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 2rf4_1_C DATA FIRST_RESID 21 DATA SEQUENCE KKQVTNPIDE KNGTSNCIVR VPIALYVSLA PXYLENPLQG VXKQHLNPLV DATA SEQUENCE XKYNNKVGGV VLGYEGLKIL DADPXXXXXX XXXXXXXXXX XXXGFTWCHV DATA SEQUENCE NLYVWQPQVG DVLEGYIFIQ SASHIGLLIH DAFNASIKKN NIPVDWTFVH DATA SEQUENCE NDXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG XXSLGHWVDS DATA SEQUENCE NGEPIDGKLR FTVRNVHTTG RVVSVDGTLI 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.595 176.600 -0.009 0.000 0.988 21 K CA 0.000 56.288 56.287 0.001 0.000 0.838 21 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 22 K N 2.585 122.979 120.400 -0.010 0.000 2.250 22 K HA 0.207 4.527 4.320 0.001 0.000 0.280 22 K C -0.922 175.662 176.600 -0.027 0.000 1.098 22 K CA 0.065 56.342 56.287 -0.016 0.000 0.916 22 K CB 0.635 33.128 32.500 -0.013 0.000 1.209 22 K HN 0.480 nan 8.250 nan 0.000 0.461 23 Q N 3.122 122.904 119.800 -0.031 0.000 2.341 23 Q HA 0.276 4.617 4.340 0.001 0.000 0.268 23 Q C -0.891 175.082 176.000 -0.045 0.000 1.013 23 Q CA -0.939 54.838 55.803 -0.044 0.000 0.798 23 Q CB 2.089 30.798 28.738 -0.049 0.000 1.253 23 Q HN 0.290 nan 8.270 nan 0.000 0.457 24 V N 3.196 123.080 119.914 -0.050 0.000 2.287 24 V HA -0.002 4.118 4.120 0.001 0.000 0.246 24 V C 0.803 176.865 176.094 -0.054 0.000 1.165 24 V CA -0.022 62.250 62.300 -0.046 0.000 1.088 24 V CB 0.114 31.909 31.823 -0.045 0.000 1.242 24 V HN 0.818 nan 8.190 nan 0.000 0.497 25 T N 4.849 119.372 114.554 -0.051 0.000 2.647 25 T HA -0.179 4.171 4.350 0.001 0.000 0.238 25 T C 0.436 175.100 174.700 -0.060 0.000 1.019 25 T CA 0.728 62.794 62.100 -0.057 0.000 1.151 25 T CB -0.451 68.389 68.868 -0.046 0.000 1.026 25 T HN 0.830 nan 8.240 nan 0.000 0.463 26 N N 6.784 125.439 118.700 -0.075 0.000 2.488 26 N HA 0.348 5.088 4.740 0.001 0.000 0.274 26 N C -2.423 173.054 175.510 -0.056 0.000 1.111 26 N CA -1.441 51.566 53.050 -0.073 0.000 0.974 26 N CB 0.927 39.351 38.487 -0.105 0.000 1.089 26 N HN 0.569 nan 8.380 nan 0.000 0.465 27 P HA 0.163 nan 4.420 nan 0.000 0.293 27 P C -0.673 176.611 177.300 -0.027 0.000 1.300 27 P CA -0.274 62.808 63.100 -0.030 0.000 0.792 27 P CB 1.069 32.757 31.700 -0.020 0.000 0.925 28 I N 3.817 124.368 120.570 -0.030 0.000 2.519 28 I HA 0.317 4.488 4.170 0.001 0.000 0.287 28 I C -0.644 175.463 176.117 -0.017 0.000 1.047 28 I CA 0.373 61.656 61.300 -0.028 0.000 1.381 28 I CB 0.653 38.632 38.000 -0.035 0.000 1.417 28 I HN 0.471 nan 8.210 nan 0.000 0.540 29 D N 3.648 124.042 120.400 -0.010 0.000 2.827 29 D HA 0.271 4.912 4.640 0.001 0.000 0.336 29 D C -0.482 175.819 176.300 0.001 0.000 1.374 29 D CA -0.022 53.975 54.000 -0.004 0.000 0.794 29 D CB 0.386 41.185 40.800 -0.003 0.000 1.364 29 D HN 0.771 nan 8.370 nan 0.000 0.464 30 E N -0.770 119.432 120.200 0.003 0.000 3.492 30 E HA -0.411 3.939 4.350 0.001 0.000 0.303 30 E C 0.692 177.296 176.600 0.006 0.000 1.507 30 E CA 1.387 57.790 56.400 0.006 0.000 2.055 30 E CB -1.015 28.691 29.700 0.009 0.000 1.950 30 E HN 0.655 nan 8.360 nan 0.000 0.470 31 K N 0.512 120.918 120.400 0.009 0.000 1.991 31 K HA -0.066 4.255 4.320 0.001 0.000 0.207 31 K C 1.827 178.433 176.600 0.011 0.000 1.045 31 K CA 1.482 57.776 56.287 0.011 0.000 0.937 31 K CB -0.281 32.227 32.500 0.013 0.000 0.720 31 K HN 0.402 nan 8.250 nan 0.000 0.438 32 N N 0.060 118.768 118.700 0.014 0.000 2.182 32 N HA -0.171 4.569 4.740 0.001 0.000 0.192 32 N C 1.116 176.629 175.510 0.005 0.000 1.007 32 N CA 1.761 54.819 53.050 0.013 0.000 0.873 32 N CB -0.439 38.060 38.487 0.020 0.000 0.998 32 N HN 0.576 nan 8.380 nan 0.000 0.436 33 G N -1.872 106.928 108.800 -0.000 0.000 2.168 33 G HA2 -0.295 3.666 3.960 0.001 0.000 0.263 33 G HA3 -0.295 3.666 3.960 0.001 0.000 0.263 33 G C -0.065 174.821 174.900 -0.023 0.000 0.977 33 G CA 0.869 45.963 45.100 -0.010 0.000 0.659 33 G HN 0.410 nan 8.290 nan 0.000 0.533 34 T N 1.391 115.936 114.554 -0.016 0.000 2.845 34 T HA 0.557 4.907 4.350 0.001 0.000 0.288 34 T C 0.584 175.274 174.700 -0.017 0.000 0.980 34 T CA 0.310 62.396 62.100 -0.025 0.000 1.071 34 T CB 1.599 70.470 68.868 0.004 0.000 0.941 34 T HN 0.899 nan 8.240 nan 0.000 0.487 35 S N 3.185 118.861 115.700 -0.041 0.000 2.448 35 S HA 0.172 4.643 4.470 0.001 0.000 0.279 35 S C 0.128 174.723 174.600 -0.009 0.000 1.195 35 S CA -1.034 57.143 58.200 -0.038 0.000 1.051 35 S CB -0.169 62.986 63.200 -0.074 0.000 0.948 35 S HN 0.776 nan 8.310 nan 0.000 0.493 36 N N 2.067 120.776 118.700 0.014 0.000 2.411 36 N HA -0.001 4.739 4.740 0.001 0.000 0.265 36 N C -0.075 175.445 175.510 0.017 0.000 1.266 36 N CA -0.363 52.716 53.050 0.048 0.000 0.889 36 N CB 0.181 38.690 38.487 0.037 0.000 1.069 36 N HN 0.701 nan 8.380 nan 0.000 0.476 37 C N 3.821 123.159 119.300 0.063 0.000 3.183 37 C HA 0.349 4.809 4.460 0.001 0.000 0.285 37 C C 0.162 175.174 174.990 0.036 0.000 1.313 37 C CA -0.567 58.413 59.018 -0.063 0.000 1.711 37 C CB -1.092 26.411 27.740 -0.395 0.000 2.135 37 C HN 0.652 nan 8.230 nan 0.000 0.651 38 I N 0.943 121.604 120.570 0.150 0.000 2.365 38 I HA 0.448 4.619 4.170 0.001 0.000 0.291 38 I C -0.067 176.102 176.117 0.087 0.000 1.004 38 I CA 0.237 61.639 61.300 0.170 0.000 1.311 38 I CB 1.009 39.135 38.000 0.210 0.000 1.401 38 I HN -0.126 nan 8.210 nan 0.000 0.491 39 V N 7.000 126.944 119.914 0.050 0.000 2.841 39 V HA 0.562 4.682 4.120 0.001 0.000 0.310 39 V C -0.567 175.464 176.094 -0.105 0.000 1.090 39 V CA -0.847 61.441 62.300 -0.021 0.000 0.930 39 V CB 2.047 33.843 31.823 -0.046 0.000 1.014 39 V HN 0.801 