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 3dtd_1_F DATA FIRST_RESID 42 DATA SEQUENCE SLTETYGLWS INcGIQXXXK VcFMHRQEVN DQNRVVVAMS VVLNADGVVS DATA SEQUENCE GNLTVPFGIL VSKPVRLQVD EGKAVIETGI RTcVPAGcIV PIVFDKNYVA DATA SEQUENCE ALRAGKHLKL AMTIAAPGEP PLNDLFVQLN GFSNALNRLI ALQKE 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.601 174.600 0.001 0.000 1.055 42 S CA 0.000 58.205 58.200 0.009 0.000 1.107 42 S CB 0.000 63.213 63.200 0.022 0.000 0.593 43 L N 3.424 124.644 121.223 -0.004 0.000 2.380 43 L HA 0.491 4.832 4.340 0.001 0.000 0.273 43 L C 0.627 177.487 176.870 -0.017 0.000 1.138 43 L CA 0.902 55.736 54.840 -0.009 0.000 0.832 43 L CB 1.112 43.165 42.059 -0.010 0.000 1.124 43 L HN 0.551 nan 8.230 nan 0.000 0.454 44 T N 4.606 119.151 114.554 -0.015 0.000 2.814 44 T HA 0.237 4.588 4.350 0.001 0.000 0.297 44 T C -0.090 174.583 174.700 -0.045 0.000 0.956 44 T CA -0.428 61.660 62.100 -0.021 0.000 1.123 44 T CB 0.092 68.959 68.868 -0.002 0.000 0.902 44 T HN 0.502 nan 8.240 nan 0.000 0.528 45 E N 1.946 122.118 120.200 -0.045 0.000 2.242 45 E HA 0.436 4.787 4.350 0.001 0.000 0.275 45 E C -0.460 176.059 176.600 -0.134 0.000 1.002 45 E CA -0.742 55.605 56.400 -0.089 0.000 0.841 45 E CB 1.222 30.939 29.700 0.029 0.000 1.109 45 E HN 0.430 nan 8.360 nan 0.000 0.394 46 T N 2.211 116.574 114.554 -0.317 0.000 2.812 46 T HA 0.371 4.721 4.350 0.001 0.000 0.282 46 T C -1.225 173.189 174.700 -0.476 0.000 0.990 46 T CA -0.608 61.343 62.100 -0.250 0.000 0.960 46 T CB 0.268 69.038 68.868 -0.163 0.000 0.948 46 T HN 0.293 nan 8.240 nan 0.000 0.438 47 Y N 2.018 122.333 120.300 0.025 0.000 2.526 47 Y HA 0.507 5.057 4.550 0.001 0.000 0.328 47 Y C 1.191 177.147 175.900 0.094 0.000 0.995 47 Y CA -0.185 57.939 58.100 0.040 0.000 1.304 47 Y CB 1.213 39.682 38.460 0.015 0.000 1.096 47 Y HN 1.026 nan 8.280 nan 0.000 0.499 48 G N 1.715 110.607 108.800 0.154 0.000 2.620 48 G HA2 -0.354 3.607 3.960 0.001 0.000 0.315 48 G HA3 -0.354 3.607 3.960 0.001 0.000 0.315 48 G C 0.768 175.742 174.900 0.122 0.000 1.179 48 G CA 0.784 45.968 45.100 0.141 0.000 0.971 48 G HN 0.569 nan 8.290 nan 0.000 0.544 49 L N -0.484 120.847 121.223 0.180 0.000 2.567 49 L HA 0.337 4.677 4.340 0.001 0.000 0.225 49 L C 0.753 177.602 176.870 -0.033 0.000 1.119 49 L CA -0.254 54.622 54.840 0.060 0.000 0.871 49 L CB 0.065 42.142 42.059 0.029 0.000 1.036 49 L HN 0.327 nan 8.230 nan 0.000 0.459 50 W N -0.071 121.238 121.300 0.016 0.000 2.438 50 W HA 0.376 5.036 4.660 0.001 0.000 0.324 