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 1asx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGIVIDKEK VHSKMPDVVK NAKIALIDSA LEIKKTEIEA KVQISDPSKI DATA SEQUENCE QDFLNQETNT FKQMVEKIKK SGANVVLCQK GIDDVAQHYL AKEGIYAVRR DATA SEQUENCE VKKSDMEKLA KATGAKIVTD LDDLTPSVLG EAETVEERKI GDDRMTFVMG DATA SEQUENCE CK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 S N 1.169 116.879 115.700 0.016 0.000 2.566 2 S HA 0.987 5.458 4.470 0.001 0.000 0.273 2 S C -0.734 173.884 174.600 0.029 0.000 1.157 2 S CA 0.294 58.506 58.200 0.020 0.000 0.938 2 S CB 2.020 65.228 63.200 0.012 0.000 1.087 2 S HN 0.972 nan 8.310 nan 0.000 0.474 3 G N 2.643 111.467 108.800 0.040 0.000 2.490 3 G HA2 0.499 4.460 3.960 0.001 0.000 0.308 3 G HA3 0.499 4.460 3.960 0.001 0.000 0.308 3 G C -2.160 172.765 174.900 0.042 0.000 1.286 3 G CA -0.577 44.550 45.100 0.046 0.000 0.825 3 G HN 0.682 nan 8.290 nan 0.000 0.479 4 I N 0.863 121.453 120.570 0.033 0.000 2.465 4 I HA 0.561 4.732 4.170 0.001 0.000 0.291 4 I C -0.027 176.068 176.117 -0.037 0.000 1.014 4 I CA -0.997 60.303 61.300 0.001 0.000 1.093 4 I CB 1.136 39.129 38.000 -0.012 0.000 1.267 4 I HN 0.263 nan 8.210 nan 0.000 0.431 5 V N 6.516 126.373 119.914 -0.096 0.000 2.732 5 V HA 0.596 4.716 4.120 0.001 0.000 0.310 5 V C 0.036 175.993 176.094 -0.229 0.000 1.053 5 V CA -0.646 61.474 62.300 -0.300 0.000 0.957 5 V CB 2.698 34.334 31.823 -0.313 0.000 1.018 5 V HN 0.474 nan 8.190 nan 0.000 0.452 6 I N 1.528 121.924 120.570 -0.290 0.000 2.534 6 I HA 0.295 4.466 4.170 0.001 0.000 0.288 6 I C -0.180 175.837 176.117 -0.166 0.000 1.077 6 I CA -0.403 60.801 61.300 -0.161 0.000 1.051 6 I CB 2.164 40.108 38.000 -0.093 0.000 1.234 6 I HN 0.524 nan 8.210 nan 0.000 0.425 7 D N 5.069 125.405 120.400 -0.107 0.000 2.396 7 D HA 0.018 4.658 4.640 0.001 0.000 0.255 7 D C -0.032 176.241 176.300 -0.045 0.000 1.224 7 D CA 0.706 54.660 54.000 -0.076 0.000 0.894 7 D CB 0.248 41.020 40.800 -0.047 0.000 0.939 7 D HN 0.191 nan 8.370 nan 0.000 0.506 8 K N 0.486 120.861 120.400 -0.042 0.000 2.267 8 K HA 0.328 4.649 4.320 0.001 0.000 0.246 8 K C 0.346 176.950 176.600 0.006 0.000 0.954 8 K CA -0.636 55.644 56.287 -0.012 0.000 0.824 8 K CB 1.956 34.455 32.500 -0.001 0.000 1.167 8 K HN 0.223 nan 8.250 nan 0.000 0.431 9 E N 0.467 120.671 120.200 0.007 0.000 2.249 9 E HA 0.318 4.669 4.350 0.001 0.000 0.263 9 E C -0.724 175.847 176.600 -0.047 0.000 0.950 9 E CA -1.081 55.324 56.400 0.008 0.000 0.827 9 E CB 1.199 30.899 29.700 0.001 0.000 1.220 9 E HN 0.348 nan 8.360 nan 0.000 0.411 10 K N 0.648 120.956 120.400 -0.152 0.000 2.484 10 K HA 0.004 4.325 4.320 0.001 0.000 0.280 10 K C 1.075 177.582 176.600 -0.156 0.000 1.013 10 K CA 0.112 56.188 56.287 -0.352 0.000 1.029 10 K CB 0.793 32.873 32.500 -0.699 0.000 0.902 10 K HN 0.522 nan 8.250 nan 0.000 0.481 11 V N -0.699 119.157 119.914 -0.097 0.000 2.867 11 V HA -0.123 3.998 4.120 0.001 0.000 0.260 11 V C 0.873 177.017 176.094 0.084 0.000 1.099 11 V CA 0.947 63.248 62.300 0.002 0.000 1.122 11 V CB -1.100 30.741 31.823 0.030 0.000 0.708 11 V HN 0.855 nan 8.190 nan 0.000 0.490 12 H N -0.599 118.410 119.070 -0.101 0.000 2.855 12 H HA 0.428 4.984 4.556 0.001 0.000 0.363 12 H C 1.160 176.443 175.328 -0.074 0.000 1.185 12 H CA 0.069 56.077 56.048 -0.067 0.000 1.174 12 H CB 2.661 32.395 29.762 -0.047 0.000 1.857 12 H HN 0.305 nan 8.280 nan 0.000 0.565 13 S N 1.808 117.316 115.700 -0.321 0.000 2.500 13 S HA -0.160 4.311 4.470 0.001 0.000 0.210 13 S C 1.039 175.610 174.600 -0.049 0.000 1.101 13 S CA 0.828 58.909 58.200 -0.198 0.000 1.272 13 S CB -0.501 62.526 63.200 -0.289 0.000 1.071 13 S HN 0.628 nan 8.310 nan 0.000 0.397 14 K N 1.614 122.019 120.400 0.008 0.000 2.773 14 K HA 0.187 4.508 4.320 0.001 0.000 0.222 14 K C -0.013 176.598 176.600 0.019 0.000 0.985 14 K CA 0.193 56.492 56.287 0.020 0.000 1.126 14 K CB -0.728 31.789 32.500 0.029 0.000 0.919 14 K HN 0.464 nan 8.250 nan 0.000 0.487 15 M N 1.941 121.548 119.600 0.013 0.000 2.314 15 M HA 0.217 4.698 4.480 0.001 0.000 0.342 15 M C -2.112 174.197 176.300 0.015 0.000 1.171 15 M CA -2.251 53.042 55.300 -0.010 0.000 1.098 15 M CB 0.706 33.258 32.600 -0.081 0.000 1.559 15 M HN -0.155 nan 8.290 nan 0.000 0.459 16 P HA -0.016 nan 4.420 nan 0.000 0.268 16 P C -0.499 176.920 177.300 0.198 0.000 1.208 16 P CA 0.125 63.294 63.100 0.115 0.000 0.777 16 P CB 0.722 32.492 31.700 0.118 0.000 0.875 17 D N -0.087 120.401 120.400 0.148 0.000 2.305 17 D HA 0.055 4.696 4.640 0.001 0.000 0.206 17 D C 0.274 176.679 176.300 0.175 0.000 0.974 17 D CA 1.055 55.161 54.000 0.177 0.000 0.871 17 D CB 0.574 41.434 40.800 0.100 0.000 0.947 17 D HN 0.111 nan 8.370 nan 0.000 0.516 18 V N 0.742 120.721 119.914 0.109 0.000 2.925 18 V HA 0.406 4.527 4.120 0.001 0.000 0.311 18 V C -0.316 175.787 176.094 0.014 0.000 1.104 18 V CA -0.822 61.498 62.300 0.034 0.000 0.954 18 V CB 3.024 34.856 31.823 0.017 0.000 1.022 18 V HN -0.308 nan 8.190 nan 0.000 0.427 19 V N 3.359 123.245 119.914 -0.047 0.000 2.488 19 V HA 0.391 4.512 4.120 0.001 0.000 0.293 19 V C -0.307 175.758 176.094 -0.049 0.000 1.027 19 V CA -0.890 61.384 62.300 -0.043 0.000 0.862 19 V CB 1.739 33.519 31.823 -0.073 0.000 1.008 19 V HN 0.846 nan 8.190 nan 0.000 0.428 20 K N 3.351 123.735 120.400 -0.028 0.000 2.201 