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 3l3u_1_A DATA FIRST_RESID 57 DATA SEQUENCE SPGIWQLDCT HLEGKVILVA VHVASGYIEA EVIPAETGQE TAYFLLKLAG DATA SEQUENCE RWPVKTVHTD NGSNFTSTTV KAACDWAGIK QEDGIPYNPQ SQGVIESMNK DATA SEQUENCE ELKKIIGQVR DQAEHLKTAV QMAVFIHNHK RKGGIGGYSA GERIVDIIAT DATA SEQUENCE D 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 57 S HA 0.000 nan 4.470 nan 0.000 0.327 57 S C 0.000 174.536 174.600 -0.106 0.000 1.055 57 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 57 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 58 P HA 0.073 nan 4.420 nan 0.000 0.221 58 P C 1.173 178.557 177.300 0.141 0.000 1.145 58 P CA 1.452 64.579 63.100 0.045 0.000 0.795 58 P CB -0.348 31.392 31.700 0.068 0.000 0.775 59 G N -0.702 108.152 108.800 0.090 0.000 3.141 59 G HA2 0.212 4.176 3.960 0.007 0.000 0.218 59 G HA3 0.212 4.176 3.960 0.007 0.000 0.218 59 G C 0.555 175.577 174.900 0.204 0.000 1.170 59 G CA -0.208 45.006 45.100 0.191 0.000 0.769 59 G HN 0.235 nan 8.290 nan 0.000 0.546 60 I N 0.432 120.980 120.570 -0.036 0.000 2.336 60 I HA 0.432 4.606 4.170 0.007 0.000 0.292 60 I C -0.898 175.047 176.117 -0.287 0.000 0.991 60 I CA -0.867 60.349 61.300 -0.140 0.000 1.227 60 I CB 1.347 39.174 38.000 -0.289 0.000 1.366 60 I HN -0.010 nan 8.210 nan 0.000 0.466 61 W N 4.270 125.457 121.300 -0.188 0.000 2.844 61 W HA 0.519 5.183 4.660 0.007 0.000 0.340 61 W C -0.275 176.171 176.519 -0.123 0.000 1.093 61 W CA -0.600 56.688 57.345 -0.095 0.000 1.212 61 W CB 1.357 30.819 29.460 0.003 0.000 1.422 61 W HN 0.275 nan 8.180 nan 0.000 0.515 62 Q N 1.695 121.581 119.800 0.143 0.000 2.293 62 Q HA 0.641 4.985 4.340 0.007 0.000 0.261 62 Q C -1.571 174.472 176.000 0.072 0.000 0.960 62 Q CA -0.414 55.440 55.803 0.085 0.000 0.882 62 Q CB 1.067 29.823 28.738 0.030 0.000 1.275 62 Q HN 0.349 nan 8.270 nan 0.000 0.445 63 L N 4.289 125.505 121.223 -0.011 0.000 2.346 63 L HA 0.634 4.978 4.340 0.007 0.000 0.276 63 L C -0.613 176.192 176.870 -0.108 0.000 1.006 63 L CA -0.291 54.530 54.840 -0.031 0.000 0.817 63 L CB 1.743 43.701 42.059 -0.169 0.000 1.272 63 L HN 0.870 nan 8.230 nan 0.000 0.421 64 D N 0.766 121.211 120.400 0.075 0.000 2.599 64 D HA 0.276 4.920 4.640 0.007 0.000 0.252 64 D C -1.483 174.931 176.300 0.190 0.000 1.232 64 D CA -0.405 53.683 54.000 0.147 0.000 0.819 64 D CB 2.250 43.067 40.800 0.028 0.000 1.401 64 D HN 0.491 nan 8.370 nan 0.000 0.429 65 C N 1.028 120.429 119.300 0.168 0.000 2.408 65 C HA 0.774 5.238 4.460 0.007 0.000 0.321 65 C C -0.112 174.845 174.990 -0.055 0.000 1.245 65 C CA 0.224 59.224 59.018 -0.029 0.000 1.523 65 C CB 0.529 28.201 27.740 -0.113 0.000 2.178 65 C HN 0.674 nan 8.230 nan 0.000 0.488 66 T N 2.644 117.099 114.554 -0.165 0.000 2.831 66 T HA 0.698 5.052 4.350 0.007 0.000 0.287 66 T C -1.545 172.957 174.700 -0.330 0.000 1.070 66 T CA -0.221 61.818 62.100 -0.103 0.000 1.010 66 T CB 1.179 70.026 68.868 -0.034 0.000 1.264 66 T HN 0.835 nan 8.240 nan 0.000 0.532 67 H N -0.302 118.758 119.070 -0.017 0.000 2.821 67 H HA 0.844 5.404 4.556 0.006 0.000 0.373 67 H C -1.289 174.034 175.328 -0.009 0.000 1.165 67 H CA -0.627 55.411 56.048 -0.016 0.000 1.154 67 H CB 1.800 31.554 29.762 -0.014 0.000 1.765 67 H HN 0.437 nan 8.280 nan 0.000 0.549 68 L N 0.739 122.021 121.223 0.098 0.000 2.545 68 L HA 0.273 4.617 4.340 0.007 0.000 0.258 68 L C -0.314 176.587 176.870 0.053 0.000 0.942 68 L CA -0.229 54.646 54.840 0.059 0.000 0.855 68 L CB 1.795 43.871 42.059 0.029 0.000 1.374 68 L HN 0.932 nan 8.230 nan 0.000 0.411 69 E N 3.240 123.466 120.200 0.043 0.000 2.735 69 E HA -0.275 4.079 4.350 0.007 0.000 0.261 69 E C 0.964 177.589 176.600 0.042 0.000 1.137 69 E CA 0.919 57.341 56.400 0.037 0.000 0.754 69 E CB -1.425 28.296 29.700 0.034 0.000 1.352 69 E HN 1.358 nan 8.360 nan 0.000 0.430 70 G N -0.024 108.809 108.800 0.055 0.000 2.148 70 G HA2 -0.366 3.598 3.960 0.007 0.000 0.254 70 G HA3 -0.366 3.598 3.960 0.007 0.000 0.254 70 G C 0.114 175.066 174.900 0.087 0.000 0.981 70 G CA 0.976 46.112 45.100 0.060 0.000 0.670 70 G HN 0.279 nan 8.290 nan 0.000 0.528 71 K N -0.578 119.873 120.400 0.085 0.000 2.166 71 K HA 0.691 5.015 4.320 0.007 0.000 0.245 71 K C 0.074 176.687 176.600 0.021 0.000 0.967 71 K CA -0.914 55.407 56.287 0.057 0.000 0.863 71 K CB 2.517 35.031 32.500 0.023 0.000 1.107 71 K HN 0.023 nan 8.250 nan 0.000 0.436 72 V N 3.408 123.285 119.914 -0.062 0.000 2.407 72 V HA 0.362 4.485 4.120 0.007 0.000 0.278 72 V C -0.267 175.683 176.094 -0.239 0.000 1.037 72 V CA -0.526 61.609 62.300 -0.276 0.000 0.900 72 V CB 0.580 32.297 31.823 -0.176 0.000 0.983 72 V HN 0.562 nan 8.190 nan 0.000 0.459 73 I N 5.910 126.297 120.570 -0.304 0.000 2.439 73 I HA 0.406 4.580 4.170 0.007 0.000 0.285 73 I C -0.474 175.483 176.117 -0.267 0.000 1.021 73 I CA -0.390 60.781 61.300 -0.215 0.000 1.091 73 I CB 1.786 39.703 38.000 -0.138 0.000 1.242 73 I HN 0.360 nan 8.210 nan 0.000 0.439 74 L N 6.682 127.693 121.223 -0.353 0.000 2.326 74 L HA 0.553 4.897 4.340 0.007 0.000 0.278 74 L C -0.540 176.098 176.870 -0.388 0.000 1.092 74 L CA -0.711 53.819 54.840 -0.518 0.000 0.810 74 L CB 1.493 42.902 42.059 -1.083 0.000 1.153 74 L HN 0.295 nan 8.230 nan 0.000 0.439 75 V N 2.245 122.056 119.914 -0.172 0.000 2.531 75 V HA 0.663 4.787 4.120 0.007 0.000 