50 W C 0.338 176.807 176.519 -0.083 0.000 1.119 50 W CA -0.089 57.241 57.345 -0.025 0.000 1.221 50 W CB 1.370 30.830 29.460 0.001 0.000 1.253 50 W HN -0.250 nan 8.180 nan 0.000 0.555 51 S N 2.762 118.418 115.700 -0.073 0.000 2.578 51 S HA 0.696 5.167 4.470 0.001 0.000 0.301 51 S C -0.849 173.608 174.600 -0.238 0.000 1.091 51 S CA -0.735 57.311 58.200 -0.256 0.000 1.032 51 S CB 1.164 64.029 63.200 -0.558 0.000 1.064 51 S HN 0.248 nan 8.310 nan 0.000 0.508 52 I N 2.496 123.010 120.570 -0.094 0.000 2.466 52 I HA 0.394 4.565 4.170 0.001 0.000 0.289 52 I C -0.964 175.073 176.117 -0.133 0.000 1.026 52 I CA -0.528 60.728 61.300 -0.072 0.000 1.078 52 I CB 1.874 39.894 38.000 0.035 0.000 1.249 52 I HN 0.550 nan 8.210 nan 0.000 0.429 53 N N 4.521 123.000 118.700 -0.369 0.000 2.238 53 N HA 0.635 5.375 4.740 0.001 0.000 0.302 53 N C -1.469 173.767 175.510 -0.456 0.000 1.072 53 N CA -0.396 52.405 53.050 -0.415 0.000 0.792 53 N CB 2.082 40.306 38.487 -0.439 0.000 1.425 53 N HN 0.423 nan 8.380 nan 0.000 0.478 54 c N 0.817 119.320 118.600 -0.163 0.000 2.529 54 c HA 1.008 5.578 4.570 0.001 0.000 0.329 54 c C 0.615 174.732 174.090 0.045 0.000 1.194 54 c CA -0.546 55.763 56.329 -0.034 0.000 1.779 54 c CB 0.785 43.289 42.510 -0.010 0.000 2.322 54 c HN 0.859 nan 8.230 nan 0.000 0.500 55 G N 0.644 109.505 108.800 0.101 0.000 2.489 55 G HA2 0.539 4.499 3.960 0.001 0.000 0.291 55 G HA3 0.539 4.499 3.960 0.001 0.000 0.291 55 G C -1.103 173.850 174.900 0.090 0.000 1.487 55 G CA -0.731 44.426 45.100 0.096 0.000 0.795 55 G HN 1.011 nan 8.290 nan 0.000 0.513 56 I N -1.691 118.916 120.570 0.062 0.000 2.823 56 I HA 0.695 4.865 4.170 0.001 0.000 0.290 56 I C 0.088 176.231 176.117 0.044 0.000 1.091 56 I CA -0.553 60.775 61.300 0.047 0.000 1.365 56 I CB 1.017 39.036 38.000 0.032 0.000 1.427 56 I HN 0.518 nan 8.210 nan 0.000 0.583 62 V N 4.726 124.690 119.914 0.084 0.000 2.435 62 V HA 0.590 4.711 4.120 0.001 0.000 0.290 62 V C -0.765 175.428 176.094 0.165 0.000 1.030 62 V CA -0.332 62.037 62.300 0.114 0.000 0.881 62 V CB 1.212 33.105 31.823 0.116 0.000 0.983 62 V HN 0.908 nan 8.190 nan 0.000 0.445 63 c N 7.747 126.429 118.600 0.137 0.000 2.351 63 c HA 0.742 5.313 4.570 0.001 0.000 0.326 63 c C -0.281 173.922 174.090 0.188 0.000 1.272 63 c CA -0.975 55.412 56.329 0.097 0.000 1.650 63 c CB -0.041 42.481 42.510 0.019 0.000 2.257 63 c HN 0.816 nan 8.230 nan 0.000 0.505 64 F N 0.972 120.977 119.950 0.092 0.000 2.561 64 F HA 0.809 5.336 4.527 0.000 0.000 0.321 64 F C -0.578 175.351 175.800 0.215 0.000 1.065 64 F CA -1.482 56.595 58.000 0.128 0.000 0.934 64 F CB 1.219 40.289 39.000 0.117 0.000 1.215 64 F HN 0.419 nan 8.300 nan 0.000 0.471 65 M N 3.610 123.440 119.600 0.383 0.000 2.167 65 M HA 0.438 4.918 4.480 0.001 0.000 0.333 65 M C -1.562 175.124 176.300 0.645 0.000 1.030 65 M CA -0.367 55.131 55.300 0.329 0.000 0.963 65 M CB 1.142 33.800 32.600 0.098 0.000 1.589 65 M HN 1.045 nan 8.290 nan 0.000 0.431 66 H N 1.644 121.006 119.070 0.487 0.000 2.980 66 H HA 0.870 5.427 4.556 0.001 0.000 0.367 66 H C -1.526 173.694 175.328 -0.179 0.000 1.206 66 H CA -1.214 55.003 56.048 0.282 0.000 1.126 66 H CB 1.496 31.433 29.762 0.291 0.000 1.838 66 H HN 0.639 nan 8.280 nan 0.000 0.552 67 R N 1.294 121.560 120.500 -0.390 0.000 2.535 67 R HA 0.352 4.693 4.340 0.001 0.000 0.274 67 R C -1.783 174.340 176.300 -0.294 0.000 1.090 67 R CA -0.425 55.278 56.100 -0.662 0.000 0.930 67 R CB 2.015 31.379 30.300 -1.562 0.000 1.223 67 R HN 0.847 nan 8.270 nan 0.000 0.441 68 Q N 2.103 121.785 119.800 -0.197 0.000 2.342 68 Q HA 0.417 4.757 4.340 0.001 0.000 0.267 68 Q C -0.885 175.033 176.000 -0.137 0.000 1.038 68 Q CA -1.139 54.591 55.803 -0.121 0.000 0.832 68 Q CB 2.425 31.128 28.738 -0.058 0.000 1.323 68 Q HN 0.477 nan 8.270 nan 0.000 0.448 69 E N 1.691 121.814 120.200 -0.128 0.000 2.199 69 E HA 0.408 4.759 4.350 0.001 0.000 0.269 69 E C -0.719 175.812 176.600 -0.116 0.000 0.899 69 E CA -0.536 55.783 56.400 -0.135 0.000 0.772 69 E CB 2.102 31.681 29.700 -0.202 0.000 1.155 69 E HN 0.446 nan 8.360 nan 0.000 0.408 70 V N -0.021 119.840 119.914 -0.090 0.000 3.019 70 V HA 0.578 4.699 4.120 0.001 0.000 0.317 70 V C 0.084 176.141 176.094 -0.062 0.000 1.094 70 V CA -1.071 61.189 62.300 -0.067 0.000 1.000 70 V CB 1.673 33.471 31.823 -0.042 0.000 1.060 70 V HN 0.679 nan 8.190 nan 0.000 0.443 71 N N 0.892 119.563 118.700 -0.048 0.000 2.495 71 N HA 0.226 4.966 4.740 0.001 0.000 0.294 71 N C 0.481 175.984 175.510 -0.012 0.000 1.276 71 N CA 0.078 53.109 53.050 -0.031 0.000 0.973 71 N CB -0.168 38.301 38.487 -0.029 0.000 1.143 71 N HN 0.789 nan 8.380 nan 0.000 0.589 72 D N -1.876 118.523 120.400 -0.001 0.000 2.310 72 D HA -0.147 4.494 4.640 0.001 0.000 0.212 72 D C 0.862 177.163 176.300 0.002 0.000 0.965 72 D CA 1.080 55.083 54.000 0.005 0.000 0.879 72 D CB -0.294 40.512 40.800 0.011 0.000 0.921 72 D HN 0.438 nan 8.370 nan 0.000 0.510 73 Q N -0.149 119.651 119.800 -0.001 0.000 2.403 73 Q HA 0.045 4.385 4.340 0.001 0.000 0.203 73 Q C 