20 K HA 0.482 4.803 4.320 0.001 0.000 0.278 20 K C 0.144 176.730 176.600 -0.023 0.000 1.027 20 K CA -0.389 55.883 56.287 -0.025 0.000 0.909 20 K CB 0.501 32.991 32.500 -0.018 0.000 1.062 20 K HN 0.773 nan 8.250 nan 0.000 0.465 21 N N 0.615 119.301 118.700 -0.024 0.000 2.699 21 N HA -0.207 4.534 4.740 0.001 0.000 0.257 21 N C -1.111 174.386 175.510 -0.022 0.000 1.077 21 N CA 0.278 53.316 53.050 -0.020 0.000 0.702 21 N CB -0.766 37.712 38.487 -0.014 0.000 0.886 21 N HN 0.699 nan 8.380 nan 0.000 0.549 22 A N 1.112 123.913 122.820 -0.030 0.000 2.450 22 A HA 0.293 4.613 4.320 0.001 0.000 0.255 22 A C 0.480 178.051 177.584 -0.021 0.000 1.096 22 A CA 0.152 52.169 52.037 -0.033 0.000 0.778 22 A CB 0.471 19.436 19.000 -0.057 0.000 1.031 22 A HN 0.328 nan 8.150 nan 0.000 0.494 23 K N 3.288 123.680 120.400 -0.013 0.000 2.354 23 K HA 0.378 4.699 4.320 0.001 0.000 0.257 23 K C -1.073 175.526 176.600 -0.002 0.000 1.062 23 K CA 0.094 56.377 56.287 -0.007 0.000 0.971 23 K CB 0.937 33.435 32.500 -0.004 0.000 1.305 23 K HN 0.665 nan 8.250 nan 0.000 0.449 24 I N 2.392 122.960 120.570 -0.003 0.000 2.396 24 I HA 0.149 4.320 4.170 0.001 0.000 0.289 24 I C 0.325 176.447 176.117 0.009 0.000 1.056 24 I CA -0.368 60.934 61.300 0.003 0.000 1.365 24 I CB 1.197 39.195 38.000 -0.004 0.000 1.407 24 I HN 0.502 nan 8.210 nan 0.000 0.509 25 A N 7.879 130.710 122.820 0.017 0.000 2.280 25 A HA 0.597 4.918 4.320 0.001 0.000 0.320 25 A C -0.666 176.931 177.584 0.021 0.000 1.366 25 A CA -0.505 51.542 52.037 0.017 0.000 0.938 25 A CB 0.244 19.256 19.000 0.020 0.000 1.157 25 A HN 0.531 nan 8.150 nan 0.000 0.536 26 L N 3.970 125.203 121.223 0.016 0.000 2.268 26 L HA 0.388 4.729 4.340 0.001 0.000 0.289 26 L C -0.221 176.659 176.870 0.016 0.000 1.064 26 L CA 0.292 55.142 54.840 0.017 0.000 0.824 26 L CB 0.360 42.426 42.059 0.012 0.000 1.202 26 L HN 0.563 nan 8.230 nan 0.000 0.433 27 I N 2.962 123.544 120.570 0.020 0.000 2.354 27 I HA 0.178 4.349 4.170 0.001 0.000 0.286 27 I C 1.099 177.229 176.117 0.021 0.000 1.007 27 I CA -0.315 60.996 61.300 0.019 0.000 1.167 27 I CB 1.484 39.495 38.000 0.019 0.000 1.320 27 I HN 0.559 nan 8.210 nan 0.000 0.458 28 D N 3.409 123.820 120.400 0.018 0.000 2.277 28 D HA -0.087 4.554 4.640 0.001 0.000 0.208 28 D C 0.923 177.237 176.300 0.023 0.000 0.962 28 D CA 0.595 54.606 54.000 0.019 0.000 0.865 28 D CB 0.607 41.416 40.800 0.015 0.000 0.939 28 D HN 0.477 nan 8.370 nan 0.000 0.510 29 S N -0.589 115.126 115.700 0.025 0.000 2.603 29 S HA 0.461 4.932 4.470 0.001 0.000 0.268 29 S C -0.221 174.406 174.600 0.044 0.000 1.317 29 S CA -0.530 57.690 58.200 0.033 0.000 1.012 29 S CB 1.309 64.527 63.200 0.031 0.000 0.926 29 S HN 0.257 nan 8.310 nan 0.000 0.539 30 A N 3.661 126.515 122.820 0.057 0.000 2.363 30 A HA 0.487 4.807 4.320 0.001 0.000 0.270 30 A C 0.114 177.770 177.584 0.120 0.000 1.121 30 A CA -0.449 51.633 52.037 0.075 0.000 0.800 30 A CB 0.010 19.049 19.000 0.066 0.000 1.052 30 A HN 0.882 nan 8.150 nan 0.000 0.493 31 L N 2.576 123.882 121.223 0.138 0.000 2.990 31 L HA 0.285 4.626 4.340 0.001 0.000 0.231 31 L C 0.199 177.314 176.870 0.409 0.000 1.341 31 L CA 0.146 55.118 54.840 0.220 0.000 1.208 31 L CB -1.002 41.129 42.059 0.119 0.000 1.571 31 L HN 0.983 nan 8.230 nan 0.000 0.453 32 E N -0.195 120.189 120.200 0.308 0.000 2.388 32 E HA 0.383 4.734 4.350 0.001 0.000 0.281 32 E C -1.252 175.318 176.600 -0.051 0.000 1.046 32 E CA -0.861 55.573 56.400 0.057 0.000 0.825 32 E CB 1.219 30.934 29.700 0.025 0.000 1.243 32 E HN 0.065 nan 8.360 nan 0.000 0.438 33 I N 2.378 122.800 120.570 -0.245 0.000 2.325 33 I HA 0.249 4.420 4.170 0.001 0.000 0.291 33 I C 0.193 176.258 176.117 -0.088 0.000 1.019 33 I CA -0.889 60.319 61.300 -0.154 0.000 1.302 33 I CB 1.021 38.883 38.000 -0.229 0.000 1.401 33 I HN 0.381 nan 8.210 nan 0.000 0.485 34 K N 5.550 125.930 120.400 -0.033 0.000 2.489 34 K HA -0.059 4.262 4.320 0.001 0.000 0.278 34 K C 1.158 177.747 176.600 -0.017 0.000 1.000 34 K CA 0.025 56.301 56.287 -0.017 0.000 1.012 34 K CB 0.819 33.319 32.500 -0.000 0.000 0.903 34 K HN 0.517 nan 8.250 nan 0.000 0.485 35 K N 1.911 122.302 120.400 -0.015 0.000 2.160 35 K HA -0.217 4.104 4.320 0.001 0.000 0.206 35 K C 1.748 178.348 176.600 0.000 0.000 1.047 35 K CA 2.189 58.470 56.287 -0.010 0.000 0.930 35 K CB -0.068 32.426 32.500 -0.009 0.000 0.720 35 K HN 0.809 nan 8.250 nan 0.000 0.450 36 T N -1.723 112.831 114.554 0.001 0.000 2.821 36 T HA -0.140 4.211 4.350 0.001 0.000 0.267 36 T C 1.822 176.527 174.700 0.008 0.000 1.046 36 T CA 1.292 63.393 62.100 0.002 0.000 1.139 36 T CB -0.142 68.727 68.868 0.001 0.000 0.871 36 T HN 0.428 nan 8.240 nan 0.000 0.454 37 E N 0.823 121.032 120.200 0.015 0.000 2.047 37 E HA -0.084 4.267 4.350 0.001 0.000 0.191 37 E C 2.211 178.846 176.600 0.057 0.000 0.987 37 E CA 1.175 57.594 56.400 0.030 0.000 0.799 37 E CB -0.267 29.457 29.700 0.040 0.000 0.752 37 E HN 0.622 nan 8.360 nan 0.000 0.449 38 I N 0.869 121.484 120.570 0.074 0.000 2.142 38 I HA -0.266 3.904 4.170 0.001 0.000 0.240 38 I C 2.640 178.807 176.117 0.084 0.000 1.078 38 I CA 1.395 62.776 61.300 0.135 0.000 1.343 38 I CB -0.415 37.634 38.000 0.082 0.000 1.046 38 I HN 0.239 nan 8.210 nan 0.000 0.405 39 E N 0.791 121.013 120.200 0.036 0.000 2.097 39 E HA -0.269 4.082 