nan 8.190 nan 0.000 0.425 40 R N 3.734 124.117 120.500 -0.195 0.000 2.265 40 R HA 0.671 5.011 4.340 0.001 0.000 0.314 40 R C -1.326 174.819 176.300 -0.258 0.000 1.053 40 R CA -0.138 55.706 56.100 -0.427 0.000 0.931 40 R CB 1.527 31.550 30.300 -0.463 0.000 1.024 40 R HN 0.650 nan 8.270 nan 0.000 0.457 41 V N 7.268 127.029 119.914 -0.254 0.000 2.398 41 V HA 0.455 4.575 4.120 0.001 0.000 0.282 41 V C -2.658 173.373 176.094 -0.106 0.000 1.014 41 V CA -2.460 59.760 62.300 -0.134 0.000 0.838 41 V CB 1.854 33.624 31.823 -0.088 0.000 1.018 41 V HN 0.763 nan 8.190 nan 0.000 0.432 42 P HA 0.448 nan 4.420 nan 0.000 0.276 42 P C -0.518 176.816 177.300 0.058 0.000 1.243 42 P CA 0.097 63.182 63.100 -0.026 0.000 0.768 42 P CB 0.574 32.329 31.700 0.091 0.000 0.856 43 I N -0.444 120.129 120.570 0.005 0.000 2.934 43 I HA 0.915 5.086 4.170 0.001 0.000 0.306 43 I C -1.180 175.085 176.117 0.246 0.000 1.110 43 I CA -1.606 59.767 61.300 0.122 0.000 1.019 43 I CB 2.696 40.741 38.000 0.075 0.000 1.227 43 I HN 0.185 nan 8.210 nan 0.000 0.434 44 A N 5.290 128.320 122.820 0.349 0.000 2.331 44 A HA 0.871 5.192 4.320 0.001 0.000 0.320 44 A C -0.853 176.993 177.584 0.437 0.000 1.138 44 A CA -0.567 51.746 52.037 0.460 0.000 0.790 44 A CB 1.257 20.454 19.000 0.329 0.000 1.206 44 A HN 0.818 nan 8.150 nan 0.000 0.470 45 L N -0.476 120.999 121.223 0.420 0.000 2.409 45 L HA 0.723 5.063 4.340 0.001 0.000 0.262 45 L C -0.946 175.933 176.870 0.015 0.000 0.992 45 L CA -0.894 54.089 54.840 0.239 0.000 0.817 45 L CB 1.499 43.606 42.059 0.080 0.000 1.350 45 L HN 0.526 nan 8.230 nan 0.000 0.411 46 Y N 2.354 122.270 120.300 -0.639 0.000 2.434 46 Y HA 0.686 5.236 4.550 0.000 0.000 0.341 46 Y C -0.574 175.020 175.900 -0.509 0.000 0.965 46 Y CA -0.911 56.528 58.100 -1.102 0.000 1.205 46 Y CB 1.270 38.708 38.460 -1.704 0.000 1.121 46 Y HN 0.668 nan 8.280 nan 0.000 0.507 47 V N 5.102 124.715 119.914 -0.501 0.000 2.834 47 V HA 0.444 4.564 4.120 0.001 0.000 0.313 47 V C -0.161 175.788 176.094 -0.241 0.000 1.060 47 V CA -0.467 61.629 62.300 -0.339 0.000 0.989 47 V CB 2.023 33.705 31.823 -0.237 0.000 1.041 47 V HN 0.759 nan 8.190 nan 0.000 0.459 48 S N 5.725 121.374 115.700 -0.084 0.000 3.729 48 S HA 0.312 4.782 4.470 0.001 0.000 0.235 48 S C -0.314 174.200 174.600 -0.144 0.000 1.367 48 S CA -0.540 57.654 58.200 -0.010 0.000 0.907 48 S CB -0.889 62.341 63.200 0.050 0.000 1.471 48 S HN 0.608 nan 8.310 nan 0.000 0.476 49 L N 4.055 125.179 121.223 -0.166 0.000 2.499 49 L HA 0.399 4.739 4.340 0.001 0.000 0.281 49 L C 0.513 177.335 176.870 -0.080 0.000 1.234 49 L CA 0.557 55.335 54.840 -0.104 0.000 0.839 49 L CB 0.318 42.330 42.059 -0.078 0.000 1.104 49 L HN 0.594 nan 8.230 nan 0.000 0.500 50 A N 6.292 129.151 122.820 0.064 0.000 2.310 50 A HA 0.685 5.006 4.320 0.001 0.000 0.299 50 A C -2.281 175.318 177.584 0.024 0.000 1.147 50 A CA -1.418 50.666 52.037 0.079 0.000 0.818 50 A CB -0.177 18.977 19.000 0.256 0.000 1.096 50 A HN 0.668 nan 8.150 nan 0.000 0.495 54 L N 1.245 122.511 121.223 0.071 0.000 2.472 54 L HA 0.086 4.426 4.340 0.001 0.000 0.260 54 L C 1.643 178.541 176.870 0.047 0.000 1.209 54 L CA 1.180 56.048 54.840 0.046 0.000 0.817 54 L CB 0.576 42.641 42.059 0.010 0.000 1.106 54 L HN 0.598 nan 8.230 nan 0.000 0.479 55 E N 0.785 121.010 120.200 0.042 0.000 3.673 55 E HA -0.300 4.051 4.350 0.001 0.000 0.309 55 E C 0.071 176.702 176.600 0.052 0.000 0.819 55 E CA 1.315 57.739 56.400 0.039 0.000 1.111 55 E CB -0.709 29.007 29.700 0.026 0.000 1.561 55 E HN 0.801 nan 8.360 nan 0.000 0.450 56 N N -1.634 117.110 118.700 0.073 0.000 3.409 56 N HA 0.055 4.795 4.740 0.001 0.000 0.169 56 N C -2.522 173.052 175.510 0.106 0.000 1.443 56 N CA -0.161 52.940 53.050 0.086 0.000 0.933 56 N CB 0.814 39.360 38.487 0.099 0.000 1.669 56 N HN -0.075 nan 8.380 nan 0.000 0.640 57 P HA -0.029 nan 4.420 nan 0.000 0.226 57 P C 1.558 178.854 177.300 -0.006 0.000 1.161 57 P CA 0.021 63.143 63.100 0.038 0.000 0.804 57 P CB 0.730 32.453 31.700 0.039 0.000 0.829 58 L N 0.654 121.889 121.223 0.021 0.000 1.971 58 L HA -0.189 4.152 4.340 0.001 0.000 0.215 58 L C 2.542 179.401 176.870 -0.019 0.000 1.072 58 L CA 2.085 56.935 54.840 0.017 0.000 0.758 58 L CB -1.393 40.690 42.059 0.040 0.000 0.889 58 L HN -0.099 nan 8.230 nan 0.000 0.433 59 Q N -0.835 118.955 119.800 -0.016 0.000 2.369 59 Q HA -0.035 4.305 4.340 0.001 0.000 0.206 59 Q C 2.016 177.821 176.000 -0.325 0.000 0.963 59 Q CA 1.084 56.851 55.803 -0.060 0.000 0.894 59 Q CB -0.378 28.389 28.738 0.047 0.000 0.965 59 Q HN 0.674 nan 8.270 nan 0.000 0.475 60 G N 0.370 108.935 108.800 -0.392 0.000 2.404 60 G HA2 -0.040 3.920 3.960 0.001 0.000 0.213 60 G HA3 -0.040 3.920 3.960 0.001 0.000 0.213 60 G C 0.994 175.580 174.900 -0.523 0.000 1.189 60 G CA 0.180 44.764 45.100 -0.860 0.000 0.796 60 G HN 0.165 nan 8.290 nan 0.000 0.532 64 Q N -1.298 118.395 119.800 -0.178 0.000 2.313 64 Q HA 0.337 4.677 4.340 0.001 0.000 0.263 64 Q C 0.998 176.844 176.000 -0.256 0.000 0.820 64 Q CA 0.572 56.235 55.803 -0.233 0.000 0.974 64 Q CB 0.412 28.945 28.738 -0.342 0.000 1.156 64 Q HN 0.391 nan 8.270 nan 0.000 0.517 65 H N -0.695 118.294 119.070 -0.135 0.000 2.332 65 H HA 0.186 4.743 4.556 0.001 0.000 0.316 65 H C 1.516 176.873 175.328 0.048 0.000 1.069 65 H CA 0.777 56.741 56.048 -0.140 0.000 1.484 65 H CB -0.294 29.166 29.762 -0.504 0.000 1.496 65 H HN 0.104 nan 8.280 nan 0.000 0.623 66 L N 0.858 122.265 121.223 0.307 0.000 2.205 66 L HA -0.379 3.961 4.340 0.001 0.000 0.249 66 L C 2.357 