0.190 176.187 176.000 -0.004 0.000 0.932 73 Q CA 0.157 55.959 55.803 -0.001 0.000 0.945 73 Q CB -0.368 28.370 28.738 -0.000 0.000 1.045 73 Q HN 0.308 nan 8.270 nan 0.000 0.511 74 N N 1.189 119.885 118.700 -0.008 0.000 2.741 74 N HA -0.188 4.553 4.740 0.001 0.000 0.250 74 N C -0.826 174.676 175.510 -0.014 0.000 1.115 74 N CA 0.866 53.910 53.050 -0.011 0.000 0.724 74 N CB -0.612 37.871 38.487 -0.006 0.000 1.090 74 N HN 0.496 nan 8.380 nan 0.000 0.558 75 R N -1.710 118.779 120.500 -0.017 0.000 2.604 75 R HA 0.670 5.011 4.340 0.001 0.000 0.287 75 R C -0.425 175.853 176.300 -0.036 0.000 0.970 75 R CA -0.896 55.192 56.100 -0.020 0.000 0.946 75 R CB 1.154 31.447 30.300 -0.012 0.000 1.127 75 R HN -0.077 nan 8.270 nan 0.000 0.473 76 V N 3.997 123.887 119.914 -0.040 0.000 2.479 76 V HA -0.017 4.103 4.120 0.001 0.000 0.281 76 V C 0.912 176.961 176.094 -0.075 0.000 1.031 76 V CA -0.053 62.212 62.300 -0.059 0.000 1.038 76 V CB 1.105 32.895 31.823 -0.055 0.000 0.981 76 V HN 0.795 nan 8.190 nan 0.000 0.478 77 V N 4.954 124.812 119.914 -0.093 0.000 2.788 77 V HA 0.215 4.335 4.120 0.001 0.000 0.241 77 V C 0.453 176.474 176.094 -0.120 0.000 1.083 77 V CA 0.704 62.941 62.300 -0.105 0.000 1.103 77 V CB 1.188 32.944 31.823 -0.112 0.000 0.800 77 V HN 0.568 nan 8.190 nan 0.000 0.476 78 V N -0.283 119.557 119.914 -0.124 0.000 2.841 78 V HA 0.907 5.027 4.120 0.001 0.000 0.310 78 V C -1.373 174.666 176.094 -0.091 0.000 1.090 78 V CA 0.058 62.293 62.300 -0.108 0.000 0.930 78 V CB 1.804 33.557 31.823 -0.115 0.000 1.014 78 V HN 0.340 nan 8.190 nan 0.000 0.425 79 A N 6.642 129.425 122.820 -0.061 0.000 2.498 79 A HA 0.958 5.279 4.320 0.001 0.000 0.298 79 A C -1.035 176.558 177.584 0.014 0.000 1.075 79 A CA -0.664 51.349 52.037 -0.040 0.000 0.714 79 A CB 2.053 21.032 19.000 -0.035 0.000 1.299 79 A HN 1.337 nan 8.150 nan 0.000 0.407 80 M N 1.607 121.234 119.600 0.044 0.000 2.326 80 M HA 0.629 5.109 4.480 0.001 0.000 0.292 80 M C -1.137 175.317 176.300 0.256 0.000 1.081 80 M CA -0.119 55.286 55.300 0.175 0.000 0.919 80 M CB 2.000 34.783 32.600 0.304 0.000 1.634 80 M HN 0.692 nan 8.290 nan 0.000 0.451 81 S N 3.227 119.091 115.700 0.273 0.000 2.521 81 S HA 0.874 5.344 4.470 0.001 0.000 0.295 81 S C -1.769 173.023 174.600 0.320 0.000 1.098 81 S CA -0.544 57.852 58.200 0.327 0.000 0.999 81 S CB 1.790 65.076 63.200 0.144 0.000 1.034 81 S HN 0.614 nan 8.310 nan 0.000 0.483 82 V N 4.838 124.983 119.914 0.384 0.000 2.760 82 V HA 0.665 4.786 4.120 0.001 0.000 0.309 82 V