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 1zwy_1_C DATA FIRST_RESID 9 DATA SEQUENCE VXRKIIIASQ NPAKVNAVRS AFSTVFPDQE WEFIGVSVPS EVADQPXSDE DATA SEQUENCE ETKQGALNRV RNAKQRHPGA EYYVGLEAGI EENKTFAWXI VESDQQRGES DATA SEQUENCE RSACLXLPPL VLERLRXXXE LGDVXDEVFG TENIKQKGGA IGLLTRHHLT DATA SEQUENCE RSTVYHQALI LALIPFINPE HYPSA 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.049 176.094 -0.076 0.000 1.182 9 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 9 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 12 K N 1.708 122.088 120.400 -0.034 0.000 2.123 12 K HA 0.619 4.929 4.320 -0.018 0.000 0.259 12 K C -0.096 176.318 176.600 -0.310 0.000 0.960 12 K CA -0.622 55.571 56.287 -0.157 0.000 0.872 12 K CB 1.472 33.877 32.500 -0.158 0.000 1.079 12 K HN 0.369 nan 8.250 nan 0.000 0.440 13 I N 3.827 124.100 120.570 -0.496 0.000 2.410 13 I HA 0.256 4.415 4.170 -0.018 0.000 0.286 13 I C -0.476 175.391 176.117 -0.417 0.000 1.009 13 I CA -0.892 60.041 61.300 -0.613 0.000 1.111 13 I CB 1.338 38.737 38.000 -1.002 0.000 1.262 13 I HN 0.336 nan 8.210 nan 0.000 0.443 14 I N 7.166 127.457 120.570 -0.465 0.000 2.325 14 I HA 0.313 4.472 4.170 -0.018 0.000 0.291 14 I C 0.022 176.059 176.117 -0.133 0.000 1.019 14 I CA -0.385 60.732 61.300 -0.305 0.000 1.302 14 I CB 1.204 38.996 38.000 -0.347 0.000 1.401 14 I HN 0.386 nan 8.210 nan 0.000 0.485 15 I N 5.393 125.928 120.570 -0.059 0.000 2.321 15 I HA 0.281 4.441 4.170 -0.018 0.000 0.291 15 I C 0.897 177.026 176.117 0.020 0.000 0.998 15 I CA -0.149 61.158 61.300 0.012 0.000 1.227 15 I CB 1.659 39.679 38.000 0.034 0.000 1.368 15 I HN 0.634 nan 8.210 nan 0.000 0.466 16 A N 4.849 127.704 122.820 0.057 0.000 3.051 16 A HA 0.537 4.847 4.320 -0.018 0.000 0.257 16 A C 0.351 177.965 177.584 0.050 0.000 1.785 16 A CA 0.349 52.423 52.037 0.061 0.000 1.420 16 A CB -0.520 18.532 19.000 0.087 0.000 1.063 16 A HN 0.621 nan 8.150 nan 0.000 0.630 17 S N -0.413 115.308 115.700 0.035 0.000 2.678 17 S HA 0.261 4.720 4.470 -0.018 0.000 0.290 17 S C -0.403 174.213 174.600 0.027 0.000 1.047 17 S CA -0.479 57.743 58.200 0.038 0.000 0.851 17 S CB 0.711 63.940 63.200 0.048 0.000 1.058 17 S HN 0.533 nan 8.310 nan 0.000 0.451 18 Q N 1.320 121.137 119.800 0.028 0.000 2.194 18 Q HA 0.218 4.548 4.340 -0.018 0.000 0.214 18 Q C -0.092 175.923 176.000 0.026 0.000 0.838 18 Q CA -0.383 55.433 55.803 0.023 0.000 0.972 18 Q CB 0.341 29.091 28.738 0.021 0.000 1.131 18 Q HN 0.562 nan 8.270 nan 0.000 0.498 19 N N 2.543 121.262 118.700 0.033 0.000 2.429 19 N HA -0.011 4.718 4.740 -0.018 0.000 0.271 19 N C -1.931 173.597 175.510 0.030 0.000 1.272 19 N CA -1.197 51.873 53.050 0.034 0.000 0.921 19 N CB 1.137 39.652 38.487 0.047 0.000 1.128 19 N HN -0.050 nan 8.380 nan 0.000 0.481 20 P HA -0.149 nan 4.420 nan 0.000 0.216 20 P C 0.769 178.076 177.300 0.012 0.000 1.150 20 P CA 1.545 64.653 63.100 0.013 0.000 0.843 20 P CB 0.146 31.850 31.700 0.007 0.000 0.787 21 A N -0.429 122.401 122.820 0.017 0.000 1.972 21 A HA -0.209 4.100 4.320 -0.018 0.000 0.219 21 A C 2.110 179.725 177.584 0.053 0.000 1.169 21 A CA 1.607 53.655 52.037 0.018 0.000 0.635 21 A CB -0.887 18.118 19.000 0.008 0.000 0.810 21 A HN 0.160 nan 8.150 nan 0.000 0.446 22 K N -0.488 119.955 120.400 0.073 0.000 2.031 22 K HA -0.030 4.279 4.320 -0.018 0.000 0.205 22 K C 1.890 178.524 176.600 0.057 0.000 1.049 22 K CA 1.288 57.634 56.287 0.098 0.000 0.939 22 K CB -0.375 32.181 32.500 0.093 0.000 0.717 22 K HN 0.285 nan 8.250 nan 0.000 0.438 23 V N 2.327 122.259 119.914 0.030 0.000 2.332 23 V HA -0.309 3.800 4.120 -0.018 0.000 0.248 23 V C 1.645 177.699 176.094 -0.067 0.000 1.055 23 V CA 2.015 64.315 62.300 0.000 0.000 1.038 23 V CB -0.751 31.078 31.823 0.011 0.000 0.651 23 V HN 0.388 nan 8.190 nan 0.000 0.450 24 N N 0.149 118.821 118.700 -0.048 0.000 2.188 24 N HA -0.085 4.644 4.740 -0.018 0.000 0.184 24 N C 1.974 177.449 175.510 -0.058 0.000 1.018 24 N CA 1.043 54.047 53.050 -0.077 0.000 0.858 24 N CB -0.307 38.152 38.487 -0.046 0.000 0.989 24 N HN 0.485 nan 8.380 nan 0.000 0.426 25 A N 0.964 123.791 122.820 0.012 0.000 1.883 25 A HA -0.131 4.178 4.320 -0.018 0.000 0.217 25 A C 2.394 180.016 177.584 0.064 0.000 1.186 25 A CA 1.357 53.440 52.037 0.077 0.000 0.624 25 A CB -0.846 18.257 19.000 0.173 0.000 0.822 25 A HN 0.102 nan 8.150 nan 0.000 0.444 26 V N 0.013 119.943 119.914 0.027 0.000 2.358 26 V HA -0.235 3.874 4.120 -0.018 0.000 0.246 26 V C 2.635 178.708 176.094 -0.035 0.000 1.047 26 V CA 2.167 64.513 62.300 0.075 0.000 1.035 26 V CB -0.849 31.034 31.823 0.100 0.000 0.658 26 V HN 0.685 nan 8.190 nan 0.000 0.452 27 R N 0.155 120.379 120.500 -0.460 0.000 2.091 27 R HA -0.215 4.114 4.340 -0.018 0.000 0.238 27 R C 2.602 178.755 176.300 -0.245 0.000 1.136 27 R CA 2.057 57.594 56.100 -0.938 0.000 0.959 27 R CB -0.483 29.272 30.300 -0.908 0.000 0.856 27 R HN 0.490 nan 8.270 nan 0.000 0.437 28 S N -0.325 115.322 115.700 -0.088 0.000 2.368 28 S HA -0.116 4.344 4.470 -0.018 0.000 0.225 28 S C 1.994 176.708 174.600 0.190 0.000 1.030 28 S CA 1.211 59.440 58.200 0.048 0.000 0.999 28 S CB -0.232 62.979 63.200 0.019 0.000 0.844 28 S HN 0.543 nan 8.310 nan 0.000 0.459 29 A N 0.364 123.286 122.820 0.170 0.000 1.902 29 A HA 0.042 4.351 4.320 -0.018 0.000 0.217 29 A C 1.898 179.435 177.584 -0.078 0.000 1.181 29 A CA 1.533 53.558 52.037 -0.020 0.000 0.623 29 A CB -1.066 17.850 19.000 -0.139 0.000 0.818 