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 1h47_1_E DATA FIRST_RESID -1 DATA SEQUENCE LEMRIGHGFD VHAFGGEGPI IIGGVRIPYE KGLLAHSDGD VALHALTDAL DATA SEQUENCE LGAAALGDIG KLFPDTDPAF KGADSRELLR EAWRRIQAKG YTLGNVDVTI DATA SEQUENCE IAQAPKMLPH IPQMRVFIAE DLGCHMDDVN VKATTTEKLG FTGRGEGIAC DATA SEQUENCE EAVALLIK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.880 176.870 0.017 0.000 1.165 -1 L CA 0.000 54.846 54.840 0.010 0.000 0.813 -1 L CB 0.000 42.059 42.059 0.001 0.000 0.961 0 E N 1.382 121.597 120.200 0.025 0.000 2.272 0 E HA 0.735 5.085 4.350 0.001 0.000 0.269 0 E C -1.456 175.182 176.600 0.064 0.000 0.877 0 E CA -0.709 55.714 56.400 0.039 0.000 0.755 0 E CB 2.140 31.861 29.700 0.035 0.000 1.192 0 E HN 0.282 nan 8.360 nan 0.000 0.422 1 M N 2.809 122.450 119.600 0.067 0.000 2.602 1 M HA 0.565 5.046 4.480 0.001 0.000 0.312 1 M C -0.622 175.728 176.300 0.083 0.000 1.181 1 M CA -0.768 54.581 55.300 0.081 0.000 0.910 1 M CB 2.525 35.160 32.600 0.059 0.000 1.723 1 M HN 0.451 nan 8.290 nan 0.000 0.459 2 R N 1.500 122.051 120.500 0.085 0.000 2.621 2 R HA 0.603 4.944 4.340 0.001 0.000 0.284 2 R C -1.455 174.860 176.300 0.025 0.000 0.998 2 R CA -0.791 55.344 56.100 0.058 0.000 0.895 2 R CB 2.738 33.079 30.300 0.068 0.000 1.195 2 R HN 0.593 nan 8.270 nan 0.000 0.450 3 I N 1.398 121.978 120.570 0.018 0.000 2.498 3 I HA 0.649 4.820 4.170 0.001 0.000 0.301 3 I C -0.267 175.856 176.117 0.012 0.000 0.984 3 I CA 0.012 61.323 61.300 0.018 0.000 1.204 3 I CB 1.837 39.851 38.000 0.024 0.000 1.362 3 I HN 0.803 nan 8.210 nan 0.000 0.471 4 G N 5.343 114.157 108.800 0.024 0.000 2.690 4 G HA2 0.391 4.351 3.960 0.001 0.000 0.293 4 G HA3 0.391 4.351 3.960 0.001 0.000 0.293 4 G C -1.919 173.037 174.900 0.094 0.000 1.399 4 G CA -0.353 44.770 45.100 0.039 0.000 0.890 4 G HN 0.756 nan 8.290 nan 0.000 0.485 5 H N -0.458 118.611 119.070 -0.001 0.000 2.771 5 H HA 0.699 5.255 4.556 0.001 0.000 0.361 5 H C -0.781 174.566 175.328 0.033 0.000 1.108 5 H CA -0.307 55.752 56.048 0.018 0.000 1.201 5 H CB 2.093 31.866 29.762 0.017 0.000 1.681 5 H HN 0.892 nan 8.280 nan 0.000 0.534 6 G N 2.730 111.153 108.800 -0.628 0.000 2.563 6 G HA2 0.491 4.452 3.960 0.001 0.000 0.302 6 G HA3 0.491 4.452 3.960 0.001 0.000 0.302 6 G C -2.247 172.402 174.900 -0.419 0.000 1.301 6 G CA -0.607 44.262 45.100 -0.386 0.000 0.965 6 G HN 0.391 nan 8.290 nan 0.000 0.480 7 F N 1.078 120.874 119.950 -0.258 0.000 2.588 7 F HA 0.653 5.181 4.527 0.001 0.000 0.314 7 F C -1.779 174.013 175.800 -0.013 0.000 1.134 7 F CA -0.924 57.013 58.000 -0.105 0.000 0.961 7 F CB 2.648 41.660 39.000 0.020 0.000 1.239 7 F HN 0.506 nan 8.300 nan 0.000 0.448 8 D N 3.534 123.478 120.400 -0.759 0.000 2.661 8 D HA 0.746 5.387 4.640 0.001 0.000 0.228 8 D C -1.853 173.989 176.300 -0.764 0.000 1.183 8 D CA -0.223 53.434 54.000 -0.572 0.000 0.844 8 D CB 2.833 43.545 40.800 -0.147 0.000 1.555 8 D HN 0.368 nan 8.370 nan 0.000 0.453 9 V N 3.051 122.581 119.914 -0.640 0.000 2.808 9 V HA 0.502 4.623 4.120 0.001 0.000 0.308 9 V C -0.884 174.830 176.094 -0.633 0.000 1.099 9 V CA -0.731 61.280 62.300 -0.482 0.000 0.920 9 V CB 2.182 33.797 31.823 -0.346 0.000 1.014 9 V HN 0.619 nan 8.190 nan 0.000 0.425 10 H N 1.578 120.502 119.070 -0.244 0.000 2.821 10 H HA 0.752 5.309 4.556 0.001 0.000 0.373 10 H C -0.117 175.043 175.328 -0.280 0.000 1.165 10 H CA -0.313 55.590 56.048 -0.242 0.000 1.154 10 H CB 2.449 32.078 29.762 -0.220 0.000 1.765 10 H HN 0.825 nan 8.280 nan 0.000 0.549 11 A N 2.025 124.794 122.820 -0.085 0.000 2.316 11 A HA 0.438 4.759 4.320 0.001 0.000 0.284 11 A C -0.598 176.943 177.584 -0.071 0.000 1.115 11 A CA -0.400 51.565 52.037 -0.121 0.000 0.812 11 A CB -0.030 18.933 19.000 -0.061 0.000 1.064 11 A HN 0.386 nan 8.150 nan 0.000 0.489 12 F N 1.023 121.021 119.950 0.079 0.000 2.518 12 F HA 0.485 5.012 4.527 0.001 0.000 0.359 12 F C 1.230 177.060 175.800 0.050 0.000 1.118 12 F CA 1.123 59.176 58.000 0.088 0.000 1.287 12 F CB 0.842 39.925 39.000 0.138 0.000 1.132 12 F HN 0.819 nan 8.300 nan 0.000 0.587 13 G N 0.007 108.962 108.800 0.258 0.000 2.368 13 G HA2 0.559 4.520 3.960 0.001 0.000 0.293 13 G HA3 0.559 4.520 3.960 0.001 0.000 0.293 13 G C -0.454 174.500 174.900 0.090 0.000 1.467 13 G CA 0.234 45.413 45.100 0.131 0.000 0.804 13 G HN 1.222 nan 8.290 nan 0.000 0.535 14 G N -0.302 108.526 108.800 0.046 0.000 2.539 14 G HA2 0.167 4.128 3.960 0.001 0.000 0.256 14 G HA3 0.167 4.128 3.960 0.001 0.000 0.256 14 G C -0.183 174.726 174.900 0.016 0.000 1.233 14 G CA 0.517 45.633 45.100 0.025 0.000 0.936 14 G HN 1.387 nan 8.290 nan 0.000 0.571 15 E N 0.400 120.607 120.200 0.012 0.000 2.277 15 E HA 0.571 4.922 4.350 0.001 0.000 0.266 15 E C 0.711 177.322 176.600 0.019 0.000 0.901 15 E CA -0.348 56.051 56.400 -0.002 0.000 0.782 15 E CB 1.240 30.933 29.700 -0.011 0.000 1.228 15 E HN 1.194 nan 8.360 nan 0.000 0.424 16 G N 1.958 110.765 108.800 0.012 0.000 2.732 16 G HA2 0.242 4.203 3.960 0.001 0.000 0.244 16 G HA3 0.242 4.203 3.960 0.001 0.000 0.244 16 G C -1.969 172.948 174.900 0.028 0.000 1.226 16 G CA -0.453 44.672 45.100 0.042 0.000 0.860 16 G HN 0.364 nan 8.290 nan 0.000 0.583 17 P HA 0.421 nan 4.420 nan 0.000 0.281 17 P C -0.061 177.274 177.300 0.058 0.000 1.281 17 P CA -0.611 62.520 63.100 0.052 0.000 0.811 17 P CB 1.146 32.864 31.700 0.030 0.000 1.154 18 I N -2.269 118.344 120.570 0.072 0.000 2.577 18 I HA 0.531 4.702 4.170 0.001 0.000 0.300 18 I C -0.255 175.862 176.117 0.001 0.000 