C -0.513 175.719 176.094 0.230 0.000 1.077 82 V CA -0.558 61.917 62.300 0.292 0.000 0.910 82 V CB 2.094 34.114 31.823 0.328 0.000 1.008 82 V HN 0.837 nan 8.190 nan 0.000 0.424 83 V N 3.304 123.315 119.914 0.160 0.000 2.919 83 V HA 0.681 4.801 4.120 0.001 0.000 0.316 83 V C -0.662 175.480 176.094 0.080 0.000 1.077 83 V CA -0.960 61.415 62.300 0.126 0.000 0.977 83 V CB 2.171 34.060 31.823 0.111 0.000 1.039 83 V HN 0.707 nan 8.190 nan 0.000 0.441 84 L N 3.378 124.633 121.223 0.053 0.000 2.257 84 L HA 0.489 4.829 4.340 0.001 0.000 0.290 84 L C 0.061 176.952 176.870 0.035 0.000 1.044 84 L CA -0.270 54.591 54.840 0.034 0.000 0.810 84 L CB 0.846 42.909 42.059 0.006 0.000 1.193 84 L HN 0.852 nan 8.230 nan 0.000 0.425 85 N N 2.706 121.426 118.700 0.033 0.000 2.381 85 N HA 0.122 4.862 4.740 0.001 0.000 0.254 85 N C 0.806 176.327 175.510 0.019 0.000 1.264 85 N CA 0.231 53.296 53.050 0.025 0.000 0.942 85 N CB 1.346 39.845 38.487 0.020 0.000 1.190 85 N HN 0.707 nan 8.380 nan 0.000 0.495 86 A N 0.534 123.363 122.820 0.015 0.000 1.972 86 A HA -0.181 4.139 4.320 0.001 0.000 0.219 86 A C 1.210 178.800 177.584 0.011 0.000 1.169 86 A CA 1.661 53.705 52.037 0.012 0.000 0.635 86 A CB -0.347 18.659 19.000 0.010 0.000 0.810 86 A HN 0.782 nan 8.150 nan 0.000 0.446 87 D N -2.073 118.334 120.400 0.012 0.000 2.328 87 D HA 0.261 4.902 4.640 0.001 0.000 0.226 87 D C 1.114 177.423 176.300 0.015 0.000 1.066 87 D CA 0.840 54.847 54.000 0.012 0.000 0.861 87 D CB -0.594 40.212 40.800 0.010 0.000 0.912 87 D HN 0.784 nan 8.370 nan 0.000 0.521 88 G N -0.439 108.372 108.800 0.018 0.000 2.157 88 G HA2 -0.238 3.722 3.960 0.001 0.000 0.248 88 G HA3 -0.238 3.722 3.960 0.001 0.000 0.248 88 G C 0.055 174.975 174.900 0.034 0.000 0.979 88 G CA 0.128 45.241 45.100 0.022 0.000 0.650 88 G HN 0.364 nan 8.290 nan 0.000 0.529 89 V N 0.980 120.915 119.914 0.036 0.000 2.546 89 V HA 0.513 4.634 4.120 0.001 0.000 0.284 89 V C 0.869 177.003 176.094 0.067 0.000 1.050 89 V CA -0.624 61.705 62.300 0.049 0.000 0.981 89 V CB 1.829 33.669 31.823 0.029 0.000 0.990 89 V HN 0.217 nan 8.190 nan 0.000 0.474 90 V N 5.585 125.568 119.914 0.115 0.000 2.406 90 V HA 0.606 4.727 4.120 0.001 0.000 0.272 90 V C 0.298 176.483 176.094 0.153 0.000 1.043 90 V CA 0.160 62.564 62.300 0.173 0.000 0.915 90 V CB 1.139 33.129 31.823 0.279 0.000 0.988 90 V HN 1.102 nan 8.190 nan 0.000 0.466 91 S N 3.407 119.161 115.700 0.091 0.000 2.671 91 S HA 1.025 5.495 4.470 0.001 0.000 0.277 91 S C -0.294 174.320 174.600 0.023 