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 2co3_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSXXXXXXXQ KSVDIVFSSP QDLTVSLIPV SGLKAGKNAP SAKIAKLVVN DATA SEQUENCE STTLKEFGVR GISNNVVDST GTAWRVAGKN TGKEIGVGLS SDSLRRSDST DATA SEQUENCE EKWNGVNWMT FNSNDTLDIV LTGPAQNVTA DTYPITLDVV GYQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 11 K N 1.178 121.584 120.400 0.009 0.000 2.468 11 K HA 0.695 5.015 4.320 0.000 0.000 0.252 11 K C -1.345 175.261 176.600 0.011 0.000 0.932 11 K CA -0.552 55.741 56.287 0.010 0.000 0.794 11 K CB 2.392 34.898 32.500 0.010 0.000 1.241 11 K HN 0.610 nan 8.250 nan 0.000 0.428 12 S N 0.616 116.323 115.700 0.012 0.000 2.513 12 S HA 0.757 5.227 4.470 0.000 0.000 0.299 12 S C -0.618 173.990 174.600 0.013 0.000 1.087 12 S CA -0.830 57.377 58.200 0.013 0.000 1.012 12 S CB 1.838 65.046 63.200 0.013 0.000 1.044 12 S HN 0.401 nan 8.310 nan 0.000 0.485 13 V N -0.848 119.074 119.914 0.013 0.000 3.147 13 V HA 0.667 4.787 4.120 0.000 0.000 0.306 13 V C -1.752 174.351 176.094 0.014 0.000 1.209 13 V CA -1.119 61.187 62.300 0.011 0.000 1.023 13 V CB 2.106 33.932 31.823 0.005 0.000 1.059 13 V HN 0.630 nan 8.190 nan 0.000 0.435 14 D N 3.242 123.649 120.400 0.011 0.000 2.249 14 D HA 0.527 5.167 4.640 0.000 0.000 0.246 14 D C -0.332 175.976 176.300 0.012 0.000 1.114 14 D CA -0.054 53.956 54.000 0.017 0.000 0.854 14 D CB 1.608 42.416 40.800 0.013 0.000 1.132 14 D HN 0.469 nan 8.370 nan 0.000 0.461 15 I N 2.867 123.459 120.570 0.037 0.000 2.315 15 I HA 0.201 4.371 4.170 0.000 0.000 0.291 15 I C 0.071 176.218 176.117 0.050 0.000 1.006 15 I CA -0.672 60.643 61.300 0.025 0.000 1.265 15 I CB 1.085 39.146 38.000 0.102 0.000 1.387 15 I HN -0.012 nan 8.210 nan 0.000 0.475 16 V N 7.510 127.391 119.914 -0.055 0.000 2.409 16 V HA 0.423 4.543 4.120 0.000 0.000 0.291 16 V C -0.474 175.545 176.094 -0.125 0.000 1.020 16 V CA -0.602 61.691 62.300 -0.011 0.000 0.848 16 V CB 1.573 33.380 31.823 -0.026 0.000 0.990 16 V HN 0.342 nan 8.190 nan 0.000 0.430 17 F N 3.232 123.179 119.950 -0.004 0.000 2.444 17 F HA 0.721 5.248 4.527 0.000 0.000 0.342 17 F C 0.635 176.432 175.800 -0.005 0.000 1.121 17 F CA -0.099 57.899 58.000 -0.004 0.000 0.997 17 F CB 2.156 41.154 39.000 -0.003 0.000 1.130 17 F HN 0.593 nan 8.300 nan 0.000 0.454 18 S N 0.524 116.299 115.700 0.126 0.000 2.685 18 S HA 0.711 5.181 4.470 0.000 0.000 0.282 18 S C -0.905 173.734 174.600 0.065 0.000 1.159 18 S CA -1.037 57.211 58.200 0.079 0.000 0.833 18 S CB 1.408 64.627 63.200 0.031 0.000 1.151 18 S HN 0.344 nan 8.310 nan 0.000 0.485 19 S N 2.870 118.596 115.700 0.043 0.000 2.584 19 S HA 0.361 4.831 4.470 0.000 0.000 0.273 19 S C -1.471 173.142 174.600 0.021 0.000 1.311 19 S CA -1.148 57.072 58.200 0.032 0.000 1.034 19 S CB 0.729 63.942 63.200 0.023 0.000 0.939 19 S HN 0.735 nan 8.310 nan 0.000 0.513 20 P HA -0.250 nan 4.420 nan 0.000 0.218 20 P C 0.947 178.252 177.300 0.008 0.000 1.150 20 P CA 1.382 64.490 63.100 0.012 0.000 0.841 20 P CB 0.270 31.977 31.700 0.012 0.000 0.784 21 Q N -0.616 119.188 119.800 0.007 0.000 2.424 21 Q HA -0.001 4.339 4.340 0.000 0.000 0.204 21 Q C 0.065 176.066 176.000 0.002 0.000 0.933 21 Q CA -0.081 55.724 55.803 0.003 0.000 0.929 21 Q CB 0.028 28.766 28.738 0.000 0.000 1.037 21 Q HN 0.187 nan 8.270 nan 0.000 0.511 22 D N 1.097 121.499 120.400 0.003 0.000 2.400 22 D HA 0.030 4.671 4.640 0.000 0.000 0.238 22 D C -0.500 175.797 176.300 -0.005 0.000 1.157 22 D CA 0.148 54.148 54.000 -0.000 0.000 0.889 22 D CB 0.816 41.619 40.800 0.004 0.000 1.199 22 D HN 0.124 nan 8.370 nan 0.000 0.436 23 L N 1.897 123.113 121.223 -0.010 0.000 2.272 23 L HA 0.363 4.703 4.340 0.000 0.000 0.289 23 L C -0.251 176.600 176.870 -0.032 0.000 1.032 23 L CA -0.163 54.664 54.840 -0.020 0.000 0.810 23 L CB 0.926 42.974 42.059 -0.019 0.000 1.205 23 L HN 0.409 nan 8.230 nan 0.000 0.422 24 T N 2.452 116.978 114.554 -0.046 0.000 2.861 24 T HA 0.776 5.126 4.350 0.000 0.000 0.287 24 T C -0.569 174.083 174.700 -0.081 0.000 1.003 24 T CA -0.752 61.316 62.100 -0.052 0.000 0.977 24 T CB 1.484 70.325 68.868 -0.044 0.000 0.996 24 T HN 0.320 nan 8.240 nan 0.000 0.448 25 V N 2.156 122.023 119.914 -0.078 0.000 2.628 25 V HA 0.819 4.939 4.120 0.000 0.000 0.306 25 V C -0.017 176.036 176.094 -0.068 0.000 1.045 25 V CA -0.754 61.485 62.300 -0.101 0.000 0.905 25 V CB 1.914 33.673 31.823 -0.107 0.000 0.997 25 V HN 1.094 nan 8.190 nan 0.000 0.436 26 S N 3.866 119.525 115.700 -0.069 0.000 2.557 26 S HA 0.741 5.211 4.470 0.000 0.000 0.291 26 S C -1.510 173.069 174.600 -0.034 0.000 1.116 26 S CA -0.483 57.690 58.200 -0.045 0.000 0.992 26 S CB 1.345 64.517 