0.990 18 I CA -1.036 60.298 61.300 0.056 0.000 1.283 18 I CB 0.681 38.746 38.000 0.108 0.000 1.411 18 I HN 0.063 nan 8.210 nan 0.000 0.515 19 I N 5.746 126.308 120.570 -0.013 0.000 2.362 19 I HA 0.432 4.602 4.170 0.001 0.000 0.289 19 I C -0.577 175.529 176.117 -0.019 0.000 0.994 19 I CA -0.344 60.945 61.300 -0.019 0.000 1.158 19 I CB 1.394 39.378 38.000 -0.026 0.000 1.315 19 I HN 0.393 nan 8.210 nan 0.000 0.451 20 I N 4.956 125.521 120.570 -0.009 0.000 2.499 20 I HA 0.319 4.490 4.170 0.001 0.000 0.288 20 I C 0.923 177.063 176.117 0.039 0.000 1.048 20 I CA -0.655 60.645 61.300 0.000 0.000 1.062 20 I CB 1.291 39.277 38.000 -0.023 0.000 1.238 20 I HN 0.816 nan 8.210 nan 0.000 0.426 21 G N 4.449 113.278 108.800 0.049 0.000 2.379 21 G HA2 -0.111 3.849 3.960 0.001 0.000 0.297 21 G HA3 -0.111 3.849 3.960 0.001 0.000 0.297 21 G C 1.084 176.095 174.900 0.185 0.000 1.004 21 G CA 1.039 46.193 45.100 0.090 0.000 0.921 21 G HN 1.777 nan 8.290 nan 0.000 0.511 22 G N -3.395 105.479 108.800 0.123 0.000 2.162 22 G HA2 -0.043 3.917 3.960 0.001 0.000 0.260 22 G HA3 -0.043 3.917 3.960 0.001 0.000 0.260 22 G C 0.343 175.372 174.900 0.216 0.000 0.976 22 G CA 0.649 45.807 45.100 0.096 0.000 0.655 22 G HN 1.672 nan 8.290 nan 0.000 0.533 23 V N 0.851 120.905 119.914 0.233 0.000 2.459 23 V HA 0.520 4.641 4.120 0.001 0.000 0.295 23 V C 0.787 176.921 176.094 0.066 0.000 1.029 23 V CA -0.958 61.477 62.300 0.224 0.000 0.874 23 V CB 1.651 33.584 31.823 0.184 0.000 0.985 23 V HN 0.337 nan 8.190 nan 0.000 0.438 24 R N 4.519 125.056 120.500 0.062 0.000 2.267 24 R HA 0.542 4.883 4.340 0.001 0.000 0.319 24 R C -0.848 175.415 176.300 -0.061 0.000 1.067 24 R CA -0.075 56.028 56.100 0.006 0.000 0.936 24 R CB 0.616 30.932 30.300 0.028 0.000 1.006 24 R HN 0.597 nan 8.270 nan 0.000 0.452 25 I N 5.612 126.105 120.570 -0.128 0.000 2.382 25 I HA 0.268 4.439 4.170 0.001 0.000 0.286 25 I C -2.144 173.937 176.117 -0.059 0.000 1.002 25 I CA -2.745 58.407 61.300 -0.248 0.000 1.135 25 I CB 2.027 39.772 38.000 -0.425 0.000 1.288 25 I HN 0.261 nan 8.210 nan 0.000 0.448 26 P HA -0.033 nan 4.420 nan 0.000 0.260 26 P C -1.337 176.055 177.300 0.153 0.000 1.172 26 P CA 0.676 63.818 63.100 0.070 0.000 0.760 26 P CB 0.128 31.872 31.700 0.073 0.000 0.773 27 Y N 1.821 122.093 120.300 -0.047 0.000 2.609 27 Y HA 0.186 4.737 4.550 0.001 0.000 0.336 27 Y C 1.069 176.915 175.900 -0.091 0.000 1.129 27 Y CA -0.994 57.058 58.100 -0.080 0.000 1.040 27 Y CB 1.435 39.832 38.460 -0.106 0.000 1.310 27 Y HN 0.198 nan 8.280 nan 0.000 0.460 28 E N 1.269 121.073 120.200 -0.659 0.000 2.153 28 E HA -0.059 4.292 4.350 0.001 0.000 0.194 28 E C -0.421 175.947 176.600 -0.386 0.000 0.988 28 E CA 1.469 57.557 56.400 -0.520 0.000 0.811 28 E CB 0.011 29.321 29.700 -0.649 0.000 0.746 28 E HN 0.420 nan 8.360 nan 0.000 0.466 29 K N -1.024 119.107 120.400 -0.448 0.000 2.350 29 K HA 0.620 4.940 4.320 0.001 0.000 0.241 29 K C 0.255 176.916 176.600 0.103 0.000 0.994 29 K CA -0.501 55.702 56.287 -0.140 0.000 0.839 29 K CB 2.171 34.569 32.500 -0.171 0.000 1.244 29 K HN 0.069 nan 8.250 nan 0.000 0.443 30 G N 0.527 109.410 108.800 0.138 0.000 2.532 30 G HA2 0.517 4.478 3.960 0.001 0.000 0.291 30 G HA3 0.517 4.478 3.960 0.001 0.000 0.291 30 G C -0.940 174.130 174.900 0.284 0.000 1.349 30 G CA -0.757 44.450 45.100 0.178 0.000 1.038 30 G HN 0.335 nan 8.290 nan 0.000 0.518 31 L N 0.465 121.777 121.223 0.148 0.000 2.298 31 L HA 0.347 4.688 4.340 0.001 0.000 0.284 31 L C -0.262 176.584 176.870 -0.042 0.000 1.013 31 L CA -0.551 54.326 54.840 0.062 0.000 0.824 31 L CB 1.688 43.720 42.059 -0.044 0.000 1.221 31 L HN 0.253 nan 8.230 nan 0.000 0.418 32 L N 4.285 125.502 121.223 -0.010 0.000 2.477 32 L HA 0.441 4.782 4.340 0.001 0.000 0.272 32 L C 0.338 177.157 176.870 -0.085 0.000 1.157 32 L CA 0.246 55.069 54.840 -0.028 0.000 0.889 32 L CB 0.457 42.523 42.059 0.013 0.000 1.158 32 L HN 0.762 nan 8.230 nan 0.000 0.473 33 A N 0.840 123.582 122.820 -0.130 0.000 2.597 33 A HA 0.544 4.865 4.320 0.001 0.000 0.292 33 A C 0.313 177.838 177.584 -0.099 0.000 1.057 33 A CA 0.077 52.012 52.037 -0.170 0.000 0.674 33 A CB 0.382 19.032 19.000 -0.584 0.000 1.278 33 A HN 0.800 nan 8.150 nan 0.000 0.416 34 H N 0.138 119.179 119.070 -0.048 0.000 2.423 34 H HA 0.243 4.800 4.556 0.001 0.000 0.297 34 H C 1.575 176.875 175.328 -0.047 0.000 1.075 34 H CA 2.574 58.606 56.048 -0.027 0.000 1.342 34 H CB -0.331 29.436 29.762 0.008 0.000 1.395 34 H HN 1.503 nan 8.280 nan 0.000 0.530 35 S N 0.515 116.166 115.700 -0.081 0.000 2.646 35 S HA 0.173 4.643 4.470 0.001 0.000 0.273 35 S C 1.040 175.559 174.600 -0.135 0.000 1.168 35 S CA 0.104 58.250 58.200 -0.091 0.000 1.013 35 S CB 0.933 64.086 63.200 -0.079 0.000 1.098 35 S HN 0.636 nan 8.310 nan 0.000 0.544 36 D N -1.100 119.229 120.400 -0.119 0.000 2.392 36 D HA 0.124 4.764 4.640 0.001 0.000 0.228 36 D C 1.325 177.514 176.300 -0.186 0.000 1.003 36 D CA 0.839 54.766 54.000 -0.122 0.000 0.917 36 D CB -1.083 39.667 40.800 -0.084 0.000 0.890 36 D HN 1.252 nan 8.370 nan 0.000 0.532 37 G N 0.287 108.894 108.800 -0.323 0.000 2.136 37 G HA2 -0.277 3.684 3.960 0.001 0.000 0.242 37 G HA3 -0.277 3.684 3.960 0.001 0.000 0.242 37 G C -0.196 174.513 174.900 -0.319 0.000 0.989 37 G CA 0.086 44.842 45.100 -0.573 0.000 0.682 37 G HN 0.515 nan 8.290 nan 0.000 0.522 38 D N 0.604 120.916 120.400 -0.148 0.000 2.416 38 D HA 0.340 4.981 4.640 0.001 0.000 0.240 38 D C 1.487 177.811 176.300 0.040 0.000 