4.350 0.001 0.000 0.196 39 E C 2.244 178.835 176.600 -0.015 0.000 1.000 39 E CA 1.494 57.901 56.400 0.012 0.000 0.804 39 E CB -0.052 29.650 29.700 0.004 0.000 0.740 39 E HN 0.517 nan 8.360 nan 0.000 0.454 40 A N 0.933 123.740 122.820 -0.022 0.000 1.898 40 A HA -0.167 4.154 4.320 0.001 0.000 0.216 40 A C 1.954 179.477 177.584 -0.101 0.000 1.181 40 A CA 1.363 53.371 52.037 -0.048 0.000 0.620 40 A CB -0.229 18.750 19.000 -0.034 0.000 0.819 40 A HN 0.065 nan 8.150 nan 0.000 0.442 41 K N -0.472 119.847 120.400 -0.136 0.000 2.288 41 K HA 0.027 4.348 4.320 0.001 0.000 0.201 41 K C 1.684 177.997 176.600 -0.479 0.000 1.048 41 K CA 0.977 57.046 56.287 -0.364 0.000 0.956 41 K CB -0.063 32.150 32.500 -0.478 0.000 0.746 41 K HN 0.336 nan 8.250 nan 0.000 0.461 42 V N 0.654 120.443 119.914 -0.209 0.000 2.446 42 V HA -0.178 3.943 4.120 0.001 0.000 0.244 42 V C 2.296 178.333 176.094 -0.095 0.000 1.039 42 V CA 1.439 63.673 62.300 -0.109 0.000 1.045 42 V CB -0.188 31.653 31.823 0.030 0.000 0.681 42 V HN 0.253 nan 8.190 nan 0.000 0.459 43 Q N 0.354 120.107 119.800 -0.077 0.000 2.084 43 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 43 Q C 1.769 177.724 176.000 -0.075 0.000 0.978 43 Q CA 2.038 57.804 55.803 -0.060 0.000 0.844 43 Q CB -0.463 28.248 28.738 -0.046 0.000 0.898 43 Q HN 0.494 nan 8.270 nan 0.000 0.426 44 I N 0.171 120.677 120.570 -0.106 0.000 3.564 44 I HA 0.097 4.268 4.170 0.001 0.000 0.294 44 I C 0.338 176.384 176.117 -0.118 0.000 1.289 44 I CA 0.200 61.439 61.300 -0.103 0.000 1.325 44 I CB -0.294 37.642 38.000 -0.107 0.000 1.039 44 I HN 0.067 nan 8.210 nan 0.000 0.474 45 S N 0.197 115.810 115.700 -0.145 0.000 2.601 45 S HA 0.124 4.595 4.470 0.001 0.000 0.271 45 S C -0.077 174.481 174.600 -0.069 0.000 1.305 45 S CA -0.721 57.398 58.200 -0.134 0.000 1.022 45 S CB 0.373 63.464 63.200 -0.181 0.000 0.940 45 S HN 0.181 nan 8.310 nan 0.000 0.525 46 D N 3.763 124.134 120.400 -0.048 0.000 2.425 46 D HA 0.128 4.769 4.640 0.001 0.000 0.247 46 D C -1.437 174.854 176.300 -0.015 0.000 1.147 46 D CA -1.076 52.909 54.000 -0.025 0.000 0.879 46 D CB 1.196 41.987 40.800 -0.015 0.000 1.179 46 D HN 0.363 nan 8.370 nan 0.000 0.456 47 P HA -0.230 nan 4.420 nan 0.000 0.218 47 P C 1.395 178.701 177.300 0.009 0.000 1.154 47 P CA 1.563 64.662 63.100 -0.001 0.000 0.872 47 P CB 0.151 31.850 31.700 -0.002 0.000 0.790 48 S N -1.262 114.444 115.700 0.009 0.000 2.453 48 S HA -0.053 4.418 4.470 0.001 0.000 0.231 48 S C 1.536 176.152 174.600 0.026 0.000 1.005 48 S CA 0.851 59.060 58.200 0.015 0.000 0.949 48 S CB -0.688 62.519 63.200 0.011 0.000 0.774 48 S HN 0.213 nan 8.310 nan 0.000 0.510 49 K N 0.510 120.929 120.400 0.031 0.000 2.387 49 K HA 0.377 4.698 4.320 0.001 0.000 0.198 49 K C 1.239 177.901 176.600 0.104 0.000 1.022 49 K CA -0.111 56.209 56.287 0.056 0.000 1.128 49 K CB -0.109 32.419 32.500 0.046 0.000 0.853 49 K HN 0.406 nan 8.250 nan 0.000 0.523 50 I N 1.461 122.086 120.570 0.093 0.000 2.163 50 I HA -0.348 3.823 4.170 0.001 0.000 0.243 50 I C 2.278 178.506 176.117 0.186 0.000 1.085 50 I CA 1.603 62.997 61.300 0.157 0.000 1.347 50 I CB -0.149 37.908 38.000 0.096 0.000 1.044 50 I HN 0.259 nan 8.210 nan 0.000 0.408 51 Q N 0.203 120.059 119.800 0.094 0.000 2.230 51 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 51 Q C 1.642 177.661 176.000 0.032 0.000 0.963 51 Q CA 1.467 57.299 55.803 0.049 0.000 0.866 51 Q CB -0.108 28.645 28.738 0.024 0.000 0.931 51 Q HN 0.538 nan 8.270 nan 0.000 0.452 52 D N 0.367 120.805 120.400 0.063 0.000 2.097 52 D HA -0.156 4.485 4.640 0.001 0.000 0.197 52 D C 1.445 177.775 176.300 0.050 0.000 0.984 52 D CA 0.933 54.963 54.000 0.049 0.000 0.826 52 D CB -0.173 40.665 40.800 0.064 0.000 0.973 52 D HN 0.170 nan 8.370 nan 0.000 0.460 53 F N 1.327 121.273 119.950 -0.007 0.000 2.069 53 F HA -0.159 4.369 4.527 0.002 0.000 0.298 53 F C 1.713 177.507 175.800 -0.011 0.000 1.113 53 F CA 1.339 59.334 58.000 -0.008 0.000 1.214 53 F CB -0.537 38.457 39.000 -0.010 0.000 0.978 53 F HN -0.069 nan 8.300 nan 0.000 0.474 54 L N 0.444 121.337 121.223 -0.549 0.000 2.187 54 L HA -0.245 4.096 4.340 0.001 0.000 0.213 54 L C 2.092 178.749 176.870 -0.355 0.000 1.100 54 L CA 1.789 56.280 54.840 -0.582 0.000 0.765 54 L CB -0.953 40.973 42.059 -0.221 0.000 0.904 54 L HN 0.354 nan 8.230 nan 0.000 0.437 55 N N -0.738 117.835 118.700 -0.212 0.000 2.207 55 N HA -0.156 4.585 4.740 0.001 0.000 0.182 55 N C 1.802 177.233 175.510 -0.132 0.000 1.020 55 N CA 0.588 53.559 53.050 -0.132 0.000 0.858 55 N CB 0.007 38.452 38.487 -0.070 0.000 0.991 55 N HN 0.414 nan 8.380 nan 0.000 0.427 56 Q N 1.104 120.817 119.800 -0.145 0.000 2.096 56 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 56 Q C 1.638 177.566 176.000 -0.119 0.000 0.982 56 Q CA 1.229 56.972 55.803 -0.100 0.000 0.850 56 Q CB -0.012 28.692 28.738 -0.057 0.000 0.901 56 Q HN 0.440 nan 8.270 nan 0.000 0.422 57 E N -0.070 119.986 120.200 -0.239 0.000 2.031 57 E HA -0.173 4.178 4.350 0.001 0.000 0.193 57 E C 2.256 178.802 176.600 -0.091 0.000 0.994 57 E CA 1.736 58.016 56.400 -0.200 0.000 0.800 57 E CB -0.133 29.336 29.700 -0.385 0.000 0.752 57 E HN 0.508 nan 8.360 nan 0.000 0.447 58 T N -0.063 114.418 114.554 -0.122 0.000 2.833 58 T HA -0.119 4.232 4.350 0.001 0.000 0.269 58 T C 1.576 