29 A HN 0.607 nan 8.150 nan 0.000 0.443 30 F N 1.042 120.997 119.950 0.007 0.000 2.186 30 F HA -0.129 4.386 4.527 -0.020 0.000 0.299 30 F C 2.788 178.755 175.800 0.279 0.000 1.090 30 F CA 1.634 59.721 58.000 0.145 0.000 1.307 30 F CB -0.315 38.809 39.000 0.208 0.000 1.019 30 F HN 0.168 nan 8.300 nan 0.000 0.489 31 S N -0.924 115.002 115.700 0.377 0.000 2.382 31 S HA -0.171 4.288 4.470 -0.018 0.000 0.228 31 S C 2.061 176.771 174.600 0.184 0.000 1.027 31 S CA 1.703 60.080 58.200 0.296 0.000 0.991 31 S CB -0.764 62.552 63.200 0.193 0.000 0.823 31 S HN 0.358 nan 8.310 nan 0.000 0.469 32 T N 2.221 116.845 114.554 0.117 0.000 2.674 32 T HA -0.032 4.307 4.350 -0.018 0.000 0.265 32 T C 1.965 176.627 174.700 -0.062 0.000 1.039 32 T CA 1.370 63.500 62.100 0.049 0.000 1.150 32 T CB -0.372 68.546 68.868 0.084 0.000 0.864 32 T HN 0.211 nan 8.240 nan 0.000 0.427 33 V N 0.047 119.824 119.914 -0.228 0.000 2.488 33 V HA 0.085 4.194 4.120 -0.018 0.000 0.246 33 V C 0.499 176.284 176.094 -0.516 0.000 1.046 33 V CA 1.099 63.080 62.300 -0.532 0.000 1.053 33 V CB -0.386 30.862 31.823 -0.959 0.000 0.679 33 V HN 0.387 nan 8.190 nan 0.000 0.458 34 F N 0.915 120.951 119.950 0.144 0.000 2.471 34 F HA 0.406 4.922 4.527 -0.019 0.000 0.318 34 F C -1.470 174.474 175.800 0.240 0.000 1.308 34 F CA -2.717 55.431 58.000 0.246 0.000 1.162 34 F CB 0.363 39.651 39.000 0.480 0.000 1.383 34 F HN 0.082 nan 8.300 nan 0.000 0.552 35 P HA -0.118 nan 4.420 nan 0.000 0.222 35 P C 0.488 177.886 177.300 0.164 0.000 1.147 35 P CA 1.312 64.529 63.100 0.195 0.000 0.790 35 P CB 0.461 32.233 31.700 0.120 0.000 0.780 36 D N -0.907 119.589 120.400 0.159 0.000 2.339 36 D HA 0.073 4.702 4.640 -0.018 0.000 0.217 36 D C 0.772 177.084 176.300 0.019 0.000 1.050 36 D CA 0.440 54.489 54.000 0.083 0.000 0.856 36 D CB 0.349 41.194 40.800 0.075 0.000 0.922 36 D HN 0.351 nan 8.370 nan 0.000 0.518 37 Q N 0.177 119.989 119.800 0.019 0.000 2.297 37 Q HA 0.501 4.830 4.340 -0.018 0.000 0.269 37 Q C -0.458 175.345 176.000 -0.329 0.000 1.051 37 Q CA -0.610 55.027 55.803 -0.277 0.000 0.869 37 Q CB 2.370 30.795 28.738 -0.522 0.000 1.346 37 Q HN -0.082 nan 8.270 nan 0.000 0.457 38 E N 0.629 120.464 120.200 -0.608 0.000 2.272 38 E HA 0.412 4.752 4.350 -0.018 0.000 0.269 38 E C -1.333 174.908 176.600 -0.598 0.000 0.877 38 E CA -0.563 55.632 56.400 -0.341 0.000 0.755 38 E CB 1.929 31.518 29.700 -0.184 0.000 1.192 38 E HN 0.365 nan 8.360 nan 0.000 0.422 39 W N 1.205 122.424 121.300 -0.134 0.000 2.962 39 W HA 0.272 4.920 4.660 -0.020 0.000 0.341 39 W C -0.425 175.851 176.519 -0.406 0.000 1.155 39 W CA -0.601 56.491 57.345 -0.422 0.000 1.165 39 W CB 1.725 30.633 29.460 -0.920 0.000 1.435 39 W HN 0.481 nan 8.180 nan 0.000 0.546 40 E N 1.523 121.638 120.200 -0.143 0.000 2.167 40 E HA 0.335 4.674 4.350 -0.018 0.000 0.284 40 E C -1.220 175.227 176.600 -0.256 0.000 1.016 40 E CA -0.427 55.913 56.400 -0.098 0.000 0.817 40 E CB 0.861 30.528 29.700 -0.055 0.000 1.080 40 E HN 0.025 nan 8.360 nan 0.000 0.397 41 F N 2.972 122.913 119.950 -0.016 0.000 2.405 41 F HA 0.392 4.911 4.527 -0.014 0.000 0.355 41 F C 0.134 175.889 175.800 -0.075 0.000 1.121 41 F CA -0.649 57.303 58.000 -0.080 0.000 1.112 41 F CB 0.698 39.654 39.000 -0.073 0.000 1.126 41 F HN 0.280 nan 8.300 nan 0.000 0.481 42 I N 2.726 123.307 120.570 0.018 0.000 2.439 42 I HA 0.418 4.577 4.170 -0.018 0.000 0.285 42 I C 0.258 176.342 176.117 -0.055 0.000 1.021 42 I CA -0.601 60.681 61.300 -0.030 0.000 1.091 42 I CB 1.860 39.809 38.000 -0.085 0.000 1.242 42 I HN 0.680 nan 8.210 nan 0.000 0.439 43 G N 5.812 114.596 108.800 -0.026 0.000 2.339 43 G HA2 0.568 4.517 3.960 -0.018 0.000 0.287 43 G HA3 0.568 4.517 3.960 -0.018 0.000 0.287 43 G C -0.365 174.497 174.900 -0.064 0.000 1.163 43 G CA -0.336 44.747 45.100 -0.029 0.000 0.872 43 G HN 0.515 nan 8.290 nan 0.000 0.464 44 V N -0.179 119.687 119.914 -0.080 0.000 3.001 44 V HA 0.853 4.963 4.120 -0.018 0.000 0.314 44 V C -0.039 176.058 176.094 0.005 0.000 1.099 44 V CA -1.044 61.204 62.300 -0.087 0.000 0.989 44 V CB 2.051 33.697 31.823 -0.295 0.000 1.040 44 V HN 0.541 nan 8.190 nan 0.000 0.434 45 S N 1.974 117.703 115.700 0.047 0.000 2.438 45 S HA 0.806 5.265 4.470 -0.018 0.000 0.316 45 S C -0.317 174.335 174.600 0.086 0.000 1.084 45 S CA -0.374 57.862 58.200 0.060 0.000 1.107 45 S CB 0.951 64.184 63.200 0.055 0.000 0.981 45 S HN 1.467 nan 8.310 nan 0.000 0.466 46 V N 1.708 121.668 119.914 0.076 0.000 3.078 46 V HA 0.752 4.862 4.120 -0.018 0.000 0.311 46 V C -3.020 173.107 176.094 0.054 0.000 1.138 46 V CA -2.802 59.544 62.300 0.077 0.000 1.007 46 V CB 0.886 32.766 31.823 0.094 0.000 1.045 46 V HN 0.503 nan 8.190 nan 0.000 0.432 47 P HA 0.320 nan 4.420 nan 0.000 0.271 47 P C 0.709 178.028 177.300 0.032 0.000 1.218 47 P CA 0.091 63.211 63.100 0.034 0.000 0.780 47 P CB 1.108 32.823 31.700 0.026 0.000 0.901 48 S N 0.493 116.211 115.700 0.030 0.000 2.486 48 S HA -0.009 4.450 4.470 -0.018 0.000 0.220 48 S C 0.724 175.335 174.600 0.019 0.000 1.011 48 S CA 0.145 58.361 58.200 0.027 0.000 0.921 48 S CB -0.733 62.486 63.200 0.032 0.000 0.785 48 S HN 0.579 nan 8.310 nan 0.000 0.517 49 E N -0.199 120.011 120.200 0.017 0.000 3.170 49 E HA -0.176 4.163 4.350 -0.018 0.000 0.284 49 E C 0.115 176.722 176.600 0.012 0.000 0.967 49 E CA 0.633 57.040 56.400 0.012 0.000 0.919 49 E CB -2.340 27.364 29.700 0.007 0.000 1.469 49 E HN 0.751 nan 8.360 nan 