0.301 75 V C -0.148 176.051 176.094 0.175 0.000 1.034 75 V CA -0.621 61.693 62.300 0.023 0.000 0.865 75 V CB 1.710 33.513 31.823 -0.033 0.000 0.995 75 V HN 0.840 nan 8.190 nan 0.000 0.424 76 A N 4.441 127.461 122.820 0.333 0.000 2.318 76 A HA 0.892 5.216 4.320 0.007 0.000 0.317 76 A C -0.871 176.922 177.584 0.348 0.000 1.159 76 A CA -0.555 51.722 52.037 0.401 0.000 0.799 76 A CB 1.508 20.789 19.000 0.469 0.000 1.194 76 A HN 0.730 nan 8.150 nan 0.000 0.479 77 V N 3.512 123.585 119.914 0.266 0.000 2.448 77 V HA 0.266 4.390 4.120 0.007 0.000 0.295 77 V C 0.106 176.175 176.094 -0.043 0.000 1.025 77 V CA -0.606 61.742 62.300 0.081 0.000 0.859 77 V CB 1.519 33.251 31.823 -0.151 0.000 0.988 77 V HN 0.957 nan 8.190 nan 0.000 0.431 78 H N 4.162 122.918 119.070 -0.522 0.000 2.934 78 H HA 0.202 4.762 4.556 0.006 0.000 0.273 78 H C 0.668 175.695 175.328 -0.501 0.000 1.121 78 H CA -0.209 55.137 56.048 -1.170 0.000 1.451 78 H CB 1.664 30.546 29.762 -1.466 0.000 1.469 78 H HN 0.522 nan 8.280 nan 0.000 0.476 79 V N 5.135 124.646 119.914 -0.670 0.000 2.407 79 V HA -0.269 3.855 4.120 0.007 0.000 0.248 79 V C 2.571 178.453 176.094 -0.353 0.000 1.055 79 V CA 1.964 64.088 62.300 -0.293 0.000 1.049 79 V CB -0.880 30.826 31.823 -0.195 0.000 0.662 79 V HN 0.852 nan 8.190 nan 0.000 0.455 80 A N 0.291 122.739 122.820 -0.621 0.000 2.066 80 A HA -0.109 4.215 4.320 0.007 0.000 0.218 80 A C 2.383 179.858 177.584 -0.183 0.000 1.157 80 A CA 1.892 53.711 52.037 -0.362 0.000 0.670 80 A CB -0.307 18.481 19.000 -0.353 0.000 0.804 80 A HN 0.683 nan 8.150 nan 0.000 0.453 81 S N -3.451 112.185 115.700 -0.107 0.000 2.524 81 S HA 0.416 4.890 4.470 0.007 0.000 0.222 81 S C 1.499 176.129 174.600 0.051 0.000 1.040 81 S CA 1.131 59.347 58.200 0.026 0.000 0.915 81 S CB 0.078 63.343 63.200 0.108 0.000 0.831 81 S HN 1.798 nan 8.310 nan 0.000 0.492 82 G N 0.799 109.638 108.800 0.066 0.000 2.179 82 G HA2 -0.343 3.621 3.960 0.007 0.000 0.260 82 G HA3 -0.343 3.621 3.960 0.007 0.000 0.260 82 G C -0.047 175.003 174.900 0.249 0.000 0.977 82 G CA 0.264 45.464 45.100 0.166 0.000 0.641 82 G HN 0.812 nan 8.290 nan 0.000 0.533 83 Y N 0.556 120.876 120.300 0.034 0.000 2.702 83 Y HA 0.477 5.031 4.550 0.007 0.000 0.336 83 Y C 0.584 176.536 175.900 0.087 0.000 1.235 83 Y CA 0.491 58.612 58.100 0.036 0.000 1.492 83 Y CB 0.337 38.704 38.460 -0.156 0.000 1.308 83 Y HN 0.361 nan 8.280 nan 0.000 0.589 84 I N 5.335 125.555 120.570 -0.584 0.000 2.689 84 I HA 0.391 4.565 4.170 0.007 0.000 0.299 84 I C -1.348 174.497 176.117 -0.453 0.000 1.059 84 I CA -0.684 60.417 61.300 -0.332 0.000 1.055 84 I CB 1.766 39.622 38.000 -0.240 0.000 1.243 84 I HN 0.740 nan 8.210 nan 0.000 0.425 85 E N 5.031 125.210 120.200 -0.036 0.000 2.266 85 E HA 0.801 5.155 4.350 0.007 0.000 0.268 85 E C -1.567 175.169 176.600 0.227 0.000 0.879 85 E CA -0.962 55.506 56.400 0.112 0.000 0.762 85 E CB 2.282 32.115 29.700 0.222 0.000 1.199 85 E HN 0.662 nan 8.360 nan 0.000 0.422 86 A N 2.812 125.765 122.820 0.223 0.000 2.594 86 A HA 0.628 4.952 4.320 0.007 0.000 0.295 86 A C -1.598 176.106 177.584 0.199 0.000 1.071 86 A CA -0.791 51.365 52.037 0.199 0.000 0.685 86 A CB 1.651 20.690 19.000 0.064 0.000 1.285 86 A HN 0.677 nan 8.150 nan 0.000 0.405 87 E N 0.541 120.816 120.200 0.126 0.000 2.363 87 E HA 0.550 4.904 4.350 0.007 0.000 0.281 87 E C -1.518 175.076 176.600 -0.010 0.000 0.953 87 E CA -0.929 55.527 56.400 0.093 0.000 0.778 87 E CB 1.573 31.386 29.700 0.189 0.000 1.220 87 E HN 0.414 nan 8.360 nan 0.000 0.431 88 V N 3.447 123.363 119.914 0.004 0.000 2.655 88 V HA 0.186 4.310 4.120 0.007 0.000 0.300 88 V C 0.556 176.640 176.094 -0.016 0.000 1.044 88 V CA 0.142 62.427 62.300 -0.024 0.000 1.095 88 V CB 0.019 31.842 31.823 -0.001 0.000 0.952 88 V HN 0.620 nan 8.190 nan 0.000 0.485 89 I N 3.644 124.184 120.570 -0.050 0.000 2.740 89 I HA 0.576 4.750 4.170 0.007 0.000 0.303 89 I C -1.745 174.355 176.117 -0.029 0.000 1.044 89 I CA -2.311 58.971 61.300 -0.028 0.000 1.064 89 I CB 2.228 40.195 38.000 -0.054 0.000 1.249 89 I HN 0.338 nan 8.210 nan 0.000 0.433 90 P HA 0.097 nan 4.420 nan 0.000 0.222 90 P C 0.224 177.514 177.300 -0.018 0.000 1.153 90 P CA 0.856 63.946 63.100 -0.017 0.000 0.798 90 P CB 0.322 32.011 31.700 -0.018 0.000 0.796 91 A N -0.465 122.339 122.820 -0.025 0.000 2.589 91 A HA 0.347 4.671 4.320 0.007 0.000 0.296 91 A C -0.925 176.636 177.584 -0.039 0.000 1.062 91 A CA -0.604 51.421 52.037 -0.021 0.000 0.686 91 A CB 0.849 19.836 19.000 -0.021 0.000 1.282 91 A HN -0.073 nan 8.150 nan 0.000 0.404 92 E N 1.747 121.930 120.200 -0.028 0.000 1.852 92 E HA 0.336 4.690 4.350 0.007 0.000 0.276 92 E C 0.131 176.689 176.600 -0.069 0.000 1.163 92 E CA 0.220 56.584 56.400 -0.059 0.000 1.117 92 E CB -0.083 29.608 29.700 -0.014 0.000 1.124 92 E HN 0.696 nan 8.360 nan 0.000 0.458 93 T N -1.191 113.317 114.554 -0.077 0.000 2.932 93 T HA 0.456 4.810 4.350 0.007 0.000 0.289 93 T C 1.270 175.922 174.700 -0.079 0.000 1.039 93 T CA -0.431 61.631 62.100 -0.064 0.000 1.024 93 T CB 1.736 70.576 68.868 -0.045 0.000 1.090 93 T HN 0.157 nan 8.240 nan 0.000 0.496 94 G N 0.140 108.904 108.800 -0.060 0.000 2.442 94 G HA2 -0.229 3.735 3.960 0.007 0.000 0.219 94 G HA3 -0.229 3.735 3.960 0.007 0.000 0.219 94 G C 1.328 176.215 174.900 -0.021 0.000 1.141 