176.294 174.700 0.031 0.000 1.054 58 T CA 1.240 63.319 62.100 -0.035 0.000 1.135 58 T CB -0.139 68.687 68.868 -0.070 0.000 0.869 58 T HN -0.041 nan 8.240 nan 0.000 0.466 59 N N 0.978 119.671 118.700 -0.012 0.000 2.207 59 N HA 0.021 4.762 4.740 0.001 0.000 0.182 59 N C 2.107 177.613 175.510 -0.006 0.000 1.020 59 N CA 1.552 54.593 53.050 -0.013 0.000 0.858 59 N CB -0.858 37.613 38.487 -0.027 0.000 0.991 59 N HN 0.469 nan 8.380 nan 0.000 0.427 60 T N 1.002 115.561 114.554 0.009 0.000 2.708 60 T HA -0.087 4.264 4.350 0.001 0.000 0.266 60 T C 1.655 176.377 174.700 0.035 0.000 1.037 60 T CA 0.709 62.819 62.100 0.016 0.000 1.146 60 T CB -0.425 68.461 68.868 0.029 0.000 0.865 60 T HN 0.133 nan 8.240 nan 0.000 0.435 61 F N 1.947 121.848 119.950 -0.082 0.000 2.095 61 F HA -0.039 4.489 4.527 0.001 0.000 0.298 61 F C 2.337 178.069 175.800 -0.114 0.000 1.104 61 F CA 1.414 59.364 58.000 -0.084 0.000 1.232 61 F CB -0.225 38.727 39.000 -0.080 0.000 0.987 61 F HN -0.046 nan 8.300 nan 0.000 0.475 62 K N -0.431 119.942 120.400 -0.045 0.000 2.209 62 K HA -0.191 4.130 4.320 0.001 0.000 0.204 62 K C 2.082 178.502 176.600 -0.300 0.000 1.048 62 K CA 1.256 57.412 56.287 -0.219 0.000 0.940 62 K CB -0.025 32.408 32.500 -0.111 0.000 0.729 62 K HN 0.257 nan 8.250 nan 0.000 0.451 63 Q N -0.101 119.586 119.800 -0.189 0.000 2.123 63 Q HA -0.131 4.210 4.340 0.001 0.000 0.199 63 Q C 1.954 177.837 176.000 -0.194 0.000 0.966 63 Q CA 1.268 56.973 55.803 -0.163 0.000 0.845 63 Q CB -0.118 28.566 28.738 -0.090 0.000 0.907 63 Q HN 0.441 nan 8.270 nan 0.000 0.439 64 M N -0.070 119.396 119.600 -0.223 0.000 2.132 64 M HA -0.121 4.360 4.480 0.001 0.000 0.263 64 M C 1.839 177.956 176.300 -0.306 0.000 1.065 64 M CA 1.048 56.211 55.300 -0.227 0.000 1.122 64 M CB 0.164 32.641 32.600 -0.205 0.000 1.365 64 M HN -0.026 nan 8.290 nan 0.000 0.411 65 V N 0.746 120.366 119.914 -0.491 0.000 2.427 65 V HA -0.245 3.876 4.120 0.001 0.000 0.248 65 V C 1.854 177.755 176.094 -0.321 0.000 1.051 65 V CA 1.921 63.942 62.300 -0.464 0.000 1.048 65 V CB -0.844 30.602 31.823 -0.629 0.000 0.666 65 V HN 0.524 nan 8.190 nan 0.000 0.456 66 E N -0.131 119.813 120.200 -0.426 0.000 2.333 66 E HA -0.194 4.156 4.350 0.001 0.000 0.198 66 E C 1.964 178.540 176.600 -0.040 0.000 1.007 66 E CA 0.611 56.862 56.400 -0.247 0.000 0.845 66 E CB -0.111 29.430 29.700 -0.265 0.000 0.766 66 E HN 0.563 nan 8.360 nan 0.000 0.507 67 K N 0.211 120.565 120.400 -0.076 0.000 2.555 67 K HA -0.039 4.282 4.320 0.001 0.000 0.193 67 K C 1.639 178.238 176.600 -0.002 0.000 1.032 67 K CA 0.419 56.685 56.287 -0.035 0.000 1.004 67 K CB 0.148 32.617 32.500 -0.051 0.000 0.804 67 K HN 0.209 nan 8.250 nan 0.000 0.496 68 I N 0.698 121.283 120.570 0.024 0.000 2.339 68 I HA -0.206 3.964 4.170 0.001 0.000 0.245 68 I C 2.456 178.609 176.117 0.059 0.000 1.096 68 I CA 0.877 62.204 61.300 0.045 0.000 1.408 68 I CB -0.108 37.932 38.000 0.066 0.000 1.092 68 I HN 0.072 nan 8.210 nan 0.000 0.423 69 K N 1.891 122.356 120.400 0.109 0.000 2.057 69 K HA -0.178 4.143 4.320 0.001 0.000 0.206 69 K C 1.995 178.622 176.600 0.044 0.000 1.050 69 K CA 1.442 57.772 56.287 0.072 0.000 0.935 69 K CB 0.040 32.611 32.500 0.119 0.000 0.715 69 K HN 0.179 nan 8.250 nan 0.000 0.439 70 K N 0.557 120.984 120.400 0.045 0.000 2.280 70 K HA -0.089 4.232 4.320 0.001 0.000 0.202 70 K C 2.056 178.664 176.600 0.013 0.000 1.047 70 K CA 1.526 57.827 56.287 0.024 0.000 0.942 70 K CB -0.031 32.478 32.500 0.015 0.000 0.739 70 K HN 0.283 nan 8.250 nan 0.000 0.457 71 S N -0.719 114.989 115.700 0.013 0.000 2.527 71 S HA 0.063 4.534 4.470 0.001 0.000 0.222 71 S C 1.509 176.113 174.600 0.007 0.000 0.985 71 S CA 0.568 58.773 58.200 0.008 0.000 0.921 71 S CB 0.219 63.424 63.200 0.007 0.000 0.772 71 S HN 0.437 nan 8.310 nan 0.000 0.529 72 G N 0.758 109.563 108.800 0.008 0.000 2.175 72 G HA2 -0.094 3.867 3.960 0.001 0.000 0.244 72 G HA3 -0.094 3.867 3.960 0.001 0.000 0.244 72 G C 0.270 175.172 174.900 0.002 0.000 0.982 72 G CA -0.080 45.022 45.100 0.003 0.000 0.641 72 G HN 1.325 nan 8.290 nan 0.000 0.527 73 A N 0.535 123.359 122.820 0.006 0.000 2.511 73 A HA 0.513 4.834 4.320 0.001 0.000 0.242 73 A C 1.162 178.750 177.584 0.006 0.000 1.069 73 A CA 1.106 53.148 52.037 0.008 0.000 0.763 73 A CB 0.150 19.159 19.000 0.015 0.000 1.001 73 A HN 1.141 nan 8.150 nan 0.000 0.498 74 N N 0.614 119.319 118.700 0.008 0.000 2.171 74 N HA 0.212 4.953 4.740 0.001 0.000 0.212 74 N C -0.730 174.804 175.510 0.041 0.000 1.184 74 N CA 0.062 53.119 53.050 0.012 0.000 0.888 74 N CB 0.567 39.056 38.487 0.003 0.000 1.038 74 N HN 0.249 nan 8.380 nan 0.000 0.517 75 V N 0.650 120.590 119.914 0.044 0.000 2.777 75 V HA 0.471 4.591 4.120 0.001 0.000 0.306 75 V C -1.359 174.778 176.094 0.072 0.000 1.112 75 V CA -1.078 61.272 62.300 0.082 0.000 0.917 75 V CB 2.371 34.208 31.823 0.024 0.000 1.018 75 V HN -0.027 nan 8.190 nan 0.000 0.426 76 V N 7.069 127.044 119.914 0.102 0.000 2.482 76 V HA 0.639 4.760 4.120 0.001 0.000 0.295 76 V C -1.126 175.020 176.094 0.086 0.000 1.026 76 V CA -0.302 62.042 62.300 0.072 0.000 0.856 76 V CB 1.625 33.479 31.823 0.053 0.000 1.001 76 V HN 0.733 nan 8.190 nan 0.000 0.424 77 L N 7.429 128.692 121.223 0.066 0.000 2.283 77 L HA 0.505 4.846 4.340 0.001 0.000 0.281 77 L C 0.018 176.913 