179.346 176.870 0.199 0.000 1.091 66 L CA 2.147 57.176 54.840 0.317 0.000 0.847 66 L CB -0.617 41.567 42.059 0.207 0.000 0.940 66 L HN 0.300 nan 8.230 nan 0.000 0.431 67 N N -0.590 118.186 118.700 0.126 0.000 2.106 67 N HA -0.101 4.639 4.740 0.001 0.000 0.188 67 N C -0.852 174.715 175.510 0.096 0.000 1.029 67 N CA 1.376 54.483 53.050 0.097 0.000 0.848 67 N CB -0.937 37.593 38.487 0.071 0.000 1.007 67 N HN 0.117 nan 8.380 nan 0.000 0.423 68 P HA -0.186 nan 4.420 nan 0.000 0.220 68 P C 0.991 178.345 177.300 0.090 0.000 1.155 68 P CA 1.477 64.617 63.100 0.067 0.000 0.880 68 P CB 0.022 31.742 31.700 0.033 0.000 0.790 69 L N -2.944 118.353 121.223 0.123 0.000 2.467 69 L HA 0.077 4.417 4.340 0.001 0.000 0.213 69 L C 1.210 178.171 176.870 0.153 0.000 1.053 69 L CA -0.001 54.923 54.840 0.140 0.000 0.847 69 L CB -0.455 41.706 42.059 0.171 0.000 1.075 69 L HN -0.213 nan 8.230 nan 0.000 0.479 73 Y N 2.948 123.325 120.300 0.128 0.000 2.702 73 Y HA 0.076 4.626 4.550 0.000 0.000 0.336 73 Y C 0.014 175.961 175.900 0.079 0.000 1.235 73 Y CA 0.744 58.903 58.100 0.099 0.000 1.492 73 Y CB 0.549 39.060 38.460 0.085 0.000 1.308 73 Y HN 0.583 nan 8.280 nan 0.000 0.589 74 N N 4.079 122.572 118.700 -0.345 0.000 2.225 74 N HA 0.181 4.922 4.740 0.001 0.000 0.298 74 N C -0.551 174.846 175.510 -0.190 0.000 1.076 74 N CA -0.510 52.476 53.050 -0.107 0.000 0.792 74 N CB 1.320 39.757 38.487 -0.083 0.000 1.498 74 N HN 0.805 nan 8.380 nan 0.000 0.474 75 N N 2.018 120.774 118.700 0.093 0.000 2.336 75 N HA 0.006 4.747 4.740 0.001 0.000 0.177 75 N C 0.802 176.338 175.510 0.043 0.000 1.018 75 N CA 0.734 53.873 53.050 0.147 0.000 0.878 75 N CB 0.412 39.004 38.487 0.175 0.000 0.997 75 N HN 0.574 nan 8.380 nan 0.000 0.433 76 K N 1.009 121.420 120.400 0.018 0.000 2.209 76 K HA -0.038 4.282 4.320 0.001 0.000 0.204 76 K C 1.547 178.137 176.600 -0.017 0.000 1.048 76 K CA 0.934 57.226 56.287 0.008 0.000 0.940 76 K CB 0.183 32.692 32.500 0.015 0.000 0.729 76 K HN 0.140 nan 8.250 nan 0.000 0.451 77 V N -3.122 116.757 119.914 -0.059 0.000 3.159 77 V HA 0.372 4.493 4.120 0.001 0.000 0.333 77 V C 0.474 176.475 176.094 -0.154 0.000 1.424 77 V CA -0.031 62.217 62.300 -0.085 0.000 1.125 77 V CB -0.106 31.671 31.823 -0.077 0.000 1.075 77 V HN 0.235 nan 8.190 nan 0.000 0.482 78 G N 0.385 109.087 108.800 -0.164 0.000 2.332 78 G HA2 0.286 4.246 3.960 0.001 0.000 0.277 78 G HA3 0.286 4.246 3.960 0.001 0.000 0.277 78 G C 0.586 175.238 174.900 -0.412 0.000 0.884 78 G CA 0.941 45.927 45.100 -0.190 0.000 1.251 78 G HN 2.056 nan 8.290 nan 0.000 0.462 79 G N -2.161 106.071 108.800 -0.946 0.000 2.328 79 G HA2 0.536 4.496 3.960 0.001 0.000 0.295 79 G HA3 0.536 4.496 3.960 0.001 0.000 0.295 79 G C -0.855 173.728 174.900 -0.529 0.000 1.413 79 G CA -0.152 44.553 45.100 -0.658 0.000 0.817 79 G HN 1.007 nan 8.290 nan 0.000 0.546 80 V N 0.560 120.406 119.914 -0.113 0.000 2.488 80 V HA 0.312 4.432 4.120 0.001 0.000 0.277 80 V C 0.653 176.811 176.094 0.106 0.000 1.046 80 V CA -0.380 61.962 62.300 0.071 0.000 0.986 80 V CB 1.335 33.286 31.823 0.215 0.000 0.989 80 V HN 0.594 nan 8.190 nan 0.000 0.475 81 V N 7.549 127.521 119.914 0.098 0.000 2.370 81 V HA 0.102 4.222 4.120 0.001 0.000 0.257 81 V C 1.272 177.467 176.094 0.168 0.000 1.064 81 V CA 0.030 62.406 62.300 0.126 0.000 0.975 81 V CB 0.401 32.297 31.823 0.121 0.000 1.067 81 V HN 0.755 nan 8.190 nan 0.000 0.485 82 L N 3.993 125.328 121.223 0.187 0.000 2.275 82 L HA 0.235 4.576 4.340 0.001 0.000 0.215 82 L C 1.218 178.130 176.870 0.069 0.000 1.119 82 L CA 1.166 56.096 54.840 0.149 0.000 0.790 82 L CB -0.404 41.744 42.059 0.148 0.000 0.919 82 L HN 0.862 nan 8.230 nan 0.000 0.443 83 G N -1.600 107.261 108.800 0.102 0.000 2.359 83 G HA2 0.225 4.185 3.960 0.001 0.000 0.293 83 G HA3 0.225 4.185 3.960 0.001 0.000 0.293 83 G C -1.944 173.021 174.900 0.108 0.000 1.300 83 G CA -0.451 44.646 45.100 -0.004 0.000 0.888 83 G HN 0.001 nan 8.290 nan 0.000 0.541 84 Y N -1.360 118.942 120.300 0.005 0.000 2.634 84 Y HA 0.914 5.465 4.550 0.001 0.000 0.340 84 Y C -0.336 175.569 175.900 0.008 0.000 1.058 84 Y CA -1.045 57.051 58.100 -0.007 0.000 1.081 84 Y CB 2.228 40.556 38.460 -0.222 0.000 1.295 84 Y HN 0.828 nan 8.280 nan 0.000 0.487 85 E N -0.159 120.188 120.200 0.245 0.000 2.372 85 E HA 0.461 4.811 4.350 0.001 0.000 0.279 85 E C 0.187 176.864 176.600 0.128 0.000 0.946 85 E CA -0.436 56.057 56.400 0.156 0.000 0.769 85 E CB 1.770 31.597 29.700 0.212 0.000 1.230 85 E HN 1.365 nan 8.360 nan 0.000 0.442 86 G N 2.989 111.848 108.800 0.098 0.000 2.168 86 G HA2 -0.273 3.688 3.960 0.001 0.000 0.263 86 G HA3 -0.273 3.688 3.960 0.001 0.000 0.263 86 G C 0.367 175.303 174.900 0.060 0.000 0.977 86 G CA 0.285 45.429 45.100 0.073 0.000 0.659 86 G HN 0.474 nan 8.290 nan 0.000 0.533 87 L N 0.227 121.488 121.223 0.064 0.000 2.742 87 L HA 0.206 4.547 4.340 0.001 0.000 0.297 87 L C 0.412 177.320 176.870 0.064 0.000 1.238 87 L CA 1.735 56.590 54.840 0.025 0.000 0.895 87 L CB 0.237 42.300 42.059 0.006 0.000 1.166 87 L HN 0.420 nan 8.230 nan 0.000 0.494 88 K N 6.137 126.589 120.400 0.087 0.000 2.656 88 K HA 0.180 4.500 4.320 0.001 0.000 0.241 88 K C 0.699 177.377 176.600 0.131 0.000 0.967 88 K CA -0.599 55.755 56.287 0.112 0.000 0.946 88 K CB 1.029 33.614 32.500 0.141 0.000 1.164 88 K HN 0.650 nan 8.250 nan 0.000 0.459 89 I N 5.038 125.672 120.570 0.107 0.000 2.500 89 I HA -0.126 4.044 4.170 0.001 0.000 0.252 89 I C 1.373 177.565 176.117 0.126 0.000 1.142 89 I CA 1.097 62.465 61.300 0.114 