94 G CA 1.128 46.200 45.100 -0.046 0.000 0.763 94 G HN 0.741 nan 8.290 nan 0.000 0.554 95 Q N 0.288 120.076 119.800 -0.019 0.000 2.046 95 Q HA -0.048 4.296 4.340 0.007 0.000 0.200 95 Q C 2.461 178.476 176.000 0.025 0.000 0.975 95 Q CA 1.426 57.224 55.803 -0.009 0.000 0.836 95 Q CB -0.215 28.500 28.738 -0.040 0.000 0.896 95 Q HN 0.413 nan 8.270 nan 0.000 0.428 96 E N -0.612 119.594 120.200 0.009 0.000 2.110 96 E HA -0.132 4.222 4.350 0.007 0.000 0.193 96 E C 1.963 178.624 176.600 0.101 0.000 0.988 96 E CA 1.689 58.125 56.400 0.060 0.000 0.804 96 E CB -0.242 29.462 29.700 0.008 0.000 0.745 96 E HN 0.437 nan 8.360 nan 0.000 0.458 97 T N 1.148 115.708 114.554 0.009 0.000 2.777 97 T HA -0.061 4.293 4.350 0.007 0.000 0.266 97 T C 1.990 176.770 174.700 0.134 0.000 1.040 97 T CA 1.318 63.414 62.100 -0.007 0.000 1.141 97 T CB -0.163 68.582 68.868 -0.205 0.000 0.868 97 T HN 0.251 nan 8.240 nan 0.000 0.444 98 A N 0.681 123.569 122.820 0.115 0.000 1.902 98 A HA -0.097 4.227 4.320 0.007 0.000 0.217 98 A C 2.116 179.803 177.584 0.172 0.000 1.181 98 A CA 1.450 53.566 52.037 0.132 0.000 0.623 98 A CB -1.025 18.027 19.000 0.087 0.000 0.818 98 A HN 0.532 nan 8.150 nan 0.000 0.443 99 Y N -0.700 119.626 120.300 0.043 0.000 2.145 99 Y HA -0.216 4.338 4.550 0.007 0.000 0.286 99 Y C 2.004 177.948 175.900 0.074 0.000 1.145 99 Y CA 1.655 59.772 58.100 0.029 0.000 1.148 99 Y CB -0.750 37.721 38.460 0.020 0.000 0.981 99 Y HN 0.359 nan 8.280 nan 0.000 0.507 100 F N -0.263 119.671 119.950 -0.026 0.000 2.126 100 F HA -0.227 4.304 4.527 0.006 0.000 0.299 100 F C 2.096 177.850 175.800 -0.076 0.000 1.096 100 F CA 1.689 59.636 58.000 -0.088 0.000 1.255 100 F CB -0.596 38.401 39.000 -0.005 0.000 0.997 100 F HN 0.174 nan 8.300 nan 0.000 0.479 101 L N 0.297 121.592 121.223 0.120 0.000 2.056 101 L HA -0.120 4.224 4.340 0.007 0.000 0.207 101 L C 2.067 178.888 176.870 -0.083 0.000 1.078 101 L CA 1.675 56.529 54.840 0.022 0.000 0.749 101 L CB -0.892 41.260 42.059 0.155 0.000 0.901 101 L HN 0.230 nan 8.230 nan 0.000 0.433 102 L N -0.700 120.488 121.223 -0.059 0.000 2.046 102 L HA -0.247 4.097 4.340 0.007 0.000 0.208 102 L C 2.595 179.366 176.870 -0.166 0.000 1.077 102 L CA 1.479 56.273 54.840 -0.077 0.000 0.747 102 L CB -0.645 41.364 42.059 -0.083 0.000 0.896 102 L HN 0.243 nan 8.230 nan 0.000 0.432 103 K N -0.123 120.104 120.400 -0.289 0.000 2.009 103 K HA -0.228 4.095 4.320 0.007 0.000 0.210 103 K C 2.080 178.500 176.600 -0.300 0.000 1.049 103 K CA 1.432 57.522 56.287 -0.329 0.000 0.929 103 K CB -0.433 31.802 32.500 -0.442 0.000 0.714 103 K HN 0.082 nan 8.250 nan 0.000 0.440 104 L N 1.167 122.159 121.223 -0.385 0.000 2.042 104 L HA -0.179 4.165 4.340 0.007 0.000 0.210 104 L C 2.194 178.912 176.870 -0.252 0.000 1.076 104 L CA 1.927 56.547 54.840 -0.367 0.000 0.749 104 L CB -0.566 41.178 42.059 -0.524 0.000 0.893 104 L HN 0.150 nan 8.230 nan 0.000 0.432 105 A N -0.879 121.824 122.820 -0.196 0.000 2.015 105 A HA 0.013 4.337 4.320 0.007 0.000 0.219 105 A C 2.220 179.767 177.584 -0.061 0.000 1.163 105 A CA 1.201 53.176 52.037 -0.104 0.000 0.646 105 A CB -1.299 17.687 19.000 -0.024 0.000 0.806 105 A HN 0.537 nan 8.150 nan 0.000 0.448 106 G N -1.160 107.588 108.800 -0.087 0.000 2.650 106 G HA2 -0.024 3.940 3.960 0.007 0.000 0.214 106 G HA3 -0.024 3.940 3.960 0.007 0.000 0.214 106 G C 1.607 176.410 174.900 -0.161 0.000 1.136 106 G CA 0.388 45.439 45.100 -0.081 0.000 0.789 106 G HN 0.537 nan 8.290 nan 0.000 0.536 107 R N -1.892 118.458 120.500 -0.251 0.000 2.282 107 R HA 0.223 4.566 4.340 0.007 0.000 0.195 107 R C -0.278 175.564 176.300 -0.764 0.000 0.909 107 R CA -0.045 55.755 56.100 -0.499 0.000 1.039 107 R CB 0.428 30.409 30.300 -0.532 0.000 1.015 107 R HN 0.383 nan 8.270 nan 0.000 0.513 108 W N 0.296 121.528 121.300 -0.113 0.000 3.062 108 W HA 0.345 5.009 4.660 0.006 0.000 0.336 108 W C -2.426 174.076 176.519 -0.028 0.000 1.224 108 W CA -2.226 55.088 57.345 -0.052 0.000 1.159 108 W CB 1.042 30.507 29.460 0.008 0.000 1.454 108 W HN -0.308 nan 8.180 nan 0.000 0.569 109 P HA 0.173 nan 4.420 nan 0.000 0.251 109 P C -0.715 176.721 177.300 0.227 0.000 1.718 109 P CA 0.092 63.304 63.100 0.187 0.000 1.119 109 P CB 0.432 32.224 31.700 0.153 0.000 1.762 110 V N 5.172 125.175 119.914 0.148 0.000 2.406 110 V HA 0.175 4.299 4.120 0.007 0.000 0.272 110 V C 1.430 177.593 176.094 0.116 0.000 1.043 110 V CA 0.181 62.558 62.300 0.128 0.000 0.915 110 V CB 1.356 33.107 31.823 -0.119 0.000 0.988 110 V HN 0.382 nan 8.190 nan 0.000 0.466 111 K N 2.103 122.598 120.400 0.158 0.000 2.329 111 K HA 0.234 4.558 4.320 0.007 0.000 0.198 111 K C 0.151 176.808 176.600 0.095 0.000 1.085 111 K CA 0.438 56.787 56.287 0.103 0.000 0.961 111 K CB 0.802 33.358 32.500 0.093 0.000 0.971 111 K HN 0.651 nan 8.250 nan 0.000 0.502 112 T N 1.051 115.674 114.554 0.115 0.000 2.952 112 T HA 0.359 4.713 4.350 0.007 0.000 0.305 112 T C -1.231 173.522 174.700 0.088 0.000 1.064 112 T CA -0.560 61.593 62.100 0.087 0.000 1.008 112 T CB 2.779 71.680 68.868 0.056 0.000 1.078 112 T HN -0.269 nan 8.240 nan 0.000 0.459 113 V N 3.481 123.450 119.914 0.092 0.000 2.443 113 V HA 0.340 4.464 4.120 0.007 0.000 0.293 113 V C -0.560 175.613 176.094 0.132 0.000 1.021 113 V CA -0.821 61.533 62.300 0.090 0.000 0.848 113 V CB 1.066 