135 122 C HN 0.604 nan 8.230 nan 0.000 0.476 123 H N 0.204 119.283 119.070 0.014 0.000 2.525 123 H HA 0.277 4.835 4.556 0.002 0.000 0.339 123 H C 1.276 176.600 175.328 -0.007 0.000 1.109 123 H CA 0.035 56.087 56.048 0.007 0.000 1.352 123 H CB 1.015 30.783 29.762 0.010 0.000 1.461 123 H HN 0.789 nan 8.280 nan 0.000 0.533 124 M N 2.491 122.115 119.600 0.041 0.000 2.192 124 M HA -0.236 4.246 4.480 0.003 0.000 0.259 124 M C 0.613 177.009 176.300 0.160 0.000 1.071 124 M CA 1.766 57.116 55.300 0.084 0.000 1.082 124 M CB 0.042 32.652 32.600 0.016 0.000 1.373 124 M HN 0.734 nan 8.290 nan 0.000 0.408 125 D N 0.071 120.646 120.400 0.291 0.000 2.350 125 D HA -0.111 4.530 4.640 0.003 0.000 0.216 125 D C 1.008 177.335 176.300 0.045 0.000 0.968 125 D CA 1.003 55.059 54.000 0.093 0.000 0.894 125 D CB -0.195 40.576 40.800 -0.049 0.000 0.909 125 D HN 0.598 nan 8.370 nan 0.000 0.520 126 E N -0.001 120.239 120.200 0.066 0.000 2.474 126 E HA 0.117 4.468 4.350 0.003 0.000 0.195 126 E C -0.184 176.420 176.600 0.006 0.000 1.039 126 E CA -0.007 56.412 56.400 0.030 0.000 0.881 126 E CB 1.305 31.029 29.700 0.041 0.000 0.970 126 E HN -0.034 nan 8.360 nan 0.000 0.486 127 V N 1.550 121.469 119.914 0.008 0.000 2.531 127 V HA 0.290 4.412 4.120 0.003 0.000 0.301 127 V C -0.716 175.374 176.094 -0.007 0.000 1.034 127 V CA -1.009 61.283 62.300 -0.013 0.000 0.865 127 V CB 1.764 33.573 31.823 -0.023 0.000 0.995 127 V HN 0.067 nan 8.190 nan 0.000 0.424 128 N N 2.857 121.551 118.700 -0.010 0.000 2.272 128 N HA 0.814 5.555 4.740 0.003 0.000 0.305 128 N C -1.546 173.959 175.510 -0.009 0.000 1.103 128 N CA -0.371 52.675 53.050 -0.007 0.000 0.791 128 N CB 2.265 40.751 38.487 -0.003 0.000 1.356 128 N HN 0.397 nan 8.380 nan 0.000 0.486 129 V N 1.879 121.788 119.914 -0.008 0.000 2.760 129 V HA 0.541 4.662 4.120 0.003 0.000 0.309 129 V C -0.696 175.395 176.094 -0.005 0.000 1.077 129 V CA -0.771 61.526 62.300 -0.007 0.000 0.910 129 V CB 1.943 33.762 31.823 -0.007 0.000 1.008 129 V HN 0.656 nan 8.190 nan 0.000 0.424 130 K N 2.009 122.408 120.400 -0.001 0.000 2.443 130 K HA 0.925 5.247 4.320 0.003 0.000 0.251 130 K C -0.878 175.722 176.600 0.000 0.000 0.972 130 K CA -0.738 55.549 56.287 -0.001 0.000 0.833 130 K CB 2.806 35.308 32.500 0.004 0.000 1.317 130 K HN 0.828 nan 8.250 nan 0.000 0.441 131 A N 0.722 123.541 122.820 -0.002 0.000 2.365 131 A HA 0.712 5.034 4.320 0.003 0.000 0.318 131 A C -0.950 176.633 177.584 -0.002 0.000 1.091 131 A CA -0.561 51.475 52.037 -0.002 0.000 0.763 131 A CB 1.894 20.892 19.000 -0.003 0.000 1.248 131 A HN 0.502 nan 8.150 nan 0.000 0.442 132 T N 0.185 114.738 114.554 -0.001 0.000 2.933 132 T HA 0.615 4.966 4.350 0.003 0.000 0.305 132 T C -0.598 174.098 174.700 -0.007 0.000 1.092 132 T CA -0.059 62.040 62.100 -0.002 0.000 1.008 132 T CB 1.528 70.398 68.868 0.004 0.000 1.102 132 T HN 1.014 nan 8.240 nan 0.000 0.469 133 T N 0.835 115.384 114.554 -0.009 0.000 2.929 133 T HA 0.501 4.852 4.350 0.003 0.000 0.284 133 T C 1.288 175.977 174.700 -0.019 0.000 1.014 133 T CA -0.025 62.067 62.100 -0.013 0.000 1.051 133 T CB 1.021 69.885 68.868 -0.007 0.000 1.028 133 T HN 0.779 nan 8.240 nan 0.000 0.485 134 T N 0.737 115.272 114.554 -0.031 