63.200 -0.045 0.000 1.028 26 S HN 0.628 nan 8.310 nan 0.000 0.484 27 L N 6.471 127.685 121.223 -0.015 0.000 2.342 27 L HA 0.664 5.004 4.340 0.000 0.000 0.276 27 L C -1.379 175.495 176.870 0.006 0.000 0.997 27 L CA -0.378 54.462 54.840 0.001 0.000 0.838 27 L CB 1.011 43.081 42.059 0.017 0.000 1.224 27 L HN 0.706 nan 8.230 nan 0.000 0.416 28 I N 7.699 128.271 120.570 0.004 0.000 2.330 28 I HA 0.422 4.593 4.170 0.000 0.000 0.289 28 I C -2.055 174.068 176.117 0.011 0.000 1.001 28 I CA -1.721 59.582 61.300 0.005 0.000 1.193 28 I CB 1.563 39.562 38.000 -0.002 0.000 1.345 28 I HN 0.478 nan 8.210 nan 0.000 0.461 29 P HA 0.159 nan 4.420 nan 0.000 0.276 29 P C -0.503 176.803 177.300 0.011 0.000 1.244 29 P CA -0.263 62.847 63.100 0.018 0.000 0.801 29 P CB 1.620 33.336 31.700 0.026 0.000 1.006 30 V N 2.104 122.023 119.914 0.007 0.000 2.498 30 V HA 0.150 4.270 4.120 0.000 0.000 0.279 30 V C 0.881 176.980 176.094 0.007 0.000 1.048 30 V CA 0.165 62.467 62.300 0.003 0.000 0.967 30 V CB 0.798 32.618 31.823 -0.005 0.000 0.988 30 V HN 0.590 nan 8.190 nan 0.000 0.473 31 S N 2.767 118.471 115.700 0.007 0.000 2.646 31 S HA 0.635 5.105 4.470 0.000 0.000 0.276 31 S C 1.088 175.692 174.600 0.007 0.000 1.222 31 S CA 0.348 58.553 58.200 0.009 0.000 1.014 31 S CB 1.406 64.611 63.200 0.008 0.000 0.991 31 S HN 1.484 nan 8.310 nan 0.000 0.533 32 G N 0.673 109.479 108.800 0.009 0.000 2.148 32 G HA2 -0.216 3.744 3.960 0.000 0.000 0.254 32 G HA3 -0.216 3.744 3.960 0.000 0.000 0.254 32 G C -0.021 174.882 174.900 0.006 0.000 0.981 32 G CA -0.157 44.947 45.100 0.007 0.000 0.670 32 G HN 0.554 nan 8.290 nan 0.000 0.528 33 L N -0.066 121.163 121.223 0.009 0.000 2.490 33 L HA 0.306 4.646 4.340 0.000 0.000 0.274 33 L C 0.541 177.417 176.870 0.010 0.000 1.201 33 L CA 0.184 55.028 54.840 0.005 0.000 0.869 33 L CB 0.452 42.515 42.059 0.007 0.000 1.123 33 L HN 0.044 nan 8.230 nan 0.000 0.484 34 K N 3.002 123.403 120.400 0.003 0.000 2.213 34 K HA 0.535 4.855 4.320 0.000 0.000 0.270 34 K C -0.078 176.527 176.600 0.008 0.000 1.002 34 K CA -0.316 55.975 56.287 0.006 0.000 0.868 34 K CB 1.693 34.193 32.500 0.000 0.000 1.093 34 K HN 0.591 nan 8.250 nan 0.000 0.454 35 A N 2.101 124.933 122.820 0.020 0.000 2.448 35 A HA 0.629 4.949 4.320 0.000 0.000 0.239 35 A C 0.838 178.429 177.584 0.011 0.000 1.080 35 A CA 0.895 52.948 52.037 0.027 0.000 0.779 35 A CB -0.451 18.572 19.000 0.038 0.000 1.026 35 A HN 0.858 nan 8.150 nan 0.000 0.499 36 G N 0.389 109.194 108.800 0.008 0.000 2.500 36 G HA2 -0.084 3.876 3.960 0.000 0.000 0.209 36 G HA3 -0.084 3.876 3.960 0.000 0.000 0.209 36 G C -0.419 174.474 174.900 -0.011 0.000 1.283 36 G CA -0.158 44.942 45.100 0.000 0.000 0.960 36 G HN 0.919 nan 8.290 nan 0.000 0.528 37 K N 0.829 121.221 120.400 -0.013 0.000 2.382 37 K HA 0.355 4.675 4.320 0.000 0.000 0.275 37 K C 0.195 176.781 176.600 -0.025 0.000 1.009 37 K CA 0.050 56.325 56.287 -0.020 0.000 0.970 37 K CB 0.378 32.868 32.500 -0.017 0.000 0.934 37 K HN 0.487 nan 8.250 nan 0.000 0.479 38 N N -0.034 118.646 118.700 -0.034 0.000 2.405 38 N HA 0.343 5.083 4.740 0.000 0.000 0.285 38 N C -1.236 174.252 175.510 -0.037 0.000 1.262 38 N CA -0.626 52.402 53.050 -0.038 0.000 0.773 38 N CB 2.021 40.476 38.487 -0.052 0.000 1.490 38 N HN 0.590 nan 8.380 nan 0.000 0.486 39 A N 1.499 124.297 122.820 -0.035 0.000 2.371 39 A HA 0.408 4.728 4.320 0.000 0.000 0.257 39 A C -2.184 175.375 177.584 -0.041 0.000 1.089 39 A CA -0.987 51.030 52.037 -0.033 0.000 0.794 39 A CB -0.281 18.703 19.000 -0.027 0.000 1.029 39 A HN 0.373 nan 8.150 nan 0.000 0.488 40 P HA 0.026 nan 4.420 nan 0.000 0.268 40 P C 0.288 177.561 177.300 -0.046 0.000 1.205 40 P CA 0.778 63.851 63.100 -0.045 0.000 0.771 40 P CB 1.204 32.882 31.700 -0.036 0.000 0.858 41 S N 0.266 115.931 115.700 -0.058 0.000 3.476 41 S HA -0.201 4.269 4.470 0.000 0.000 0.309 41 S C 0.514 175.080 174.600 -0.056 0.000 1.222 41 S CA 0.416 58.581 58.200 -0.059 0.000 0.922 41 S CB -1.683 61.491 63.200 -0.043 0.000 1.023 41 S HN 0.915 nan 8.310 nan 0.000 0.591 42 A N 1.234 124.017 122.820 -0.060 0.000 2.520 42 A HA 0.357 4.677 4.320 0.000 0.000 0.245 42 A C 0.494 178.042 177.584 -0.060 0.000 1.072 42 A CA 0.412 52.417 52.037 -0.053 0.000 0.761 42 A CB 0.204 19.170 19.000 -0.056 0.000 1.004 42 A HN 0.597 nan 8.150 nan 0.000 0.499 43 K N 1.579 121.952 120.400 -0.045 0.000 2.350 43 K HA 0.275 4.595 4.320 0.000 0.000 0.279 43 K C 0.795 177.368 176.600 -0.045 0.000 1.027 43 K CA 0.289 56.550 56.287 -0.043 0.000 0.969 43 K CB 0.623 33.106 32.500 -0.027 0.000 0.954 43 K HN 0.739 nan 8.250 nan 0.000 0.474 44 I N -1.885 118.655 120.570 -0.050 0.000 