0.000 0.444 50 V N -4.610 115.314 119.914 0.016 0.000 3.145 50 V HA 0.886 4.995 4.120 -0.018 0.000 0.311 50 V C 0.229 176.336 176.094 0.022 0.000 1.238 50 V CA -0.647 61.664 62.300 0.019 0.000 1.066 50 V CB 1.795 33.631 31.823 0.021 0.000 1.144 50 V HN 0.153 nan 8.190 nan 0.000 0.465 51 A N 0.308 123.142 122.820 0.024 0.000 2.520 51 A HA 0.255 4.564 4.320 -0.018 0.000 0.235 51 A C 0.855 178.454 177.584 0.024 0.000 1.065 51 A CA 0.526 52.577 52.037 0.023 0.000 0.764 51 A CB -0.420 18.594 19.000 0.023 0.000 1.002 51 A HN 0.975 nan 8.150 nan 0.000 0.502 52 D N -0.360 120.053 120.400 0.022 0.000 2.182 52 D HA -0.061 4.569 4.640 -0.018 0.000 0.201 52 D C 0.712 177.024 176.300 0.021 0.000 0.986 52 D CA 1.694 55.707 54.000 0.022 0.000 0.847 52 D CB 0.162 40.973 40.800 0.019 0.000 0.942 52 D HN 0.576 nan 8.370 nan 0.000 0.467 53 Q N 0.456 120.267 119.800 0.018 0.000 2.454 53 Q HA 0.313 4.642 4.340 -0.018 0.000 0.255 53 Q C -2.623 173.386 176.000 0.016 0.000 1.034 53 Q CA -1.943 53.868 55.803 0.012 0.000 0.736 53 Q CB 1.626 30.368 28.738 0.007 0.000 1.210 53 Q HN -0.124 nan 8.270 nan 0.000 0.500 57 D N 0.934 121.559 120.400 0.374 0.000 2.104 57 D HA -0.212 4.418 4.640 -0.018 0.000 0.194 57 D C 1.573 178.023 176.300 0.251 0.000 0.994 57 D CA 2.135 56.364 54.000 0.383 0.000 0.830 57 D CB -0.069 40.816 40.800 0.141 0.000 0.959 57 D HN 0.688 nan 8.370 nan 0.000 0.452 58 E N 0.078 120.350 120.200 0.121 0.000 2.058 58 E HA -0.314 4.025 4.350 -0.018 0.000 0.194 58 E C 2.069 178.673 176.600 0.007 0.000 0.997 58 E CA 1.371 57.782 56.400 0.017 0.000 0.801 58 E CB -0.207 29.501 29.700 0.013 0.000 0.746 58 E HN 0.483 nan 8.360 nan 0.000 0.450 59 E N -0.593 119.646 120.200 0.064 0.000 2.077 59 E HA -0.160 4.179 4.350 -0.018 0.000 0.193 59 E C 1.944 178.587 176.600 0.071 0.000 0.989 59 E CA 1.858 58.290 56.400 0.054 0.000 0.800 59 E CB 0.004 29.743 29.700 0.066 0.000 0.746 59 E HN 0.255 nan 8.360 nan 0.000 0.452 60 T N 0.926 115.579 114.554 0.165 0.000 2.684 60 T HA -0.196 4.143 4.350 -0.018 0.000 0.267 60 T C 1.810 176.594 174.700 0.140 0.000 1.036 60 T CA 1.522 63.768 62.100 0.244 0.000 1.148 60 T CB -0.211 68.982 68.868 0.541 0.000 0.863 60 T HN 0.141 nan 8.240 nan 0.000 0.436 61 K N 0.397 120.729 120.400 -0.113 0.000 2.057 61 K HA -0.169 4.140 4.320 -0.018 0.000 0.207 61 K C 2.565 179.009 176.600 -0.261 0.000 1.049 61 K CA 1.350 57.297 56.287 -0.568 0.000 0.931 61 K CB -0.108 31.671 32.500 -1.202 0.000 0.714 61 K HN 0.127 nan 8.250 nan 0.000 0.440 62 Q N 0.014 119.717 119.800 -0.161 0.000 2.084 62 Q HA -0.082 4.247 4.340 -0.018 0.000 0.202 62 Q C 1.816 177.789 176.000 -0.044 0.000 0.978 62 Q CA 2.061 57.807 55.803 -0.096 0.000 0.844 62 Q CB -0.670 28.030 28.738 -0.063 0.000 0.898 62 Q HN 0.444 nan 8.270 nan 0.000 0.426 63 G N -0.186 108.608 108.800 -0.009 0.000 2.440 63 G HA2 -0.241 3.708 3.960 -0.018 0.000 0.218 63 G HA3 -0.241 3.708 3.960 -0.018 0.000 0.218 63 G C 1.451 176.366 174.900 0.026 0.000 1.154 63 G CA 1.077 46.188 45.100 0.019 0.000 0.767 63 G HN 0.520 nan 8.290 nan 0.000 0.552 64 A N 0.522 123.362 122.820 0.032 0.000 1.873 64 A HA 0.135 4.444 4.320 -0.018 0.000 0.215 64 A C 2.455 180.054 177.584 0.025 0.000 1.186 64 A CA 1.248 53.316 52.037 0.052 0.000 0.616 64 A CB -0.425 18.637 19.000 0.103 0.000 0.823 64 A HN 0.345 nan 8.150 nan 0.000 0.442 65 L N -0.092 121.118 121.223 -0.022 0.000 2.012 65 L HA -0.263 4.066 4.340 -0.018 0.000 0.210 65 L C 2.399 179.262 176.870 -0.012 0.000 1.073 65 L CA 1.544 56.367 54.840 -0.028 0.000 0.748 65 L CB -0.764 41.253 42.059 -0.069 0.000 0.891 65 L HN 0.365 nan 8.230 nan 0.000 0.431 66 N N 0.109 118.802 118.700 -0.012 0.000 2.069 66 N HA -0.160 4.569 4.740 -0.018 0.000 0.191 66 N C 1.894 177.411 175.510 0.011 0.000 1.031 66 N CA 1.254 54.302 53.050 -0.004 0.000 0.852 66 N CB -0.312 38.174 38.487 -0.002 0.000 1.018 66 N HN 0.287 nan 8.380 nan 0.000 0.423 67 R N 0.364 120.880 120.500 0.027 0.000 2.091 67 R HA -0.040 4.289 4.340 -0.018 0.000 0.238 67 R C 2.119 178.450 176.300 0.051 0.000 1.136 67 R CA 1.002 57.129 56.100 0.044 0.000 0.959 67 R CB -0.556 29.778 30.300 0.056 0.000 0.856 67 R HN 0.065 nan 8.270 nan 0.000 0.437 68 V N 1.054 120.997 119.914 0.049 0.000 2.343 68 V HA -0.265 3.844 4.120 -0.018 0.000 0.247 68 V C 2.513 178.582 176.094 -0.041 0.000 1.051 68 V CA 1.900 64.228 62.300 0.047 0.000 1.036 68 V CB -0.602 31.260 31.823 0.066 0.000 0.654 68 V HN 0.346 nan 8.190 nan 0.000 0.451 69 R N 0.494 120.970 120.500 -0.040 0.000 2.081 69 R HA -0.182 4.147 4.340 -0.018 0.000 0.235 69 R C 2.052 178.315 176.300 -0.061 0.000 1.131 69 R CA 2.286 58.344 56.100 -0.070 0.000 0.960 69 R CB -0.361 29.913 30.300 -0.044 0.000 0.856 69 R HN 0.667 nan 8.270 nan 0.000 0.436 70 N N -0.158 118.533 118.700 -0.015 0.000 2.216 70 N HA -0.099 4.630 4.740 -0.018 0.000 0.183 70 N C 1.754 177.293 175.510 0.048 0.000 1.017 70 N CA 0.861 53.918 53.050 0.011 0.000 0.861 70 N CB -0.073 38.431 38.487 0.029 0.000 0.986 70 N HN 0.277 nan 8.380 nan 0.000 0.428 71 A N 1.729 124.596 122.820 0.078 0.000 1.902 71 A HA -0.157 4.152 4.320 -0.018 0.000 0.217 71 A C 2.019 179.694 177.584 0.151 0.000 1.181 71 A CA 1.336 53.494 52.037 0.202 0.000 0.623 71 A CB -0.309 18.842 19.000 0.251 0.000 0.818 71 A HN 0.157 nan 8.150 nan 0.000 0.443 72 K N -1.061 119.211 120.400 -0.214 0.000 2.057 72 K HA -0.211 4.098 4.320 -0.018 0.000 0.207 72 K C 2.384 178.905 