0.000 3.206 134 T HA 0.222 4.574 4.350 0.003 0.000 0.253 134 T C 0.073 174.759 174.700 -0.023 0.000 1.042 134 T CA -0.282 61.795 62.100 -0.037 0.000 0.931 134 T CB -0.311 68.513 68.868 -0.074 0.000 1.029 134 T HN 0.795 nan 8.240 nan 0.000 0.564 135 E N 1.094 121.287 120.200 -0.012 0.000 2.297 135 E HA -0.207 4.145 4.350 0.003 0.000 0.228 135 E C 0.536 177.135 176.600 -0.001 0.000 1.213 135 E CA 0.921 57.319 56.400 -0.004 0.000 0.712 135 E CB -1.665 28.033 29.700 -0.004 0.000 1.202 135 E HN 0.668 nan 8.360 nan 0.000 0.376 136 K N -1.872 118.529 120.400 0.001 0.000 3.446 136 K HA -0.178 4.143 4.320 0.003 0.000 0.312 136 K C -0.185 176.419 176.600 0.007 0.000 1.329 136 K CA 1.218 57.512 56.287 0.011 0.000 0.935 136 K CB -1.141 31.368 32.500 0.015 0.000 1.281 136 K HN 0.446 nan 8.250 nan 0.000 0.457 137 L N -0.143 121.075 121.223 -0.009 0.000 2.334 137 L HA 0.668 5.010 4.340 0.003 0.000 0.275 137 L C 1.243 178.093 176.870 -0.033 0.000 1.036 137 L CA -0.082 54.752 54.840 -0.009 0.000 0.807 137 L CB 1.533 43.586 42.059 -0.010 0.000 1.231 137 L HN 0.361 nan 8.230 nan 0.000 0.438 138 G N 1.333 110.129 108.800 -0.006 0.000 2.760 138 G HA2 -0.314 3.647 3.960 0.003 0.000 0.246 138 G HA3 -0.314 3.647 3.960 0.003 0.000 0.246 138 G C -0.004 174.896 174.900 -0.000 0.000 1.359 138 G CA 0.242 45.330 45.100 -0.020 0.000 0.861 138 G HN 0.821 nan 8.290 nan 0.000 0.541 139 F N -0.765 119.225 119.950 0.066 0.000 2.293 139 F HA 0.083 4.612 4.527 0.003 0.000 0.300 139 F C 2.617 178.474 175.800 0.095 0.000 1.086 139 F CA 1.970 60.016 58.000 0.076 0.000 1.375 139 F CB -1.048 37.994 39.000 0.069 0.000 1.045 139 F HN 0.753 nan 8.300 nan 0.000 0.516 140 T N -2.067 112.165 114.554 -0.537 0.000 2.851 140 T HA 0.098 4.449 4.350 0.003 0.000 0.262 140 T C 2.266 176.940 174.700 -0.042 0.000 1.043 140 T CA 0.826 62.785 62.100 -0.234 0.000 1.140 140 T CB -1.347 67.316 68.868 -0.342 0.000 0.872 140 T HN 0.369 nan 8.240 nan 0.000 0.446 141 G N 1.611 110.367 108.800 -0.074 0.000 2.442 141 G HA2 -0.182 3.779 3.960 0.003 0.000 0.219 141 G HA3 -0.182 3.779 3.960 0.003 0.000 0.219 141 G C 1.783 176.710 174.900 0.045 0.000 1.141 141 G CA 0.181 45.276 45.100 -0.008 0.000 0.763 141 G HN 0.516 nan 8.290 nan 0.000 0.554 142 R N 0.115 120.660 120.500 0.075 0.000 2.313 142 R HA 0.218 4.559 4.340 0.003 0.000 0.199 142 R C 1.629 178.015 176.300 0.143 0.000 0.958 142 R CA 0.389 56.551 56.100 0.102 0.000 1.047 142 R CB 0.034 30.403 30.300 0.116 0.000 0.955 142 R HN 0.358 nan 8.270 nan 0.000 0.481 143 G N 1.571 110.485 108.800 0.189 0.000 2.198 143 G HA2 -0.310 3.651 3.960 0.003 0.000 0.260 143 G HA3 -0.310 3.651 3.960 0.003 0.000 0.260 143 G C 0.436 175.595 174.900 0.432 0.000 1.025 143 G CA 0.533 45.802 45.100 0.281 0.000 0.769 143 G HN 0.463 nan 8.290 nan 0.000 0.507 144 E N -0.788 119.663 120.200 0.419 0.000 2.170 144 E HA 0.365 4.717 4.350 0.003 0.000 0.191 144 E C 1.591 178.457 176.600 0.442 0.000 0.981 144 E CA 0.727 57.373 56.400 0.409 0.000 0.830 144 E CB 0.317 30.208 29.700 0.318 0.000 0.775 144 E HN 0.787 nan 8.360 nan 0.000 0.470 145 G N -0.062 108.989 108.800 0.419 0.000 2.554 145 G HA2 0.548 4.510 3.960 0.003 0.000 0.306 145 G HA3 0.548 4.510 