0.000 1.451 89 I CB -0.188 37.861 38.000 0.082 0.000 1.093 89 I HN 0.848 nan 8.210 nan 0.000 0.430 90 L N 0.908 122.193 121.223 0.104 0.000 2.288 90 L HA -0.340 4.001 4.340 0.001 0.000 0.218 90 L C 1.942 178.874 176.870 0.103 0.000 1.088 90 L CA 1.690 56.585 54.840 0.091 0.000 0.786 90 L CB -1.099 41.006 42.059 0.075 0.000 0.889 90 L HN 0.316 nan 8.230 nan 0.000 0.441 91 D N 0.357 120.838 120.400 0.136 0.000 2.408 91 D HA -0.136 4.504 4.640 0.001 0.000 0.215 91 D C 0.535 176.926 176.300 0.153 0.000 0.982 91 D CA 1.140 55.230 54.000 0.150 0.000 0.962 91 D CB 0.110 41.058 40.800 0.247 0.000 0.872 91 D HN 0.422 nan 8.370 nan 0.000 0.490 92 A N -0.419 122.489 122.820 0.147 0.000 2.449 92 A HA 0.617 4.938 4.320 0.001 0.000 0.302 92 A C -1.272 176.370 177.584 0.096 0.000 1.048 92 A CA -0.604 51.518 52.037 0.142 0.000 0.708 92 A CB 2.096 21.215 19.000 0.199 0.000 1.274 92 A HN 0.072 nan 8.150 nan 0.000 0.410 93 D N 0.790 121.236 120.400 0.077 0.000 2.712 93 D HA 0.512 5.152 4.640 0.001 0.000 0.231 93 D C -2.552 173.774 176.300 0.044 0.000 1.105 93 D CA -0.278 53.756 54.000 0.058 0.000 0.762 93 D CB 0.789 41.618 40.800 0.047 0.000 2.410 93 D HN 0.625 nan 8.370 nan 0.000 0.467 115 F N 0.836 120.701 119.950 -0.141 0.000 2.535 115 F HA 0.890 5.418 4.527 0.002 0.000 0.367 115 F C 0.582 176.260 175.800 -0.204 0.000 1.096 115 F CA -0.364 57.439 58.000 -0.329 0.000 1.088 115 F CB 1.996 40.605 39.000 -0.653 0.000 1.387 115 F HN 0.047 nan 8.300 nan 0.000 0.494 116 T N -0.887 113.615 114.554 -0.086 0.000 2.927 116 T HA 0.259 4.610 4.350 0.001 0.000 0.350 116 T C -2.336 172.402 174.700 0.063 0.000 1.746 116 T CA -0.779 61.370 62.100 0.081 0.000 1.081 116 T CB 0.224 69.135 68.868 0.072 0.000 1.551 116 T HN 0.442 nan 8.240 nan 0.000 0.489 117 W N 3.349 124.814 121.300 0.275 0.000 2.417 117 W HA 0.634 5.293 4.660 -0.001 0.000 0.317 117 W C 0.434 177.040 176.519 0.144 0.000 1.121 117 W CA -0.259 57.227 57.345 0.235 0.000 1.208 117 W CB 1.153 30.715 29.460 0.169 0.000 1.253 117 W HN 0.962 nan 8.180 nan 0.000 0.533 118 C N 1.178 120.736 119.300 0.430 0.000 3.236 118 C HA 0.737 5.198 4.460 0.001 0.000 0.312 118 C C -1.160 174.040 174.990 0.350 0.000 1.374 118 C CA -1.084 58.113 59.018 0.298 0.000 1.455 118 C CB 1.750 29.597 27.740 0.179 0.000 1.834 118 C HN 0.721 nan 8.230 nan 0.000 0.460 119 H N -0.568 118.593 119.070 0.152 0.000 2.840 119 H HA 0.802 5.358 4.556 0.001 0.000 0.340 119 H C -1.190 174.189 175.328 0.086 0.000 1.004 119 H CA -0.214 55.907 56.048 0.121 0.000 1.288 119 H CB 1.586 31.401 29.762 0.088 0.000 1.607 119 H HN 0.985 nan 8.280 nan 0.000 0.522 120 V N 4.377 124.025 119.914 -0.444 0.000 3.160 120 V HA 0.508 4.629 4.120 0.001 0.000 0.310 120 V C -1.320 174.552 176.094 -0.371 0.000 1.181 120 V CA -0.850 61.247 62.300 -0.337 0.000 1.047 120 V CB 2.588 34.268 31.823 -0.238 0.000 1.068 120 V HN 0.915 nan 8.190 nan 0.000 0.441 121 N N 4.112 122.705 118.700 -0.178 0.000 2.564 121 N HA 0.461 5.202 4.740 0.001 0.000 0.248 121 N C -0.733 174.752 175.510 -0.041 0.000 0.986 121 N CA -0.197 52.773 53.050 -0.134 0.000 0.921 121 N CB 1.455 39.881 38.487 -0.101 0.000 1.136 121 N HN 0.537 nan 8.380 nan 0.000 0.509 122 L N 1.566 122.757 121.223 -0.053 0.000 2.453 122 L HA 0.318 4.659 4.340 0.001 0.000 0.261 122 L C -0.392 176.451 176.870 -0.046 0.000 1.179 122 L CA -0.330 54.540 54.840 0.050 0.000 0.813 122 L CB 0.272 42.355 42.059 0.040 0.000 1.110 122 L HN 0.334 nan 8.230 nan 0.000 0.466 123 Y N 0.472 120.790 120.300 0.029 0.000 2.350 123 Y HA 0.535 5.086 4.550 0.001 0.000 0.338 123 Y C -0.264 175.664 175.900 0.048 0.000 0.961 123 Y CA -0.668 57.449 58.100 0.029 0.000 1.100 123 Y CB 2.048 40.521 38.460 0.022 0.000 1.179 123 Y HN 0.088 nan 8.280 nan 0.000 0.454 124 V N 3.119 123.119 119.914 0.142 0.000 2.656 124 V HA 0.235 4.356 4.120 0.001 0.000 0.307 124 V C -0.943 175.246 176.094 0.158 0.000 1.051 124 V CA -1.329 61.038 62.300 0.112 0.000 0.893 124 V CB 2.172 33.995 31.823 -0.001 0.000 0.999 124 V HN 0.872 nan 8.190 nan 0.000 0.426 125 W N 5.819 127.100 121.300 -0.031 0.000 2.332 125 W HA 0.424 5.084 4.660 0.001 0.000 0.306 125 W C -0.293 176.158 176.519 -0.114 0.000 1.149 125 W CA -0.399 56.903 57.345 -0.072 0.000 1.271 125 W CB 1.078 30.427 29.460 -0.185 0.000 1.243 125 W HN 0.748 nan 8.180 nan 0.000 0.459 126 Q N 9.111 128.649 119.800 -0.437 0.000 2.470 126 Q HA 0.196 4.537 4.340 0.001 0.000 0.389 126 Q C -2.222 173.439 176.000 -0.565 0.000 0.888 126 Q CA -1.817 53.727 55.803 -0.432 0.000 1.106 126 Q CB 0.847 29.451 28.738 -0.222 0.000 1.368 126 Q HN 0.205 nan 8.270 nan 0.000 0.403 127 P HA -0.070 nan 4.420 nan 0.000 0.268 127 P C -0.871 176.213 177.300 -0.360 0.000 1.208 127 P CA 0.500 63.173 63.100 -0.712 0.000 0.777 127 P CB 0.907 32.113 31.700 -0.822 0.000 0.875 128 Q N 0.075 119.722 119.800 -0.255 0.000 2.416 128 Q HA 0.390 4.730 4.340 0.001 0.000 0.281 128 Q C -0.807 175.116 176.000 -0.129 0.000 1.067 128 Q CA -1.328 54.378 55.803 -0.161 0.000 0.809 128 Q CB 2.048 30.704 28.738 -0.137 0.000 1.418 128 Q HN 0.137 nan 8.270 nan 0.000 0.411 129 V N 1.567 121.421 119.914 -0.098 0.000 2.644 129 V HA 0.106 4.227 4.120 0.001 0.000 0.305 129 V C 1.341 177.391 176.094 -0.074 0.000 1.053 129 V CA 2.163 64.415 62.300 -0.079 0.000 1.186 129 V CB 0.047 31.830 31.823 -0.068 0.000 0.895 129 V HN 1.136 nan 8.190 nan 0.000 0.490 130 G N 3.325 112.085 108.800 -0.067 0.000 2.234 130 G HA2 -0.187 3.773 3.960 0.001 0.000 0.235 130 G HA3 -0.187 3.773 3.960 0.001 