0.000 1.165 91 S CA -0.002 58.180 58.200 -0.029 0.000 0.822 91 S CB 2.378 65.542 63.200 -0.059 0.000 1.150 91 S HN 1.413 nan 8.310 nan 0.000 0.479 92 G N 0.695 109.472 108.800 -0.038 0.000 2.512 92 G HA2 0.327 4.288 3.960 0.001 0.000 0.181 92 G HA3 0.327 4.288 3.960 0.001 0.000 0.181 92 G C -2.275 172.616 174.900 -0.015 0.000 1.173 92 G CA -0.687 44.422 45.100 0.016 0.000 0.988 92 G HN 0.802 nan 8.290 nan 0.000 0.485 93 N N -0.249 118.470 118.700 0.032 0.000 2.260 93 N HA 0.595 5.335 4.740 0.001 0.000 0.293 93 N C -1.658 173.886 175.510 0.057 0.000 1.058 93 N CA -0.406 52.652 53.050 0.012 0.000 0.824 93 N CB 2.657 41.134 38.487 -0.016 0.000 1.551 93 N HN 0.582 nan 8.380 nan 0.000 0.475 94 L N 1.249 122.495 121.223 0.038 0.000 2.307 94 L HA 0.536 4.877 4.340 0.001 0.000 0.284 94 L C -0.407 176.463 176.870 0.001 0.000 1.023 94 L CA -0.010 54.861 54.840 0.051 0.000 0.810 94 L CB 1.393 43.494 42.059 0.070 0.000 1.231 94 L HN 0.444 nan 8.230 nan 0.000 0.423 95 T N 5.288 119.831 114.554 -0.017 0.000 2.749 95 T HA 0.590 4.940 4.350 0.001 0.000 0.287 95 T C -0.178 174.472 174.700 -0.083 0.000 0.970 95 T CA -0.385 61.676 62.100 -0.064 0.000 0.980 95 T CB 0.982 69.801 68.868 -0.082 0.000 0.924 95 T HN 0.573 nan 8.240 nan 0.000 0.456 96 V N 1.920 121.771 119.914 -0.104 0.000 3.096 96 V HA 0.801 4.921 4.120 0.001 0.000 0.319 96 V C -2.813 173.172 176.094 -0.182 0.000 1.103 96 V CA -3.187 59.050 62.300 -0.106 0.000 1.016 96 V CB 1.076 32.865 31.823 -0.057 0.000 1.090 96 V HN 0.463 nan 8.190 nan 0.000 0.449 97 P HA 0.276 nan 4.420 nan 0.000 0.271 97 P C -0.691 176.505 177.300 -0.173 0.000 1.244 97 P CA -0.129 62.855 63.100 -0.193 0.000 0.793 97 P CB 0.122 31.776 31.700 -0.076 0.000 0.984 98 F N -0.230 119.714 119.950 -0.010 0.000 2.440 98 F HA 0.379 4.907 4.527 0.001 0.000 0.323 98 F C 2.002 177.798 175.800 -0.006 0.000 1.192 98 F CA 1.215 59.210 58.000 -0.008 0.000 1.252 98 F CB -0.817 38.178 39.000 -0.008 0.000 1.214 98 F HN 0.637 nan 8.300 nan 0.000 0.578 99 G N 1.057 109.991 108.800 0.223 0.000 2.141 99 G HA2 -0.219 3.742 3.960 0.001 0.000 0.242 99 G HA3 -0.219 3.742 3.960 0.001 0.000 0.242 99 G C -0.225 174.720 174.900 0.074 0.000 0.982 99 G CA -0.424 44.743 45.100 0.112 0.000 0.662 99 G HN 0.345 nan 8.290 nan 0.000 0.527 100 I N 0.880 121.494 120.570 0.074 0.000 2.365 100 I HA 0.371 4.542 4.170 0.001 0.000 0.291 100 I C 0.774 176.916 176.117 0.041 0.000 1.004 100 I CA -1.649 59.678 61.300 0.045 0.000 1.311 100 I CB 1.186 39.204 38.000 