4.471 44 I HA 0.369 4.539 4.170 0.000 0.000 0.326 44 I C 0.169 176.276 176.117 -0.018 0.000 1.300 44 I CA -0.279 60.995 61.300 -0.042 0.000 1.237 44 I CB 0.965 38.923 38.000 -0.070 0.000 1.195 44 I HN 0.417 nan 8.210 nan 0.000 0.427 45 A N 1.250 124.061 122.820 -0.015 0.000 2.601 45 A HA 0.684 5.004 4.320 0.000 0.000 0.291 45 A C -1.531 176.055 177.584 0.003 0.000 1.075 45 A CA -0.665 51.375 52.037 0.004 0.000 0.671 45 A CB 1.588 20.603 19.000 0.024 0.000 1.277 45 A HN 0.183 nan 8.150 nan 0.000 0.417 46 K N 0.591 120.995 120.400 0.006 0.000 2.378 46 K HA 0.685 5.005 4.320 0.000 0.000 0.252 46 K C -1.921 174.680 176.600 0.002 0.000 0.931 46 K CA -0.659 55.629 56.287 0.003 0.000 0.794 46 K CB 1.688 34.188 32.500 -0.000 0.000 1.181 46 K HN 0.687 nan 8.250 nan 0.000 0.425 47 L N 4.805 126.027 121.223 -0.003 0.000 2.296 47 L HA 0.481 4.821 4.340 0.000 0.000 0.286 47 L C -1.589 175.260 176.870 -0.035 0.000 1.023 47 L CA -0.443 54.385 54.840 -0.020 0.000 0.812 47 L CB 1.744 43.793 42.059 -0.017 0.000 1.223 47 L HN 0.385 nan 8.230 nan 0.000 0.421 48 V N 5.746 125.625 119.914 -0.058 0.000 2.487 48 V HA 0.529 4.649 4.120 0.000 0.000 0.298 48 V C -0.522 175.499 176.094 -0.122 0.000 1.028 48 V CA -0.718 61.545 62.300 -0.060 0.000 0.860 48 V CB 1.822 33.621 31.823 -0.039 0.000 0.991 48 V HN 0.498 nan 8.190 nan 0.000 0.427 49 V N 4.461 124.281 119.914 -0.156 0.000 2.384 49 V HA 0.479 4.599 4.120 0.000 0.000 0.287 49 V C -0.286 175.749 176.094 -0.099 0.000 1.020 49 V CA -0.629 61.529 62.300 -0.236 0.000 0.850 49 V CB 1.748 33.212 31.823 -0.599 0.000 0.987 49 V HN 0.931 nan 8.190 nan 0.000 0.436 50 N N 2.731 121.383 118.700 -0.081 0.000 2.372 50 N HA 0.810 5.550 4.740 0.000 0.000 0.291 50 N C -0.911 174.587 175.510 -0.021 0.000 1.024 50 N CA -0.274 52.755 53.050 -0.037 0.000 0.873 50 N CB 1.905 40.367 38.487 -0.041 0.000 1.206 50 N HN 0.922 nan 8.380 nan 0.000 0.486 51 S N -1.371 114.331 115.700 0.003 0.000 2.720 51 S HA 0.051 4.521 4.470 0.000 0.000 0.318 51 S C -0.137 174.479 174.600 0.025 0.000 0.872 51 S CA -0.909 57.298 58.200 0.012 0.000 0.794 51 S CB -0.318 62.892 63.200 0.018 0.000 1.009 51 S HN 0.471 nan 8.310 nan 0.000 0.491 52 T N -0.778 113.785 114.554 0.015 0.000 3.219 52 T HA 0.293 4.643 4.350 0.000 0.000 0.249 52 T C 1.280 175.990 174.700 0.017 0.000 1.099 52 T CA 0.891 63.001 62.100 0.016 0.000 0.988 52 T CB -0.594 68.281 68.868 0.011 0.000 0.999 52 T HN 1.365 nan 8.240 nan 0.000 0.550 53 T N -2.008 112.558 114.554 0.019 0.000 3.100 53 T HA 0.316 4.666 4.350 0.000 0.000 0.255 53 T C 0.162 174.874 174.700 0.021 0.000 0.893 53 T CA -0.514 61.594 62.100 0.015 0.000 0.882 53 T CB -0.406 68.465 68.868 0.006 0.000 1.266 53 T HN 0.242 nan 8.240 nan 0.000 0.528 54 L N 2.643 123.888 121.223 0.036 0.000 2.416 54 L HA 0.479 4.819 4.340 0.000 0.000 0.272 54 L C 1.027 177.945 176.870 0.080 0.000 1.161 54 L CA 0.233 55.106 54.840 0.056 0.000 0.845 54 L CB 0.822 42.931 42.059 0.082 0.000 1.119 54 L HN 0.086 nan 8.230 nan 0.000 0.464 55 K N 2.506 122.947 120.400 0.068 0.000 2.214 55 K HA 0.227 4.548 4.320 0.000 0.000 0.201 55 K C -0.202 176.470 176.600 0.119 0.000 1.049 55 K CA 0.572 56.901 56.287 0.069 0.000 0.978 55 K CB 0.341 32.849 32.500 0.012 0.000 0.842 55 K HN 0.662 nan 8.250 nan 0.000 0.474 56 E N -0.300 119.992 120.200 0.153 0.000 2.416 56 E HA 0.398 4.748 4.350 0.000 0.000 0.273 56 E C -1.423 175.399 176.600 0.370 0.000 0.935 56 E CA -0.915 55.615 56.400 0.216 0.000 0.784 56 E CB 2.180 32.029 29.700 0.247 0.000 1.301 56 E HN -0.037 nan 8.360 nan 0.000 0.454 57 F N -1.639 118.497 119.950 0.310 0.000 2.631 57 F HA 0.783 5.310 4.527 0.001 0.000 0.308 57 F C -0.369 175.658 175.800 0.378 0.000 1.097 57 F CA -0.966 57.213 58.000 0.297 0.000 0.952 57 F CB 1.079 40.206 39.000 0.212 0.000 1.307 57 F HN 0.432 nan 8.300 nan 0.000 0.450 58 G N 0.723 109.873 108.800 0.583 0.000 2.410 58 G HA2 0.620 4.580 3.960 0.000 0.000 0.330 58 G HA3 0.620 4.580 3.960 0.000 0.000 0.330 58 G C -1.895 173.518 174.900 0.856 0.000 1.142 58 G CA -1.123 44.317 45.100 0.566 0.000 0.902 58 G HN 1.187 nan 8.290 nan 0.000 0.491 59 V N 1.583 122.008 119.914 0.853 0.000 2.808 59 V HA 0.842 4.962 4.120 0.000 0.000 0.308 59 V C -0.955 175.339 176.094 0.334 0.000 1.099 59 V CA -0.955 61.727 62.300 0.636 0.000 0.920 59 V CB 1.968 34.080 31.823 0.481 0.000 1.014 59 V HN 0.905 nan 8.190 nan 0.000 0.425 60 R N 3.627 124.173 120.500 0.077 0.000 2.698 60 R HA 0.677 5.017 4.340 0.000 0.000 0.275 60 R C -0.158 175.891 176.300 -0.419 0.000 1.001 60 R CA -0.369 55.561 56.100 -0.283 0.000 0.896 60 R CB 2.319 32.192 30.300 -0.712 0.000 1.218 60 R