32.940 31.823 0.085 0.000 0.998 113 V HN 0.919 nan 8.190 nan 0.000 0.424 114 H N 2.754 121.840 119.070 0.028 0.000 2.580 114 H HA 0.544 5.104 4.556 0.006 0.000 0.322 114 H C 0.467 175.724 175.328 -0.118 0.000 1.082 114 H CA -0.287 55.749 56.048 -0.021 0.000 1.383 114 H CB 1.536 31.307 29.762 0.015 0.000 1.450 114 H HN 0.706 nan 8.280 nan 0.000 0.505 115 T N -1.131 113.377 114.554 -0.076 0.000 2.926 115 T HA 0.047 4.401 4.350 0.007 0.000 0.289 115 T C 0.786 175.375 174.700 -0.184 0.000 1.054 115 T CA -0.999 60.891 62.100 -0.350 0.000 1.015 115 T CB 1.546 69.955 68.868 -0.765 0.000 1.167 115 T HN 0.649 nan 8.240 nan 0.000 0.526 116 D N 0.069 120.354 120.400 -0.191 0.000 2.336 116 D HA 0.019 4.663 4.640 0.007 0.000 0.229 116 D C 0.827 177.155 176.300 0.046 0.000 1.061 116 D CA -0.010 53.977 54.000 -0.022 0.000 0.875 116 D CB -0.822 40.005 40.800 0.044 0.000 0.904 116 D HN 0.688 nan 8.370 nan 0.000 0.525 117 N N -0.716 118.011 118.700 0.044 0.000 2.713 117 N HA -0.146 4.598 4.740 0.007 0.000 0.251 117 N C 0.470 176.090 175.510 0.182 0.000 1.117 117 N CA 1.014 54.130 53.050 0.109 0.000 0.770 117 N CB -1.436 37.089 38.487 0.062 0.000 1.137 117 N HN 0.473 nan 8.380 nan 0.000 0.566 118 G N -0.804 108.173 108.800 0.293 0.000 2.630 118 G HA2 0.253 4.217 3.960 0.007 0.000 0.236 118 G HA3 0.253 4.217 3.960 0.007 0.000 0.236 118 G C 1.184 176.193 174.900 0.182 0.000 1.248 118 G CA 0.248 45.487 45.100 0.233 0.000 0.844 118 G HN 0.627 nan 8.290 nan 0.000 0.588 119 S N 0.487 116.237 115.700 0.084 0.000 2.400 119 S HA -0.255 4.219 4.470 0.007 0.000 0.232 119 S C 1.956 176.561 174.600 0.007 0.000 1.025 119 S CA 1.636 59.865 58.200 0.049 0.000 0.993 119 S CB -0.687 62.528 63.200 0.025 0.000 0.808 119 S HN 0.893 nan 8.310 nan 0.000 0.478 120 N N 0.904 119.554 118.700 -0.085 0.000 2.149 120 N HA -0.124 4.620 4.740 0.007 0.000 0.188 120 N C 1.280 176.650 175.510 -0.232 0.000 1.019 120 N CA 1.409 54.330 53.050 -0.215 0.000 0.857 120 N CB -0.762 37.498 38.487 -0.379 0.000 0.997 120 N HN 0.427 nan 8.380 nan 0.000 0.426 121 F N 0.802 120.771 119.950 0.032 0.000 2.502 121 F HA 0.035 4.566 4.527 0.006 0.000 0.298 121 F C 2.477 178.304 175.800 0.043 0.000 1.111 121 F CA 1.048 59.074 58.000 0.043 0.000 1.445 121 F CB -0.601 38.428 39.000 0.049 0.000 1.081 121 F HN 0.262 nan 8.300 nan 0.000 0.558 122 T N -3.593 111.058 114.554 0.162 0.000 3.129 122 T HA 0.035 4.389 4.350 0.007 0.000 0.251 122 T C 1.012 175.755 174.700 0.072 0.000 1.117 122 T CA 0.188 62.355 62.100 0.111 0.000 1.034 122 T CB -0.499 68.422 68.868 0.088 0.000 0.968 122 T HN 0.072 nan 8.240 nan 0.000 0.526 123 S N 1.221 116.952 115.700 0.051 0.000 2.552 123 S HA 0.072 4.546 4.470 0.007 0.000 0.289 123 S C 1.492 176.121 174.600 0.048 0.000 1.304 123 S CA 0.019 58.239 58.200 0.033 0.000 1.063 123 S CB 0.242 63.447 63.200 0.008 0.000 0.848 123 S HN 0.476 nan 8.310 nan 0.000 0.499 124 T N 4.797 119.375 114.554 0.040 0.000 2.721 124 T HA -0.136 4.218 4.350 0.007 0.000 0.268 124 T C 1.841 176.570 174.700 0.048 0.000 1.038 124 T CA 2.289 64.415 62.100 0.044 0.000 1.145 124 T CB -0.670 68.218 68.868 0.033 0.000 0.858 124 T HN 0.803 nan 8.240 nan 0.000 0.459 125 T N 1.531 116.108 114.554 0.038 0.000 2.821 125 T HA -0.047 4.307 4.350 0.007 0.000 0.267 125 T C 2.187 176.922 174.700 0.059 0.000 1.046 125 T CA 0.803 62.925 62.100 0.036 0.000 1.139 125 T CB -0.425 68.454 68.868 0.018 0.000 0.871 125 T HN 0.204 nan 8.240 nan 0.000 0.454 126 V N 1.657 121.613 119.914 0.070 0.000 2.358 126 V HA -0.151 3.973 4.120 0.007 0.000 0.246 126 V C 2.513 178.678 176.094 0.119 0.000 1.047 126 V CA 1.636 64.001 62.300 0.109 0.000 1.035 126 V CB -0.531 31.374 31.823 0.137 0.000 0.658 126 V HN 0.447 nan 8.190 nan 0.000 0.452 127 K N 0.518 120.980 120.400 0.104 0.000 2.063 127 K HA -0.197 4.127 4.320 0.007 0.000 0.208 127 K C 2.165 178.827 176.600 0.103 0.000 1.048 127 K CA 1.661 58.008 56.287 0.100 0.000 0.928 127 K CB -0.346 32.203 32.500 0.083 0.000 0.713 127 K HN 0.411 nan 8.250 nan 0.000 0.442 128 A N 1.052 123.929 122.820 0.095 0.000 1.902 128 A HA -0.103 4.221 4.320 0.007 0.000 0.217 128 A C 2.349 180.023 177.584 0.150 0.000 1.181 128 A CA 1.889 53.991 52.037 0.108 0.000 0.623 128 A CB -0.842 18.206 19.000 0.080 0.000 0.818 128 A HN 0.508 nan 8.150 nan 0.000 0.443 129 A N -1.093 121.804 122.820 0.128 0.000 1.902 129 A HA -0.159 4.165 4.320 0.007 0.000 0.217 129 A C 2.294 180.000 177.584 0.203 0.000 1.181 129 A CA 1.671 53.798 52.037 0.151 0.000 0.623 129 A CB -1.229 17.834 19.000 0.104 0.000 0.818 129 A HN 0.600 nan 8.150 nan 0.000 0.443 130 C N -0.438 118.958 119.300 0.160 0.000 2.440 130 C HA -0.070 4.394 4.460 0.007 0.000 0.278 130 C C 2.352 177.423 174.990 0.135 0.000 1.295 130 C CA 0.961 60.065 59.018 0.143 0.000 1.738 130 C CB -1.119 26.693 27.740 0.121 0.000 1.987 130 C HN 0.596 nan 8.230 nan 0.000 0.492 131 D N -0.609 119.873 120.400 0.138 0.000 2.097 131 D HA -0.167 4.477 4.640 0.007 0.000 0.195 131 D C 1.675 178.050 176.300 0.124 0.000 0.989 131 D CA 1.132 55.199 54.000 0.112 0.000 0.827 131 D CB -0.497 40.365 40.800 0.102 0.000 0.966 131 D HN 0.735 nan 8.370 nan 0.000 0.456 132 W N 1.743 123.058 121.300 0.025 0.000 2.335 132 W HA -0.178 4.486 4.660 0.006 0.000 0.311 132 W C 2.161 178.689 176.519 0.014 