1.250 38 D CA 0.363 54.342 54.000 -0.036 0.000 0.967 38 D CB 0.959 41.752 40.800 -0.012 0.000 1.059 38 D HN 0.101 nan 8.370 nan 0.000 0.512 39 V N 4.322 124.266 119.914 0.050 0.000 2.548 39 V HA -0.168 3.953 4.120 0.001 0.000 0.249 39 V C 2.048 178.161 176.094 0.033 0.000 1.055 39 V CA 2.159 64.499 62.300 0.067 0.000 1.065 39 V CB -0.056 31.779 31.823 0.021 0.000 0.681 39 V HN 0.613 nan 8.190 nan 0.000 0.462 40 A N -0.277 122.555 122.820 0.020 0.000 1.872 40 A HA -0.062 4.259 4.320 0.001 0.000 0.214 40 A C 2.083 179.682 177.584 0.024 0.000 1.187 40 A CA 1.784 53.828 52.037 0.012 0.000 0.614 40 A CB -0.487 18.519 19.000 0.010 0.000 0.826 40 A HN 0.537 nan 8.150 nan 0.000 0.442 41 L N -1.693 119.555 121.223 0.041 0.000 2.217 41 L HA -0.128 4.213 4.340 0.001 0.000 0.211 41 L C 2.558 179.462 176.870 0.056 0.000 1.107 41 L CA 1.433 56.295 54.840 0.036 0.000 0.783 41 L CB -0.680 41.398 42.059 0.030 0.000 0.919 41 L HN 0.538 nan 8.230 nan 0.000 0.442 42 H N 0.397 119.460 119.070 -0.012 0.000 2.293 42 H HA -0.133 4.424 4.556 0.001 0.000 0.300 42 H C 2.238 177.544 175.328 -0.037 0.000 1.082 42 H CA 1.805 57.849 56.048 -0.006 0.000 1.308 42 H CB 0.077 29.849 29.762 0.016 0.000 1.375 42 H HN 0.262 nan 8.280 nan 0.000 0.495 43 A N 0.334 123.170 122.820 0.026 0.000 1.883 43 A HA -0.152 4.169 4.320 0.001 0.000 0.217 43 A C 2.406 179.939 177.584 -0.084 0.000 1.186 43 A CA 1.710 53.708 52.037 -0.065 0.000 0.624 43 A CB -1.008 17.948 19.000 -0.072 0.000 0.822 43 A HN 0.480 nan 8.150 nan 0.000 0.444 44 L N -0.291 120.900 121.223 -0.055 0.000 2.046 44 L HA -0.124 4.216 4.340 0.001 0.000 0.208 44 L C 2.426 179.258 176.870 -0.064 0.000 1.077 44 L CA 2.846 57.650 54.840 -0.059 0.000 0.747 44 L CB -0.977 41.052 42.059 -0.049 0.000 0.896 44 L HN 0.362 nan 8.230 nan 0.000 0.432 45 T N -0.487 114.029 114.554 -0.064 0.000 2.746 45 T HA -0.166 4.185 4.350 0.001 0.000 0.267 45 T C 1.516 176.168 174.700 -0.080 0.000 1.039 45 T CA 1.543 63.609 62.100 -0.056 0.000 1.142 45 T CB -0.385 68.449 68.868 -0.056 0.000 0.866 45 T HN 0.404 nan 8.240 nan 0.000 0.444 46 D N 1.234 121.555 120.400 -0.131 0.000 2.117 46 D HA -0.020 4.621 4.640 0.001 0.000 0.197 46 D C 2.371 178.624 176.300 -0.077 0.000 0.987 46 D CA 1.254 55.185 54.000 -0.115 0.000 0.829 46 D CB -0.482 40.242 40.800 -0.127 0.000 0.961 46 D HN 0.391 nan 8.370 nan 0.000 0.460 47 A N 0.498 123.268 122.820 -0.084 0.000 1.908 47 A HA -0.137 4.184 4.320 0.001 0.000 0.218 47 A C 2.405 179.968 177.584 -0.035 0.000 1.181 47 A CA 1.010 53.012 52.037 -0.058 0.000 0.627 47 A CB -0.729 18.232 19.000 -0.065 0.000 0.818 47 A HN 0.215 nan 8.150 nan 0.000 0.445 48 L N -0.839 120.367 121.223 -0.029 0.000 2.072 48 L HA -0.108 4.233 4.340 0.001 0.000 0.205 48 L C 2.533 179.391 176.870 -0.021 0.000 1.079 48 L CA 0.829 55.672 54.840 0.006 0.000 0.752 48 L CB -0.448 41.650 42.059 0.065 0.000 0.906 48 L HN 0.353 nan 8.230 nan 0.000 0.436 49 L N -0.562 120.642 121.223 -0.032 0.000 2.046 49 L HA -0.133 4.207 4.340 0.001 0.000 0.208 49 L C 2.682 179.506 176.870 -0.076 0.000 1.077 49 L CA 1.333 56.135 54.840 -0.063 0.000 0.747 49 L CB -1.203 40.813 42.059 -0.072 0.000 0.896 49 L HN 0.334 nan 8.230 nan 0.000 0.432 50 G N -0.186 108.582 108.800 -0.055 0.000 2.446 50 G HA2 -0.308 3.653 3.960 0.001 0.000 0.217 50 G HA3 -0.308 3.653 3.960 0.001 0.000 0.217 50 G C 1.763 176.627 174.900 -0.059 0.000 1.168 50 G CA 0.891 45.968 45.100 -0.038 0.000 0.771 50 G HN 0.477 nan 8.290 nan 0.000 0.551 51 A N 0.856 123.627 122.820 -0.082 0.000 1.978 51 A HA 0.278 4.598 4.320 0.001 0.000 0.220 51 A C 2.622 180.054 177.584 -0.253 0.000 1.170 51 A CA 2.208 54.169 52.037 -0.126 0.000 0.636 51 A CB -0.500 18.428 19.000 -0.120 0.000 0.810 51 A HN 0.891 nan 8.150 nan 0.000 0.448 52 A N -1.748 120.887 122.820 -0.308 0.000 2.218 52 A HA 0.504 4.825 4.320 0.001 0.000 0.209 52 A C 1.420 178.915 177.584 -0.148 0.000 1.168 52 A CA 1.085 52.862 52.037 -0.433 0.000 0.804 52 A CB -0.851 17.933 19.000 -0.361 0.000 0.834 52 A HN 2.008 nan 8.150 nan 0.000 0.482 53 A N -1.202 121.563 122.820 -0.092 0.000 2.687 53 A HA -0.158 4.163 4.320 0.001 0.000 0.299 53 A C 0.604 178.167 177.584 -0.035 0.000 1.497 53 A CA 1.231 53.245 52.037 -0.038 0.000 0.751 53 A CB -2.223 16.775 19.000 -0.003 0.000 1.048 53 A HN 0.672 nan 8.150 nan 0.000 0.464 54 L N -1.413 119.775 121.223 -0.057 0.000 2.857 54 L HA 0.482 4.823 4.340 0.001 0.000 0.249 54 L C 1.737 178.563 176.870 -0.074 0.000 1.172 54 L CA 0.487 55.289 54.840 -0.064 0.000 0.980 54 L CB -0.024 41.988 42.059 -0.079 0.000 1.299 54 L HN 1.404 nan 8.230 nan 0.000 0.535 55 G N 1.568 110.334 108.800 -0.057 0.000 3.226 55 G HA2 -0.285 3.675 3.960 0.001 0.000 0.270 55 G HA3 -0.285 3.675 3.960 0.001 0.000 0.270 55 G C -0.573 174.295 174.900 -0.053 0.000 1.592 55 G CA 0.186 45.257 45.100 -0.049 0.000 1.055 55 G HN 0.481 nan 8.290 nan 0.000 0.582 56 D N -0.986 119.371 120.400 -0.072 0.000 2.713 56 D HA 0.490 5.131 4.640 0.001 0.000 0.306 56 D C 1.120 177.357 176.300 -0.104 0.000 1.299 56 D CA 0.005 53.957 54.000 -0.080 0.000 0.823 56 D CB -0.230 40.542 40.800 -0.048 0.000 1.353 56 D HN 1.058 nan 8.370 nan 0.000 0.447 57 I N -0.578 119.926 120.570 -0.110 0.000 2.248 57 I HA 0.051 4.222 4.170 0.001 0.000 0.248 57 I C 2.367 178.512 176.117 0.046 0.000 1.107 57 I CA 1.975 63.261 61.300 -0.025 0.000 1.373 57 I CB -1.300 36.652 38.000 -0.080 0.000 1.055 57 I HN 0.586 nan 8.210 nan 0.000 0.418 58 G N 0.502 