0.000 0.235 130 G C 0.036 174.883 174.900 -0.087 0.000 0.997 130 G CA 0.053 45.114 45.100 -0.065 0.000 0.623 130 G HN 0.662 nan 8.290 nan 0.000 0.514 131 D N 0.189 120.520 120.400 -0.115 0.000 2.382 131 D HA 0.392 5.033 4.640 0.001 0.000 0.240 131 D C 0.376 176.567 176.300 -0.182 0.000 1.146 131 D CA 0.287 54.200 54.000 -0.146 0.000 0.897 131 D CB 1.745 42.434 40.800 -0.185 0.000 1.197 131 D HN 0.117 nan 8.370 nan 0.000 0.432 132 V N 3.690 123.494 119.914 -0.184 0.000 2.294 132 V HA 0.237 4.358 4.120 0.001 0.000 0.272 132 V C 0.467 176.384 176.094 -0.295 0.000 1.027 132 V CA -0.398 61.762 62.300 -0.233 0.000 0.823 132 V CB 0.470 32.210 31.823 -0.139 0.000 1.030 132 V HN 0.266 nan 8.190 nan 0.000 0.457 133 L N 3.627 124.517 121.223 -0.554 0.000 2.376 133 L HA 0.713 5.054 4.340 0.001 0.000 0.267 133 L C 0.110 176.679 176.870 -0.503 0.000 1.035 133 L CA -0.788 53.753 54.840 -0.498 0.000 0.800 133 L CB 1.602 43.362 42.059 -0.497 0.000 1.290 133 L HN 0.458 nan 8.230 nan 0.000 0.462 134 E N -0.849 119.205 120.200 -0.243 0.000 2.343 134 E HA 0.683 5.033 4.350 0.001 0.000 0.270 134 E C -0.972 175.599 176.600 -0.048 0.000 0.895 134 E CA -0.675 55.668 56.400 -0.095 0.000 0.767 134 E CB 2.648 32.287 29.700 -0.102 0.000 1.248 134 E HN 0.729 nan 8.360 nan 0.000 0.440 135 G N 1.017 109.836 108.800 0.032 0.000 2.720 135 G HA2 0.416 4.376 3.960 0.001 0.000 0.295 135 G HA3 0.416 4.376 3.960 0.001 0.000 0.295 135 G C -1.766 173.097 174.900 -0.062 0.000 1.437 135 G CA -0.582 44.486 45.100 -0.054 0.000 0.886 135 G HN 0.234 nan 8.290 nan 0.000 0.509 136 Y N 0.022 120.350 120.300 0.047 0.000 2.300 136 Y HA 0.481 5.032 4.550 0.001 0.000 0.328 136 Y C 1.198 177.136 175.900 0.064 0.000 1.270 136 Y CA -0.782 57.343 58.100 0.042 0.000 1.352 136 Y CB 0.965 39.429 38.460 0.006 0.000 1.286 136 Y HN 0.272 nan 8.280 nan 0.000 0.536 137 I N 3.448 124.178 120.570 0.267 0.000 2.337 137 I HA 0.033 4.203 4.170 0.001 0.000 0.291 137 I C -0.135 176.149 176.117 0.278 0.000 1.046 137 I CA 0.087 61.512 61.300 0.209 0.000 1.324 137 I CB 0.017 38.114 38.000 0.161 0.000 1.409 137 I HN 0.424 nan 8.210 nan 0.000 0.494 138 F N 7.371 127.366 119.950 0.074 0.000 2.511 138 F HA 0.511 5.038 4.527 0.001 0.000 0.340 138 F C 0.365 176.205 175.800 0.067 0.000 1.094 138 F CA -1.709 56.331 58.000 0.067 0.000 1.119 138 F CB 0.512 39.553 39.000 0.067 0.000 1.775 138 F HN 0.263 nan 8.300 nan 0.000 0.536 139 I N 1.638 122.108 120.570 -0.168 0.000 3.015 139 I HA 0.034 4.205 4.170 0.001 0.000 0.309 139 I C -0.453 175.682 176.117 0.030 0.000 1.229 139 I CA 0.316 61.538 61.300 -0.131 0.000 1.430 139 I CB -1.130 36.704 38.000 -0.277 0.000 1.347 139 I HN 0.438 nan 8.210 nan 0.000 0.544 140 Q N 4.647 124.508 119.800 0.102 0.000 2.348 140 Q HA 0.899 5.239 4.340 0.001 0.000 0.271 140 Q C -0.688 175.447 176.000 0.226 0.000 1.067 140 Q CA -0.864 55.041 55.803 0.170 0.000 0.839 140 Q CB 2.218 31.125 28.738 0.282 0.000 1.354 140 Q HN 0.895 nan 8.270 nan 0.000 0.447 141 S N -0.492 115.325 115.700 0.194 0.000 2.558 141 S HA 0.636 5.106 4.470 0.001 0.000 0.277 141 S C -0.846 173.511 174.600 -0.407 0.000 1.143 141 S CA -0.625 57.528 58.200 -0.079 0.000 0.865 141 S CB 0.898 64.139 63.200 0.068 0.000 1.102 141 S HN 1.059 nan 8.310 nan 0.000 0.454 142 A N 1.986 123.849 122.820 -1.595 0.000 2.580 142 A HA 0.513 4.833 4.320 0.001 0.000 0.244 142 A C 0.917 178.397 177.584 -0.173 0.000 1.045 142 A CA 1.099 52.332 52.037 -1.340 0.000 0.761 142 A CB -1.280 17.237 19.000 -0.805 0.000 0.962 142 A HN 2.504 nan 8.150 nan 0.000 0.512 143 S N 2.390 118.268 115.700 0.297 0.000 3.598 143 S HA -0.111 4.359 4.470 0.001 0.000 0.602 143 S C -0.266 174.485 174.600 0.253 0.000 0.614 143 S CA 1.152 59.495 58.200 0.238 0.000 1.417 143 S CB -1.564 61.696 63.200 0.099 0.000 0.922 143 S HN 3.086 nan 8.310 nan 0.000 0.924 144 H N 2.610 121.694 119.070 0.023 0.000 3.882 144 H HA -0.111 4.446 4.556 0.001 0.000 0.371 144 H C -0.879 174.398 175.328 -0.084 0.000 1.035 144 H CA 0.896 56.904 56.048 -0.066 0.000 1.160 144 H CB -1.408 28.334 29.762 -0.033 0.000 1.385 144 H HN 0.725 nan 8.280 nan 0.000 0.379 145 I N 3.724 123.895 120.570 -0.665 0.000 2.428 145 I HA 0.345 4.515 4.170 0.001 0.000 0.289 145 I C 1.511 177.240 176.117 -0.646 0.000 1.019 145 I CA 0.475 61.446 61.300 -0.547 0.000 1.351 145 I CB 1.511 39.274 38.000 -0.396 0.000 1.412 145 I HN 0.618 nan 8.210 nan 0.000 0.513 146 G N 6.908 115.474 108.800 -0.390 0.000 2.356 146 G HA2 0.694 4.655 3.960 0.001 0.000 0.322 146 G HA3 0.694 4.655 3.960 0.001 0.000 0.322 146 G C -0.758 174.170 174.900 0.048 0.000 1.125 146 G CA -0.449 44.572 45.100 -0.132 0.000 0.885 146 G HN 0.423 nan 8.290 nan 0.000 0.467 147 L N 0.730 121.986 121.223 0.056 0.000 2.256 147 L HA 0.620 4.960 4.340 0.001 0.000 0.261 147 L C -0.536 176.405 176.870 0.117 0.000 1.022 147 L CA -1.061 53.831 54.840 0.087 0.000 0.828 147 L CB 2.401 44.443 42.059 -0.029 0.000 1.374 147 L HN 0.228 nan 8.230 nan 0.000 0.436 148 L N 2.324 123.591 121.223 0.074 0.000 2.471 148 L HA 0.457 4.798 4.340 0.001 0.000 0.263 148 L C -0.586 176.274 176.870 -0.015 0.000 0.985 148 L CA -0.360 54.473 54.840 -0.011 0.000 0.868 148 L CB 1.793 43.740 42.059 -0.187 0.000 1.203 148 L HN 0.438 nan 8.230 nan 0.000 0.429 149 I N 3.592 124.168 120.570 0.010 0.000 2.533 149 I HA 0.047 4.218 4.170 0.001 0.000 0.284 149 I C 0.703 176.687 176.117 -0.222 0.000 1.109 149 I CA -0.227 60.994 61.300 -0.132 0.000 1.412 149 I CB 0.151 38.157 38.000 0.011 0.000 1.396 149 