0.000 1.213 132 W CA 2.454 59.810 57.345 0.019 0.000 1.274 132 W CB -0.149 29.323 29.460 0.020 0.000 1.148 132 W HN -0.040 nan 8.180 nan 0.000 0.498 133 A N -0.149 122.823 122.820 0.254 0.000 2.238 133 A HA 0.335 4.659 4.320 0.007 0.000 0.208 133 A C 1.587 179.171 177.584 -0.000 0.000 1.177 133 A CA 0.943 53.063 52.037 0.138 0.000 0.804 133 A CB -1.213 17.939 19.000 0.252 0.000 0.823 133 A HN 0.910 nan 8.150 nan 0.000 0.482 134 G N -0.430 108.361 108.800 -0.015 0.000 2.246 134 G HA2 -0.230 3.734 3.960 0.007 0.000 0.273 134 G HA3 -0.230 3.734 3.960 0.007 0.000 0.273 134 G C -0.063 174.850 174.900 0.022 0.000 1.055 134 G CA 0.459 45.548 45.100 -0.018 0.000 0.851 134 G HN 0.500 nan 8.290 nan 0.000 0.500 135 I N -0.263 120.337 120.570 0.050 0.000 2.359 135 I HA 0.344 4.518 4.170 0.007 0.000 0.294 135 I C 0.581 176.738 176.117 0.067 0.000 0.987 135 I CA -0.825 60.513 61.300 0.063 0.000 1.225 135 I CB 1.706 39.750 38.000 0.074 0.000 1.366 135 I HN 0.087 nan 8.210 nan 0.000 0.466 136 K N 6.509 126.950 120.400 0.068 0.000 2.285 136 K HA 0.206 4.530 4.320 0.007 0.000 0.286 136 K C -0.418 176.234 176.600 0.087 0.000 1.072 136 K CA -0.407 55.922 56.287 0.071 0.000 0.913 136 K CB 0.782 33.322 32.500 0.068 0.000 1.067 136 K HN 0.531 nan 8.250 nan 0.000 0.479 137 Q N 3.757 123.608 119.800 0.084 0.000 2.274 137 Q HA 0.117 4.461 4.340 0.007 0.000 0.256 137 Q C -1.169 174.881 176.000 0.082 0.000 0.927 137 Q CA -0.282 55.573 55.803 0.088 0.000 0.939 137 Q CB 1.007 29.800 28.738 0.092 0.000 1.201 137 Q HN 0.588 nan 8.270 nan 0.000 0.426 138 E N 3.986 124.241 120.200 0.093 0.000 2.437 138 E HA 0.199 4.553 4.350 0.007 0.000 0.238 138 E C -1.391 175.225 176.600 0.026 0.000 0.969 138 E CA -0.532 55.911 56.400 0.071 0.000 0.759 138 E CB 1.024 30.798 29.700 0.122 0.000 1.283 138 E HN 0.547 nan 8.360 nan 0.000 0.416 139 D N 1.181 121.588 120.400 0.012 0.000 2.308 139 D HA 0.210 4.854 4.640 0.007 0.000 0.251 139 D C 1.283 177.571 176.300 -0.020 0.000 1.127 139 D CA 0.447 54.444 54.000 -0.005 0.000 0.876 139 D CB 1.629 42.446 40.800 0.029 0.000 1.176 139 D HN 0.736 nan 8.370 nan 0.000 0.446 140 G N 1.966 110.748 108.800 -0.030 0.000 2.157 140 G HA2 -0.229 3.735 3.960 0.007 0.000 0.248 140 G HA3 -0.229 3.735 3.960 0.007 0.000 0.248 140 G C 0.256 175.116 174.900 -0.066 0.000 0.979 140 G CA -0.465 44.618 45.100 -0.030 0.000 0.650 140 G HN 0.461 nan 8.290 nan 0.000 0.529 141 I N 2.817 123.311 120.570 -0.127 0.000 2.379 141 I HA 0.278 4.451 4.170 0.007 0.000 0.290 141 I C -1.334 174.686 176.117 -0.162 0.000 1.063 141 I CA -2.863 58.288 61.300 -0.248 0.000 1.351 141 I CB 0.329 37.973 38.000 -0.592 0.000 1.410 141 I HN -0.001 nan 8.210 nan 0.000 0.505 142 P HA 0.039 nan 4.420 nan 0.000 0.274 142 P C -0.931 176.419 177.300 0.085 0.000 1.237 142 P CA -0.299 62.809 63.100 0.013 0.000 0.793 142 P CB 0.699 32.400 31.700 0.001 0.000 0.977 143 Y N 2.534 122.837 120.300 0.007 0.000 2.436 143 Y HA 0.339 4.893 4.550 0.005 0.000 0.343 143 Y C -0.089 175.815 175.900 0.007 0.000 1.008 143 Y CA -0.270 57.847 58.100 0.028 0.000 1.241 143 Y CB 0.003 38.475 38.460 0.020 0.000 1.153 143 Y HN 0.279 nan 8.280 nan 0.000 0.521 144 N N 8.396 126.889 118.700 -0.345 0.000 2.751 144 N HA 0.269 5.013 4.740 0.007 0.000 0.238 144 N C -3.339 171.943 175.510 -0.380 0.000 1.351 144 N CA -1.624 51.228 53.050 -0.330 0.000 0.751 144 N CB 1.208 39.607 38.487 -0.146 0.000 1.342 144 N HN 0.306 nan 8.380 nan 0.000 0.540 145 P HA 0.252 nan 4.420 nan 0.000 0.280 145 P C 0.088 177.253 177.300 -0.224 0.000 1.244 145 P CA -0.089 62.776 63.100 -0.391 0.000 0.784 145 P CB 1.545 32.989 31.700 -0.426 0.000 0.913 146 Q N 0.211 119.916 119.800 -0.159 0.000 2.373 146 Q HA 0.051 4.395 4.340 0.007 0.000 0.210 146 Q C 0.870 176.816 176.000 -0.090 0.000 0.913 146 Q CA 0.516 56.253 55.803 -0.110 0.000 0.911 146 Q CB -0.134 28.549 28.738 -0.090 0.000 1.040 146 Q HN 0.456 nan 8.270 nan 0.000 0.521 147 S N 1.393 117.036 115.700 -0.096 0.000 2.549 147 S HA 0.044 4.518 4.470 0.007 0.000 0.283 147 S C -0.047 174.520 174.600 -0.056 0.000 1.320 147 S CA -0.268 57.889 58.200 -0.072 0.000 1.058 147 S CB 0.423 63.579 63.200 -0.074 0.000 0.882 147 S HN 0.131 nan 8.310 nan 0.000 0.498 148 Q N 2.600 122.377 119.800 -0.039 0.000 2.269 148 Q HA 0.255 4.599 4.340 0.007 0.000 0.300 148 Q C 1.428 177.421 176.000 -0.012 0.000 1.070 148 Q CA 0.975 56.764 55.803 -0.023 0.000 0.957 148 Q CB 0.145 28.874 28.738 -0.014 0.000 1.131 148 Q HN 1.135 nan 8.270 nan 0.000 0.377 149 G N 1.341 110.138 108.800 -0.004 0.000 2.234 149 G HA2 -0.267 3.697 3.960 0.007 0.000 0.235 149 G HA3 -0.267 3.697 3.960 0.007 0.000 0.235 149 G C 0.148 175.062 174.900 0.023 0.000 0.997 149 G CA -0.090 45.017 45.100 0.012 0.000 0.623 149 G HN 0.512 nan 8.290 nan 0.000 0.514 150 V N 2.978 122.897 119.914 0.009 0.000 2.470 150 V HA 0.344 4.468 4.120 0.007 0.000 0.276 150 V C 1.333 177.460 176.094 0.055 0.000 1.040 150 V CA -0.254 62.068 62.300 0.037 0.000 1.008 150 V CB 1.092 32.915 31.823 0.001 0.000 0.990 150 V HN 0.351 nan 8.190 nan 0.000 0.477 151 I N 5.006 125.652 120.570 0.128 0.000 2.683 151 I HA 0.027 4.201 4.170 0.007 0.000 0.286 151 I C 1.436 177.671 176.117 0.196 0.000 1.175 151 I CA 0.347 61.732 61.300 0.142 0.000 1.429 151 I CB 0.589 38.695 38.000 0.176 