109.324 108.800 0.036 0.000 2.422 58 G HA2 -0.269 3.692 3.960 0.001 0.000 0.218 58 G HA3 -0.269 3.692 3.960 0.001 0.000 0.218 58 G C 1.741 176.648 174.900 0.011 0.000 1.146 58 G CA 0.923 46.063 45.100 0.066 0.000 0.769 58 G HN 0.480 nan 8.290 nan 0.000 0.547 59 K N -0.514 119.857 120.400 -0.047 0.000 2.057 59 K HA 0.057 4.377 4.320 0.001 0.000 0.206 59 K C 2.385 178.882 176.600 -0.171 0.000 1.050 59 K CA 0.692 56.930 56.287 -0.082 0.000 0.935 59 K CB -0.177 32.273 32.500 -0.084 0.000 0.715 59 K HN 0.233 nan 8.250 nan 0.000 0.439 60 L N -0.116 120.904 121.223 -0.338 0.000 2.156 60 L HA -0.026 4.315 4.340 0.001 0.000 0.208 60 L C 0.279 176.704 176.870 -0.742 0.000 1.095 60 L CA 1.214 55.639 54.840 -0.692 0.000 0.770 60 L CB 0.123 41.465 42.059 -1.193 0.000 0.914 60 L HN 0.056 nan 8.230 nan 0.000 0.439 61 F N -0.678 119.249 119.950 -0.038 0.000 2.531 61 F HA 0.402 4.930 4.527 0.001 0.000 0.333 61 F C -2.094 173.731 175.800 0.043 0.000 1.292 61 F CA -3.120 54.885 58.000 0.007 0.000 1.184 61 F CB -0.625 38.358 39.000 -0.027 0.000 1.426 61 F HN -0.174 nan 8.300 nan 0.000 0.559 62 P HA -0.056 nan 4.420 nan 0.000 0.269 62 P C 1.199 178.576 177.300 0.128 0.000 1.217 62 P CA 0.142 63.310 63.100 0.113 0.000 0.783 62 P CB 1.057 32.803 31.700 0.076 0.000 0.898 63 D N 0.403 120.859 120.400 0.093 0.000 2.116 63 D HA -0.177 4.463 4.640 0.001 0.000 0.193 63 D C 1.046 177.390 176.300 0.073 0.000 0.998 63 D CA 1.642 55.690 54.000 0.079 0.000 0.836 63 D CB 0.070 40.905 40.800 0.058 0.000 0.951 63 D HN 0.290 nan 8.370 nan 0.000 0.449 64 T N -0.044 114.550 114.554 0.066 0.000 3.163 64 T HA -0.003 4.348 4.350 0.001 0.000 0.252 64 T C -0.242 174.498 174.700 0.066 0.000 1.056 64 T CA -0.438 61.696 62.100 0.056 0.000 0.947 64 T CB -0.185 68.708 68.868 0.041 0.000 1.016 64 T HN 0.001 nan 8.240 nan 0.000 0.554 65 D N 2.257 122.715 120.400 0.096 0.000 2.347 65 D HA 0.218 4.859 4.640 0.001 0.000 0.235 65 D C -1.107 175.260 176.300 0.111 0.000 1.149 65 D CA -2.184 51.885 54.000 0.115 0.000 0.850 65 D CB 1.962 42.865 40.800 0.172 0.000 1.061 65 D HN 0.143 nan 8.370 nan 0.000 0.487 66 P HA -0.090 nan 4.420 nan 0.000 0.221 66 P C 1.137 178.446 177.300 0.014 0.000 1.150 66 P CA 0.501 63.622 63.100 0.036 0.000 0.800 66 P CB 0.255 31.961 31.700 0.011 0.000 0.787 67 A N 0.110 122.942 122.820 0.019 0.000 1.884 67 A HA -0.195 4.126 4.320 0.001 0.000 0.219 67 A C 1.685 179.076 177.584 -0.323 0.000 1.197 67 A CA 1.755 53.707 52.037 -0.141 0.000 0.637 67 A CB -1.678 17.276 19.000 -0.076 0.000 0.827 67 A HN 0.214 nan 8.150 nan 0.000 0.450 68 F N -0.157 119.817 119.950 0.040 0.000 2.639 68 F HA 0.308 4.835 4.527 0.001 0.000 0.302 68 F C 1.340 177.093 175.800 -0.078 0.000 1.097 68 F CA 0.405 58.370 58.000 -0.057 0.000 1.294 68 F CB -0.156 38.737 39.000 -0.178 0.000 1.027 68 F HN 0.179 nan 8.300 nan 0.000 0.550 69 K N 0.689 121.134 120.400 0.074 0.000 2.472 69 K HA 0.431 4.752 4.320 0.001 0.000 0.280 69 K C 1.369 177.969 176.600 0.001 0.000 1.028 69 K CA 0.453 56.762 56.287 0.036 0.000 1.045 69 K CB -0.813 31.702 32.500 0.025 0.000 0.902 69 K HN 0.733 nan 8.250 nan 0.000 0.478 70 G N 0.071 108.869 108.800 -0.005 0.000 2.253 70 G HA2 0.066 4.027 3.960 0.001 0.000 0.251 70 G HA3 0.066 4.027 3.960 0.001 0.000 0.251 70 G C 0.722 175.607 174.900 -0.025 0.000 0.998 70 G CA 0.537 45.626 45.100 -0.020 0.000 0.621 70 G HN 2.153 nan 8.290 nan 0.000 0.524 71 A N 1.131 123.941 122.820 -0.015 0.000 2.511 71 A HA 0.492 4.813 4.320 0.001 0.000 0.242 71 A C 0.764 178.322 177.584 -0.043 0.000 1.069 71 A CA 0.863 52.892 52.037 -0.013 0.000 0.763 71 A CB 0.070 19.101 19.000 0.051 0.000 1.001 71 A HN 1.081 nan 8.150 nan 0.000 0.498 72 D N 1.686 122.059 120.400 -0.045 0.000 2.371 72 D HA 0.178 4.819 4.640 0.001 0.000 0.242 72 D C 0.853 177.115 176.300 -0.064 0.000 1.218 72 D CA 0.195 54.161 54.000 -0.057 0.000 0.945 72 D CB 0.352 41.115 40.800 -0.061 0.000 1.137 72 D HN 0.181 nan 8.370 nan 0.000 0.464 73 S N -0.677 114.990 115.700 -0.055 0.000 2.453 73 S HA -0.057 4.414 4.470 0.001 0.000 0.231 73 S C 1.747 176.323 174.600 -0.039 0.000 1.005 73 S CA 0.363 58.542 58.200 -0.036 0.000 0.949 73 S CB -0.192 63.009 63.200 0.000 0.000 0.774 73 S HN 0.409 nan 8.310 nan 0.000 0.510 74 R N 1.111 121.579 120.500 -0.053 0.000 2.115 74 R HA -0.003 4.338 4.340 0.001 0.000 0.226 74 R C 2.113 178.397 176.300 -0.027 0.000 1.100 74 R CA 1.021 57.091 56.100 -0.050 0.000 0.980 74 R CB -0.142 30.100 30.300 -0.097 0.000 0.875 74 R HN 0.509 nan 8.270 nan 0.000 0.445 75 E N 0.700 120.881 120.200 -0.032 0.000 2.072 75 E HA -0.145 4.205 4.350 0.001 0.000 0.191 75 E C 2.028 178.609 176.600 -0.032 0.000 0.985 75 E CA 0.946 57.349 56.400 0.004 0.000 0.801 75 E CB -0.027 29.690 29.700 0.028 0.000 0.750 75 E HN 0.261 nan 8.360 nan 0.000 0.452 76 L N 0.609 121.745 121.223 -0.145 0.000 2.056 76 L HA -0.176 4.165 4.340 0.001 0.000 0.207 76 L C 2.567 179.424 176.870 -0.023 0.000 1.078 76 L CA 0.388 55.042 54.840 -0.310 0.000 0.749 76 L CB -0.399 41.410 42.059 -0.416 0.000 0.901 76 L HN 0.202 nan 8.230 nan 0.000 0.433 77 L N 0.222 121.451 121.223 0.009 0.000 2.012 77 L HA -0.217 4.124 4.340 0.001 0.000 0.210 77 L C 2.702 179.646 176.870 0.123 0.000 1.073 77 L CA 1.819 56.693 54.840 0.058 0.000 0.748 77 L CB -0.559 41.508 42.059 0.015 0.000 0.891 77 L HN 0.096 nan 8.230 nan 0.000 0.431 78 R N -0.796 119.770 120.500 0.110 0.000 2.148 78 R HA -0.164 4.177 4.340 0.001 0.000 0.227 78 R C 2.148 