176.600 -0.133 0.000 1.049 72 K CA 1.678 57.687 56.287 -0.462 0.000 0.931 72 K CB -0.100 32.014 32.500 -0.642 0.000 0.714 72 K HN 0.510 nan 8.250 nan 0.000 0.440 73 Q N 0.801 120.554 119.800 -0.079 0.000 2.083 73 Q HA -0.082 4.247 4.340 -0.018 0.000 0.198 73 Q C 1.773 177.753 176.000 -0.033 0.000 0.969 73 Q CA 1.493 57.268 55.803 -0.047 0.000 0.838 73 Q CB 0.208 28.922 28.738 -0.040 0.000 0.900 73 Q HN 0.078 nan 8.270 nan 0.000 0.436 74 R N -0.881 119.608 120.500 -0.018 0.000 2.127 74 R HA 0.052 4.382 4.340 -0.018 0.000 0.217 74 R C 0.320 176.447 176.300 -0.288 0.000 1.074 74 R CA 0.778 56.796 56.100 -0.137 0.000 0.991 74 R CB -0.114 30.107 30.300 -0.131 0.000 0.895 74 R HN 0.377 nan 8.270 nan 0.000 0.450 75 H N 0.735 119.859 119.070 0.091 0.000 2.336 75 H HA 0.267 4.813 4.556 -0.017 0.000 0.230 75 H C -2.281 173.165 175.328 0.196 0.000 1.426 75 H CA -1.781 54.345 56.048 0.129 0.000 1.359 75 H CB 0.727 30.579 29.762 0.149 0.000 1.555 75 H HN 0.043 nan 8.280 nan 0.000 0.512 76 P HA 0.169 nan 4.420 nan 0.000 0.272 76 P C 1.102 178.510 177.300 0.180 0.000 1.223 76 P CA 0.614 63.814 63.100 0.167 0.000 0.784 76 P CB 1.527 33.264 31.700 0.062 0.000 0.923 77 G N -0.002 108.913 108.800 0.192 0.000 2.238 77 G HA2 -0.120 3.829 3.960 -0.018 0.000 0.217 77 G HA3 -0.120 3.829 3.960 -0.018 0.000 0.217 77 G C 0.407 175.335 174.900 0.048 0.000 0.996 77 G CA 0.112 45.271 45.100 0.098 0.000 0.632 77 G HN 0.853 nan 8.290 nan 0.000 0.503 78 A N 0.379 123.207 122.820 0.014 0.000 2.406 78 A HA 0.632 4.941 4.320 -0.018 0.000 0.243 78 A C 1.166 178.619 177.584 -0.219 0.000 1.082 78 A CA 1.321 53.223 52.037 -0.225 0.000 0.786 78 A CB 0.375 19.020 19.000 -0.591 0.000 1.029 78 A HN 0.577 nan 8.150 nan 0.000 0.495 79 E N -0.488 119.549 120.200 -0.271 0.000 2.076 79 E HA -0.036 4.303 4.350 -0.018 0.000 0.190 79 E C -0.720 175.476 176.600 -0.673 0.000 0.979 79 E CA 0.912 57.091 56.400 -0.368 0.000 0.807 79 E CB 0.006 29.559 29.700 -0.244 0.000 0.761 79 E HN 0.677 nan 8.360 nan 0.000 0.454 80 Y N -1.743 118.317 120.300 -0.400 0.000 2.545 80 Y HA 0.429 4.969 4.550 -0.017 0.000 0.348 80 Y C -1.250 174.340 175.900 -0.516 0.000 1.002 80 Y CA -0.971 56.913 58.100 -0.359 0.000 1.039 80 Y CB 1.509 39.685 38.460 -0.474 0.000 1.271 80 Y HN -0.136 nan 8.280 nan 0.000 0.467 81 Y N 0.421 120.749 120.300 0.046 0.000 2.406 81 Y HA 0.690 5.230 4.550 -0.017 0.000 0.340 81 Y C -0.932 175.005 175.900 0.061 0.000 0.975 81 Y CA -1.216 56.898 58.100 0.024 0.000 1.056 81 Y CB 2.011 40.488 38.460 0.029 0.000 1.210 81 Y HN 0.247 nan 8.280 nan 0.000 0.448 82 V N 2.285 122.297 119.914 0.164 0.000 2.588 82 V HA 0.826 4.935 4.120 -0.018 0.000 0.304 82 V C 0.038 176.207 176.094 0.125 0.000 1.042 82 V CA -0.862 61.525 62.300 0.146 0.000 0.877 82 V CB 1.859 33.758 31.823 0.125 0.000 0.996 82 V HN 0.926 nan 8.190 nan 0.000 0.425 83 G N 3.060 111.933 108.800 0.122 0.000 2.416 83 G HA2 0.731 4.680 3.960 -0.018 0.000 0.329 83 G HA3 0.731 4.680 3.960 -0.018 0.000 0.329 83 G C -1.354 173.599 174.900 0.088 0.000 1.173 83 G CA -0.570 44.590 45.100 0.100 0.000 0.929 83 G HN 0.701 nan 8.290 nan 0.000 0.475 84 L N 1.700 122.963 121.223 0.066 0.000 2.573 84 L HA 0.431 4.760 4.340 -0.018 0.000 0.260 84 L C -1.187 175.704 176.870 0.035 0.000 0.997 84 L CA -0.532 54.319 54.840 0.019 0.000 0.890 84 L CB 1.533 43.579 42.059 -0.021 0.000 1.179 84 L HN 0.353 nan 8.230 nan 0.000 0.439 85 E N 3.255 123.500 120.200 0.074 0.000 2.224 85 E HA 0.570 4.909 4.350 -0.018 0.000 0.265 85 E C -0.753 175.912 176.600 0.109 0.000 0.878 85 E CA -0.415 56.044 56.400 0.099 0.000 0.759 85 E CB 2.437 32.214 29.700 0.127 0.000 1.164 85 E HN 0.602 nan 8.360 nan 0.000 0.414 86 A N 1.954 124.815 122.820 0.069 0.000 2.302 86 A HA 0.857 5.167 4.320 -0.018 0.000 0.285 86 A C 0.344 177.907 177.584 -0.036 0.000 1.105 86 A CA 0.232 52.282 52.037 0.022 0.000 0.816 86 A CB 1.114 20.134 19.000 0.035 0.000 1.067 86 A HN 0.591 nan 8.150 nan 0.000 0.489 87 G N -0.736 107.920 108.800 -0.239 0.000 2.663 87 G HA2 0.587 4.536 3.960 -0.018 0.000 0.299 87 G HA3 0.587 4.536 3.960 -0.018 0.000 0.299 87 G C -1.461 173.029 174.900 -0.683 0.000 1.372 87 G CA -0.547 44.380 45.100 -0.289 0.000 0.781 87 G HN 0.711 nan 8.290 nan 0.000 0.491 88 I N -0.270 120.058 120.570 -0.402 0.000 2.730 88 I HA 0.595 4.754 4.170 -0.018 0.000 0.298 88 I C -0.888 175.226 176.117 -0.006 0.000 1.089 88 I CA -0.629 60.481 61.300 -0.317 0.000 1.041 88 I CB 2.859 40.783 38.000 -0.126 0.000 1.235 88 I HN 0.590 nan 8.210 nan 0.000 0.423 89 E N 4.871 125.167 120.200 0.160 0.000 2.311 89 E HA 0.323 4.662 4.350 -0.018 0.000 0.281 89 E C -0.602 176.100 176.600 0.170 0.000 0.905 89 E CA -0.241 56.302 56.400 0.238 0.000 0.778 89 E CB 1.410 31.338 29.700 0.380 0.000 1.240 89 E HN 0.734 nan 8.360 nan 0.000 0.410 90 E N 1.741 122.006 120.200 0.108 0.000 3.287 90 E HA -0.351 3.988 4.350 -0.018 0.000 0.405 90 E C 0.159 176.798 176.600 0.064 0.000 1.541 90 E CA 1.844 58.290 56.400 0.076 0.000 1.405 90 E CB -0.918 28.827 29.700 0.074 0.000 1.576 90 E HN 0.757 nan 8.360 nan 0.000 0.474 91 N N 1.703 120.442 118.700 0.065 0.000 2.238 91 N HA 0.090 4.819 4.740 -0.018 0.000 0.222 91 N C -0.741 174.803 175.510 0.057 0.000 1.133 91 N CA 0.193 53.273 53.050 0.050 0.000 0.854 91 N CB 0.571 39.083 38.487 0.042 0.000 1.041 91 N HN 0.031 nan 8.380 nan 0.000 0.510 92 K N -0.220 120.232 120.400 0.087 0.000 2.208 