HN 0.936 nan 8.270 nan 0.000 0.462 61 G N 1.781 110.086 108.800 -0.825 0.000 2.476 61 G HA2 0.602 4.562 3.960 0.000 0.000 0.286 61 G HA3 0.602 4.562 3.960 0.000 0.000 0.286 61 G C -0.436 173.749 174.900 -1.192 0.000 1.177 61 G CA -0.478 43.631 45.100 -1.653 0.000 0.870 61 G HN 0.386 nan 8.290 nan 0.000 0.528 62 I N 1.012 121.006 120.570 -0.960 0.000 2.499 62 I HA 0.488 4.659 4.170 0.000 0.000 0.288 62 I C -0.016 175.873 176.117 -0.380 0.000 1.048 62 I CA -0.474 60.509 61.300 -0.528 0.000 1.062 62 I CB 2.223 40.054 38.000 -0.282 0.000 1.238 62 I HN 0.735 nan 8.210 nan 0.000 0.426 63 S N 3.343 118.907 115.700 -0.228 0.000 2.703 63 S HA 0.373 4.843 4.470 0.000 0.000 0.273 63 S C -0.230 174.370 174.600 0.001 0.000 1.178 63 S CA -0.850 57.335 58.200 -0.026 0.000 0.838 63 S CB 1.472 64.777 63.200 0.176 0.000 1.178 63 S HN 0.491 nan 8.310 nan 0.000 0.494 64 N N 1.182 119.909 118.700 0.044 0.000 2.521 64 N HA 0.131 4.872 4.740 0.000 0.000 0.188 64 N C -0.311 175.225 175.510 0.042 0.000 1.146 64 N CA 0.385 53.455 53.050 0.032 0.000 0.893 64 N CB -0.606 37.903 38.487 0.036 0.000 0.975 64 N HN 0.714 nan 8.380 nan 0.000 0.451 65 N N 0.141 118.885 118.700 0.073 0.000 2.710 65 N HA 0.119 4.859 4.740 0.000 0.000 0.244 65 N C -1.666 173.918 175.510 0.123 0.000 1.321 65 N CA -0.117 52.981 53.050 0.079 0.000 0.758 65 N CB 0.856 39.391 38.487 0.080 0.000 1.284 65 N HN -0.308 nan 8.380 nan 0.000 0.530 66 V N 2.771 122.730 119.914 0.075 0.000 2.461 66 V HA 0.126 4.246 4.120 0.000 0.000 0.275 66 V C 1.318 177.456 176.094 0.075 0.000 1.047 66 V CA -0.346 62.011 62.300 0.094 0.000 0.955 66 V CB 1.341 33.147 31.823 -0.028 0.000 0.988 66 V HN 0.528 nan 8.190 nan 0.000 0.471 67 V N 0.308 120.287 119.914 0.109 0.000 3.483 67 V HA 0.388 4.508 4.120 0.000 0.000 0.301 67 V C 0.055 176.170 176.094 0.036 0.000 1.389 67 V CA 0.129 62.464 62.300 0.059 0.000 1.101 67 V CB -0.173 31.680 31.823 0.050 0.000 0.971 67 V HN 0.885 nan 8.190 nan 0.000 0.434 68 D N -1.885 118.535 120.400 0.034 0.000 2.579 68 D HA 0.313 4.953 4.640 0.000 0.000 0.257 68 D C 0.909 177.194 176.300 -0.024 0.000 1.176 68 D CA 0.053 54.058 54.000 0.008 0.000 0.914 68 D CB 1.392 42.204 40.800 0.020 0.000 1.431 68 D HN -0.171 nan 8.370 nan 0.000 0.454 69 S N -1.121 114.556 115.700 -0.038 0.000 2.423 69 S HA -0.109 4.361 4.470 0.000 0.000 0.231 69 S C 1.442 175.973 174.600 -0.114 0.000 1.014 69 S CA 1.859 60.018 58.200 -0.068 0.000 0.965 69 S CB -0.665 62.499 63.200 -0.059 0.000 0.785 69 S HN 0.651 nan 8.310 nan 0.000 0.495 70 T N -2.161 112.333 114.554 -0.100 0.000 3.107 70 T HA 0.413 4.763 4.350 0.000 0.000 0.249 70 T C 1.372 175.960 174.700 -0.187 0.000 1.096 70 T CA 0.612 62.623 62.100 -0.148 0.000 1.012 70 T CB -0.076 68.746 68.868 -0.077 0.000 0.977 70 T HN 0.702 nan 8.240 nan 0.000 0.527 71 G N 2.007 110.721 108.800 -0.142 0.000 2.198 71 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 71 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 71 G C 0.704 175.603 174.900 -0.001 0.000 1.025 71 G CA 0.651 45.656 45.100 -0.158 0.000 0.769 71 G HN 0.852 nan 8.290 nan 0.000 0.507 72 T N -3.374 111.257 114.554 0.128 0.000 3.086 72 T HA 0.676 5.026 4.350 0.000 0.000 0.250 72 T C 0.774 175.693 174.700 0.365 0.000 1.074 72 T CA 1.175 63.435 62.100 0.267 0.000 0.988 72 T CB 0.884 69.858 68.868 0.176 0.000 0.988 72 T HN 1.756 nan 8.240 nan 0.000 0.530 73 A N 0.922 123.978 122.820 0.394 0.000 2.520 73 A HA 0.734 5.054 4.320 0.000 0.000 0.298 73 A C -1.536 176.302 177.584 0.424 0.000 1.051 73 A CA -1.378 50.803 52.037 0.241 0.000 0.690 73 A CB 1.328 20.363 19.000 0.059 0.000 1.281 73 A HN 0.660 nan 8.150 nan 0.000 0.402 74 W N 0.660 121.940 121.300 -0.034 0.000 2.895 74 W HA 0.803 5.463 4.660 -0.000 0.000 0.377 74 W C -1.211 175.293 176.519 -0.026 0.000 1.191 74 W CA -0.883 56.444 57.345 -0.031 0.000 1.179 74 W CB 0.836 30.277 29.460 -0.032 0.000 1.469 74 W HN 0.683 nan 8.180 nan 0.000 0.577 75 R N 0.961 121.558 120.500 0.162 0.000 2.740 75 R HA 0.776 5.116 4.340 0.000 0.000 0.282 75 R C -1.613 174.772 176.300 0.142 0.000 0.969 75 R CA -1.168 54.952 56.100 0.034 0.000 0.918 75 R CB 2.591 32.910 30.300 0.031 0.000 1.175 75 R HN 0.381 nan 8.270 nan 0.000 0.464 76 V N 1.348 121.318 119.914 0.093 0.000 2.709 76 V HA 0.556 4.676 4.120 0.000 0.000 0.308 76 V C -0.413 175.821 176.094 0.233 0.000 1.062 76 V CA -0.930 61.485 62.300 0.192 0.000 0.901 76 V CB 1.884 33.843 31.823 0.226 0.000 1.003 76 V HN 0.940 nan 8.190 nan 0.000 0.425 77 A N 2.853 125.793 122.820 0.200 0.000 2.310 77 A HA 0.782 5.102 4.320 0.000 0.000 0.299 77 A C 0.627 178.279 177.584 0.114 0.000 1.147 