178.573 176.300 0.207 0.000 1.103 78 R CA 1.214 57.422 56.100 0.180 0.000 0.983 78 R CB -0.213 30.166 30.300 0.130 0.000 0.874 78 R HN 0.449 nan 8.270 nan 0.000 0.451 79 E N 1.013 121.307 120.200 0.158 0.000 2.076 79 E HA -0.038 4.313 4.350 0.001 0.000 0.190 79 E C 1.793 178.479 176.600 0.144 0.000 0.979 79 E CA 1.310 57.802 56.400 0.154 0.000 0.807 79 E CB -0.099 29.653 29.700 0.085 0.000 0.761 79 E HN 0.232 nan 8.360 nan 0.000 0.454 80 A N 1.318 124.250 122.820 0.187 0.000 1.883 80 A HA -0.197 4.124 4.320 0.001 0.000 0.217 80 A C 2.295 179.972 177.584 0.155 0.000 1.186 80 A CA 1.525 53.631 52.037 0.115 0.000 0.624 80 A CB -1.516 17.565 19.000 0.136 0.000 0.822 80 A HN 0.695 nan 8.150 nan 0.000 0.444 81 W N 0.702 122.008 121.300 0.010 0.000 2.358 81 W HA -0.203 4.458 4.660 0.001 0.000 0.303 81 W C 2.424 178.957 176.519 0.024 0.000 1.208 81 W CA 1.726 59.078 57.345 0.011 0.000 1.274 81 W CB -0.182 29.288 29.460 0.018 0.000 1.138 81 W HN 0.425 nan 8.180 nan 0.000 0.515 82 R N 0.735 121.243 120.500 0.014 0.000 2.083 82 R HA -0.193 4.147 4.340 0.001 0.000 0.237 82 R C 2.407 178.625 176.300 -0.136 0.000 1.137 82 R CA 1.834 57.874 56.100 -0.100 0.000 0.951 82 R CB -0.483 29.828 30.300 0.019 0.000 0.851 82 R HN 0.144 nan 8.270 nan 0.000 0.434 83 R N 0.028 120.485 120.500 -0.072 0.000 2.092 83 R HA -0.064 4.277 4.340 0.001 0.000 0.231 83 R C 2.376 178.620 176.300 -0.093 0.000 1.119 83 R CA 1.446 57.500 56.100 -0.075 0.000 0.970 83 R CB -0.301 29.954 30.300 -0.075 0.000 0.864 83 R HN 0.322 nan 8.270 nan 0.000 0.440 84 I N 1.068 121.566 120.570 -0.121 0.000 2.179 84 I HA -0.297 3.874 4.170 0.001 0.000 0.242 84 I C 2.368 178.380 176.117 -0.176 0.000 1.088 84 I CA 1.486 62.715 61.300 -0.119 0.000 1.357 84 I CB -0.236 37.702 38.000 -0.103 0.000 1.051 84 I HN 0.210 nan 8.210 nan 0.000 0.409 85 Q N 0.455 119.983 119.800 -0.454 0.000 2.167 85 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 85 Q C 2.405 178.279 176.000 -0.210 0.000 0.970 85 Q CA 1.359 56.904 55.803 -0.430 0.000 0.855 85 Q CB -0.256 28.115 28.738 -0.612 0.000 0.911 85 Q HN 0.568 nan 8.270 nan 0.000 0.438 86 A N 1.506 124.230 122.820 -0.161 0.000 2.076 86 A HA -0.179 4.141 4.320 0.001 0.000 0.220 86 A C 1.667 179.207 177.584 -0.074 0.000 1.160 86 A CA 1.191 53.170 52.037 -0.098 0.000 0.653 86 A CB -0.173 18.785 19.000 -0.071 0.000 0.801 86 A HN 0.147 nan 8.150 nan 0.000 0.455 87 K N -1.446 118.929 120.400 -0.042 0.000 2.458 87 K HA 0.232 4.553 4.320 0.001 0.000 0.194 87 K C 1.014 177.481 176.600 -0.222 0.000 1.024 87 K CA 0.448 56.712 56.287 -0.039 0.000 1.108 87 K CB -0.057 32.534 32.500 0.152 0.000 0.846 87 K HN 0.633 nan 8.250 nan 0.000 0.518 88 G N 0.699 109.369 108.800 -0.217 0.000 2.175 88 G HA2 -0.268 3.692 3.960 0.001 0.000 0.244 88 G HA3 -0.268 3.692 3.960 0.001 0.000 0.244 88 G C -0.284 174.418 174.900 -0.330 0.000 0.982 88 G CA -0.245 44.678 45.100 -0.295 0.000 0.641 88 G HN 0.235 nan 8.290 nan 0.000 0.527 89 Y N 1.760 121.987 120.300 -0.122 0.000 2.301 89 Y HA 0.576 5.127 4.550 0.001 0.000 0.325 89 Y C 1.228 177.057 175.900 -0.119 0.000 1.203 89 Y CA 0.359 58.404 58.100 -0.091 0.000 1.255 89 Y CB 1.478 39.895 38.460 -0.072 0.000 1.232 89 Y HN 0.304 nan 8.280 nan 0.000 0.501 90 T N -0.304 114.362 114.554 0.187 0.000 2.907 90 T HA 0.553 4.904 4.350 0.001 0.000 0.290 90 T C -1.119 173.813 174.700 0.387 0.000 1.066 90 T CA -1.050 61.194 62.100 0.241 0.000 1.012 90 T CB 1.438 70.392 68.868 0.144 0.000 1.184 90 T HN 0.402 nan 8.240 nan 0.000 0.522 91 L N 1.765 123.250 121.223 0.437 0.000 2.319 91 L HA 0.587 4.927 4.340 0.001 0.000 0.280 91 L C 1.141 178.081 176.870 0.117 0.000 1.099 91 L CA 0.544 55.534 54.840 0.251 0.000 0.828 91 L CB 0.506 42.605 42.059 0.066 0.000 1.150 91 L HN 0.995 nan 8.230 nan 0.000 0.442 92 G N 4.256 113.109 108.800 0.089 0.000 2.624 92 G HA2 0.042 4.003 3.960 0.001 0.000 0.216 92 G HA3 0.042 4.003 3.960 0.001 0.000 0.216 92 G C 0.116 175.027 174.900 0.017 0.000 1.274 92 G CA 0.609 45.738 45.100 0.049 0.000 0.856 92 G HN 0.769 nan 8.290 nan 0.000 0.555 93 N N -1.651 117.053 118.700 0.006 0.000 3.046 93 N HA 0.384 5.125 4.740 0.001 0.000 0.243 93 N C -1.375 174.120 175.510 -0.025 0.000 1.452 93 N CA -0.017 53.024 53.050 -0.014 0.000 0.882 93 N CB 2.007 40.494 38.487 0.000 0.000 1.425 93 N HN 0.833 nan 8.380 nan 0.000 0.517 94 V N -2.723 117.170 119.914 -0.036 0.000 3.078 94 V HA 0.799 4.920 4.120 0.001 0.000 0.311 94 V C -1.552 174.529 176.094 -0.022 0.000 1.138 94 V CA -0.628 61.650 62.300 -0.037 0.000 1.007 94 V CB 1.855 33.636 31.823 -0.070 0.000 1.045 94 V HN 0.907 nan 8.190 nan 0.000 0.432 95 D N 1.016 121.409 120.400 -0.011 0.000 2.964 95 D HA 0.718 5.359 4.640 0.001 0.000 0.234 95 D C -1.435 174.866 176.300 0.001 0.000 1.223 95 D CA -0.147 53.852 54.000 -0.001 0.000 0.889 95 D CB 2.326 43.132 40.800 0.010 0.000 1.609 95 D HN 0.678 nan 8.370 nan 0.000 0.523 96 V N 2.321 122.236 119.914 0.001 0.000 2.735 96 V HA 0.678 4.799 4.120 0.001 0.000 0.310 96 V C -0.234 175.867 176.094 0.012 0.000 1.061 96 V CA -0.632 61.669 62.300 0.003 0.000 0.913 96 V CB 2.252 34.071 31.823 -0.006 0.000 1.005 96 V HN 0.684 nan 8.190 nan 0.000 0.428 97 T N 5.444 120.011 114.554 0.021 0.000 2.930 97 T HA 0.514 4.865 4.350 0.001 0.000 0.313 97 T C -0.430 174.285 174.700 0.026 0.000 1.019 97 T CA -0.212 61.904 62.100 0.028 0.000 1.004 97 T CB 0.457 69.352 68.868 0.044 0.000 0.987 97 T HN 0.346 nan 8.240 nan 0.000 0.456 98 