0.000 1.371 151 I HN 0.760 nan 8.210 nan 0.000 0.569 152 E N 2.941 123.221 120.200 0.133 0.000 2.140 152 E HA -0.004 4.350 4.350 0.007 0.000 0.191 152 E C 0.351 177.114 176.600 0.273 0.000 0.973 152 E CA 0.590 57.081 56.400 0.152 0.000 0.829 152 E CB 0.170 29.882 29.700 0.020 0.000 0.781 152 E HN 0.498 nan 8.360 nan 0.000 0.466 153 S N 1.396 117.190 115.700 0.157 0.000 2.921 153 S HA 0.152 4.626 4.470 0.007 0.000 0.244 153 S C 0.468 175.104 174.600 0.059 0.000 1.291 153 S CA -0.238 58.026 58.200 0.108 0.000 1.010 153 S CB 0.489 63.730 63.200 0.069 0.000 1.255 153 S HN 0.100 nan 8.310 nan 0.000 0.492 154 M N 2.844 122.455 119.600 0.018 0.000 2.236 154 M HA 0.072 4.556 4.480 0.007 0.000 0.266 154 M C 1.533 177.776 176.300 -0.095 0.000 1.070 154 M CA 1.513 56.763 55.300 -0.084 0.000 1.137 154 M CB -0.300 32.174 32.600 -0.209 0.000 1.378 154 M HN 0.335 nan 8.290 nan 0.000 0.426 155 N N 0.373 119.029 118.700 -0.073 0.000 2.120 155 N HA -0.197 4.547 4.740 0.007 0.000 0.188 155 N C 1.630 177.125 175.510 -0.025 0.000 1.024 155 N CA 1.268 54.287 53.050 -0.051 0.000 0.852 155 N CB -0.423 38.047 38.487 -0.029 0.000 1.003 155 N HN 0.472 nan 8.380 nan 0.000 0.424 156 K N 1.085 121.481 120.400 -0.006 0.000 2.026 156 K HA -0.111 4.213 4.320 0.007 0.000 0.208 156 K C 1.802 178.407 176.600 0.009 0.000 1.048 156 K CA 1.105 57.397 56.287 0.009 0.000 0.929 156 K CB 0.024 32.536 32.500 0.021 0.000 0.713 156 K HN 0.066 nan 8.250 nan 0.000 0.439 157 E N 0.796 120.999 120.200 0.005 0.000 2.152 157 E HA -0.169 4.185 4.350 0.007 0.000 0.192 157 E C 2.073 178.674 176.600 0.002 0.000 0.983 157 E CA 0.635 57.046 56.400 0.018 0.000 0.818 157 E CB 0.010 29.735 29.700 0.042 0.000 0.758 157 E HN 0.268 nan 8.360 nan 0.000 0.467 158 L N 1.615 122.813 121.223 -0.043 0.000 2.017 158 L HA -0.150 4.194 4.340 0.007 0.000 0.208 158 L C 2.157 179.027 176.870 -0.001 0.000 1.073 158 L CA 1.869 56.686 54.840 -0.037 0.000 0.745 158 L CB -0.303 41.715 42.059 -0.069 0.000 0.894 158 L HN -0.078 nan 8.230 nan 0.000 0.432 159 K N -0.418 119.982 120.400 -0.001 0.000 2.097 159 K HA -0.234 4.090 4.320 0.007 0.000 0.206 159 K C 2.178 178.790 176.600 0.019 0.000 1.049 159 K CA 1.650 57.943 56.287 0.010 0.000 0.933 159 K CB -0.220 32.286 32.500 0.010 0.000 0.717 159 K HN 0.337 nan 8.250 nan 0.000 0.442 160 K N 1.444 121.858 120.400 0.023 0.000 2.057 160 K HA -0.140 4.184 4.320 0.007 0.000 0.207 160 K C 1.966 178.588 176.600 0.036 0.000 1.049 160 K CA 1.313 57.618 56.287 0.030 0.000 0.931 160 K CB -0.056 32.465 32.500 0.035 0.000 0.714 160 K HN 0.059 nan 8.250 nan 0.000 0.440 161 I N 0.980 121.578 120.570 0.046 0.000 2.315 161 I HA -0.248 3.926 4.170 0.007 0.000 0.248 161 I C 2.255 178.399 176.117 0.046 0.000 1.117 161 I CA 0.922 62.256 61.300 0.058 0.000 1.404 161 I CB -0.211 37.841 38.000 0.087 0.000 1.071 161 I HN 0.162 nan 8.210 nan 0.000 0.419 162 I N 1.062 121.654 120.570 0.037 0.000 2.194 162 I HA -0.260 3.914 4.170 0.007 0.000 0.246 162 I C 2.636 178.767 176.117 0.023 0.000 1.093 162 I CA 1.780 63.098 61.300 0.029 0.000 1.355 162 I CB -0.826 37.188 38.000 0.024 0.000 1.046 162 I HN 0.288 nan 8.210 nan 0.000 0.413 163 G N -0.282 108.531 108.800 0.022 0.000 2.448 163 G HA2 -0.222 3.742 3.960 0.007 0.000 0.219 163 G HA3 -0.222 3.742 3.960 0.007 0.000 0.219 163 G C 1.538 176.448 174.900 0.016 0.000 1.127 163 G CA 0.293 45.403 45.100 0.018 0.000 0.766 163 G HN 0.438 nan 8.290 nan 0.000 0.552 164 Q N -0.404 119.409 119.800 0.022 0.000 2.378 164 Q HA 0.053 4.397 4.340 0.007 0.000 0.205 164 Q C 2.407 178.415 176.000 0.014 0.000 0.954 164 Q CA 1.156 56.971 55.803 0.020 0.000 0.901 164 Q CB 0.213 28.968 28.738 0.029 0.000 0.981 164 Q HN 0.576 nan 8.270 nan 0.000 0.483 165 V N -3.616 116.306 119.914 0.013 0.000 3.556 165 V HA 0.225 4.349 4.120 0.007 0.000 0.287 165 V C 1.770 177.861 176.094 -0.005 0.000 1.422 165 V CA 0.002 62.304 62.300 0.002 0.000 1.038 165 V CB 0.227 32.052 31.823 0.002 0.000 0.850 165 V HN -0.005 nan 8.190 nan 0.000 0.437 166 R N 3.447 123.947 120.500 -0.000 0.000 2.105 166 R HA -0.181 4.163 4.340 0.007 0.000 0.239 166 R C 1.690 177.980 176.300 -0.017 0.000 1.135 166 R CA 2.371 58.468 56.100 -0.004 0.000 0.967 166 R CB -0.831 29.470 30.300 0.002 0.000 0.861 166 R HN 0.789 nan 8.270 nan 0.000 0.442 167 D N -0.703 119.687 120.400 -0.016 0.000 2.378 167 D HA -0.115 4.529 4.640 0.007 0.000 0.227 167 D C 0.826 177.108 176.300 -0.030 0.000 1.012 167 D CA 0.687 54.673 54.000 -0.023 0.000 0.905 167 D CB -0.111 40.679 40.800 -0.017 0.000 0.895 167 D HN 0.451 nan 8.370 nan 0.000 0.532 168 Q N -0.554 119.227 119.800 -0.032 0.000 2.319 168 Q HA 0.372 4.716 4.340 0.007 0.000 0.209 168 Q C 0.058 176.031 176.000 -0.045 0.000 0.884 168 Q CA 0.120 55.901 55.803 -0.038 0.000 0.938 168 Q CB 1.023 29.738 28.738 -0.039 0.000 1.098 168 Q HN 0.312 nan 8.270 nan 0.000 0.517 169 A N 0.509 123.301 122.820 -0.048 0.000 2.331 169 A HA 0.314 4.638 4.320 0.007 0.000 0.320 169 A C 0.373 177.894 177.584 -0.106 0.000 1.138 169 A CA -0.550 51.454 52.037 -0.054 0.000 0.790 169 A CB 1.006 19.991 19.000 -0.025 0.000 1.206 169 A HN -0.041 nan 8.150 nan 0.000 0.470 170 E N 1.065 121.164 120.200 -0.167 0.000 2.204 170 E HA -0.051 4.303 4.350 0.007 0.000 0.194 170 E C -0.129 176.080 176.600 -0.653 