92 K HA 0.499 4.808 4.320 -0.018 0.000 0.247 92 K C -0.530 176.085 176.600 0.024 0.000 0.953 92 K CA -0.460 55.893 56.287 0.109 0.000 0.837 92 K CB 1.841 34.469 32.500 0.213 0.000 1.131 92 K HN 0.010 nan 8.250 nan 0.000 0.431 93 T N 1.013 115.552 114.554 -0.024 0.000 2.916 93 T HA 0.837 5.176 4.350 -0.018 0.000 0.292 93 T C -1.490 173.125 174.700 -0.142 0.000 1.055 93 T CA -0.562 61.367 62.100 -0.285 0.000 1.009 93 T CB 0.445 69.202 68.868 -0.184 0.000 1.118 93 T HN 0.449 nan 8.240 nan 0.000 0.497 94 F N -0.302 119.658 119.950 0.018 0.000 2.926 94 F HA 0.828 5.344 4.527 -0.018 0.000 0.321 94 F C -1.374 174.411 175.800 -0.025 0.000 1.168 94 F CA -1.562 56.422 58.000 -0.025 0.000 0.890 94 F CB 0.650 39.587 39.000 -0.105 0.000 1.357 94 F HN 0.744 nan 8.300 nan 0.000 0.468 95 A N 0.121 123.050 122.820 0.182 0.000 2.422 95 A HA 0.710 5.019 4.320 -0.018 0.000 0.302 95 A C -1.899 175.661 177.584 -0.040 0.000 1.041 95 A CA -0.692 51.373 52.037 0.046 0.000 0.708 95 A CB 0.800 19.681 19.000 -0.199 0.000 1.257 95 A HN 0.792 nan 8.150 nan 0.000 0.414 99 V N 5.572 125.624 119.914 0.231 0.000 2.448 99 V HA 0.532 4.641 4.120 -0.018 0.000 0.295 99 V C -0.043 176.283 176.094 0.386 0.000 1.025 99 V CA -0.539 61.918 62.300 0.262 0.000 0.859 99 V CB 2.355 34.306 31.823 0.212 0.000 0.988 99 V HN 0.661 nan 8.190 nan 0.000 0.431 100 E N 2.231 122.633 120.200 0.337 0.000 2.222 100 E HA 0.581 4.921 4.350 -0.018 0.000 0.267 100 E C -0.487 176.305 176.600 0.321 0.000 0.884 100 E CA -0.475 56.152 56.400 0.379 0.000 0.764 100 E CB 2.450 32.293 29.700 0.238 0.000 1.169 100 E HN 0.802 nan 8.360 nan 0.000 0.413 101 S N 0.918 116.808 115.700 0.317 0.000 2.647 101 S HA 0.117 4.576 4.470 -0.018 0.000 0.284 101 S C 0.849 175.523 174.600 0.124 0.000 1.134 101 S CA -0.392 57.841 58.200 0.056 0.000 1.027 101 S CB 0.898 64.111 63.200 0.021 0.000 1.180 101 S HN 0.620 nan 8.310 nan 0.000 0.521 102 D N -0.527 119.906 120.400 0.055 0.000 2.218 102 D HA -0.081 4.548 4.640 -0.018 0.000 0.204 102 D C 1.667 178.008 176.300 0.067 0.000 0.976 102 D CA 1.327 55.361 54.000 0.056 0.000 0.853 102 D CB 0.068 40.887 40.800 0.032 0.000 0.939 102 D HN 0.434 nan 8.370 nan 0.000 0.481 103 Q N -0.927 118.936 119.800 0.105 0.000 2.316 103 Q HA 0.245 4.574 4.340 -0.018 0.000 0.235 103 Q C 0.082 176.156 176.000 0.124 0.000 0.863 103 Q CA 0.249 56.112 55.803 0.099 0.000 0.939 103 Q CB 1.399 30.192 28.738 0.091 0.000 1.108 103 Q HN 0.366 nan 8.270 nan 0.000 0.522 104 Q N 0.011 119.938 119.800 0.211 0.000 2.416 104 Q HA 0.510 4.839 4.340 -0.018 0.000 0.281 104 Q C -1.201 174.965 176.000 0.276 0.000 1.067 104 Q CA -0.486 55.420 55.803 0.173 0.000 0.809 104 Q CB 3.200 31.986 28.738 0.079 0.000 1.418 104 Q HN -0.078 nan 8.270 nan 0.000 0.411 105 R N 0.397 120.972 120.500 0.125 0.000 2.561 105 R HA 0.705 5.034 4.340 -0.018 0.000 0.297 105 R C -0.991 175.336 176.300 0.045 0.000 0.969 105 R CA -0.349 55.867 56.100 0.194 0.000 0.879 105 R CB 1.433 31.805 30.300 0.119 0.000 1.178 105 R HN 0.747 nan 8.270 nan 0.000 0.445 106 G N 2.534 111.439 108.800 0.176 0.000 2.432 106 G HA2 0.496 4.445 3.960 -0.018 0.000 0.331 106 G HA3 0.496 4.445 3.960 -0.018 0.000 0.331 106 G C -1.265 173.722 174.900 0.146 0.000 1.170 106 G CA -0.531 44.606 45.100 0.060 0.000 0.943 106 G HN 0.694 nan 8.290 nan 0.000 0.483 107 E N -0.876 119.395 120.200 0.118 0.000 2.372 107 E HA 0.664 5.003 4.350 -0.018 0.000 0.279 107 E C -1.579 175.153 176.600 0.221 0.000 0.946 107 E CA -1.043 55.490 56.400 0.221 0.000 0.769 107 E CB 2.089 31.948 29.700 0.264 0.000 1.230 107 E HN 0.488 nan 8.360 nan 0.000 0.442 108 S N 0.807 116.639 115.700 0.221 0.000 2.537 108 S HA 0.407 4.867 4.470 -0.018 0.000 0.271 108 S C -1.545 172.835 174.600 -0.366 0.000 1.148 108 S CA -0.842 57.337 58.200 -0.034 0.000 0.868 108 S CB 1.715 64.866 63.200 -0.081 0.000 1.115 108 S HN 0.575 nan 8.310 nan 0.000 0.461 109 R N 2.111 122.081 120.500 -0.884 0.000 2.346 109 R HA 0.540 4.869 4.340 -0.018 0.000 0.311 109 R C 0.285 176.266 176.300 -0.531 0.000 0.983 109 R CA -0.337 55.071 56.100 -1.153 0.000 0.880 109 R CB 1.092 30.344 30.300 -1.747 0.000 1.100 109 R HN 0.835 nan 8.270 nan 0.000 0.453 110 S N 2.756 118.253 115.700 -0.339 0.000 2.589 110 S HA 0.245 4.705 4.470 -0.018 0.000 0.265 110 S C 0.304 174.843 174.600 -0.101 0.000 1.342 110 S CA -0.647 57.467 58.200 -0.143 0.000 1.005 110 S CB 1.171 64.362 63.200 -0.015 0.000 0.909 110 S HN 0.719 nan 8.310 nan 0.000 0.555 111 A N 0.858 123.651 122.820 -0.045 0.000 2.546 111 A HA 0.378 4.688 4.320 -0.018 0.000 0.243 111 A C 0.939 178.542 177.584 0.031 0.000 1.063 111 A CA -0.270 51.751 52.037 -0.026 0.000 0.757 111 A CB -1.335 17.657 19.000 -0.013 0.000 0.991 111 A HN 1.481 nan 8.150 nan 0.000 0.503 112 C N 2.685 122.008 119.300 0.040 0.000 2.443 112 C HA 0.831 5.281 4.460 -0.018 0.000 0.369 112 C C 0.153 175.190 174.990 0.079 0.000 1.241 112 C CA -0.867 58.225 59.018 0.124 0.000 2.413 112 C CB -0.169 27.689 27.740 0.197 0.000 2.451 112 C HN 1.053 nan 8.230 nan 0.000 0.595 116 P HA 0.149 nan 4.420 nan 0.000 0.268 116 P C -2.043 175.276 177.300 0.032 0.000 1.205 116 P CA -1.003 62.135 63.100 0.062 0.000 0.771 116 P CB 0.135 31.881 31.700 0.076 0.000 0.858 117 P HA -0.182 nan 4.420 nan 0.000 0.216 117 P C 1.491 178.789 177.300 -0.003 0.000 1.150 117 P CA 0.932 64.037 63.100 0.009 0.000 0.843 117 P CB -0.025 31.678 31.700 0.005 0.000 