0.031 0.000 1.401 100 I HN 0.094 nan 8.210 nan 0.000 0.491 101 L N 7.710 128.952 121.223 0.031 0.000 2.530 101 L HA 0.051 4.392 4.340 0.001 0.000 0.273 101 L C 0.953 177.836 176.870 0.023 0.000 1.141 101 L CA 0.763 55.618 54.840 0.025 0.000 0.905 101 L CB 0.710 42.781 42.059 0.021 0.000 1.202 101 L HN 0.480 nan 8.230 nan 0.000 0.473 102 V N 3.400 123.328 119.914 0.023 0.000 2.667 102 V HA -0.150 3.970 4.120 0.001 0.000 0.252 102 V C 2.034 178.136 176.094 0.014 0.000 1.065 102 V CA 1.773 64.085 62.300 0.020 0.000 1.083 102 V CB -0.036 31.801 31.823 0.024 0.000 0.692 102 V HN 1.065 nan 8.190 nan 0.000 0.468 103 S N -1.460 114.248 115.700 0.013 0.000 2.496 103 S HA 0.071 4.542 4.470 0.001 0.000 0.224 103 S C 0.857 175.462 174.600 0.010 0.000 0.996 103 S CA 0.212 58.417 58.200 0.010 0.000 0.927 103 S CB -0.051 63.154 63.200 0.009 0.000 0.774 103 S HN 0.527 nan 8.310 nan 0.000 0.524 104 K N 2.293 122.700 120.400 0.012 0.000 2.123 104 K HA 0.493 4.813 4.320 0.001 0.000 0.259 104 K C -2.889 173.719 176.600 0.013 0.000 0.960 104 K CA -2.309 53.986 56.287 0.013 0.000 0.872 104 K CB 0.918 33.427 32.500 0.015 0.000 1.079 104 K HN 0.100 nan 8.250 nan 0.000 0.440 105 P HA 0.111 nan 4.420 nan 0.000 0.274 105 P C -0.858 176.453 177.300 0.018 0.000 1.246 105 P CA -0.590 62.518 63.100 0.013 0.000 0.795 105 P CB 0.579 32.287 31.700 0.013 0.000 1.006 106 V N 1.907 121.832 119.914 0.018 0.000 2.370 106 V HA 0.352 4.473 4.120 0.001 0.000 0.279 106 V C 0.602 176.718 176.094 0.037 0.000 1.029 106 V CA -0.492 61.824 62.300 0.027 0.000 0.870 106 V CB 0.683 32.519 31.823 0.022 0.000 0.984 106 V HN 0.443 nan 8.190 nan 0.000 0.451 107 R N 4.337 124.868 120.500 0.052 0.000 2.265 107 R HA 0.648 4.988 4.340 0.001 0.000 0.319 107 R C -1.565 174.794 176.300 0.098 0.000 1.006 107 R CA -0.646 55.495 56.100 0.068 0.000 0.880 107 R CB 0.957 31.295 30.300 0.063 0.000 1.077 107 R HN 0.575 nan 8.270 nan 0.000 0.454 108 L N 3.611 124.912 121.223 0.129 0.000 2.313 108 L HA 0.424 4.764 4.340 0.001 0.000 0.283 108 L C -0.499 176.525 176.870 0.256 0.000 1.013 108 L CA -0.036 54.921 54.840 0.196 0.000 0.816 108 L CB 1.797 43.991 42.059 0.226 0.000 1.236 108 L HN 0.615 nan 8.230 nan 0.000 0.419 109 Q N 2.328 122.254 119.800 0.210 0.000 2.305 109 Q HA 0.511 4.851 4.340 0.001 0.000 0.271 109 Q C -1.620 174.424 176.000 0.073 0.000 1.046 109 Q CA -0.720 55.170 55.803 0.145 0.000 0.798 109 Q CB 2.496 31.288 28.738 0.089 0.000 1.286 109 Q HN 0.408 nan 8.270 nan 0.000 0.435 110 