I HN 0.675 nan 8.210 nan 0.000 0.543 150 H N 3.630 122.591 119.070 -0.182 0.000 2.822 150 H HA -0.216 4.340 4.556 0.001 0.000 0.295 150 H C 0.800 176.050 175.328 -0.130 0.000 1.151 150 H CA 1.099 57.040 56.048 -0.178 0.000 1.151 150 H CB -1.666 27.959 29.762 -0.228 0.000 1.343 150 H HN 0.944 nan 8.280 nan 0.000 0.382 151 D N -1.901 118.528 120.400 0.047 0.000 2.837 151 D HA -0.173 4.467 4.640 0.001 0.000 0.230 151 D C 0.864 177.050 176.300 -0.190 0.000 1.152 151 D CA 1.775 55.797 54.000 0.038 0.000 0.736 151 D CB -1.060 39.816 40.800 0.126 0.000 1.084 151 D HN 0.787 nan 8.370 nan 0.000 0.429 152 A N -1.207 121.418 122.820 -0.324 0.000 2.692 152 A HA 0.342 4.662 4.320 0.001 0.000 0.175 152 A C 0.102 177.304 177.584 -0.636 0.000 1.537 152 A CA -0.339 51.367 52.037 -0.551 0.000 1.134 152 A CB 0.390 18.926 19.000 -0.774 0.000 1.419 152 A HN 0.142 nan 8.150 nan 0.000 0.514 153 F N 1.930 121.811 119.950 -0.115 0.000 2.482 153 F HA 0.410 4.938 4.527 0.001 0.000 0.331 153 F C -0.084 175.739 175.800 0.037 0.000 1.115 153 F CA -1.057 56.921 58.000 -0.036 0.000 0.955 153 F CB 1.370 40.318 39.000 -0.086 0.000 1.136 153 F HN -0.001 nan 8.300 nan 0.000 0.452 154 N N 2.736 121.607 118.700 0.286 0.000 2.452 154 N HA 0.419 5.160 4.740 0.001 0.000 0.266 154 N C -0.571 175.079 175.510 0.234 0.000 1.175 154 N CA 0.095 53.283 53.050 0.230 0.000 0.945 154 N CB 1.410 40.032 38.487 0.225 0.000 1.063 154 N HN 0.683 nan 8.380 nan 0.000 0.472 155 A N 1.595 124.519 122.820 0.173 0.000 2.413 155 A HA 0.769 5.089 4.320 0.001 0.000 0.307 155 A C -0.509 177.059 177.584 -0.026 0.000 1.087 155 A CA -0.635 51.459 52.037 0.096 0.000 0.750 155 A CB 1.236 20.300 19.000 0.106 0.000 1.296 155 A HN 0.600 nan 8.150 nan 0.000 0.423 156 S N 0.370 116.006 115.700 -0.107 0.000 2.535 156 S HA 0.656 5.127 4.470 0.001 0.000 0.272 156 S C -0.780 173.693 174.600 -0.211 0.000 1.149 156 S CA -0.475 57.638 58.200 -0.146 0.000 0.888 156 S CB 0.760 64.006 63.200 0.077 0.000 1.110 156 S HN 1.795 nan 8.310 nan 0.000 0.463 157 I N -0.134 120.255 120.570 -0.302 0.000 2.433 157 I HA 0.635 4.806 4.170 0.001 0.000 0.292 157 I C -0.440 175.560 176.117 -0.196 0.000 1.001 157 I CA -0.891 60.255 61.300 -0.257 0.000 1.119 157 I CB 1.551 39.345 38.000 -0.343 0.000 1.289 157 I HN 0.417 nan 8.210 nan 0.000 0.438 158 K N 5.096 125.440 120.400 -0.093 0.000 2.180 158 K HA 0.098 4.419 4.320 0.001 0.000 0.251 158 K C 0.687 177.237 176.600 -0.084 0.000 1.014 158 K CA -0.367 55.899 56.287 -0.034 0.000 0.913 158 K CB 1.056 33.555 32.500 -0.001 0.000 1.008 158 K HN 0.733 nan 8.250 nan 0.000 0.490 159 K N 1.607 121.997 120.400 -0.017 0.000 2.089 159 K HA -0.267 4.053 4.320 0.001 0.000 0.210 159 K C 1.143 177.730 176.600 -0.022 0.000 1.048 159 K CA 2.165 58.459 56.287 0.012 0.000 0.926 159 K CB -0.029 32.535 32.500 0.106 0.000 0.714 159 K HN 0.435 nan 8.250 nan 0.000 0.448 160 N N 1.143 119.831 118.700 -0.020 0.000 2.094 160 N HA -0.158 4.582 4.740 0.001 0.000 0.191 160 N C 0.854 176.320 175.510 -0.073 0.000 1.023 160 N CA 1.573 54.606 53.050 -0.030 0.000 0.857 160 N CB -0.286 38.189 38.487 -0.019 0.000 1.013 160 N HN 0.299 nan 8.380 nan 0.000 0.426 161 N N 0.330 118.966 118.700 -0.106 0.000 2.370 161 N HA 0.083 4.824 4.740 0.001 0.000 0.198 161 N C -0.348 175.008 175.510 -0.257 0.000 1.156 161 N CA 0.224 53.184 53.050 -0.149 0.000 0.839 161 N CB 0.569 38.982 38.487 -0.123 0.000 0.989 161 N HN 0.325 nan 8.380 nan 0.000 0.468 162 I N 1.197 121.592 120.570 -0.292 0.000 2.385 162 I HA 0.166 4.336 4.170 0.001 0.000 0.294 162 I C -1.218 174.622 176.117 -0.463 0.000 0.988 162 I CA -2.111 58.898 61.300 -0.486 0.000 1.265 162 I CB 1.522 39.256 38.000 -0.444 0.000 1.388 162 I HN -0.311 nan 8.210 nan 0.000 0.480 163 P HA -0.289 nan 4.420 nan 0.000 0.227 163 P C 1.212 178.374 177.300 -0.229 0.000 1.154 163 P CA 1.347 64.075 63.100 -0.620 0.000 0.879 163 P CB 0.211 31.149 31.700 -1.269 0.000 0.779 164 V N -1.976 117.885 119.914 -0.088 0.000 1.929 164 V HA -0.336 3.784 4.120 0.001 0.000 0.098 164 V C 0.774 176.950 176.094 0.137 0.000 1.162 164 V CA 2.408 64.742 62.300 0.057 0.000 1.872 164 V CB -1.647 30.185 31.823 0.014 0.000 1.572 164 V HN 0.493 nan 8.190 nan 0.000 0.948 165 D N -2.842 117.672 120.400 0.191 0.000 2.469 165 D HA 0.165 4.805 4.640 0.001 0.000 0.215 165 D C -0.112 176.445 176.300 0.427 0.000 1.154 165 D CA -0.274 53.874 54.000 0.247 0.000 0.832 165 D CB 0.059 40.977 40.800 0.197 0.000 1.008 165 D HN 0.488 nan 8.370 nan 0.000 0.506 166 W N 1.820 123.227 121.300 0.179 0.000 2.351 166 W HA 0.484 5.145 4.660 0.001 0.000 0.311 166 W C -0.134 176.594 176.519 0.349 0.000 1.168 166 W CA -0.866 56.648 57.345 0.282 0.000 1.200 166 W CB 1.340 30.983 29.460 0.305 0.000 1.221 166 W HN -0.260 nan 8.180 nan 0.000 0.519 167 T N 3.837 118.611 114.554 0.367 0.000 2.823 167 T HA 0.403 4.753 4.350 0.001 0.000 0.279 167 T C -1.176 173.445 174.700 -0.133 0.000 0.998 167 T CA -0.543 61.631 62.100 0.124 0.000 0.994 167 T CB 1.340 70.231 68.868 0.037 0.000 0.960 167 T HN 0.097 nan 8.240 nan 0.000 0.448 168 F N 3.949 123.552 119.950 -0.578 0.000 2.361 168 F HA 0.584 5.112 4.527 0.001 0.000 0.364 168 F C -0.305 175.188 175.800 -0.511 0.000 1.120 168 F CA -1.171 56.284 58.000 -0.907 0.000 1.102 168 F CB 0.646 38.751 39.000 -1.491 0.000 1.183 168 F HN 0.387 nan 8.300 nan 0.000 0.476 169 V N 7.238 126.531 119.914 -1.036 0.000 2.483 169 V HA 0.450 4.570 4.120 0.001 0.000 0.295 169 V C -0.693 174.846 176.094 -0.925 0.000 1.035 169 V CA -0.252 61.605 62.300 -0.738 0.000 0.896 169 V CB 0.860 32.393 31.823 -0.483 0.000 0.986 169 V HN 0.824 nan 8.190 nan 0.000 0.447 170 H N 3.668 122.409 119.070 -0.549 0.000 2.500 170 H HA 0.410 4.967 4.556 0.001 0.000 0.351 170 H C 0.070 175.299 175.328 -0.164 0.000 1.281 170 H CA -0.345 55.495 56.048 -0.347 0.000 1.368 170 H CB 0.426 30.076 29.762 -0.186 0.000 1.616 170 H HN 0.722 nan 8.280 nan 0.000 0.591 171 N N 1.904 120.637 118.700 0.054 0.000 2.602 171 N HA 0.047 4.787 4.740 0.001 0.000 0.238 171 N C -1.131 174.395 175.510 0.027 0.000 1.084 171 N CA 0.202 53.273 53.050 0.034 0.000 0.952 171 N CB -0.237 38.267 38.487 0.028 0.000 1.244 171 N HN 0.472 nan 8.380 nan 0.000 0.512 214 L N 3.241 124.493 121.223 0.048 0.000 2.956 214 L HA 0.532 4.873 4.340 0.001 0.000 0.232 214 L C 0.702 177.596 176.870 0.039 0.000 1.291 214 L CA 0.092 54.956 54.840 0.040 0.000 1.122 214 L CB 0.536 42.601 42.059 0.011 0.000 1.461 214 L HN 0.361 nan 8.230 nan 0.000 0.470 215 G N -0.422 108.365 108.800 -0.022 0.000 2.406 215 G HA2 0.249 4.209 3.960 0.001 0.000 0.251 215 G HA3 0.249 4.209 3.960 0.001 0.000 0.251 215 G C 0.387 175.267 174.900 -0.033 0.000 1.271 215 G CA -0.092 44.792 45.100 -0.360 0.000 0.859 215 G HN 0.695 nan 8.290 nan 0.000 0.540 216 H N 0.559 119.404 119.070 -0.375 0.000 2.904 216 H HA 0.018 4.574 4.556 0.001 0.000 0.242 216 H C -0.205 175.238 175.328 0.192 0.000 1.193 216 H CA -1.144 54.924 56.048 0.032 0.000 0.946 216 H CB -0.611 29.137 29.762 -0.023 0.000 2.135 216 H HN 0.657 nan 8.280 nan 0.000 0.652 217 W N 2.606 123.945 121.300 0.064 0.000 5.077 217 W HA -0.187 4.474 4.660 0.001 0.000 0.431 217 W C -0.929 175.516 176.519 -0.122 0.000 1.808 217 W CA 0.759 58.177 57.345 0.122 0.000 0.803 217 W CB -1.280 28.335 29.460 0.258 0.000 2.889 217 W HN 0.103 nan 8.180 nan 0.000 0.990 218 V N 4.531 124.444 119.914 -0.002 0.000 2.567 218 V HA 0.136 4.257 4.120 0.001 0.000 0.289 218 V C 1.031 177.037 176.094 -0.146 0.000 1.049 218 V CA -0.590 61.654 62.300 -0.094 0.000 0.969 218 V CB 1.564 33.330 31.823 -0.095 0.000 0.995 218 V HN 0.359 nan 8.190 nan 0.000 0.471 219 D N 2.873 123.036 120.400 -0.394 0.000 2.380 219 D HA 0.031 4.671 4.640 0.001 0.000 0.254 219 D C 1.398 177.667 176.300 -0.051 0.000 1.288 219 D CA 0.380 54.099 54.000 -0.467 0.000 1.008 219 D CB 0.841 41.251 40.800 -0.650 0.000 1.099 219 D HN 0.525 nan 8.370 nan 0.000 0.537 220 S N 0.878 116.645 115.700 0.112 0.000 2.392 220 S HA -0.307 4.164 4.470 0.001 0.000 0.225 220 S C 1.558 176.193 174.600 0.059 0.000 1.041 220 S CA 1.440 59.716 58.200 0.126 0.000 1.100 220 S CB -0.943 62.355 63.200 0.165 0.000 1.029 220 S HN 0.589 nan 8.310 nan 0.000 0.424 221 N N 2.379 121.106 118.700 0.046 0.000 2.104 221 N HA 0.042 4.783 4.740 0.001 0.000 0.190 221 N C 1.177 176.690 175.510 0.005 0.000 1.024 221 N CA 1.465 54.531 53.050 0.026 0.000 0.853 221 N CB -0.842 37.660 38.487 0.025 0.000 1.008 221 N HN 0.887 nan 8.380 nan 0.000 0.424 222 G N 1.073 109.861 108.800 -0.019 0.000 2.905 222 G HA2 -0.110 3.851 3.960 0.001 0.000 0.210 222 G HA3 -0.110 3.851 3.960 0.001 0.000 0.210 222 G C -0.934 173.947 174.900 -0.032 0.000 0.991 222 G CA -0.494 44.588 45.100 -0.029 0.000 1.210 222 G HN 0.287 nan 8.290 nan 0.000 0.602 223 E N 1.166 121.329 120.200 -0.061 0.000 2.274 223 E HA 0.545 4.896 4.350 0.001 0.000 0.269 223 E C -2.629 173.935 176.600 -0.060 0.000 0.891 223 E CA -2.323 54.050 56.400 -0.045 0.000 0.784 223 E CB 2.524 32.198 29.700 -0.043 0.000 1.225 223 E HN 0.132 nan 8.360 nan 0.000 0.412 224 P HA -0.028 nan 4.420 nan 0.000 0.257 224 P C -0.635 176.665 177.300 -0.001 0.000 1.189 224 P CA -0.180 62.958 63.100 0.064 0.000 0.780 224 P CB -0.326 31.431 31.700 0.096 0.000 0.772 225 I N 0.793 121.328 120.570 -0.059 0.000 3.183 225 I HA -0.290 3.880 4.170 0.001 0.000 0.256 225 I C 1.422 177.528 176.117 -0.018 0.000 1.021 225 I CA 0.507 61.741 61.300 -0.110 0.000 2.322 225 I CB -1.616 36.355 38.000 -0.048 0.000 0.945 225 I HN 0.425 nan 8.210 nan 0.000 0.381 226 D N 5.393 125.778 120.400 -0.026 0.000 2.978 226 D HA -0.263 4.377 4.640 0.001 0.000 0.235 226 D C 1.698 178.033 176.300 0.058 0.000 1.081 226 D CA 3.705 57.719 54.000 0.024 0.000 0.925 226 D CB -0.288 40.539 40.800 0.044 0.000 1.070 226 D HN 1.142 nan 8.370 nan 0.000 0.494 227 G N -1.315 107.541 108.800 0.094 0.000 3.505 227 G HA2 -0.126 3.834 3.960 0.001 0.000 0.210 227 G HA3 -0.126 3.834 3.960 0.001 0.000 0.210 227 G C -0.010 175.022 174.900 0.219 0.000 1.047 227 G CA 0.176 45.355 45.100 0.132 0.000 0.884 227 G HN 0.517 nan 8.290 nan 0.000 0.434 228 K N 1.083 121.597 120.400 0.190 0.000 2.463 228 K HA 0.672 4.992 4.320 0.001 0.000 0.255 228 K C -1.119 175.555 176.600 0.124 0.000 0.942 228 K CA -0.717 55.672 56.287 0.171 0.000 0.814 228 K CB 1.294 33.883 32.500 0.149 0.000 1.122 228 K HN 0.017 nan 8.250 nan 0.000 0.425 229 L N 3.437 124.740 121.223 0.133 0.000 2.325 229 L HA 0.489 4.830 4.340 0.001 0.000 0.278 229 L C -0.146 176.856 176.870 0.221 0.000 1.023 229 L CA -0.682 54.265 54.840 0.179 0.000 0.811 229 L CB 1.513 43.685 42.059 0.188 0.000 1.249 229 L HN 0.643 nan 8.230 nan 0.000 0.431 230 R N 3.504 124.121 120.500 0.194 0.000 2.368 230 R HA 0.662 5.003 4.340 0.001 0.000 0.302 230 R C -1.197 175.244 176.300 0.235 0.000 1.002 230 R CA -0.180 55.999 56.100 0.132 0.000 0.929 230 R CB 0.827 31.169 30.300 0.070 0.000 1.073 230 R HN 0.420 nan 8.270 nan 0.000 0.464 231 F N -0.532 119.411 119.950 -0.012 0.000 2.719 231 F HA 0.480 5.008 4.527 