0.787 118 L N -0.558 120.654 121.223 -0.019 0.000 2.081 118 L HA -0.162 4.167 4.340 -0.018 0.000 0.212 118 L C 2.422 179.272 176.870 -0.033 0.000 1.080 118 L CA 1.714 56.531 54.840 -0.039 0.000 0.754 118 L CB -0.900 41.114 42.059 -0.074 0.000 0.893 118 L HN -0.207 nan 8.230 nan 0.000 0.433 119 V N -0.800 119.103 119.914 -0.019 0.000 2.323 119 V HA -0.265 3.844 4.120 -0.018 0.000 0.244 119 V C 2.396 178.496 176.094 0.011 0.000 1.041 119 V CA 1.797 64.098 62.300 0.003 0.000 1.025 119 V CB -0.363 31.492 31.823 0.053 0.000 0.656 119 V HN 0.386 nan 8.190 nan 0.000 0.451 120 L N -0.233 120.998 121.223 0.014 0.000 2.042 120 L HA -0.232 4.097 4.340 -0.018 0.000 0.210 120 L C 2.595 179.469 176.870 0.008 0.000 1.076 120 L CA 1.787 56.635 54.840 0.013 0.000 0.749 120 L CB -0.587 41.482 42.059 0.017 0.000 0.893 120 L HN 0.411 nan 8.230 nan 0.000 0.432 121 E N -0.210 119.991 120.200 0.003 0.000 2.085 121 E HA -0.241 4.098 4.350 -0.018 0.000 0.194 121 E C 2.187 178.786 176.600 -0.002 0.000 0.994 121 E CA 1.118 57.518 56.400 -0.000 0.000 0.801 121 E CB -0.084 29.612 29.700 -0.005 0.000 0.743 121 E HN 0.425 nan 8.360 nan 0.000 0.453 122 R N 0.116 120.613 120.500 -0.004 0.000 2.307 122 R HA 0.010 4.339 4.340 -0.018 0.000 0.199 122 R C 1.907 178.208 176.300 0.001 0.000 1.000 122 R CA 0.069 56.167 56.100 -0.004 0.000 1.023 122 R CB 0.132 30.426 30.300 -0.010 0.000 0.908 122 R HN 0.130 nan 8.270 nan 0.000 0.473 123 L N 0.823 122.049 121.223 0.004 0.000 2.022 123 L HA -0.040 4.289 4.340 -0.018 0.000 0.204 123 L C 1.692 178.566 176.870 0.006 0.000 1.076 123 L CA 1.281 56.125 54.840 0.006 0.000 0.749 123 L CB -1.075 40.988 42.059 0.007 0.000 0.903 123 L HN 0.175 nan 8.230 nan 0.000 0.439 129 L N 3.048 124.276 121.223 0.008 0.000 2.017 129 L HA -0.056 4.273 4.340 -0.018 0.000 0.208 129 L C 2.012 178.897 176.870 0.026 0.000 1.073 129 L CA 3.003 57.850 54.840 0.012 0.000 0.745 129 L CB -0.592 41.463 42.059 -0.006 0.000 0.894 129 L HN 0.746 nan 8.230 nan 0.000 0.432 130 G N -1.048 107.766 108.800 0.022 0.000 2.469 130 G HA2 -0.327 3.622 3.960 -0.018 0.000 0.219 130 G HA3 -0.327 3.622 3.960 -0.018 0.000 0.219 130 G C 1.252 176.173 174.900 0.035 0.000 1.150 130 G CA 1.007 46.124 45.100 0.028 0.000 0.763 130 G HN 0.448 nan 8.290 nan 0.000 0.561 131 D N 0.285 120.702 120.400 0.029 0.000 2.104 131 D HA -0.057 4.573 4.640 -0.018 0.000 0.194 131 D C 1.952 178.271 176.300 0.033 0.000 0.994 131 D CA 0.470 54.486 54.000 0.027 0.000 0.830 131 D CB -0.629 40.183 40.800 0.019 0.000 0.959 131 D HN 0.203 nan 8.370 nan 0.000 0.452 135 E N 1.416 121.641 120.200 0.041 0.000 2.110 135 E HA -0.108 4.231 4.350 -0.018 0.000 0.193 135 E C 1.569 178.152 176.600 -0.028 0.000 0.988 135 E CA 1.284 57.688 56.400 0.006 0.000 0.804 135 E CB 0.394 30.093 29.700 -0.001 0.000 0.745 135 E HN 0.051 nan 8.360 nan 0.000 0.458 136 V N -0.342 119.539 119.914 -0.054 0.000 2.575 136 V HA -0.069 4.040 4.120 -0.018 0.000 0.242 136 V C 1.453 177.347 176.094 -0.333 0.000 1.045 136 V CA 1.077 63.238 62.300 -0.231 0.000 1.065 136 V CB -0.215 31.398 31.823 -0.350 0.000 0.717 136 V HN 0.230 nan 8.190 nan 0.000 0.467 137 F N 0.417 120.366 119.950 -0.002 0.000 2.717 137 F HA 0.578 5.095 4.527 -0.017 0.000 0.295 137 F C 1.274 177.075 175.800 0.001 0.000 1.117 137 F CA 0.595 58.596 58.000 0.001 0.000 1.361 137 F CB 0.271 39.271 39.000 0.000 0.000 1.112 137 F HN 0.231 nan 8.300 nan 0.000 0.594 138 G N 0.365 109.252 108.800 0.146 0.000 3.055 138 G HA2 -0.177 3.772 3.960 -0.018 0.000 0.686 138 G HA3 -0.177 3.772 3.960 -0.018 0.000 0.686 138 G C 0.443 175.393 174.900 0.083 0.000 1.087 138 G CA -0.323 44.829 45.100 0.087 0.000 0.779 138 G HN 0.060 nan 8.290 nan 0.000 0.599 139 T N 1.371 115.957 114.554 0.052 0.000 2.665 139 T HA -0.171 4.168 4.350 -0.018 0.000 0.268 139 T C 2.076 176.794 174.700 0.030 0.000 1.035 139 T CA 2.235 64.358 62.100 0.039 0.000 1.151 139 T CB -0.106 68.778 68.868 0.026 0.000 0.862 139 T HN 0.635 nan 8.240 nan 0.000 0.438 140 E N 0.961 121.177 120.200 0.026 0.000 2.152 140 E HA -0.029 4.310 4.350 -0.018 0.000 0.192 140 E C 2.174 178.783 176.600 0.016 0.000 0.983 140 E CA 0.591 57.000 56.400 0.015 0.000 0.818 140 E CB -0.249 29.457 29.700 0.010 0.000 0.758 140 E HN 0.330 nan 8.360 nan 0.000 0.467 141 N N 0.337 119.057 118.700 0.033 0.000 2.142 141 N HA -0.123 4.606 4.740 -0.018 0.000 0.186 141 N C 1.681 177.203 175.510 0.021 0.000 1.023 141 N CA 0.924 53.997 53.050 0.039 0.000 0.852 141 N CB -0.183 38.351 38.487 0.079 0.000 0.998 141 N HN 0.211 nan 8.380 nan 0.000 0.424 142 I N 1.700 122.282 120.570 0.019 0.000 2.208 142 I HA -0.245 3.915 4.170 -0.018 0.000 0.245 142 I C 2.354 178.452 176.117 -0.031 0.000 1.097 142 I CA 1.149 62.434 61.300 -0.025 0.000 1.363 142 I CB -0.784 37.211 38.000 -0.009 0.000 1.051 142 I HN 0.268 nan 8.210 nan 0.000 0.413 143 K N 0.864 121.256 120.400 -0.014 0.000 2.103 143 K HA -0.142 4.167 4.320 -0.018 0.000 0.204 143 K C 1.918 178.505 176.600 -0.022 0.000 1.052 143 K CA 1.208 57.483 56.287 -0.019 0.000 0.945 143 K CB 0.040 32.534 32.500 -0.009 0.000 0.722 143 K HN 0.332 nan 8.250 nan 0.000 0.443 144 Q N -0.236 119.554 119.800 -0.016 0.000 2.396 144 Q HA 0.050 4.380 4.340 -0.018 0.000 0.209 144 Q C 0.607 176.597 176.000 -0.017 0.000 0.906 144 Q CA 0.568 56.359 55.803 -0.021 0.000 0.927 144 Q CB 0.716 29.440 28.738 -0.023 0.000 1.069 144 Q HN 0.228 nan 8.270 nan 0.000 0.523 