77 A CA 0.095 52.239 52.037 0.177 0.000 0.818 77 A CB 0.831 19.884 19.000 0.089 0.000 1.096 77 A HN 1.197 nan 8.150 nan 0.000 0.495 78 G N 0.630 109.424 108.800 -0.009 0.000 2.441 78 G HA2 0.304 4.264 3.960 0.000 0.000 0.243 78 G HA3 0.304 4.264 3.960 0.000 0.000 0.243 78 G C 0.610 175.360 174.900 -0.250 0.000 1.281 78 G CA -0.388 44.407 45.100 -0.509 0.000 0.854 78 G HN 0.843 nan 8.290 nan 0.000 0.560 79 K N 1.291 121.531 120.400 -0.266 0.000 2.103 79 K HA -0.118 4.202 4.320 0.000 0.000 0.207 79 K C 1.901 178.439 176.600 -0.104 0.000 1.048 79 K CA 1.390 57.595 56.287 -0.137 0.000 0.930 79 K CB 0.068 32.496 32.500 -0.120 0.000 0.716 79 K HN 0.393 nan 8.250 nan 0.000 0.444 80 N N -0.365 118.259 118.700 -0.126 0.000 2.305 80 N HA -0.069 4.671 4.740 0.000 0.000 0.179 80 N C 1.803 177.277 175.510 -0.060 0.000 1.019 80 N CA 1.634 54.636 53.050 -0.080 0.000 0.869 80 N CB 0.078 38.519 38.487 -0.076 0.000 1.000 80 N HN 0.304 nan 8.380 nan 0.000 0.431 81 T N -3.880 110.632 114.554 -0.071 0.000 3.001 81 T HA 0.311 4.661 4.350 0.000 0.000 0.251 81 T C 1.387 176.078 174.700 -0.014 0.000 1.040 81 T CA 0.774 62.854 62.100 -0.033 0.000 0.985 81 T CB 0.518 69.374 68.868 -0.020 0.000 1.011 81 T HN 0.233 nan 8.240 nan 0.000 0.509 82 G N 1.852 110.640 108.800 -0.020 0.000 2.184 82 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 82 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 82 G C 0.150 175.079 174.900 0.049 0.000 0.975 82 G CA 0.198 45.305 45.100 0.011 0.000 0.642 82 G HN 0.604 nan 8.290 nan 0.000 0.536 83 K N 1.366 121.806 120.400 0.067 0.000 2.382 83 K HA 0.349 4.669 4.320 0.000 0.000 0.275 83 K C 0.653 177.372 176.600 0.199 0.000 1.009 83 K CA 0.205 56.559 56.287 0.111 0.000 0.970 83 K CB 0.757 33.331 32.500 0.123 0.000 0.934 83 K HN 0.612 nan 8.250 nan 0.000 0.479 84 E N 1.760 122.038 120.200 0.130 0.000 2.227 84 E HA 0.468 4.818 4.350 0.000 0.000 0.268 84 E C -0.042 176.556 176.600 -0.004 0.000 0.990 84 E CA -0.739 55.728 56.400 0.111 0.000 0.856 84 E CB 1.387 31.119 29.700 0.054 0.000 1.159 84 E HN 0.475 nan 8.360 nan 0.000 0.401 85 I N -2.400 118.098 120.570 -0.120 0.000 2.785 85 I HA 0.686 4.856 4.170 0.000 0.000 0.302 85 I C -0.044 175.947 176.117 -0.211 0.000 1.069 85 I CA -1.184 59.961 61.300 -0.258 0.000 1.045 85 I CB 2.045 39.726 38.000 -0.532 0.000 1.236 85 I HN 0.477 nan 8.210 nan 0.000 0.429 86 G N 3.932 112.606 108.800 -0.211 0.000 2.319 86 G HA2 0.588 4.548 3.960 0.000 0.000 0.308 86 G HA3 0.588 4.548 3.960 0.000 0.000 0.308 86 G C -0.445 174.259 174.900 -0.327 0.000 1.117 86 G CA -0.505 44.461 45.100 -0.224 0.000 0.903 86 G HN 0.872 nan 8.290 nan 0.000 0.436 87 V N 0.551 120.158 119.914 -0.513 0.000 3.126 87 V HA 1.093 5.213 4.120 0.000 0.000 0.314 87 V C 0.307 175.862 176.094 -0.899 0.000 1.138 87 V CA -0.277 61.615 62.300 -0.679 0.000 1.034 87 V CB 1.591 32.936 31.823 -0.796 0.000 1.075 87 V HN 1.736 nan 8.190 nan 0.000 0.442 88 G N 0.369 108.715 108.800 -0.758 0.000 2.313 88 G HA2 0.475 4.435 3.960 0.000 0.000 0.296 88 G HA3 0.475 4.435 3.960 0.000 0.000 0.296 88 G C -1.880 172.904 174.900 -0.195 0.000 1.356 88 G CA -0.963 43.818 45.100 -0.532 0.000 0.833 88 G HN 0.942 nan 8.290 nan 0.000 0.552 89 L N 1.518 122.743 121.223 0.003 0.000 2.456 89 L HA 0.439 4.779 4.340 0.000 0.000 0.272 89 L C 1.684 178.553 176.870 -0.001 0.000 1.189 89 L CA 0.259 55.115 54.840 0.027 0.000 0.846 89 L CB 1.006 43.118 42.059 0.088 0.000 1.111 89 L HN 0.856 nan 8.230 nan 0.000 0.475 90 S N 1.072 116.768 115.700 -0.006 0.000 2.593 90 S HA 0.137 4.607 4.470 0.000 0.000 0.269 90 S C 1.240 175.853 174.600 0.022 0.000 1.334 90 S CA -0.181 58.016 58.200 -0.006 0.000 1.015 90 S CB 0.867 64.062 63.200 -0.008 0.000 0.912 90 S HN 0.580 nan 8.310 nan 0.000 0.541 91 S N 1.260 116.969 115.700 0.014 0.000 2.370 91 S HA -0.126 4.344 4.470 0.000 0.000 0.226 91 S C 1.350 175.975 174.600 0.042 0.000 1.033 91 S CA 1.522 59.738 58.200 0.027 0.000 1.011 91 S CB -0.682 62.526 63.200 0.012 0.000 0.852 91 S HN 0.812 nan 8.310 nan 0.000 0.457 92 D N 1.220 121.640 120.400 0.034 0.000 2.149 92 D HA -0.031 4.609 4.640 0.000 0.000 0.198 92 D C 2.164 178.507 176.300 0.072 0.000 0.990 92 D CA 0.976 55.002 54.000 0.043 0.000 0.839 92 D CB -0.400 40.419 40.800 0.031 0.000 0.948 92 D HN 0.260 nan 8.370 nan 0.000 0.460 93 S N 0.064 115.808 115.700 0.074 0.000 2.368 93 S HA -0.037 4.433 4.470 0.000 0.000 0.224 93 S C 2.181 176.921 174.600 0.233 0.000 1.029 93 S CA 0.384 58.649 58.200 0.109 0.000 0.988 93 S CB -0.152 63.072 63.200 0.040 0.000 0.838 93 S HN 0.246 nan 8.310 nan 0.000 0.462 94 L N 1.102 122.442 121.223 0.195 0.000 