176.870 0.043 0.000 1.033 77 L CA -0.315 54.562 54.840 0.063 0.000 0.848 77 L CB 1.227 43.318 42.059 0.052 0.000 1.226 77 L HN 0.723 nan 8.230 nan 0.000 0.429 78 C N 2.671 121.996 119.300 0.042 0.000 2.388 78 C HA 0.129 4.590 4.460 0.001 0.000 0.362 78 C C 1.672 176.680 174.990 0.031 0.000 1.266 78 C CA -0.287 58.752 59.018 0.036 0.000 2.028 78 C CB 1.212 28.976 27.740 0.040 0.000 2.440 78 C HN 0.986 nan 8.230 nan 0.000 0.547 79 Q N 2.371 122.187 119.800 0.027 0.000 2.230 79 Q HA -0.015 4.326 4.340 0.001 0.000 0.202 79 Q C 0.565 176.579 176.000 0.023 0.000 0.963 79 Q CA 1.427 57.243 55.803 0.022 0.000 0.866 79 Q CB 0.221 28.970 28.738 0.019 0.000 0.931 79 Q HN 0.691 nan 8.270 nan 0.000 0.452 80 K N -1.010 119.408 120.400 0.029 0.000 2.502 80 K HA 0.454 4.775 4.320 0.001 0.000 0.256 80 K C -0.325 176.296 176.600 0.036 0.000 1.053 80 K CA -0.073 56.233 56.287 0.031 0.000 1.002 80 K CB 0.529 33.051 32.500 0.036 0.000 1.384 80 K HN 0.147 nan 8.250 nan 0.000 0.537 81 G N 0.059 108.882 108.800 0.039 0.000 2.539 81 G HA2 0.486 4.447 3.960 0.001 0.000 0.258 81 G HA3 0.486 4.447 3.960 0.001 0.000 0.258 81 G C -0.679 174.258 174.900 0.062 0.000 1.202 81 G CA -0.422 44.703 45.100 0.043 0.000 0.851 81 G HN 0.368 nan 8.290 nan 0.000 0.556 82 I N 1.326 121.936 120.570 0.065 0.000 2.418 82 I HA 0.191 4.362 4.170 0.001 0.000 0.287 82 I C -0.544 175.627 176.117 0.091 0.000 1.008 82 I CA -0.904 60.449 61.300 0.089 0.000 1.104 82 I CB 1.945 39.986 38.000 0.069 0.000 1.264 82 I HN 0.674 nan 8.210 nan 0.000 0.438 83 D N 3.378 123.851 120.400 0.122 0.000 2.371 83 D HA 0.038 4.679 4.640 0.001 0.000 0.242 83 D C 0.510 176.866 176.300 0.094 0.000 1.218 83 D CA -0.228 53.824 54.000 0.086 0.000 0.945 83 D CB 0.891 41.713 40.800 0.037 0.000 1.137 83 D HN 0.362 nan 8.370 nan 0.000 0.464 84 D N -0.220 120.221 120.400 0.068 0.000 2.149 84 D HA -0.126 4.515 4.640 0.001 0.000 0.198 84 D C 2.009 178.356 176.300 0.079 0.000 0.990 84 D CA 0.827 54.869 54.000 0.070 0.000 0.839 84 D CB -0.200 40.637 40.800 0.063 0.000 0.948 84 D HN 0.276 nan 8.370 nan 0.000 0.460 85 V N 0.871 120.849 119.914 0.105 0.000 2.358 85 V HA -0.198 3.922 4.120 0.001 0.000 0.246 85 V C 2.397 178.612 176.094 0.201 0.000 1.047 85 V CA 1.756 64.145 62.300 0.149 0.000 1.035 85 V CB -0.740 31.189 31.823 0.176 0.000 0.658 85 V HN 0.211 nan 8.190 nan 0.000 0.452 86 A N -0.886 122.074 122.820 0.233 0.000 2.014 86 A HA -0.186 4.135 4.320 0.001 0.000 0.218 86 A C 2.182 179.823 177.584 0.095 0.000 1.163 86 A CA 1.290 53.428 52.037 0.169 0.000 0.652 86 A CB -0.334 18.769 19.000 0.171 0.000 0.808 86 A HN 0.618 nan 8.150 nan 0.000 0.449 87 Q N -1.424 118.391 119.800 0.025 0.000 2.079 87 Q HA -0.203 4.138 4.340 0.001 0.000 0.200 87 Q C 2.016 177.815 176.000 -0.335 0.000 0.974 87 Q CA 1.667 57.376 55.803 -0.157 0.000 0.840 87 Q CB -0.329 28.289 28.738 -0.200 0.000 0.898 87 Q HN 0.925 nan 8.270 nan 0.000 0.430 88 H N -0.106 118.781 119.070 -0.306 0.000 2.293 88 H HA -0.218 4.338 4.556 0.001 0.000 0.300 88 H C 1.891 177.170 175.328 -0.081 0.000 1.082 88 H CA 2.006 57.918 56.048 -0.226 0.000 1.308 88 H CB -0.318 29.405 29.762 -0.065 0.000 1.375 88 H HN 0.304 nan 8.280 nan 0.000 0.495 89 Y N 0.722 120.976 120.300 -0.076 0.000 2.070 89 Y HA -0.240 4.311 4.550 0.001 0.000 0.280 89 Y C 2.200 178.018 175.900 -0.136 0.000 1.148 89 Y CA 1.819 59.862 58.100 -0.096 0.000 1.125 89 Y CB -0.564 37.879 38.460 -0.029 0.000 0.975 89 Y HN 0.215 nan 8.280 nan 0.000 0.492 90 L N 0.159 121.268 121.223 -0.189 0.000 2.079 90 L HA -0.254 4.087 4.340 0.001 0.000 0.210 90 L C 2.712 179.428 176.870 -0.256 0.000 1.081 90 L CA 1.860 56.554 54.840 -0.244 0.000 0.752 90 L CB -2.208 39.815 42.059 -0.061 0.000 0.896 90 L HN 0.489 nan 8.230 nan 0.000 0.433 91 A N 0.170 122.841 122.820 -0.248 0.000 1.877 91 A HA -0.247 4.073 4.320 0.001 0.000 0.216 91 A C 2.470 179.922 177.584 -0.219 0.000 1.186 91 A CA 1.873 53.797 52.037 -0.189 0.000 0.620 91 A CB -0.490 18.414 19.000 -0.161 0.000 0.822 91 A HN 0.355 nan 8.150 nan 0.000 0.443 92 K N -0.484 119.717 120.400 -0.330 0.000 2.147 92 K HA -0.166 4.154 4.320 0.001 0.000 0.205 92 K C 1.134 177.579 176.600 -0.258 0.000 1.049 92 K CA 1.524 57.638 56.287 -0.289 0.000 0.936 92 K CB -0.045 32.262 32.500 -0.322 0.000 0.722 92 K HN 0.345 nan 8.250 nan 0.000 0.446 93 E N -0.537 119.450 120.200 -0.355 0.000 2.481 93 E HA 0.013 4.364 4.350 0.001 0.000 0.195 93 E C 1.014 177.509 176.600 -0.174 0.000 1.047 93 E CA 0.797 57.014 56.400 -0.304 0.000 0.867 93 E CB 0.239 29.663 29.700 -0.460 0.000 0.858 93 E HN 0.560 nan 8.360 nan 0.000 0.513 94 G N 1.741 110.456 108.800 -0.142 0.000 2.160 94 G HA2 -0.305 3.656 3.960 0.001 0.000 0.251 94 G HA3 -0.305 3.656 3.960 0.001 0.000 0.251 94 G C 0.257 175.136 174.900 -0.034 0.000 1.008 94 G CA 0.267 45.326 45.100 -0.069 0.000 0.724 94 G HN 0.292 nan 8.290 nan 0.000 0.514 95 I N 0.262 120.794 120.570 -0.062 0.000 2.371 95 I HA 0.291 4.462 4.170 0.001 0.000 0.290 95 I C 0.610 176.757 176.117 0.051 0.000 1.028 95 I CA -1.101 60.197 61.300 -0.004 0.000 1.345 95 I CB 0.734 38.710 38.000 -0.039 0.000 1.407 95 I HN 0.155 nan 8.210 nan 0.000 0.501 96 Y N 7.032 127.321 120.300 -0.019 0.000 2.480 96 Y HA 0.506 5.057 4.550 0.001 0.000 0.341 96 Y C 0.087 175.990 175.900 