145 K N -0.414 119.989 120.400 0.006 0.000 2.455 145 K HA 0.199 4.508 4.320 -0.018 0.000 0.206 145 K C 0.295 176.974 176.600 0.131 0.000 1.027 145 K CA 0.260 56.595 56.287 0.080 0.000 1.113 145 K CB 1.186 33.757 32.500 0.119 0.000 0.850 145 K HN 0.222 nan 8.250 nan 0.000 0.503 146 G N 0.755 109.558 108.800 0.007 0.000 2.132 146 G HA2 -0.147 3.802 3.960 -0.018 0.000 0.228 146 G HA3 -0.147 3.802 3.960 -0.018 0.000 0.228 146 G C 0.463 175.282 174.900 -0.136 0.000 1.000 146 G CA -0.113 44.951 45.100 -0.061 0.000 0.693 146 G HN 0.674 nan 8.290 nan 0.000 0.515 147 G N -1.129 107.594 108.800 -0.129 0.000 2.750 147 G HA2 0.257 4.206 3.960 -0.018 0.000 0.228 147 G HA3 0.257 4.206 3.960 -0.018 0.000 0.228 147 G C 1.321 176.069 174.900 -0.254 0.000 1.367 147 G CA 1.298 46.294 45.100 -0.175 0.000 0.871 147 G HN 1.901 nan 8.290 nan 0.000 0.560 148 A N -0.724 121.918 122.820 -0.298 0.000 1.908 148 A HA 0.032 4.342 4.320 -0.018 0.000 0.218 148 A C 2.630 179.997 177.584 -0.362 0.000 1.181 148 A CA 2.430 54.194 52.037 -0.456 0.000 0.627 148 A CB -0.436 18.351 19.000 -0.355 0.000 0.818 148 A HN 1.036 nan 8.150 nan 0.000 0.445 149 I N -0.367 120.049 120.570 -0.256 0.000 2.163 149 I HA -0.269 3.890 4.170 -0.018 0.000 0.243 149 I C 2.743 178.703 176.117 -0.260 0.000 1.085 149 I CA 1.302 62.475 61.300 -0.212 0.000 1.347 149 I CB -0.757 37.139 38.000 -0.174 0.000 1.044 149 I HN 0.418 nan 8.210 nan 0.000 0.408 150 G N 0.930 109.554 108.800 -0.293 0.000 2.446 150 G HA2 -0.233 3.716 3.960 -0.018 0.000 0.217 150 G HA3 -0.233 3.716 3.960 -0.018 0.000 0.217 150 G C 1.545 176.030 174.900 -0.691 0.000 1.168 150 G CA 0.517 45.356 45.100 -0.435 0.000 0.771 150 G HN 0.136 nan 8.290 nan 0.000 0.551 151 L N 0.288 121.263 121.223 -0.413 0.000 2.017 151 L HA 0.121 4.450 4.340 -0.018 0.000 0.208 151 L C 2.892 179.620 176.870 -0.236 0.000 1.073 151 L CA 1.128 55.797 54.840 -0.285 0.000 0.745 151 L CB -0.983 40.866 42.059 -0.351 0.000 0.894 151 L HN 0.198 nan 8.230 nan 0.000 0.432 152 L N -1.099 119.970 121.223 -0.257 0.000 2.313 152 L HA -0.098 4.231 4.340 -0.018 0.000 0.214 152 L C 1.885 178.704 176.870 -0.085 0.000 1.119 152 L CA 1.281 56.048 54.840 -0.122 0.000 0.809 152 L CB -0.614 41.379 42.059 -0.109 0.000 0.933 152 L HN 0.401 nan 8.230 nan 0.000 0.449 153 T N -4.134 110.335 114.554 -0.141 0.000 3.105 153 T HA 0.145 4.484 4.350 -0.018 0.000 0.253 153 T C 0.872 175.558 174.700 -0.024 0.000 1.047 153 T CA -0.502 61.566 62.100 -0.053 0.000 0.944 153 T CB -0.031 68.810 68.868 -0.044 0.000 1.016 153 T HN 0.210 nan 8.240 nan 0.000 0.544 154 R N 1.129 121.541 120.500 -0.148 0.000 3.416 154 R HA -0.213 4.116 4.340 -0.018 0.000 0.263 154 R C -0.336 175.841 176.300 -0.205 0.000 1.053 154 R CA 0.941 56.980 56.100 -0.101 0.000 0.705 154 R CB -2.924 27.414 30.300 0.063 0.000 1.124 154 R HN 0.857 nan 8.270 nan 0.000 0.444 155 H N -3.847 115.144 119.070 -0.132 0.000 3.063 155 H HA -0.125 4.421 4.556 -0.016 0.000 0.242 155 H C 1.023 176.238 175.328 -0.187 0.000 1.243 155 H CA 0.379 56.361 56.048 -0.109 0.000 1.096 155 H CB -0.906 28.778 29.762 -0.130 0.000 1.232 155 H HN 0.441 nan 8.280 nan 0.000 0.335 156 H N 0.028 119.049 119.070 -0.081 0.000 2.457 156 H HA 0.111 4.658 4.556 -0.014 0.000 0.294 156 H C 1.075 176.367 175.328 -0.061 0.000 1.064 156 H CA 1.374 57.393 56.048 -0.048 0.000 1.330 156 H CB 0.546 30.284 29.762 -0.041 0.000 1.395 156 H HN 0.304 nan 8.280 nan 0.000 0.541 157 L N -0.085 121.135 121.223 -0.004 0.000 2.327 157 L HA 0.357 4.686 4.340 -0.018 0.000 0.258 157 L C 0.162 176.968 176.870 -0.108 0.000 1.024 157 L CA -0.748 54.067 54.840 -0.043 0.000 0.825 157 L CB 2.491 44.529 42.059 -0.036 0.000 1.386 157 L HN 0.010 nan 8.230 nan 0.000 0.417 158 T N -3.574 110.920 114.554 -0.101 0.000 2.887 158 T HA 0.357 4.696 4.350 -0.018 0.000 0.292 158 T C 0.598 175.198 174.700 -0.166 0.000 1.087 158 T CA -0.805 61.213 62.100 -0.138 0.000 1.009 158 T CB 2.263 71.065 68.868 -0.110 0.000 1.203 158 T HN 0.657 nan 8.240 nan 0.000 0.518 159 R N 0.548 120.906 120.500 -0.236 0.000 2.096 159 R HA -0.119 4.210 4.340 -0.018 0.000 0.240 159 R C 2.151 178.214 176.300 -0.395 0.000 1.139 159 R CA 2.192 58.050 56.100 -0.404 0.000 0.952 159 R CB -0.866 29.139 30.300 -0.492 0.000 0.854 159 R HN 0.697 nan 8.270 nan 0.000 0.436 160 S N -0.221 115.337 115.700 -0.237 0.000 2.365 160 S HA -0.181 4.278 4.470 -0.018 0.000 0.225 160 S C 1.967 176.550 174.600 -0.028 0.000 1.039 160 S CA 2.122 60.254 58.200 -0.113 0.000 1.033 160 S CB -0.457 62.683 63.200 -0.099 0.000 0.887 160 S HN 0.736 nan 8.310 nan 0.000 0.447 161 T N -0.351 114.174 114.554 -0.048 0.000 2.951 161 T HA 0.062 4.401 4.350 -0.018 0.000 0.268 161 T C 1.697 176.438 174.700 0.068 0.000 1.073 161 T CA 0.915 63.017 62.100 0.003 0.000 1.134 161 T CB -0.447 68.407 68.868 -0.022 0.000 0.884 161 T HN 0.181 nan 8.240 nan 0.000 0.479 162 V N 0.102 120.043 119.914 0.046 0.000 2.346 162 V HA -0.032 4.077 4.120 -0.018 0.000 0.244 162 V C 2.463 178.698 176.094 0.235 0.000 1.037 162 V CA 1.103 63.463 62.300 0.101 0.000 1.029 162 V CB -0.830 31.030 31.823 0.062 0.000 0.663 162 V HN 0.362 nan 8.190 nan 0.000 0.454 163 Y N 0.369 120.677 120.300 0.014 0.000 2.207 163 Y HA -0.243 4.298 4.550 -0.015 0.000 0.287 163 Y C 2.652 178.575 175.900 0.039 0.000 1.156 163 Y CA 1.641 59.753 58.100 0.019 0.000 1.182 163 Y CB -1.196 37.277 38.460 0.022 0.000 0.979 163 Y HN 0.427 