2.079 94 L HA -0.107 4.233 4.340 0.000 0.000 0.210 94 L C 2.534 179.498 176.870 0.158 0.000 1.081 94 L CA 1.195 56.176 54.840 0.234 0.000 0.752 94 L CB -0.445 41.694 42.059 0.133 0.000 0.896 94 L HN 0.237 nan 8.230 nan 0.000 0.433 95 R N -0.246 120.318 120.500 0.106 0.000 2.237 95 R HA -0.088 4.253 4.340 0.000 0.000 0.219 95 R C 1.968 178.302 176.300 0.056 0.000 1.080 95 R CA 0.628 56.763 56.100 0.058 0.000 0.995 95 R CB -0.174 30.153 30.300 0.043 0.000 0.875 95 R HN 0.368 nan 8.270 nan 0.000 0.462 96 R N 0.258 120.833 120.500 0.125 0.000 2.310 96 R HA 0.086 4.426 4.340 0.000 0.000 0.202 96 R C 0.631 176.945 176.300 0.023 0.000 0.933 96 R CA -0.073 56.101 56.100 0.122 0.000 1.054 96 R CB 0.314 30.740 30.300 0.210 0.000 0.985 96 R HN -0.046 nan 8.270 nan 0.000 0.489 97 S N 0.597 116.203 115.700 -0.156 0.000 2.568 97 S HA -0.034 4.436 4.470 0.000 0.000 0.282 97 S C 0.478 174.850 174.600 -0.380 0.000 1.338 97 S CA -0.498 57.302 58.200 -0.667 0.000 1.045 97 S CB 0.734 63.506 63.200 -0.713 0.000 0.873 97 S HN 0.115 nan 8.310 nan 0.000 0.516 98 D N 1.493 121.643 120.400 -0.417 0.000 2.202 98 D HA 0.146 4.786 4.640 0.000 0.000 0.214 98 D C 0.714 176.916 176.300 -0.164 0.000 0.967 98 D CA 1.048 54.924 54.000 -0.208 0.000 0.871 98 D CB -0.091 40.624 40.800 -0.141 0.000 1.020 98 D HN 0.614 nan 8.370 nan 0.000 0.474 99 S N -1.745 113.830 115.700 -0.207 0.000 2.643 99 S HA 0.556 5.026 4.470 0.000 0.000 0.270 99 S C -1.053 173.419 174.600 -0.213 0.000 1.166 99 S CA -0.845 57.263 58.200 -0.154 0.000 0.815 99 S CB 2.044 65.203 63.200 -0.069 0.000 1.139 99 S HN -0.120 nan 8.310 nan 0.000 0.472 100 T N 1.645 116.094 114.554 -0.176 0.000 2.833 100 T HA 0.660 5.010 4.350 0.000 0.000 0.297 100 T C -0.902 173.666 174.700 -0.220 0.000 1.015 100 T CA -0.238 61.742 62.100 -0.201 0.000 0.963 100 T CB 1.219 70.000 68.868 -0.144 0.000 0.955 100 T HN 0.617 nan 8.240 nan 0.000 0.449 101 E N 1.819 121.800 120.200 -0.365 0.000 2.281 101 E HA 0.627 4.977 4.350 0.000 0.000 0.257 101 E C -0.577 175.738 176.600 -0.475 0.000 0.971 101 E CA -0.892 55.268 56.400 -0.400 0.000 0.839 101 E CB 1.499 30.904 29.700 -0.491 0.000 1.238 101 E HN 0.361 nan 8.360 nan 0.000 0.412 102 K N 1.155 121.358 120.400 -0.328 0.000 2.450 102 K HA 0.353 4.673 4.320 0.000 0.000 0.257 102 K C -1.658 174.937 176.600 -0.008 0.000 0.953 102 K CA -0.636 55.549 56.287 -0.169 0.000 0.844 102 K CB 0.704 33.184 32.500 -0.035 0.000 1.103 102 K HN 0.306 nan 8.250 nan 0.000 0.429 103 W N 3.823 125.204 121.300 0.135 0.000 2.532 103 W HA 0.334 4.994 4.660 -0.000 0.000 0.321 103 W C -0.255 176.340 176.519 0.126 0.000 1.037 103 W CA -1.151 56.227 57.345 0.056 0.000 1.220 103 W CB 0.839 30.234 29.460 -0.108 0.000 1.361 103 W HN 0.698 nan 8.180 nan 0.000 0.468 104 N N 1.409 120.282 118.700 0.289 0.000 2.705 104 N HA -0.197 4.543 4.740 0.000 0.000 0.255 104 N C 1.005 176.617 175.510 0.170 0.000 1.008 104 N CA 1.835 55.003 53.050 0.198 0.000 0.742 104 N CB -1.158 37.445 38.487 0.193 0.000 0.906 104 N HN 0.957 nan 8.380 nan 0.000 0.541 105 G N -2.393 106.489 108.800 0.137 0.000 2.168 105 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 105 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 105 G C -0.026 174.917 174.900 0.071 0.000 0.997 105 G CA 0.516 45.668 45.100 0.087 0.000 0.708 105 G HN 0.531 nan 8.290 nan 0.000 0.520 106 V N 0.444 120.429 119.914 0.118 0.000 2.709 106 V HA 0.479 4.599 4.120 0.000 0.000 0.308 106 V C -0.310 175.790 176.094 0.010 0.000 1.062 106 V CA -1.523 60.797 62.300 0.034 0.000 0.901 106 V CB 1.946 33.799 31.823 0.051 0.000 1.003 106 V HN 0.255 nan 8.190 nan 0.000 0.425 107 N N 2.725 121.342 118.700 -0.139 0.000 2.472 107 N HA 0.379 5.119 4.740 0.000 0.000 0.277 107 N C -1.257 174.085 175.510 -0.280 0.000 1.081 107 N CA -0.095 52.858 53.050 -0.161 0.000 0.973 107 N CB 1.292 39.694 38.487 -0.142 0.000 1.105 107 N HN 0.621 nan 8.380 nan 0.000 0.470 108 W N 1.628 122.651 121.300 -0.463 0.000 2.785 108 W HA 0.477 5.137 4.660 -0.000 0.000 0.333 108 W C 0.133 176.391 176.519 -0.435 0.000 1.062 108 W CA -0.587 56.477 57.345 -0.469 0.000 1.233 108 W CB 1.038 29.999 29.460 -0.832 0.000 1.413 108 W HN 0.110 nan 8.180 nan 0.000 0.489 109 M N 2.731 122.336 119.600 0.008 0.000 2.264 109 M HA 0.385 4.865 4.480 0.000 0.000 0.352 109 M C 0.440 176.654 176.300 -0.145 0.000 1.173 109 M CA -0.364 54.861 55.300 -0.124 0.000 1.075 109 M CB 1.362 33.929 32.600 -0.055 0.000 1.621 109 M HN 0.485 nan 8.290 nan 0.000 0.457 110 T N -0.111 114.195 114.554 -0.414 0.000 2.929 110 T HA 0.779 5.129 4.350 0.000 0.000 0.284 110 T C -0.740 173.483 174.700 -0.794 0.000 