I N 4.182 124.760 120.570 0.014 0.000 2.395 98 I HA 0.399 4.569 4.170 0.001 0.000 0.289 98 I C 0.089 176.209 176.117 0.004 0.000 1.023 98 I CA -0.502 60.800 61.300 0.004 0.000 1.350 98 I CB 1.149 39.148 38.000 -0.002 0.000 1.409 98 I HN 0.572 nan 8.210 nan 0.000 0.507 99 I N 5.924 126.493 120.570 -0.002 0.000 2.405 99 I HA 0.535 4.706 4.170 0.001 0.000 0.280 99 I C -0.116 175.984 176.117 -0.029 0.000 1.027 99 I CA -0.269 61.024 61.300 -0.012 0.000 1.161 99 I CB 1.384 39.383 38.000 -0.002 0.000 1.300 99 I HN 0.648 nan 8.210 nan 0.000 0.463 100 A N 4.362 127.172 122.820 -0.016 0.000 2.488 100 A HA 0.432 4.753 4.320 0.001 0.000 0.295 100 A C 0.057 177.651 177.584 0.017 0.000 1.045 100 A CA -0.473 51.567 52.037 0.005 0.000 0.703 100 A CB 1.991 20.992 19.000 0.002 0.000 1.271 100 A HN 0.550 nan 8.150 nan 0.000 0.400 101 Q N 1.026 120.855 119.800 0.048 0.000 2.119 101 Q HA 0.339 4.680 4.340 0.001 0.000 0.201 101 Q C 0.523 176.550 176.000 0.045 0.000 0.972 101 Q CA 2.256 58.090 55.803 0.051 0.000 0.847 101 Q CB 0.086 28.873 28.738 0.082 0.000 0.903 101 Q HN 1.613 nan 8.270 nan 0.000 0.433 102 A N -0.799 122.039 122.820 0.032 0.000 2.608 102 A HA 0.610 4.930 4.320 0.001 0.000 0.292 102 A C -2.774 174.635 177.584 -0.291 0.000 1.066 102 A CA -1.249 50.759 52.037 -0.048 0.000 0.676 102 A CB 0.724 19.767 19.000 0.072 0.000 1.277 102 A HN 0.054 nan 8.150 nan 0.000 0.413 103 P HA 0.306 nan 4.420 nan 0.000 0.277 103 P C -0.650 176.612 177.300 -0.063 0.000 1.276 103 P CA -0.322 62.653 63.100 -0.207 0.000 0.788 103 P CB 0.404 31.974 31.700 -0.216 0.000 1.114 104 K N 0.385 120.794 120.400 0.016 0.000 2.416 104 K HA 0.109 4.429 4.320 0.001 0.000 0.283 104 K C 1.158 177.817 176.600 0.098 0.000 1.037 104 K CA 0.385 56.703 56.287 0.050 0.000 0.995 104 K CB -0.026 32.512 32.500 0.063 0.000 0.938 104 K HN 0.255 nan 8.250 nan 0.000 0.475 105 M N 3.727 123.374 119.600 0.078 0.000 2.615 105 M HA 0.008 4.489 4.480 0.001 0.000 0.262 105 M C 1.410 177.783 176.300 0.123 0.000 1.198 105 M CA 0.454 55.819 55.300 0.107 0.000 1.165 105 M CB -0.781 31.844 32.600 0.042 0.000 1.310 105 M HN 0.651 nan 8.290 nan 0.000 0.494 106 L N 2.064 123.323 121.223 0.060 0.000 2.042 106 L HA -0.088 4.253 4.340 0.001 0.000 0.210 106 L C -0.807 176.056 176.870 -0.011 0.000 1.076 106 L CA 2.296 57.148 54.840 0.021 0.000 0.749 106 L CB -1.749 40.312 42.059 0.004 0.000 0.893 106 L HN 0.086 nan 8.230 nan 0.000 0.432 107 P HA -0.137 nan 4.420 nan 0.000 0.219 107 P C 0.678 177.800 177.300 -0.296 0.000 1.146 107 P CA 1.659 64.641 63.100 -0.197 0.000 0.808 107 P CB -0.103 31.417 31.700 -0.299 0.000 0.779 108 H N -2.561 116.495 119.070 -0.024 0.000 2.575 108 H HA 0.218 4.775 4.556 0.001 0.000 0.267 108 H C 1.821 177.121 175.328 -0.046 0.000 0.966 108 H CA -0.026 56.004 56.048 -0.031 0.000 1.165 108 H CB -0.486 29.270 29.762 -0.010 0.000 1.433 108 H HN 0.074 nan 8.280 nan 0.000 0.544 109 I N 1.152 121.753 120.570 0.051 0.000 2.179 109 I HA -0.156 4.015 4.170 0.001 0.000 0.242 109 I C -0.626 175.471 176.117 -0.033 0.000 1.088 109 I CA 0.937 62.245 61.300 0.013 0.000 1.357 109 I CB -0.794 37.211 38.000 0.007 0.000 1.051 109 I HN 0.202 nan 8.210 nan 0.000 0.409 110 P HA -0.246 nan 4.420 nan 0.000 0.216 110 P C 1.505 178.719 177.300 -0.142 0.000 1.157 110 P CA 1.487 64.536 63.100 -0.085 0.000 0.880 110 P CB 0.017 31.666 31.700 -0.085 0.000 0.791 111 Q N -0.933 118.756 119.800 -0.184 0.000 2.079 111 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 111 Q C 2.095 177.813 176.000 -0.471 0.000 0.974 111 Q CA 1.674 57.245 55.803 -0.388 0.000 0.840 111 Q CB -0.923 27.596 28.738 -0.365 0.000 0.898 111 Q HN 0.160 nan 8.270 nan 0.000 0.430 112 M N -0.433 119.059 119.600 -0.180 0.000 2.082 112 M HA -0.247 4.234 4.480 0.001 0.000 0.258 112 M C 2.147 178.422 176.300 -0.040 0.000 1.069 112 M CA 1.950 57.230 55.300 -0.033 0.000 1.102 112 M CB -0.297 32.319 32.600 0.027 0.000 1.336 112 M HN 0.149 nan 8.290 nan 0.000 0.404 113 R N -0.432 120.026 120.500 -0.071 0.000 2.092 113 R HA -0.070 4.271 4.340 0.001 0.000 0.231 113 R C 2.191 178.463 176.300 -0.047 0.000 1.119 113 R CA 1.134 57.207 56.100 -0.045 0.000 0.970 113 R CB -0.595 29.679 30.300 -0.044 0.000 0.864 113 R HN 0.238 nan 8.270 nan 0.000 0.440 114 V N 0.816 120.661 119.914 -0.115 0.000 2.255 114 V HA -0.257 3.864 4.120 0.001 0.000 0.247 114 V C 2.047 178.155 176.094 0.024 0.000 1.051 114 V CA 1.801 64.042 62.300 -0.098 0.000 1.018 114 V CB -0.525 31.176 31.823 -0.204 0.000 0.641 114 V HN 0.128 nan 8.190 nan 0.000 0.445 115 F N -0.273 119.674 119.950 -0.005 0.000 2.134 115 F HA -0.123 4.404 4.527 0.001 0.000 0.299 115 F C 2.200 177.984 175.800 -0.027 0.000 1.097 115 F CA 1.010 59.005 58.000 -0.009 0.000 1.264 115 F CB -0.993 38.004 39.000 -0.006 0.000 1.001 115 F HN 0.097 nan 8.300 nan 0.000 0.479 116 I N -0.318 120.340 120.570 0.147 0.000 2.202 116 I HA -0.275 3.896 4.170 0.001 0.000 0.242 116 I C 2.622 178.724 176.117 -0.025 0.000 1.091 116 I CA 1.224 62.543 61.300 0.032 0.000 1.368 116 I CB -0.767 37.231 38.000 -0.004 0.000 1.058 116 I HN 0.061 nan 8.210 nan 0.000 0.410 117 A N 0.450 123.266 122.820 -0.007 0.000 1.940 117 A HA -0.249 4.072 4.320 0.001 0.000 0.219 117 A C 2.178 179.766 177.584 0.006 0.000 1.176 117 A CA 1.896 53.923 52.037 -0.016 0.000 0.631 117 A CB -0.607 18.401 19.000 0.013 0.000 0.814 117 A HN 0.476 nan 8.150 nan 0.000 0.446 118 E N -0.280 119.950 120.200 0.049 0.000 2.072 118 E HA -0.156 4.195 4.350 0.001 0.000 0.190 118 E C 1.398 178.024 176.600 0.044 0.000 0.982 118 E CA 1.013 57.453 56.400 0.066 0.000 0.803 118 E CB -0.200 29.566 29.700 0.109 0.000 0.755 118 E HN 0.503 nan 8.360 nan 0.000 0.453 119 D N 0.423 120.837 120.400 0.024 0.000 2.221 119 D HA -0.122 4.519 4.640 0.001 0.000 0.204 119 D C 1.542 177.793 176.300 -0.082 0.000 0.982 119 D CA 0.974 54.971 54.000 -0.004 0.000 0.857 119 D CB 0.107 40.895 40.800 -0.020 0.000 0.934 119 D HN 0.188 nan 8.370 nan 0.000 0.475 120 L N -1.184 119.918 121.223 -0.201 0.000 2.693 120 L HA 0.261 4.602 4.340 0.001 0.000 0.235 120 L C 1.163 177.950 176.870 -0.138 0.000 1.127 120 L CA 0.072 54.605 54.840 -0.512 0.000 0.914 120 L CB 0.385 41.997 42.059 -0.746 0.000 1.193 120 L HN 0.019 nan 8.230 nan 0.000 0.502 121 G N 1.304 110.108 108.800 0.007 0.000 2.249 121 G HA2 -0.302 3.659 3.960 0.001 0.000 0.273 121 G HA3 -0.302 3.659 3.960 0.001 0.000 0.273 121 G C 0.214 175.141 174.900 0.045 0.000 1.036 121 G CA 0.374 45.524 45.100 0.083 0.000 0.824 121 G HN 0.493 nan 8.290 nan 0.000 0.504 122 C N -2.552 116.741 119.300 -0.010 0.000 2.710 122 C HA 0.886 5.346 4.460 0.001 0.000 0.367 122 C C 0.762 175.787 174.990 0.059 0.000 1.315 122 C CA -1.716 57.274 59.018 -0.047 0.000 1.764 122 C CB 0.738 28.422 27.740 -0.093 0.000 2.182 122 C HN 0.484 nan 8.230 nan 0.000 0.491 123 H N 0.661 119.731 119.070 0.000 0.000 2.615 123 H HA 0.133 4.689 4.556 0.001 0.000 0.363 123 H C 1.254 176.573 175.328 -0.015 0.000 1.148 123 H CA -0.626 55.421 56.048 -0.002 0.000 1.401 123 H CB 0.637 30.401 29.762 0.003 0.000 1.461 123 H HN 0.518 nan 8.280 nan 0.000 0.588 124 M N 1.276 120.943 119.600 0.110 0.000 2.144 124 M HA -0.192 4.288 4.480 0.001 0.000 0.260 124 M C 1.438 177.762 176.300 0.040 0.000 1.067 124 M CA 1.487 56.810 55.300 0.039 0.000 1.095 124 M CB -0.750 31.852 32.600 0.003 0.000 1.365 124 M HN 0.685 nan 8.290 nan 0.000 0.406 125 D N 0.311 120.752 120.400 0.068 0.000 2.350 125 D HA -0.127 4.513 4.640 0.001 0.000 0.216 125 D C 0.823 177.152 176.300 0.049 0.000 0.968 125 D CA 0.796 54.827 54.000 0.053 0.000 0.894 125 D CB 0.103 40.942 40.800 0.064 0.000 0.909 125 D HN 0.253 nan 8.370 nan 0.000 0.520 126 D N -0.584 119.846 120.400 0.049 0.000 2.349 126 D HA 0.061 4.702 4.640 0.001 0.000 0.214 126 D C -0.342 175.950 176.300 -0.013 0.000 1.063 126 D CA 0.160 54.168 54.000 0.013 0.000 0.847 126 D CB 1.027 41.822 40.800 -0.008 0.000 0.933 126 D HN 0.045 nan 8.370 nan 0.000 0.513 127 V N 1.251 121.159 119.914 -0.009 0.000 2.483 127 V HA 0.318 4.439 4.120 0.001 0.000 0.297 127 V C -0.402 175.684 176.094 -0.014 0.000 1.027 127 V CA -0.963 61.322 62.300 -0.023 0.000 0.855 127 V CB 1.987 33.791 31.823 -0.031 0.000 0.995 127 V HN -0.108 nan 8.190 nan 0.000 0.424 128 N N 2.950 121.642 118.700 -0.013 0.000 2.269 128 N HA 0.778 5.518 4.740 0.001 0.000 0.304 128 N C -1.476 174.029 175.510 -0.008 0.000 1.072 128 N CA -0.347 52.698 53.050 -0.008 0.000 0.802 128 N CB 2.181 40.667 38.487 -0.002 0.000 1.348 128 N HN 0.406 nan 8.380 nan 0.000 0.484 129 V N 2.763 122.673 119.914 -0.005 0.000 2.638 129 V HA 0.536 4.657 4.120 0.001 0.000 0.306 129 V C -0.468 175.627 176.094 0.002 0.000 1.052 129 V CA -0.722 61.577 62.300 -0.001 0.000 0.885 129 V CB 1.665 33.488 31.823 0.000 0.000 0.999 129 V HN 0.815 nan 8.190 nan 0.000 0.424 130 K N 3.464 123.867 120.400 0.006 0.000 2.439 130 K HA 1.006 5.326 4.320 0.001 0.000 0.260 130 K C -1.087 175.519 176.600 0.010 0.000 1.032 130 K CA -0.857 55.435 56.287 0.008 0.000 0.882 130 K CB 2.757 35.262 32.500 0.008 0.000 1.420 130 K HN 0.808 nan 8.250 nan 0.000 0.455 131 A N 0.230 123.056 122.820 0.010 0.000 2.498 131 A HA 0.704 5.024 4.320 0.001 0.000 0.298 131 A C -1.295 176.293 177.584 0.007 0.000 1.075 131 A CA -0.623 51.419 52.037 0.009 0.000 0.714 131 A CB 2.157 21.163 19.000 0.010 0.000 1.299 131 A HN 0.698 nan 8.150 nan 0.000 0.407 132 T N 0.079 114.636 114.554 0.005 0.000 2.923 132 T HA 0.656 5.007 4.350 0.001 0.000 0.311 132 T C 0.020 174.719 174.700 -0.002 0.000 1.183 132 T CA 0.325 62.427 62.100 0.002 0.000 1.020 132 T CB 1.263 70.133 68.868 0.003 0.000 1.165 132 T HN 1.560 nan 8.240 nan 0.000 0.482 133 T N 0.111 114.664 114.554 -0.002 0.000 2.824 133 T HA 0.459 4.809 4.350 0.001 0.000 0.277 133 T C 1.072 175.762 174.700 -0.017 0.000 0.975 133 T CA 0.137 62.233 62.100 -0.006 0.000 0.966 133 T CB 0.804 69.674 68.868 0.003 0.000 1.054 133 T HN 0.756 nan 8.240 nan 0.000 0.533 134 T N -2.644 111.894 114.554 -0.027 0.000 3.248 134 T HA 0.335 4.686 4.350 0.001 0.000 0.271 134 T C 0.342 175.029 174.700 -0.022 0.000 1.005 134 T CA -0.086 61.992 62.100 -0.037 0.000 0.902 134 T CB -0.802 68.021 68.868 -0.075 0.000 1.102 134 T HN 0.965 nan 8.240 nan 0.000 0.548 135 E N 1.959 122.154 120.200 -0.008 0.000 2.389 135 E HA -0.266 4.085 4.350 0.001 0.000 0.243 135 E C 0.145 176.747 176.600 0.003 0.000 1.154 135 E CA 0.773 57.172 56.400 -0.001 0.000 0.723 135 E CB -1.734 27.964 29.700 -0.003 0.000 1.261 135 E HN 0.676 nan 8.360 nan 0.000 0.390 136 K N -1.865 118.539 120.400 0.008 0.000 3.472 136 K HA -0.227 4.094 4.320 0.001 0.000 0.315 136 K C -0.028 176.579 176.600 0.011 0.000 1.320 136 K CA 1.402 57.699 56.287 0.017 0.000 0.962 136 K CB -1.386 31.127 32.500 0.022 0.000 1.251 136 K HN 0.418 nan 8.250 nan 0.000 0.443 137 L N 0.644 121.864 121.223 -0.006 0.000 2.343 137 L HA 0.538 4.878 4.340 0.001 0.000 0.275 137 L C 1.281 178.129 176.870 -0.037 