0.000 0.989 170 E CA 1.258 57.426 56.400 -0.387 0.000 0.824 170 E CB -0.007 29.433 29.700 -0.434 0.000 0.756 170 E HN 0.692 nan 8.360 nan 0.000 0.477 171 H N -0.916 118.154 119.070 0.001 0.000 2.851 171 H HA 0.097 4.657 4.556 0.007 0.000 0.372 171 H C 0.860 176.191 175.328 0.005 0.000 1.158 171 H CA -0.735 55.316 56.048 0.004 0.000 1.159 171 H CB 1.906 31.670 29.762 0.005 0.000 1.757 171 H HN -0.082 nan 8.280 nan 0.000 0.546 172 L N 3.151 124.449 121.223 0.125 0.000 2.042 172 L HA -0.212 4.132 4.340 0.007 0.000 0.210 172 L C 2.374 179.284 176.870 0.066 0.000 1.076 172 L CA 2.033 56.915 54.840 0.070 0.000 0.749 172 L CB -0.529 41.564 42.059 0.056 0.000 0.893 172 L HN 0.678 nan 8.230 nan 0.000 0.432 173 K N -2.103 118.344 120.400 0.078 0.000 2.160 173 K HA -0.174 4.150 4.320 0.007 0.000 0.206 173 K C 1.641 178.278 176.600 0.061 0.000 1.047 173 K CA 1.995 58.318 56.287 0.060 0.000 0.930 173 K CB -0.976 31.555 32.500 0.051 0.000 0.720 173 K HN 0.347 nan 8.250 nan 0.000 0.450 174 T N 1.083 115.678 114.554 0.069 0.000 2.812 174 T HA 0.015 4.368 4.350 0.007 0.000 0.264 174 T C 2.172 176.892 174.700 0.034 0.000 1.042 174 T CA 1.137 63.267 62.100 0.050 0.000 1.140 174 T CB -0.291 68.605 68.868 0.046 0.000 0.870 174 T HN 0.467 nan 8.240 nan 0.000 0.445 175 A N 1.236 124.074 122.820 0.031 0.000 1.940 175 A HA -0.089 4.235 4.320 0.007 0.000 0.219 175 A C 2.567 180.173 177.584 0.036 0.000 1.176 175 A CA 1.450 53.501 52.037 0.023 0.000 0.631 175 A CB -1.147 17.864 19.000 0.019 0.000 0.814 175 A HN 0.349 nan 8.150 nan 0.000 0.446 176 V N 0.082 120.021 119.914 0.042 0.000 2.287 176 V HA -0.279 3.845 4.120 0.007 0.000 0.248 176 V C 2.757 178.892 176.094 0.069 0.000 1.053 176 V CA 2.120 64.449 62.300 0.048 0.000 1.027 176 V CB -0.731 31.116 31.823 0.040 0.000 0.646 176 V HN 0.575 nan 8.190 nan 0.000 0.447 177 Q N -0.824 119.020 119.800 0.074 0.000 2.119 177 Q HA -0.101 4.243 4.340 0.007 0.000 0.201 177 Q C 2.176 178.247 176.000 0.117 0.000 0.972 177 Q CA 1.603 57.468 55.803 0.102 0.000 0.847 177 Q CB -0.469 28.326 28.738 0.094 0.000 0.903 177 Q HN 0.602 nan 8.270 nan 0.000 0.433 178 M N 0.097 119.733 119.600 0.061 0.000 2.159 178 M HA -0.130 4.354 4.480 0.007 0.000 0.263 178 M C 2.243 178.612 176.300 0.115 0.000 1.063 178 M CA 1.626 56.942 55.300 0.027 0.000 1.110 178 M CB -0.397 32.184 32.600 -0.031 0.000 1.374 178 M HN 0.178 nan 8.290 nan 0.000 0.411 179 A N -0.168 122.714 122.820 0.104 0.000 1.898 179 A HA -0.079 4.245 4.320 0.007 0.000 0.216 179 A C 2.257 179.947 177.584 0.175 0.000 1.181 179 A CA 1.395 53.506 52.037 0.122 0.000 0.620 179 A CB -0.943 18.104 19.000 0.077 0.000 0.819 179 A HN 0.277 nan 8.150 nan 0.000 0.442 180 V N -1.028 118.985 119.914 0.164 0.000 2.287 180 V HA -0.294 3.830 4.120 0.007 0.000 0.248 180 V C 2.275 178.531 176.094 0.271 0.000 1.053 180 V CA 2.308 64.710 62.300 0.170 0.000 1.027 180 V CB -0.973 30.926 31.823 0.126 0.000 0.646 180 V HN 0.663 nan 8.190 nan 0.000 0.447 181 F N 0.042 120.078 119.950 0.144 0.000 2.095 181 F HA -0.237 4.291 4.527 0.003 0.000 0.298 181 F C 2.314 178.258 175.800 0.240 0.000 1.104 181 F CA 1.846 59.969 58.000 0.206 0.000 1.232 181 F CB -0.098 38.951 39.000 0.081 0.000 0.987 181 F HN 0.014 nan 8.300 nan 0.000 0.475 182 I N 0.232 121.089 120.570 0.478 0.000 2.127 182 I HA -0.356 3.818 4.170 0.007 0.000 0.241 182 I C 2.448 178.694 176.117 0.216 0.000 1.075 182 I CA 2.222 63.712 61.300 0.317 0.000 1.334 182 I CB -1.560 36.573 38.000 0.222 0.000 1.040 182 I HN 0.326 nan 8.210 nan 0.000 0.405 183 H N 1.970 121.120 119.070 0.133 0.000 2.319 183 H HA -0.173 4.386 4.556 0.006 0.000 0.297 183 H C 1.917 177.282 175.328 0.062 0.000 1.097 183 H CA 2.295 58.389 56.048 0.076 0.000 1.285 183 H CB -0.066 29.719 29.762 0.038 0.000 1.368 183 H HN 0.241 nan 8.280 nan 0.000 0.495 184 N N -0.422 118.288 118.700 0.017 0.000 2.381 184 N HA -0.100 4.644 4.740 0.007 0.000 0.182 184 N C 1.024 176.434 175.510 -0.167 0.000 1.025 184 N CA 1.140 54.144 53.050 -0.076 0.000 0.888 184 N CB -0.194 38.299 38.487 0.009 0.000 0.965 184 N HN 0.610 nan 8.380 nan 0.000 0.438 185 H N -0.359 118.611 119.070 -0.166 0.000 2.551 185 H HA 0.200 4.759 4.556 0.006 0.000 0.271 185 H C 0.321 175.594 175.328 -0.092 0.000 0.984 185 H CA 0.018 55.975 56.048 -0.151 0.000 1.164 185 H CB 0.377 30.004 29.762 -0.224 0.000 1.437 185 H HN 0.016 nan 8.280 nan 0.000 0.550 186 K N 1.853 122.249 120.400 -0.007 0.000 2.379 186 K HA 0.052 4.376 4.320 0.007 0.000 0.284 186 K C 0.036 176.615 176.600 -0.036 0.000 1.044 186 K CA -0.409 55.868 56.287 -0.017 0.000 0.974 186 K CB 0.608 33.080 32.500 -0.046 0.000 0.962 186 K HN 0.141 nan 8.250 nan 0.000 0.474 187 R N 3.701 124.194 120.500 -0.012 0.000 2.389 187 R HA 0.086 4.430 4.340 0.007 0.000 0.295 187 R C -0.600 175.692 176.300 -0.013 0.000 1.075 187 R CA -0.216 55.873 56.100 -0.017 0.000 1.005 187 R CB 0.570 30.854 30.300 -0.027 0.000 0.987 187 R HN 0.449 nan 8.270 nan 0.000 0.452 188 K N 2.311 122.710 120.400 -0.002 0.000 2.164 188 K HA 0.325 4.649 4.320 0.007 0.000 0.258 188 K C 0.231 176.841 176.600 0.016 0.000 0.951 188 K CA -0.077 56.216 56.287 0.009 0.000 0.844 188 K CB 1.933 34.443 32.500 0.017 0.000 1.099 188 K HN 0.883 nan 8.250 nan 0.000 0.435 189 G N 0.850 109.657 108.800 0.012 0.000 