1.014 110 T CA -0.592 61.297 62.100 -0.353 0.000 1.051 110 T CB 1.028 69.784 68.868 -0.188 0.000 1.028 110 T HN 0.374 nan 8.240 nan 0.000 0.485 111 F N 0.140 119.782 119.950 -0.513 0.000 2.613 111 F HA 0.475 5.003 4.527 0.000 0.000 0.314 111 F C 0.107 175.590 175.800 -0.528 0.000 1.075 111 F CA -1.394 56.253 58.000 -0.589 0.000 0.945 111 F CB 1.625 40.129 39.000 -0.828 0.000 1.310 111 F HN 0.453 nan 8.300 nan 0.000 0.467 112 N N 0.794 119.481 118.700 -0.021 0.000 2.520 112 N HA 0.201 4.941 4.740 0.000 0.000 0.273 112 N C -0.311 175.351 175.510 0.252 0.000 1.155 112 N CA -0.253 52.847 53.050 0.085 0.000 0.967 112 N CB 1.048 39.594 38.487 0.098 0.000 1.092 112 N HN 0.660 nan 8.380 nan 0.000 0.457 113 S N 1.619 117.508 115.700 0.315 0.000 2.580 113 S HA 0.141 4.611 4.470 0.000 0.000 0.266 113 S C 0.749 175.499 174.600 0.250 0.000 1.354 113 S CA -0.451 57.986 58.200 0.395 0.000 1.008 113 S CB 0.669 64.023 63.200 0.256 0.000 0.898 113 S HN 0.643 nan 8.310 nan 0.000 0.555 114 N N -1.183 117.636 118.700 0.198 0.000 2.946 114 N HA -0.145 4.595 4.740 0.000 0.000 0.207 114 N C -1.288 174.304 175.510 0.137 0.000 0.906 114 N CA 1.769 54.897 53.050 0.128 0.000 1.035 114 N CB -1.650 36.895 38.487 0.098 0.000 0.998 114 N HN 0.754 nan 8.380 nan 0.000 0.595 115 D N 1.551 122.072 120.400 0.201 0.000 2.277 115 D HA 0.300 4.940 4.640 0.000 0.000 0.249 115 D C 0.445 176.850 176.300 0.176 0.000 1.134 115 D CA 0.205 54.312 54.000 0.178 0.000 0.863 115 D CB 0.913 41.839 40.800 0.209 0.000 1.143 115 D HN 0.276 nan 8.370 nan 0.000 0.458 116 T N 0.067 114.683 114.554 0.104 0.000 2.909 116 T HA 0.667 5.017 4.350 0.000 0.000 0.286 116 T C 0.212 174.940 174.700 0.047 0.000 1.002 116 T CA -0.885 61.254 62.100 0.066 0.000 1.074 116 T CB 0.813 69.703 68.868 0.036 0.000 0.984 116 T HN 0.170 nan 8.240 nan 0.000 0.495 117 L N 1.795 123.026 121.223 0.014 0.000 2.365 117 L HA 0.515 4.855 4.340 0.000 0.000 0.273 117 L C -0.573 176.289 176.870 -0.013 0.000 1.000 117 L CA -1.203 53.621 54.840 -0.027 0.000 0.819 117 L CB 1.883 43.869 42.059 -0.122 0.000 1.284 117 L HN 0.641 nan 8.230 nan 0.000 0.418 118 D N 3.399 123.794 120.400 -0.009 0.000 2.198 118 D HA 0.417 5.057 4.640 0.000 0.000 0.245 118 D C -0.303 175.988 176.300 -0.016 0.000 1.079 118 D CA -0.225 53.770 54.000 -0.009 0.000 0.854 118 D CB 2.396 43.191 40.800 -0.008 0.000 1.148 118 D HN 0.096 nan 8.370 nan 0.000 0.456 119 I N 2.508 123.067 120.570 -0.019 0.000 2.359 119 I HA 0.309 4.479 4.170 0.000 0.000 0.294 119 I C 0.596 176.661 176.117 -0.087 0.000 0.987 119 I CA -0.848 60.424 61.300 -0.048 0.000 1.225 119 I CB 1.074 39.065 38.000 -0.014 0.000 1.366 119 I HN 0.128 nan 8.210 nan 0.000 0.466 120 V N 4.564 124.397 119.914 -0.136 0.000 3.160 120 V HA 0.579 4.700 4.120 0.000 0.000 0.310 120 V C -0.561 175.421 176.094 -0.187 0.000 1.181 120 V CA -1.149 61.072 62.300 -0.132 0.000 1.047 120 V CB 2.342 34.109 31.823 -0.094 0.000 1.068 120 V HN 0.460 nan 8.190 nan 0.000 0.441 121 L N 3.203 124.330 121.223 -0.161 0.000 2.385 121 L HA 0.398 4.738 4.340 0.000 0.000 0.281 121 L C 1.029 177.808 176.870 -0.151 0.000 1.106 121 L CA 0.105 54.838 54.840 -0.179 0.000 0.856 121 L CB 1.017 42.986 42.059 -0.150 0.000 1.186 121 L HN 1.050 nan 8.230 nan 0.000 0.453 122 T N 0.485 114.936 114.554 -0.172 0.000 2.788 122 T HA 0.565 4.915 4.350 0.000 0.000 0.287 122 T C 0.874 175.515 174.700 -0.098 0.000 1.007 122 T CA 0.048 62.070 62.100 -0.131 0.000 1.005 122 T CB 1.638 70.420 68.868 -0.144 0.000 1.012 122 T HN 0.902 nan 8.240 nan 0.000 0.530 123 G N 1.893 110.650 108.800 -0.072 0.000 2.578 123 G HA2 -0.141 3.819 3.960 0.000 0.000 0.275 123 G HA3 -0.141 3.819 3.960 0.000 0.000 0.275 123 G C -2.353 172.516 174.900 -0.051 0.000 1.271 123 G CA -0.315 44.752 45.100 -0.055 0.000 0.941 123 G HN 0.958 nan 8.290 nan 0.000 0.564 124 P HA 0.476 nan 4.420 nan 0.000 0.271 124 P C 0.371 177.643 177.300 -0.047 0.000 1.233 124 P CA 0.544 63.620 63.100 -0.040 0.000 0.789 124 P CB 0.058 31.739 31.700 -0.033 0.000 0.951 125 A N 1.964 124.760 122.820 -0.041 0.000 2.587 125 A HA -0.032 4.288 4.320 0.000 0.000 0.235 125 A C 0.316 177.871 177.584 -0.048 0.000 1.044 125 A CA 0.515 52.526 52.037 -0.043 0.000 0.754 125 A CB -0.695 18.285 19.000 -0.034 0.000 0.968 125 A HN 0.529 nan 8.150 nan 0.000 0.509 126 Q N 1.093 120.857 119.800 -0.059 0.000 2.309 126 Q HA 0.300 4.641 4.340 0.000 0.000 0.264 126 Q C -0.604 175.363 176.000 -0.055 0.000 1.008 126 Q CA -0.910 54.854 55.803 -0.065 0.000 0.853 126 Q CB 1.647 30.328 28.738 -0.095 0.000 1.314 126 Q HN 0.755 nan 8.270 nan 0.000 0.448 127 N N 1.947 120.621 118.700 -0.043 