nan 8.280 nan 0.000 0.521 164 H N 0.064 119.205 119.070 0.119 0.000 2.352 164 H HA -0.153 4.395 4.556 -0.014 0.000 0.299 164 H C 2.096 177.418 175.328 -0.010 0.000 1.097 164 H CA 2.273 58.339 56.048 0.029 0.000 1.311 164 H CB -0.015 29.751 29.762 0.006 0.000 1.377 164 H HN 0.350 nan 8.280 nan 0.000 0.504 165 Q N -0.628 119.192 119.800 0.035 0.000 2.050 165 Q HA -0.124 4.205 4.340 -0.018 0.000 0.202 165 Q C 2.546 178.486 176.000 -0.100 0.000 0.980 165 Q CA 1.264 57.031 55.803 -0.060 0.000 0.840 165 Q CB -0.189 28.543 28.738 -0.011 0.000 0.898 165 Q HN 0.598 nan 8.270 nan 0.000 0.424 166 A N 0.783 123.561 122.820 -0.069 0.000 1.930 166 A HA -0.119 4.190 4.320 -0.018 0.000 0.217 166 A C 2.096 179.611 177.584 -0.115 0.000 1.175 166 A CA 0.875 52.849 52.037 -0.106 0.000 0.627 166 A CB -0.577 18.346 19.000 -0.130 0.000 0.815 166 A HN 0.255 nan 8.150 nan 0.000 0.443 167 L N -0.581 120.571 121.223 -0.118 0.000 2.046 167 L HA -0.183 4.146 4.340 -0.018 0.000 0.208 167 L C 2.467 179.208 176.870 -0.217 0.000 1.077 167 L CA 1.289 56.047 54.840 -0.136 0.000 0.747 167 L CB -0.465 41.532 42.059 -0.103 0.000 0.896 167 L HN 0.380 nan 8.230 nan 0.000 0.432 168 I N -0.422 119.976 120.570 -0.287 0.000 2.179 168 I HA -0.332 3.827 4.170 -0.018 0.000 0.242 168 I C 2.405 178.391 176.117 -0.218 0.000 1.088 168 I CA 1.393 62.504 61.300 -0.316 0.000 1.357 168 I CB -0.241 37.549 38.000 -0.350 0.000 1.051 168 I HN 0.212 nan 8.210 nan 0.000 0.409 169 L N 0.466 121.591 121.223 -0.165 0.000 2.079 169 L HA -0.208 4.122 4.340 -0.018 0.000 0.210 169 L C 2.716 179.522 176.870 -0.106 0.000 1.081 169 L CA 1.285 56.051 54.840 -0.124 0.000 0.752 169 L CB -0.668 41.331 42.059 -0.100 0.000 0.896 169 L HN 0.252 nan 8.230 nan 0.000 0.433 170 A N -0.471 122.301 122.820 -0.080 0.000 2.121 170 A HA -0.055 4.254 4.320 -0.018 0.000 0.218 170 A C 2.090 179.693 177.584 0.032 0.000 1.154 170 A CA 0.982 53.014 52.037 -0.008 0.000 0.679 170 A CB -0.437 18.583 19.000 0.034 0.000 0.795 170 A HN 0.412 nan 8.150 nan 0.000 0.458 171 L N -0.641 120.552 121.223 -0.051 0.000 2.591 171 L HA 0.118 4.447 4.340 -0.018 0.000 0.228 171 L C 1.867 178.744 176.870 0.011 0.000 1.133 171 L CA -0.049 54.816 54.840 0.042 0.000 0.880 171 L CB -0.220 41.680 42.059 -0.265 0.000 1.033 171 L HN 0.356 nan 8.230 nan 0.000 0.450 172 I N 0.937 121.409 120.570 -0.163 0.000 2.194 172 I HA -0.244 3.915 4.170 -0.018 0.000 0.246 172 I C -0.362 175.481 176.117 -0.456 0.000 1.093 172 I CA 1.666 62.799 61.300 -0.278 0.000 1.355 172 I CB -1.059 36.753 38.000 -0.314 0.000 1.046 172 I HN 0.239 nan 8.210 nan 0.000 0.413 173 P HA -0.144 nan 4.420 nan 0.000 0.218 173 P C 1.359 178.395 177.300 -0.441 0.000 1.149 173 P CA 1.538 64.145 63.100 -0.821 0.000 0.817 173 P CB -0.082 31.055 31.700 -0.937 0.000 0.785 174 F N -1.702 118.272 119.950 0.041 0.000 2.416 174 F HA 0.065 4.582 4.527 -0.017 0.000 0.296 174 F C 2.160 178.104 175.800 0.241 0.000 1.099 174 F CA 0.591 58.710 58.000 0.198 0.000 1.427 174 F CB -1.121 38.063 39.000 0.306 0.000 1.079 174 F HN -0.167 nan 8.300 nan 0.000 0.536 175 I N -0.073 120.659 120.570 0.269 0.000 2.439 175 I HA -0.173 3.986 4.170 -0.018 0.000 0.251 175 I C 0.476 176.694 176.117 0.169 0.000 1.139 175 I CA 1.120 62.538 61.300 0.195 0.000 1.438 175 I CB -0.232 37.786 38.000 0.029 0.000 1.085 175 I HN 0.092 nan 8.210 nan 0.000 0.427 176 N N 1.289 120.074 118.700 0.142 0.000 2.735 176 N HA 0.166 4.895 4.740 -0.018 0.000 0.312 176 N C -1.977 173.682 175.510 0.249 0.000 1.843 176 N CA -0.860 52.330 53.050 0.233 0.000 0.945 176 N CB 0.703 39.399 38.487 0.349 0.000 1.299 176 N HN 0.144 nan 8.380 nan 0.000 0.489 177 P HA -0.152 nan 4.420 nan 0.000 0.218 177 P C 0.713 178.062 177.300 0.082 0.000 1.148 177 P CA 1.447 64.624 63.100 0.129 0.000 0.822 177 P CB 0.469 32.238 31.700 0.115 0.000 0.784 178 E N -0.456 119.750 120.200 0.010 0.000 2.153 178 E HA -0.191 4.148 4.350 -0.018 0.000 0.194 178 E C 1.746 178.217 176.600 -0.214 0.000 0.988 178 E CA 1.347 57.667 56.400 -0.135 0.000 0.811 178 E CB -1.363 28.185 29.700 -0.254 0.000 0.746 178 E HN 0.543 nan 8.360 nan 0.000 0.466 179 H N -1.928 117.170 119.070 0.047 0.000 2.562 179 H HA 0.157 4.702 4.556 -0.018 0.000 0.267 179 H C -0.241 174.913 175.328 -0.289 0.000 0.959 179 H CA 0.352 56.343 56.048 -0.095 0.000 1.204 179 H CB 0.342 30.055 29.762 -0.082 0.000 1.430 179 H HN 0.078 nan 8.280 nan 0.000 0.545 180 Y N 1.517 121.849 120.300 0.054 0.000 2.748 180 Y HA 0.254 4.793 4.550 -0.017 0.000 0.359 180 Y C -2.484 173.400 175.900 -0.026 0.000 1.030 180 Y CA -3.231 54.866 58.100 -0.004 0.000 1.169 180 Y CB 0.643 39.068 38.460 -0.058 0.000 1.127 180 Y HN 0.049 nan 8.280 nan 0.000 0.644 181 P HA 0.070 nan 4.420 nan 0.000 0.275 181 P C 0.609 177.935 177.300 0.043 0.000 1.228 181 P CA -0.002 63.121 63.100 0.038 0.000 0.786 181 P CB 1.741 33.445 31.700 0.006 0.000 0.927 182 S N 1.026 116.751 115.700 0.042 0.000 2.522 182 S HA 0.305 4.764 4.470 -0.018 0.000 0.227 182 S C 0.827 175.445 174.600 0.030 0.000 0.986 182 S CA 0.398 58.623 58.200 0.042 0.000 0.929 182 S CB -0.321 62.910 63.200 0.052 0.000 0.769 182 S HN 0.774 nan 8.310 nan 0.000 0.529 183 A N 0.000 122.833 122.820 0.022 0.000 2.254 183 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 183 A CA 0.000 52.045 52.037 0.013 0.000 0.836 183 A CB 0.000 19.008 19.000 0.013 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486