0.005 0.000 1.031 96 Y CA -0.553 57.547 58.100 0.000 0.000 1.295 96 Y CB 0.455 38.919 38.460 0.006 0.000 1.162 96 Y HN 0.612 nan 8.280 nan 0.000 0.523 97 A N 5.466 128.244 122.820 -0.070 0.000 2.374 97 A HA 0.857 5.178 4.320 0.001 0.000 0.317 97 A C -1.682 175.873 177.584 -0.049 0.000 1.094 97 A CA -0.691 51.350 52.037 0.007 0.000 0.765 97 A CB 1.397 20.397 19.000 -0.000 0.000 1.268 97 A HN 0.538 nan 8.150 nan 0.000 0.438 98 V N 2.238 122.177 119.914 0.041 0.000 2.760 98 V HA 0.645 4.766 4.120 0.001 0.000 0.309 98 V C -0.110 176.006 176.094 0.037 0.000 1.077 98 V CA -0.729 61.592 62.300 0.035 0.000 0.910 98 V CB 1.911 33.791 31.823 0.095 0.000 1.008 98 V HN 1.164 nan 8.190 nan 0.000 0.424 99 R N 2.480 122.996 120.500 0.026 0.000 2.923 99 R HA 0.861 5.202 4.340 0.001 0.000 0.252 99 R C -0.232 176.082 176.300 0.023 0.000 1.130 99 R CA -1.002 55.115 56.100 0.029 0.000 1.043 99 R CB 0.849 31.168 30.300 0.032 0.000 1.205 99 R HN 0.345 nan 8.270 nan 0.000 0.495 100 R N -0.650 119.864 120.500 0.023 0.000 3.516 100 R HA -0.115 4.226 4.340 0.001 0.000 0.271 100 R C -0.838 175.470 176.300 0.013 0.000 1.098 100 R CA 0.722 56.832 56.100 0.017 0.000 0.732 100 R CB -2.183 28.125 30.300 0.014 0.000 1.152 100 R HN 0.442 nan 8.270 nan 0.000 0.455 101 V N 1.361 121.285 119.914 0.015 0.000 2.521 101 V HA 0.033 4.154 4.120 0.001 0.000 0.286 101 V C 1.163 177.261 176.094 0.007 0.000 1.034 101 V CA -0.132 62.174 62.300 0.011 0.000 1.045 101 V CB 1.070 32.903 31.823 0.016 0.000 0.974 101 V HN 0.221 nan 8.190 nan 0.000 0.480 102 K N 3.890 124.291 120.400 0.001 0.000 2.518 102 K HA -0.029 4.292 4.320 0.001 0.000 0.276 102 K C 1.308 177.910 176.600 0.002 0.000 0.974 102 K CA 0.049 56.336 56.287 0.001 0.000 0.986 102 K CB 0.566 33.064 32.500 -0.004 0.000 0.901 102 K HN 0.589 nan 8.250 nan 0.000 0.497 103 K N 1.818 122.220 120.400 0.003 0.000 2.063 103 K HA -0.222 4.099 4.320 0.001 0.000 0.208 103 K C 1.882 178.484 176.600 0.002 0.000 1.048 103 K CA 2.179 58.469 56.287 0.004 0.000 0.928 103 K CB -0.060 32.443 32.500 0.005 0.000 0.713 103 K HN 0.705 nan 8.250 nan 0.000 0.442 104 S N 0.957 116.658 115.700 0.000 0.000 2.370 104 S HA -0.186 4.285 4.470 0.001 0.000 0.226 104 S C 1.522 176.120 174.600 -0.003 0.000 1.033 104 S CA 1.580 59.780 58.200 -0.001 0.000 1.011 104 S CB -0.522 62.677 63.200 -0.002 0.000 0.852 104 S HN 0.326 nan 8.310 nan 0.000 0.457 105 D N 1.422 121.819 120.400 -0.005 0.000 2.117 105 D HA -0.012 4.628 4.640 0.001 0.000 0.197 105 D C 2.046 178.344 176.300 -0.004 0.000 0.987 105 D CA 1.082 55.077 54.000 -0.008 0.000 0.829 105 D CB -0.300 40.493 40.800 -0.013 0.000 0.961 105 D HN 0.302 nan 8.370 nan 0.000 0.460 106 M N 0.633 120.234 119.600 0.001 0.000 2.117 106 M HA -0.113 4.368 4.480 0.001 0.000 0.262 106 M C 1.979 178.281 176.300 0.003 0.000 1.065 106 M CA 1.314 56.616 55.300 0.004 0.000 1.114 106 M CB -0.920 31.685 32.600 0.007 0.000 1.361 106 M HN 0.120 nan 8.290 nan 0.000 0.408 107 E N 0.040 120.242 120.200 0.002 0.000 2.072 107 E HA -0.160 4.191 4.350 0.001 0.000 0.191 107 E C 2.093 178.694 176.600 0.001 0.000 0.985 107 E CA 0.984 57.385 56.400 0.002 0.000 0.801 107 E CB -0.069 29.632 29.700 0.002 0.000 0.750 107 E HN 0.518 nan 8.360 nan 0.000 0.452 108 K N 0.828 121.228 120.400 0.000 0.000 2.002 108 K HA -0.129 4.191 4.320 0.001 0.000 0.209 108 K C 2.275 178.875 176.600 -0.000 0.000 1.048 108 K CA 1.054 57.341 56.287 -0.000 0.000 0.930 108 K CB -0.276 32.223 32.500 -0.002 0.000 0.714 108 K HN 0.050 nan 8.250 nan 0.000 0.438 109 L N 0.870 122.092 121.223 -0.001 0.000 2.043 109 L HA -0.285 4.056 4.340 0.001 0.000 0.212 109 L C 2.597 179.467 176.870 0.000 0.000 1.075 109 L CA 1.352 56.191 54.840 -0.001 0.000 0.752 109 L CB -0.629 41.429 42.059 -0.001 0.000 0.891 109 L HN 0.276 nan 8.230 nan 0.000 0.432 110 A N -0.033 122.788 122.820 0.002 0.000 1.851 110 A HA -0.291 4.030 4.320 0.001 0.000 0.216 110 A C 2.319 179.904 177.584 0.002 0.000 1.195 110 A CA 2.240 54.278 52.037 0.002 0.000 0.622 110 A CB -0.523 18.479 19.000 0.003 0.000 0.831 110 A HN 0.228 nan 8.150 nan 0.000 0.444 111 K N -0.216 120.185 120.400 0.002 0.000 2.147 111 K HA 0.063 4.384 4.320 0.001 0.000 0.205 111 K C 1.830 178.431 176.600 0.002 0.000 1.049 111 K CA 1.457 57.745 56.287 0.002 0.000 0.936 111 K CB -0.430 32.071 32.500 0.002 0.000 0.722 111 K HN 0.380 nan 8.250 nan 0.000 0.446 112 A N -0.722 122.099 122.820 0.002 0.000 2.072 112 A HA -0.033 4.288 4.320 0.001 0.000 0.216 112 A C 1.881 179.465 177.584 0.000 0.000 1.156 112 A CA 1.596 53.634 52.037 0.002 0.000 0.701 112 A CB -0.441 18.560 19.000 0.003 0.000 0.816 112 A HN 0.487 nan 8.150 nan 0.000 0.458 113 T N -5.731 108.823 114.554 -0.000 0.000 2.985 113 T HA 0.414 4.765 4.350 0.001 0.000 0.254 113 T C 1.267 175.966 174.700 -0.001 0.000 1.021 113 T CA 1.097 63.196 62.100 -0.002 0.000 0.957 113 T CB 0.200 69.066 68.868 -0.003 0.000 1.047 113 T HN 1.627 nan 8.240 nan 0.000 0.511 114 G N 1.457 110.257 108.800 -0.000 0.000 2.198 114 G HA2 0.073 4.033 3.960 0.001 0.000 0.257 114 G HA3 0.073 4.033 3.960 0.001 0.000 0.257 114 G C 0.163 175.063 174.900 0.001 0.000 1.042 114 G CA -0.057 45.043 45.100 0.000 0.000 0.791 114 G HN 1.188 nan 8.290 nan 0.000 0.502 115 A N -0.459 122.362 122.820 0.001 0.000 