2.132 189 G HA2 -0.088 3.876 3.960 0.007 0.000 0.228 189 G HA3 -0.088 3.876 3.960 0.007 0.000 0.228 189 G C 0.505 175.404 174.900 -0.003 0.000 1.000 189 G CA 0.498 45.606 45.100 0.013 0.000 0.693 189 G HN 1.182 nan 8.290 nan 0.000 0.515 190 G N -1.119 107.675 108.800 -0.010 0.000 2.760 190 G HA2 -0.028 3.936 3.960 0.007 0.000 0.246 190 G HA3 -0.028 3.936 3.960 0.007 0.000 0.246 190 G C 0.888 175.764 174.900 -0.040 0.000 1.359 190 G CA 0.040 45.128 45.100 -0.020 0.000 0.861 190 G HN 1.327 nan 8.290 nan 0.000 0.541 191 I N 0.894 121.439 120.570 -0.040 0.000 2.756 191 I HA 0.096 4.270 4.170 0.007 0.000 0.262 191 I C 2.315 178.378 176.117 -0.091 0.000 1.225 191 I CA 1.957 63.224 61.300 -0.055 0.000 1.472 191 I CB -0.314 37.663 38.000 -0.038 0.000 1.094 191 I HN 0.725 nan 8.210 nan 0.000 0.454 192 G N 0.215 108.961 108.800 -0.091 0.000 3.088 192 G HA2 0.200 4.164 3.960 0.007 0.000 0.212 192 G HA3 0.200 4.164 3.960 0.007 0.000 0.212 192 G C 0.685 175.454 174.900 -0.219 0.000 1.173 192 G CA 0.324 45.345 45.100 -0.132 0.000 0.779 192 G HN 0.495 nan 8.290 nan 0.000 0.540 193 G N -0.849 107.834 108.800 -0.196 0.000 2.543 193 G HA2 0.565 4.529 3.960 0.007 0.000 0.267 193 G HA3 0.565 4.529 3.960 0.007 0.000 0.267 193 G C -1.205 173.456 174.900 -0.399 0.000 1.406 193 G CA -0.800 44.195 45.100 -0.176 0.000 1.048 193 G HN 0.119 nan 8.290 nan 0.000 0.548 194 Y N -1.247 119.039 120.300 -0.023 0.000 2.581 194 Y HA 0.500 5.055 4.550 0.009 0.000 0.345 194 Y C 0.630 176.504 175.900 -0.043 0.000 1.036 194 Y CA -0.745 57.336 58.100 -0.031 0.000 1.042 194 Y CB 2.233 40.674 38.460 -0.033 0.000 1.289 194 Y HN 0.701 nan 8.280 nan 0.000 0.471 195 S N 0.198 115.961 115.700 0.105 0.000 2.693 195 S HA 0.631 5.105 4.470 0.007 0.000 0.276 195 S C 1.058 175.660 174.600 0.004 0.000 1.192 195 S CA -0.193 58.013 58.200 0.009 0.000 0.994 195 S CB 1.463 64.635 63.200 -0.047 0.000 1.012 195 S HN 0.906 nan 8.310 nan 0.000 0.550 196 A N 1.151 123.940 122.820 -0.052 0.000 1.940 196 A HA 0.119 4.443 4.320 0.007 0.000 0.219 196 A C 2.146 179.754 177.584 0.040 0.000 1.176 196 A CA 1.779 53.815 52.037 -0.001 0.000 0.631 196 A CB -1.819 17.176 19.000 -0.009 0.000 0.814 196 A HN 1.153 nan 8.150 nan 0.000 0.446 197 G N -0.587 108.224 108.800 0.018 0.000 2.422 197 G HA2 -0.185 3.779 3.960 0.007 0.000 0.218 197 G HA3 -0.185 3.779 3.960 0.007 0.000 0.218 197 G C 1.430 176.306 174.900 -0.039 0.000 1.146 197 G CA 0.995 46.109 45.100 0.023 0.000 0.769 197 G HN 0.660 nan 8.290 nan 0.000 0.547 198 E N 0.094 120.278 120.200 -0.028 0.000 2.072 198 E HA -0.035 4.319 4.350 0.007 0.000 0.191 198 E C 2.772 179.339 176.600 -0.055 0.000 0.985 198 E CA 0.411 56.812 56.400 0.002 0.000 0.801 198 E CB -0.071 29.704 29.700 0.125 0.000 0.750 198 E HN 0.312 nan 8.360 nan 0.000 0.452 199 R N 0.605 121.068 120.500 -0.062 0.000 2.083 199 R HA -0.126 4.218 4.340 0.007 0.000 0.237 199 R C 2.563 178.782 176.300 -0.135 0.000 1.137 199 R CA 1.217 57.248 56.100 -0.113 0.000 0.951 199 R CB -0.522 29.738 30.300 -0.067 0.000 0.851 199 R HN 0.238 nan 8.270 nan 0.000 0.434 200 I N 0.782 121.244 120.570 -0.179 0.000 2.208 200 I HA -0.272 3.902 4.170 0.007 0.000 0.245 200 I C 1.955 177.904 176.117 -0.281 0.000 1.097 200 I CA 1.340 62.412 61.300 -0.380 0.000 1.363 200 I CB 0.047 37.572 38.000 -0.792 0.000 1.051 200 I HN -0.045 nan 8.210 nan 0.000 0.413 201 V N 0.883 120.704 119.914 -0.155 0.000 2.407 201 V HA -0.313 3.811 4.120 0.007 0.000 0.248 201 V C 2.110 178.171 176.094 -0.055 0.000 1.055 201 V CA 2.387 64.660 62.300 -0.046 0.000 1.049 201 V CB -0.779 31.038 31.823 -0.009 0.000 0.662 201 V HN 0.546 nan 8.190 nan 0.000 0.455 202 D N -0.377 119.969 120.400 -0.091 0.000 2.123 202 D HA -0.147 4.497 4.640 0.007 0.000 0.200 202 D C 2.067 178.316 176.300 -0.084 0.000 0.976 202 D CA 1.232 55.172 54.000 -0.099 0.000 0.831 202 D CB -0.039 40.662 40.800 -0.165 0.000 0.974 202 D HN 0.435 nan 8.370 nan 0.000 0.469 203 I N -0.082 120.434 120.570 -0.091 0.000 2.233 203 I HA -0.184 3.990 4.170 0.007 0.000 0.243 203 I C 1.608 177.704 176.117 -0.035 0.000 1.093 203 I CA 0.883 62.148 61.300 -0.058 0.000 1.380 203 I CB 0.007 37.988 38.000 -0.031 0.000 1.067 203 I HN 0.030 nan 8.210 nan 0.000 0.413 204 I N 2.017 122.558 120.570 -0.049 0.000 2.394 204 I HA -0.085 4.089 4.170 0.007 0.000 0.251 204 I C 1.650 177.780 176.117 0.022 0.000 1.136 204 I CA 0.664 61.965 61.300 0.002 0.000 1.425 204 I CB -1.754 36.262 38.000 0.027 0.000 1.079 204 I HN 0.188 nan 8.210 nan 0.000 0.425 205 A N 1.323 124.147 122.820 0.006 0.000 2.546 205 A HA 0.137 4.461 4.320 0.007 0.000 0.243 205 A C 1.569 179.155 177.584 0.002 0.000 1.063 205 A CA 0.795 52.835 52.037 0.006 0.000 0.757 205 A CB -0.082 18.913 19.000 -0.007 0.000 0.991 205 A HN 0.526 nan 8.150 nan 0.000 0.503 206 T N -0.404 114.153 114.554 0.006 0.000 3.031 206 T HA 0.158 4.512 4.350 0.007 0.000 0.254 206 T C 0.427 175.126 174.700 -0.002 0.000 1.060 206 T CA 1.137 63.239 62.100 0.004 0.000 1.135 206 T CB -0.005 68.867 68.868 0.007 0.000 0.896 206 T HN 0.656 nan 8.240 nan 0.000 0.472 207 D N 0.000 120.398 120.400 -0.003 0.000 6.856 207 D HA 0.000 4.644 4.640 0.007 0.000 0.175 207 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 207 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683