0.001 0.000 0.309 231 F C -1.306 174.478 175.800 -0.027 0.000 1.138 231 F CA -0.948 57.035 58.000 -0.028 0.000 0.943 231 F CB 1.245 40.224 39.000 -0.035 0.000 1.304 231 F HN 0.525 nan 8.300 nan 0.000 0.445 232 T N 0.393 114.981 114.554 0.057 0.000 2.867 232 T HA 0.680 5.031 4.350 0.001 0.000 0.282 232 T C -0.605 174.141 174.700 0.077 0.000 1.000 232 T CA -0.736 61.326 62.100 -0.064 0.000 1.042 232 T CB 1.401 70.250 68.868 -0.031 0.000 0.973 232 T HN 0.735 nan 8.240 nan 0.000 0.465 233 V N 4.063 123.961 119.914 -0.027 0.000 2.572 233 V HA 0.276 4.396 4.120 0.001 0.000 0.291 233 V C 1.539 177.656 176.094 0.038 0.000 1.039 233 V CA -0.109 62.233 62.300 0.069 0.000 1.055 233 V CB 0.697 32.506 31.823 -0.023 0.000 0.969 233 V HN 1.026 nan 8.190 nan 0.000 0.482 234 R N 2.848 123.382 120.500 0.056 0.000 2.344 234 R HA 0.256 4.596 4.340 0.001 0.000 0.209 234 R C 0.288 176.565 176.300 -0.037 0.000 0.886 234 R CA 0.135 56.241 56.100 0.009 0.000 1.040 234 R CB 0.443 30.758 30.300 0.026 0.000 1.114 234 R HN 0.827 nan 8.270 nan 0.000 0.547 235 N N -0.311 118.350 118.700 -0.064 0.000 3.186 235 N HA 0.035 4.776 4.740 0.001 0.000 0.230 235 N C -1.944 173.406 175.510 -0.267 0.000 1.062 235 N CA -0.225 52.704 53.050 -0.201 0.000 1.084 235 N CB 2.176 40.495 38.487 -0.281 0.000 1.662 235 N HN -0.190 nan 8.380 nan 0.000 0.627 236 V N 4.711 124.469 119.914 -0.259 0.000 2.318 236 V HA 0.272 4.393 4.120 0.001 0.000 0.271 236 V C 0.032 175.962 176.094 -0.273 0.000 1.030 236 V CA -0.466 61.725 62.300 -0.183 0.000 0.844 236 V CB 0.574 32.335 31.823 -0.103 0.000 1.015 236 V HN 0.509 nan 8.190 nan 0.000 0.460 237 H N 3.135 122.179 119.070 -0.044 0.000 3.109 237 H HA 0.197 4.754 4.556 0.001 0.000 0.266 237 H C 0.424 175.665 175.328 -0.145 0.000 1.334 237 H CA -0.154 55.849 56.048 -0.074 0.000 1.456 237 H CB 0.474 30.221 29.762 -0.025 0.000 1.587 237 H HN 0.480 nan 8.280 nan 0.000 0.500 238 T N 2.545 116.976 114.554 -0.205 0.000 2.832 238 T HA 0.198 4.549 4.350 0.001 0.000 0.296 238 T C 0.675 175.279 174.700 -0.160 0.000 0.968 238 T CA -0.003 61.851 62.100 -0.410 0.000 1.107 238 T CB 0.744 69.106 68.868 -0.842 0.000 0.916 238 T HN 0.628 nan 8.240 nan 0.000 0.517 239 T N 2.028 116.531 114.554 -0.085 0.000 4.307 239 T HA 0.445 4.795 4.350 0.001 0.000 0.313 239 T C 0.933 175.642 174.700 0.016 0.000 0.710 239 T CA 0.616 62.704 62.100 -0.019 0.000 0.920 239 T CB -0.650 68.218 68.868 -0.000 0.000 1.155 239 T HN 0.956 nan 8.240 nan 0.000 0.468 240 G N 5.544 114.361 108.800 0.028 0.000 5.218 240 G HA2 -0.321 3.640 3.960 0.001 0.000 0.342 240 G HA3 -0.321 3.640 3.960 0.001 0.000 0.342 240 G C 0.466 175.406 174.900 0.067 0.000 1.391 240 G CA 0.986 46.114 45.100 0.047 0.000 1.096 240 G HN 0.848 nan 8.290 nan 0.000 0.831 241 R N 0.257 120.796 120.500 0.066 0.000 2.603 241 R HA 0.588 4.928 4.340 0.001 0.000 0.225 241 R C 0.868 177.235 176.300 0.112 0.000 1.300 241 R CA -0.379 55.772 56.100 0.085 0.000 1.075 241 R CB -0.748 29.595 30.300 0.073 0.000 1.663 241 R HN 0.516 nan 8.270 nan 0.000 0.546 242 V N 1.717 121.710 119.914 0.131 0.000 2.839 242 V HA -0.133 3.987 4.120 0.001 0.000 0.296 242 V C 1.022 177.223 176.094 0.178 0.000 1.239 242 V CA 0.379 62.785 62.300 0.177 0.000 1.349 242 V CB -0.203 31.725 31.823 0.175 0.000 0.852 242 V HN 0.435 nan 8.190 nan 0.000 0.504 243 V N 5.593 125.643 119.914 0.226 0.000 2.740 243 V HA 0.412 4.532 4.120 0.001 0.000 0.303 243 V C 0.525 176.749 176.094 0.215 0.000 1.054 243 V CA 0.799 63.210 62.300 0.186 0.000 1.106 243 V CB 1.740 33.709 31.823 0.244 0.000 0.957 243 V HN 1.060 nan 8.190 nan 0.000 0.486 244 S N 4.763 120.575 115.700 0.187 0.000 2.594 244 S HA 0.602 5.073 4.470 0.001 0.000 0.296 244 S C -1.020 173.717 174.600 0.229 0.000 1.124 244 S CA -0.624 57.705 58.200 0.215 0.000 1.011 244 S CB 1.593 64.901 63.200 0.180 0.000 1.016 244 S HN 0.792 nan 8.310 nan 0.000 0.485 245 V N 4.871 124.925 119.914 0.234 0.000 2.406 245 V HA 0.332 4.453 4.120 0.001 0.000 0.272 245 V C 0.053 176.263 176.094 0.194 0.000 1.043 245 V CA -0.576 61.854 62.300 0.216 0.000 0.915 245 V CB 1.429 33.433 31.823 0.302 0.000 0.988 245 V HN 0.848 nan 8.190 nan 0.000 0.466 246 D N 4.329 124.833 120.400 0.172 0.000 2.396 246 D HA 0.450 5.091 4.640 0.001 0.000 0.225 246 D C 0.222 176.585 176.300 0.106 0.000 1.121 246 D CA 0.155 54.241 54.000 0.143 0.000 0.853 246 D CB 1.653 42.579 40.800 0.210 0.000 1.043 246 D HN 0.639 nan 8.370 nan 0.000 0.500 247 G N 1.263 110.075 108.800 0.020 0.000 2.667 247 G HA2 0.564 4.525 3.960 0.001 0.000 0.310 247 G HA3 0.564 4.525 3.960 0.001 0.000 0.310 247 G C -0.923 173.977 174.900 0.000 0.000 1.259 247 G CA -0.463 44.697 45.100 0.101 0.000 1.019 247 G HN 0.345 nan 8.290 nan 0.000 0.496 248 T N -0.137 114.479 114.554 0.103 0.000 3.032 248 T HA 0.342 4.692 4.350 0.001 0.000 0.312 248 T C 0.106 174.809 174.700 0.005 0.000 1.078 248 T CA -0.600 61.496 62.100 -0.006 0.000 1.028 248 T CB 1.129 69.992 68.868 -0.009 0.000 1.091 248 T HN 0.165 nan 8.240 nan 0.000 0.457 249 L N 4.734 125.885 121.223 -0.119 0.000 2.611 249 L HA 0.341 4.681 4.340 0.001 0.000 0.229 249 L C 0.881 177.645 176.870 -0.178 0.000 1.137 249 L CA 0.207 54.954 54.840 -0.155 0.000 0.901 249 L CB -0.601 41.244 42.059 -0.356 0.000 1.098 249 L HN 0.637 nan 8.230 nan 0.000 0.456 250 I N 0.000 120.487 120.570 -0.138 0.000 2.984 250 I HA 0.000 4.170 4.170 0.001 0.000 0.288 250 I CA 0.000 61.230 61.300 -0.116 0.000 1.566 250 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494