3.960 0.003 0.000 0.306 145 G C -1.609 173.285 174.900 -0.010 0.000 1.320 145 G CA -0.871 44.231 45.100 0.004 0.000 0.800 145 G HN -0.031 nan 8.290 nan 0.000 0.481 146 I N 0.442 120.897 120.570 -0.193 0.000 2.569 146 I HA 0.680 4.852 4.170 0.003 0.000 0.296 146 I C 0.282 176.380 176.117 -0.032 0.000 1.028 146 I CA -0.911 60.333 61.300 -0.094 0.000 1.082 146 I CB 2.218 40.114 38.000 -0.174 0.000 1.264 146 I HN 0.742 nan 8.210 nan 0.000 0.429 147 A N 4.249 127.047 122.820 -0.037 0.000 2.384 147 A HA 0.823 5.145 4.320 0.003 0.000 0.312 147 A C -1.357 176.136 177.584 -0.150 0.000 1.113 147 A CA -0.473 51.488 52.037 -0.126 0.000 0.779 147 A CB 1.835 20.827 19.000 -0.013 0.000 1.307 147 A HN 0.796 nan 8.150 nan 0.000 0.436 148 C N 0.478 119.612 119.300 -0.277 0.000 2.888 148 C HA 0.738 5.199 4.460 0.003 0.000 0.308 148 C C -0.962 173.955 174.990 -0.121 0.000 1.213 148 C CA -0.361 58.570 59.018 -0.144 0.000 1.461 148 C CB 1.109 28.781 27.740 -0.113 0.000 1.934 148 C HN 0.929 nan 8.230 nan 0.000 0.474 149 E N 2.011 122.230 120.200 0.032 0.000 2.277 149 E HA 0.754 5.106 4.350 0.003 0.000 0.266 149 E C -0.833 175.766 176.600 -0.000 0.000 0.901 149 E CA -0.539 55.913 56.400 0.086 0.000 0.782 149 E CB 2.209 32.048 29.700 0.232 0.000 1.228 149 E HN 0.884 nan 8.360 nan 0.000 0.424 150 A N 1.107 123.882 122.820 -0.074 0.000 2.539 150 A HA 0.694 5.016 4.320 0.003 0.000 0.296 150 A C -0.947 176.622 177.584 -0.024 0.000 1.073 150 A CA -0.711 51.302 52.037 -0.040 0.000 0.700 150 A CB 1.464 20.434 19.000 -0.050 0.000 1.296 150 A HN 0.368 nan 8.150 nan 0.000 0.405 151 V N -1.953 117.976 119.914 0.026 0.000 2.914 151 V HA 1.024 5.145 4.120 0.003 0.000 0.314 151 V C -0.111 175.994 176.094 0.019 0.000 1.084 151 V CA -0.335 61.996 62.300 0.051 0.000 0.963 151 V CB 1.206 33.080 31.823 0.085 0.000 1.025 151 V HN 2.257 nan 8.190 nan 0.000 0.432 152 A N 3.135 125.967 122.820 0.020 0.000 2.515 152 A HA 0.910 5.231 4.320 0.003 0.000 0.298 152 A C -1.535 176.058 177.584 0.015 0.000 1.059 152 A CA -0.650 51.389 52.037 0.002 0.000 0.698 152 A CB 1.905 20.895 19.000 -0.017 0.000 1.289 152 A HN 1.619 nan 8.150 nan 0.000 0.404 153 L N 1.958 123.191 121.223 0.018 0.000 2.356 153 L HA 0.742 5.083 4.340 0.003 0.000 0.277 153 L C -1.353 175.551 176.870 0.057 0.000 0.996 153 L CA -0.249 54.612 54.840 0.034 0.000 0.822 153 L CB 1.196 43.276 42.059 0.036 0.000 1.256 153 L HN 0.658 nan 8.230 nan 0.000 0.413 154 L N 5.645 126.909 121.223 0.068 0.000 2.334 154 L HA 0.644 4.985 4.340 0.003 0.000 0.273 154 L C -0.192 176.781 176.870 0.172 0.000 1.013 154 L CA -0.767 54.153 54.840 0.134 0.000 0.816 154 L CB 1.929 44.018 42.059 0.049 0.000 1.278 154 L HN 0.681 nan 8.230 nan 0.000 0.431 155 M N 1.291 121.024 119.600 0.222 0.000 2.456 155 M HA 0.601 5.083 4.480 0.003 0.000 0.324 155 M C -0.980 175.457 176.300 0.228 0.000 1.124 155 M CA -0.778 54.639 55.300 0.194 0.000 0.959 155 M CB 2.435 35.111 32.600 0.127 0.000 1.692 155 M HN 0.452 nan 8.290 nan 0.000 0.444 156 K N 0.000 120.498 120.400 0.164 0.000 2.780 156 K HA 0.000 4.322 4.320 0.003 0.000 0.191 156 K CA 0.000 56.303 56.287 0.027 0.000 0.838 156 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543