2.306 115 A HA 0.824 5.145 4.320 0.001 0.000 0.330 115 A C 0.210 177.796 177.584 0.003 0.000 1.146 115 A CA -0.603 51.436 52.037 0.002 0.000 0.827 115 A CB 1.025 20.027 19.000 0.003 0.000 1.178 115 A HN 0.145 nan 8.150 nan 0.000 0.490 116 K N 2.076 122.478 120.400 0.004 0.000 2.293 116 K HA 0.353 4.673 4.320 0.001 0.000 0.267 116 K C -0.726 175.878 176.600 0.005 0.000 1.010 116 K CA -0.167 56.123 56.287 0.004 0.000 0.875 116 K CB 1.184 33.686 32.500 0.003 0.000 1.106 116 K HN 0.652 nan 8.250 nan 0.000 0.450 117 I N 4.373 124.947 120.570 0.006 0.000 2.680 117 I HA -0.082 4.088 4.170 0.001 0.000 0.286 117 I C 0.821 176.943 176.117 0.008 0.000 1.144 117 I CA -0.241 61.063 61.300 0.008 0.000 1.370 117 I CB -0.168 37.837 38.000 0.008 0.000 1.420 117 I HN 0.167 nan 8.210 nan 0.000 0.540 118 V N 2.758 122.677 119.914 0.008 0.000 2.546 118 V HA 0.269 4.390 4.120 0.001 0.000 0.284 118 V C 1.106 177.206 176.094 0.010 0.000 1.050 118 V CA -0.180 62.124 62.300 0.007 0.000 0.981 118 V CB 1.108 32.934 31.823 0.005 0.000 0.990 118 V HN 0.828 nan 8.190 nan 0.000 0.474 119 T N -0.813 113.747 114.554 0.010 0.000 3.060 119 T HA 0.207 4.558 4.350 0.001 0.000 0.249 119 T C 0.199 174.907 174.700 0.014 0.000 1.079 119 T CA 0.452 62.559 62.100 0.013 0.000 1.013 119 T CB -0.180 68.696 68.868 0.012 0.000 0.975 119 T HN 0.798 nan 8.240 nan 0.000 0.518 120 D N -0.132 120.274 120.400 0.010 0.000 2.857 120 D HA 0.326 4.967 4.640 0.001 0.000 0.227 120 D C 0.775 177.075 176.300 -0.000 0.000 1.192 120 D CA -0.895 53.110 54.000 0.008 0.000 0.857 120 D CB 1.651 42.456 40.800 0.008 0.000 1.645 120 D HN -0.174 nan 8.370 nan 0.000 0.482 121 L N 1.814 123.032 121.223 -0.008 0.000 2.201 121 L HA -0.087 4.254 4.340 0.001 0.000 0.212 121 L C 1.280 178.137 176.870 -0.021 0.000 1.105 121 L CA 1.319 56.146 54.840 -0.022 0.000 0.775 121 L CB -0.655 41.375 42.059 -0.049 0.000 0.913 121 L HN 0.564 nan 8.230 nan 0.000 0.440 122 D N -1.743 118.648 120.400 -0.015 0.000 2.378 122 D HA -0.147 4.494 4.640 0.001 0.000 0.227 122 D C 0.926 177.221 176.300 -0.007 0.000 1.012 122 D CA 0.461 54.454 54.000 -0.013 0.000 0.905 122 D CB -0.157 40.638 40.800 -0.009 0.000 0.895 122 D HN 0.213 nan 8.370 nan 0.000 0.532 123 D N -0.162 120.235 120.400 -0.005 0.000 2.398 123 D HA 0.106 4.747 4.640 0.001 0.000 0.210 123 D C 0.415 176.713 176.300 -0.002 0.000 1.094 123 D CA -0.289 53.709 54.000 -0.002 0.000 0.839 123 D CB 0.805 41.606 40.800 0.000 0.000 0.963 123 D HN 0.261 nan 8.370 nan 0.000 0.506 124 L N 2.376 123.597 121.223 -0.005 0.000 2.385 124 L HA 0.148 4.489 4.340 0.001 0.000 0.281 124 L C 0.348 177.217 176.870 -0.002 0.000 1.106 124 L CA 0.469 55.307 54.840 -0.003 0.000 0.856 124 L CB 0.297 42.354 42.059 -0.005 0.000 1.186 124 L HN 0.012 nan 8.230 nan 0.000 0.453 125 T N 0.511 115.065 114.554 -0.000 0.000 2.865 125 T HA 0.432 4.783 4.350 0.001 0.000 0.294 125 T C -2.209 172.491 174.700 0.001 0.000 1.119 125 T CA -1.672 60.428 62.100 0.000 0.000 1.007 125 T CB 1.859 70.726 68.868 -0.000 0.000 1.225 125 T HN 0.130 nan 8.240 nan 0.000 0.515 126 P HA -0.124 nan 4.420 nan 0.000 0.217 126 P C 1.736 179.037 177.300 0.001 0.000 1.148 126 P CA 1.511 64.612 63.100 0.001 0.000 0.828 126 P CB -0.042 31.659 31.700 0.001 0.000 0.783 127 S N -1.220 114.481 115.700 0.001 0.000 2.461 127 S HA -0.065 4.406 4.470 0.001 0.000 0.228 127 S C 1.662 176.263 174.600 0.001 0.000 1.005 127 S CA 0.967 59.168 58.200 0.001 0.000 0.942 127 S CB -1.507 61.693 63.200 0.000 0.000 0.776 127 S HN 0.152 nan 8.310 nan 0.000 0.514 128 V N -0.527 119.388 119.914 0.001 0.000 3.620 128 V HA 0.451 4.572 4.120 0.001 0.000 0.286 128 V C 0.384 176.480 176.094 0.003 0.000 1.288 128 V CA -0.365 61.936 62.300 0.002 0.000 1.178 128 V CB -1.210 30.615 31.823 0.003 0.000 0.986 128 V HN 0.388 nan 8.190 nan 0.000 0.431 129 L N 1.112 122.336 121.223 0.002 0.000 2.416 129 L HA 0.803 5.144 4.340 0.001 0.000 0.262 129 L C 0.920 177.790 176.870 0.001 0.000 1.093 129 L CA 0.116 54.957 54.840 0.002 0.000 0.801 129 L CB 0.803 42.864 42.059 0.002 0.000 1.191 129 L HN 0.303 nan 8.230 nan 0.000 0.459 130 G N 0.070 108.870 108.800 0.000 0.000 2.471 130 G HA2 0.600 4.560 3.960 0.001 0.000 0.332 130 G HA3 0.600 4.560 3.960 0.001 0.000 0.332 130 G C -1.244 173.653 174.900 -0.005 0.000 1.176 130 G CA -0.270 44.829 45.100 -0.002 0.000 0.949 130 G HN 0.503 nan 8.290 nan 0.000 0.488 131 E N -0.942 119.254 120.200 -0.006 0.000 2.227 131 E HA 0.725 5.076 4.350 0.001 0.000 0.268 131 E C -0.317 176.276 176.600 -0.011 0.000 0.907 131 E CA -0.316 56.079 56.400 -0.009 0.000 0.786 131 E CB 2.117 31.812 29.700 -0.007 0.000 1.191 131 E HN 0.799 nan 8.360 nan 0.000 0.411 132 A N 2.170 124.981 122.820 -0.016 0.000 2.532 132 A HA 0.329 4.649 4.320 0.001 0.000 0.296 132 A C 0.232 177.803 177.584 -0.022 0.000 1.058 132 A CA -0.588 51.438 52.037 -0.018 0.000 0.729 132 A CB 1.080 20.066 19.000 -0.023 0.000 1.285 132 A HN 0.493 nan 8.150 nan 0.000 0.396 133 E N 0.440 120.630 120.200 -0.017 0.000 2.160 133 E HA -0.078 4.273 4.350 0.001 0.000 0.195 133 E C 0.469 177.053 176.600 -0.026 0.000 0.991 133 E CA 1.995 58.383 56.400 -0.019 0.000 0.810 133 E CB 0.276 29.967 29.700 -0.015 0.000 0.742 133 E HN 0.751 nan 8.360 nan 0.000 0.466 134 T N -0.584 113.952 114.554 -0.031 0.000 3.295 134 T HA 0.347 4.698 4.350 0.001 0.000 0.331 134 T C -1.615 173.049 174.700 -0.061 0.000 1.142 134 T CA -0.573 61.501 62.100 -0.043 0.000 1.078 134 T CB 1.088 69.936 68.868 -0.033 0.000 1.150 134 T HN -0.244 nan 8.240 nan 0.000 0.465 135 V N 6.250 126.092 119.914 -0.119 0.000 2.409 135 V HA 0.729 4.850 4.120 0.001 0.000 0.291 135 V C -0.294 175.626 176.094 -0.291 0.000 1.020 135 V CA -0.449 61.720 62.300 -0.218 0.000 0.848 135 V CB 1.389 33.013 31.823 -0.332 0.000 0.990 135 V HN 0.956 nan 8.190 nan 0.000 0.430 136 E N 3.271 123.360 120.200 -0.184 0.000 2.412 136 E HA 0.612 4.963 4.350 0.001 0.000 0.279 136 E C -1.268 175.413 176.600 0.134 0.000 0.984 136 E CA -0.977 55.387 56.400 -0.060 0.000 0.788 136 E CB 2.638 32.347 29.700 0.016 0.000 1.277 136 E HN 0.503 nan 8.360 nan 0.000 0.455 137 E N 1.445 121.800 120.200 0.258 0.000 2.179 137 E HA 0.414 4.765 4.350 0.001 0.000 0.275 137 E C -0.990 175.745 176.600 0.226 0.000 0.945 137 E CA -0.703 55.880 56.400 0.304 0.000 0.792 137 E CB 1.274 31.169 29.700 0.326 0.000 1.125 137 E HN 0.607 nan 8.360 nan 0.000 0.397 138 R N 1.868 122.520 120.500 0.255 0.000 2.692 138 R HA 0.425 4.765 4.340 0.001 0.000 0.269 138 R C -1.168 175.240 176.300 0.180 0.000 1.030 138 R CA -1.075 55.132 56.100 0.179 0.000 0.882 138 R CB 0.989 31.357 30.300 0.113 0.000 1.250 138 R HN 0.170 nan 8.270 nan 0.000 0.465 139 K N 1.633 122.099 120.400 0.110 0.000 2.312 139 K HA 0.298 4.619 4.320 0.001 0.000 0.287 139 K C -0.466 176.194 176.600 0.101 0.000 1.062 139 K CA -0.421 55.921 56.287 0.091 0.000 0.934 139 K CB 0.715 33.248 32.500 0.055 0.000 1.027 139 K HN 0.334 nan 8.250 nan 0.000 0.478 140 I N 3.642 124.283 120.570 0.120 0.000 2.502 140 I HA 0.189 4.360 4.170 0.001 0.000 0.276 140 I C 0.954 177.117 176.117 0.077 0.000 1.057 140 I CA 0.210 61.583 61.300 0.122 0.000 1.163 140 I CB -0.168 37.956 38.000 0.206 0.000 1.288 140 I HN 0.997 nan 8.210 nan 0.000 0.479 141 G N 6.522 115.354 108.800 0.053 0.000 2.514 141 G HA2 -0.256 3.704 3.960 0.001 0.000 0.265 141 G HA3 -0.256 3.704 3.960 0.001 0.000 0.265 141 G C 0.310 175.230 174.900 0.034 0.000 1.150 141 G CA 0.394 45.517 45.100 0.038 0.000 0.959 141 G HN 0.642 nan 8.290 nan 0.000 0.556 142 D N 1.517 121.935 120.400 0.029 0.000 2.460 142 D HA 0.333 4.973 4.640 0.001 0.000 0.229 142 D C -0.402 175.913 176.300 0.025 0.000 1.170 142 D CA 0.275 54.289 54.000 0.024 0.000 0.827 142 D CB 0.178 40.989 40.800 0.017 0.000 0.973 142 D HN 0.302 nan 8.370 nan 0.000 0.496 143 D N 0.504 120.925 120.400 0.035 0.000 2.527 143 D HA 0.351 4.992 4.640 0.001 0.000 0.233 143 D C -0.213 176.117 176.300 0.050 0.000 1.063 143 D CA -0.540 53.481 54.000 0.034 0.000 0.880 143 D CB 1.776 42.594 40.800 0.029 0.000 1.457 143 D HN -0.034 nan 8.370 nan 0.000 0.475 144 R N 1.577 122.103 120.500 0.042 0.000 2.275 144 R HA 0.517 4.858 4.340 0.001 0.000 0.326 144 R C -0.188 176.139 176.300 0.046 0.000 0.973 144 R CA -0.444 55.693 56.100 0.060 0.000 0.854 144 R CB 1.265 31.593 30.300 0.045 0.000 1.156 144 R HN 0.304 nan 8.270 nan 0.000 0.487 145 M N 0.531 120.167 119.600 0.061 0.000 2.706 145 M HA 0.418 4.899 4.480 0.001 0.000 0.304 145 M C -0.030 176.242 176.300 -0.047 0.000 1.217 145 M CA -0.658 54.604 55.300 -0.062 0.000 0.922 145 M CB 2.207 34.669 32.600 -0.230 0.000 1.637 145 M HN 0.251 nan 8.290 nan 0.000 0.492 146 T N 1.304 115.753 114.554 -0.176 0.000 2.779 146 T HA 0.607 4.958 4.350 0.001 0.000 0.280 146 T C -1.212 173.311 174.700 -0.295 0.000 0.987 146 T CA -0.319 61.749 62.100 -0.053 0.000 0.966 146 T CB 0.320 69.232 68.868 0.074 0.000 0.933 146 T HN 0.255 nan 8.240 nan 0.000 0.442 147 F N 2.078 122.023 119.950 -0.008 0.000 2.427 147 F HA 0.460 4.988 4.527 0.001 0.000 0.348 147 F C 0.016 175.777 175.800 -0.065 0.000 1.125 147 F CA -1.017 56.966 58.000 -0.027 0.000 0.989 147 F CB 1.440 40.428 39.000 -0.019 0.000 1.165 147 F HN 0.192 nan 8.300 nan 0.000 0.442 148 V N 5.714 125.675 119.914 0.079 0.000 2.304 148 V HA 0.344 4.465 4.120 0.001 0.000 0.269 148 V C 0.088 176.210 176.094 0.048 0.000 1.036 148 V CA -0.321 61.991 62.300 0.021 0.000 0.840 148 V CB 0.375 32.191 31.823 -0.011 0.000 1.036 148 V HN 0.730 nan 8.190 nan 0.000 0.466 149 M N 2.539 122.161 119.600 0.037 0.000 2.578 149 M HA 0.657 5.138 4.480 0.001 0.000 0.321 149 M C 0.969 177.272 176.300 0.005 0.000 1.182 149 M CA -0.245 55.072 55.300 0.028 0.000 0.965 149 M CB 1.908 34.521 32.600 0.022 0.000 1.694 149 M HN 0.744 nan 8.290 nan 0.000 0.461 150 G N 1.345 110.148 108.800 0.005 0.000 2.289 150 G HA2 -0.209 3.752 3.960 0.001 0.000 0.280 150 G HA3 -0.209 3.752 3.960 0.001 0.000 0.280 150 G C -0.250 174.648 174.900 -0.002 0.000 1.089 150 G CA -0.634 44.465 45.100 -0.002 0.000 0.939 150 G HN 0.820 nan 8.290 nan 0.000 0.499 151 C N 0.996 120.297 119.300 0.002 0.000 2.638 151 C HA 0.318 4.778 4.460 0.001 0.000 0.400 151 C C 1.391 176.381 174.990 -0.001 0.000 1.421 151 C CA 0.163 59.181 59.018 0.000 0.000 1.492 151 C CB -1.141 26.601 27.740 0.004 0.000 2.372 151 C HN 0.579 nan 8.230 nan 0.000 0.618 152 K N 0.000 120.398 120.400 -0.003 0.000 2.780 152 K HA 0.000 4.321 4.320 0.001 0.000 0.191 152 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 152 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543