0.000 1.056 137 L CA 0.387 55.220 54.840 -0.011 0.000 0.804 137 L CB 1.427 43.478 42.059 -0.015 0.000 1.203 137 L HN 0.363 nan 8.230 nan 0.000 0.440 138 G N 1.649 110.440 108.800 -0.014 0.000 2.693 138 G HA2 -0.335 3.626 3.960 0.001 0.000 0.226 138 G HA3 -0.335 3.626 3.960 0.001 0.000 0.226 138 G C 0.073 174.981 174.900 0.015 0.000 1.354 138 G CA 0.394 45.480 45.100 -0.023 0.000 0.873 138 G HN 0.838 nan 8.290 nan 0.000 0.562 139 F N -0.478 119.499 119.950 0.046 0.000 2.206 139 F HA 0.076 4.604 4.527 0.001 0.000 0.298 139 F C 2.756 178.591 175.800 0.058 0.000 1.090 139 F CA 2.089 60.118 58.000 0.049 0.000 1.323 139 F CB -1.121 37.900 39.000 0.036 0.000 1.028 139 F HN 0.761 nan 8.300 nan 0.000 0.492 140 T N -1.707 112.588 114.554 -0.432 0.000 2.777 140 T HA -0.002 4.349 4.350 0.001 0.000 0.266 140 T C 2.237 176.932 174.700 -0.007 0.000 1.040 140 T CA 1.037 63.032 62.100 -0.175 0.000 1.141 140 T CB -1.501 67.179 68.868 -0.314 0.000 0.868 140 T HN 0.400 nan 8.240 nan 0.000 0.444 141 G N 1.224 109.998 108.800 -0.043 0.000 2.448 141 G HA2 -0.123 3.838 3.960 0.001 0.000 0.219 141 G HA3 -0.123 3.838 3.960 0.001 0.000 0.219 141 G C 1.771 176.709 174.900 0.064 0.000 1.127 141 G CA 0.021 45.128 45.100 0.011 0.000 0.766 141 G HN 0.508 nan 8.290 nan 0.000 0.552 142 R N -0.123 120.432 120.500 0.092 0.000 2.317 142 R HA 0.227 4.567 4.340 0.001 0.000 0.208 142 R C 1.506 177.905 176.300 0.164 0.000 0.914 142 R CA 0.411 56.580 56.100 0.114 0.000 1.060 142 R CB 0.226 30.596 30.300 0.117 0.000 1.015 142 R HN 0.336 nan 8.270 nan 0.000 0.498 143 G N 1.716 110.650 108.800 0.223 0.000 2.160 143 G HA2 -0.286 3.675 3.960 0.001 0.000 0.244 143 G HA3 -0.286 3.675 3.960 0.001 0.000 0.244 143 G C 0.369 175.565 174.900 0.495 0.000 1.022 143 G CA 0.317 45.624 45.100 0.344 0.000 0.741 143 G HN 0.452 nan 8.290 nan 0.000 0.508 144 E N -0.771 119.679 120.200 0.417 0.000 2.340 144 E HA 0.413 4.763 4.350 0.001 0.000 0.194 144 E C 1.475 178.228 176.600 0.254 0.000 0.996 144 E CA 0.582 57.204 56.400 0.370 0.000 0.869 144 E CB 0.557 30.411 29.700 0.258 0.000 0.835 144 E HN 0.883 nan 8.360 nan 0.000 0.493 145 G N 0.272 109.124 108.800 0.087 0.000 2.428 145 G HA2 0.484 4.444 3.960 0.001 0.000 0.304 145 G HA3 0.484 4.444 3.960 0.001 0.000 0.304 145 G C -1.732 172.950 174.900 -0.363 0.000 1.303 145 G CA -0.899 43.896 45.100 -0.507 0.000 0.825 145 G HN -0.022 nan 8.290 nan 0.000 0.484 146 I N 0.572 120.924 120.570 -0.364 0.000 2.608 146 I HA 0.661 4.832 4.170 0.001 0.000 0.295 146 I C 0.316 176.404 176.117 -0.048 0.000 1.049 146 I CA -0.929 60.275 61.300 -0.161 0.000 1.063 146 I CB 2.128 40.007 38.000 -0.201 0.000 1.248 146 I HN 0.798 nan 8.210 nan 0.000 0.424 147 A N 4.406 127.215 122.820 -0.018 0.000 2.350 147 A HA 0.832 5.153 4.320 0.001 0.000 0.318 147 A C -1.282 176.248 177.584 -0.090 0.000 1.132 147 A CA -0.487 51.508 52.037 -0.070 0.000 0.811 147 A CB 1.850 20.899 19.000 0.082 0.000 1.313 147 A HN 0.809 nan 8.150 nan 0.000 0.454 148 C N 0.400 119.594 119.300 -0.176 0.000 2.891 148 C HA 0.684 5.145 4.460 0.001 0.000 0.342 148 C C -0.936 174.049 174.990 -0.008 0.000 1.126 148 C CA -0.373 58.607 59.018 -0.063 0.000 1.322 148 C CB 0.623 28.325 27.740 -0.064 0.000 1.763 148 C HN 0.947 nan 8.230 nan 0.000 0.491 149 E N 2.249 122.505 120.200 0.093 0.000 2.221 149 E HA 0.786 5.137 4.350 0.001 0.000 0.268 149 E C -0.666 175.943 176.600 0.014 0.000 0.933 149 E CA -0.512 55.956 56.400 0.112 0.000 0.809 149 E CB 2.161 32.000 29.700 0.233 0.000 1.190 149 E HN 0.929 nan 8.360 nan 0.000 0.406 150 A N 1.140 123.918 122.820 -0.071 0.000 2.549 150 A HA 0.647 4.968 4.320 0.001 0.000 0.297 150 A C -1.048 176.516 177.584 -0.034 0.000 1.061 150 A CA -0.695 51.312 52.037 -0.048 0.000 0.690 150 A CB 1.330 20.288 19.000 -0.069 0.000 1.287 150 A HN 0.362 nan 8.150 nan 0.000 0.402 151 V N -1.804 118.121 119.914 0.019 0.000 3.001 151 V HA 1.039 5.159 4.120 0.001 0.000 0.314 151 V C -0.104 175.998 176.094 0.013 0.000 1.099 151 V CA -0.354 61.974 62.300 0.047 0.000 0.989 151 V CB 1.251 33.123 31.823 0.082 0.000 1.040 151 V HN 2.337 nan 8.190 nan 0.000 0.434 152 A N 2.778 125.607 122.820 0.015 0.000 2.572 152 A HA 0.904 5.224 4.320 0.001 0.000 0.295 152 A C -1.814 175.779 177.584 0.014 0.000 1.072 152 A CA -0.611 51.427 52.037 0.001 0.000 0.691 152 A CB 1.898 20.890 19.000 -0.014 0.000 1.291 152 A HN 1.090 nan 8.150 nan 0.000 0.404 153 L N 1.581 122.815 121.223 0.019 0.000 2.356 153 L HA 0.659 5.000 4.340 0.001 0.000 0.277 153 L C -0.656 176.250 176.870 0.059 0.000 0.996 153 L CA -0.197 54.664 54.840 0.035 0.000 0.822 153 L CB 1.306 43.386 42.059 0.036 0.000 1.256 153 L HN 0.701 nan 8.230 nan 0.000 0.413 154 L N 4.451 125.720 121.223 0.075 0.000 2.332 154 L HA 0.617 4.958 4.340 0.001 0.000 0.269 154 L C -0.497 176.480 176.870 0.178 0.000 1.016 154 L CA -0.761 54.169 54.840 0.149 0.000 0.809 154 L CB 1.857 43.978 42.059 0.104 0.000 1.280 154 L HN 0.425 nan 8.230 nan 0.000 0.447 155 I N 0.642 121.340 120.570 0.214 0.000 2.530 155 I HA 0.461 4.631 4.170 0.001 0.000 0.297 155 I C 0.377 176.590 176.117 0.160 0.000 1.011 155 I CA -0.500 60.896 61.300 0.160 0.000 1.107 155 I CB 1.769 39.830 38.000 0.102 0.000 1.285 155 I HN 0.673 nan 8.210 nan 0.000 0.436 156 K N 0.000 120.445 120.400 0.075 0.000 2.780 156 K HA 0.000 4.321 4.320 0.001 0.000 0.191 156 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 156 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543