0.000 2.485 127 N HA 0.204 4.945 4.740 0.000 0.000 0.243 127 N C -1.497 173.997 175.510 -0.027 0.000 0.987 127 N CA -0.120 52.914 53.050 -0.028 0.000 0.940 127 N CB 1.010 39.487 38.487 -0.017 0.000 1.122 127 N HN 0.274 nan 8.380 nan 0.000 0.509 128 V N 2.981 122.877 119.914 -0.029 0.000 2.407 128 V HA 0.258 4.378 4.120 0.000 0.000 0.278 128 V C 0.763 176.886 176.094 0.047 0.000 1.037 128 V CA -0.603 61.685 62.300 -0.021 0.000 0.900 128 V CB 1.243 33.021 31.823 -0.075 0.000 0.983 128 V HN 0.506 nan 8.190 nan 0.000 0.459 129 T N 4.528 119.145 114.554 0.105 0.000 2.901 129 T HA 0.385 4.735 4.350 0.000 0.000 0.301 129 T C 0.603 175.397 174.700 0.157 0.000 1.012 129 T CA 0.001 62.170 62.100 0.115 0.000 1.135 129 T CB 0.982 69.919 68.868 0.114 0.000 0.936 129 T HN 0.977 nan 8.240 nan 0.000 0.539 130 A N 3.621 126.494 122.820 0.088 0.000 2.545 130 A HA 0.431 4.751 4.320 0.000 0.000 0.253 130 A C 0.471 178.078 177.584 0.038 0.000 1.074 130 A CA 0.095 52.178 52.037 0.076 0.000 0.760 130 A CB -0.133 18.889 19.000 0.037 0.000 1.005 130 A HN 0.876 nan 8.150 nan 0.000 0.506 131 D N -0.077 120.336 120.400 0.022 0.000 2.804 131 D HA 0.328 4.968 4.640 0.000 0.000 0.309 131 D C -1.171 174.977 176.300 -0.253 0.000 1.311 131 D CA -0.194 53.692 54.000 -0.190 0.000 0.765 131 D CB 0.952 41.509 40.800 -0.406 0.000 1.293 131 D HN 0.356 nan 8.370 nan 0.000 0.434 132 T N 1.213 115.533 114.554 -0.390 0.000 2.797 132 T HA 0.600 4.950 4.350 0.000 0.000 0.279 132 T C -0.969 173.463 174.700 -0.448 0.000 0.991 132 T CA -0.235 61.721 62.100 -0.239 0.000 0.979 132 T CB 0.453 69.253 68.868 -0.113 0.000 0.943 132 T HN 0.149 nan 8.240 nan 0.000 0.444 133 Y N 3.611 123.920 120.300 0.014 0.000 2.363 133 Y HA 0.366 4.916 4.550 0.000 0.000 0.325 133 Y C -2.021 173.903 175.900 0.039 0.000 0.984 133 Y CA -2.543 55.571 58.100 0.023 0.000 1.248 133 Y CB 1.101 39.567 38.460 0.010 0.000 1.116 133 Y HN 0.431 nan 8.280 nan 0.000 0.470 134 P HA 0.310 nan 4.420 nan 0.000 0.281 134 P C -0.587 176.821 177.300 0.180 0.000 1.252 134 P CA -0.116 63.062 63.100 0.129 0.000 0.778 134 P CB 1.442 33.190 31.700 0.081 0.000 0.895 135 I N -0.634 120.043 120.570 0.179 0.000 2.530 135 I HA 0.652 4.822 4.170 0.000 0.000 0.297 135 I C -0.840 175.387 176.117 0.182 0.000 1.011 135 I CA -0.607 60.848 61.300 0.259 0.000 1.107 135 I CB 2.504 40.684 38.000 0.300 0.000 1.285 135 I HN 0.059 nan 8.210 nan 0.000 0.436 136 T N 6.878 121.524 114.554 0.154 0.000 2.841 136 T HA 0.542 4.892 4.350 0.000 0.000 0.285 136 T C -0.619 174.045 174.700 -0.060 0.000 0.991 136 T CA -0.476 61.642 62.100 0.029 0.000 0.966 136 T CB 1.469 70.321 68.868 -0.026 0.000 0.962 136 T HN 0.330 nan 8.240 nan 0.000 0.438 137 L N 3.102 124.315 121.223 -0.016 0.000 2.333 137 L HA 0.529 4.869 4.340 0.000 0.000 0.280 137 L C -0.336 176.527 176.870 -0.011 0.000 1.004 137 L CA -0.559 54.256 54.840 -0.041 0.000 0.820 137 L CB 1.762 43.847 42.059 0.043 0.000 1.247 137 L HN 0.673 nan 8.230 nan 0.000 0.416 138 D N 2.420 122.824 120.400 0.006 0.000 2.233 138 D HA 0.448 5.088 4.640 0.000 0.000 0.240 138 D C -0.878 175.578 176.300 0.260 0.000 1.074 138 D CA -0.163 53.909 54.000 0.120 0.000 0.838 138 D CB 1.813 42.701 40.800 0.147 0.000 1.124 138 D HN 0.114 nan 8.370 nan 0.000 0.475 139 V N 4.174 124.204 119.914 0.193 0.000 2.459 139 V HA 0.509 4.629 4.120 0.000 0.000 0.295 139 V C -0.264 175.927 176.094 0.162 0.000 1.029 139 V CA -0.767 61.655 62.300 0.203 0.000 0.874 139 V CB 1.896 33.704 31.823 -0.025 0.000 0.985 139 V HN 0.421 nan 8.190 nan 0.000 0.438 140 V N 3.400 123.419 119.914 0.174 0.000 2.483 140 V HA 0.596 4.716 4.120 0.000 0.000 0.297 140 V C 0.687 176.811 176.094 0.050 0.000 1.027 140 V CA -0.593 61.699 62.300 -0.013 0.000 0.855 140 V CB 1.870 33.506 31.823 -0.311 0.000 0.995 140 V HN 0.974 nan 8.190 nan 0.000 0.424 141 G N 2.987 111.793 108.800 0.010 0.000 2.380 141 G HA2 0.167 4.127 3.960 0.000 0.000 0.242 141 G HA3 0.167 4.127 3.960 0.000 0.000 0.242 141 G C -0.698 174.208 174.900 0.011 0.000 1.298 141 G CA 0.105 45.245 45.100 0.066 0.000 0.878 141 G HN 0.757 nan 8.290 nan 0.000 0.542 142 Y N 1.839 122.115 120.300 -0.040 0.000 2.341 142 Y HA 0.578 5.128 4.550 0.000 0.000 0.340 142 Y C 0.327 176.159 175.900 -0.114 0.000 0.997 142 Y CA -0.126 57.900 58.100 -0.122 0.000 1.149 142 Y CB 0.551 39.088 38.460 0.130 0.000 1.171 142 Y HN 0.944 nan 8.280 nan 0.000 0.494 143 Q N 0.000 119.701 119.800 -0.164 0.000 2.315 143 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 143 Q CA 0.000 nan 55.803 nan 0.000 1.022 143 Q CB 0.000 nan 28.738 nan 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481