V N 5.509 125.392 119.914 -0.051 0.000 2.387 110 V HA 0.094 4.214 4.120 0.001 0.000 0.260 110 V C 0.325 176.372 176.094 -0.078 0.000 1.054 110 V CA 0.156 62.387 62.300 -0.115 0.000 0.967 110 V CB 0.088 31.735 31.823 -0.294 0.000 1.036 110 V HN 0.973 nan 8.190 nan 0.000 0.481 111 D N 3.898 124.279 120.400 -0.032 0.000 3.452 111 D HA -0.267 4.373 4.640 0.001 0.000 0.164 111 D C 0.765 177.040 176.300 -0.042 0.000 1.074 111 D CA 1.613 55.584 54.000 -0.048 0.000 1.069 111 D CB -0.125 40.633 40.800 -0.071 0.000 0.527 111 D HN 0.769 nan 8.370 nan 0.000 0.558 112 E N 1.101 121.269 120.200 -0.052 0.000 2.609 112 E HA 0.403 4.753 4.350 0.001 0.000 0.208 112 E C 0.682 177.258 176.600 -0.039 0.000 1.013 112 E CA 0.051 56.428 56.400 -0.038 0.000 1.093 112 E CB 0.606 30.282 29.700 -0.040 0.000 1.129 112 E HN 0.332 nan 8.360 nan 0.000 0.450 113 G N 0.660 109.428 108.800 -0.053 0.000 2.543 113 G HA2 0.084 4.044 3.960 0.001 0.000 0.267 113 G HA3 0.084 4.044 3.960 0.001 0.000 0.267 113 G C 0.579 175.448 174.900 -0.051 0.000 1.406 113 G CA -0.335 44.729 45.100 -0.061 0.000 1.048 113 G HN -0.002 nan 8.290 nan 0.000 0.548 114 K N -0.252 120.112 120.400 -0.059 0.000 2.361 114 K HA 0.256 4.576 4.320 0.001 0.000 0.196 114 K C 1.153 177.735 176.600 -0.030 0.000 1.039 114 K CA 0.462 56.728 56.287 -0.034 0.000 1.001 114 K CB 0.443 32.925 32.500 -0.030 0.000 0.795 114 K HN 0.331 nan 8.250 nan 0.000 0.495 115 A N 2.156 124.913 122.820 -0.104 0.000 2.666 115 A HA 0.251 4.572 4.320 0.001 0.000 0.301 115 A C -0.335 177.290 177.584 0.068 0.000 1.470 115 A CA -0.140 51.801 52.037 -0.159 0.000 1.159 115 A CB -0.202 18.421 19.000 -0.627 0.000 1.116 115 A HN -0.022 nan 8.150 nan 0.000 0.548 116 V N 4.818 124.872 119.914 0.234 0.000 2.409 116 V HA 0.395 4.516 4.120 0.001 0.000 0.291 116 V C -0.081 176.178 176.094 0.275 0.000 1.020 116 V CA -0.285 62.169 62.300 0.257 0.000 0.848 116 V CB 1.473 33.372 31.823 0.126 0.000 0.990 116 V HN 0.743 nan 8.190 nan 0.000 0.430 117 I N 3.756 124.467 120.570 0.235 0.000 2.441 117 I HA 0.476 4.647 4.170 0.001 0.000 0.295 117 I C -0.104 176.042 176.117 0.047 0.000 0.994 117 I CA -0.394 60.940 61.300 0.058 0.000 1.144 117 I CB 2.096 40.010 38.000 -0.144 0.000 1.314 117 I HN 0.622 nan 8.210 nan 0.000 0.445 118 E N 4.188 124.400 120.200 0.020 0.000 2.145 118 E HA 0.415 4.765 4.350 0.001 0.000 0.262 118 E C -0.989 175.606 176.600 -0.009 0.000 0.883 118 E CA -0.216 56.194 56.400 0.016 0.000 0.748 118 E CB 1.861 31.575 29.700 0.023 0.000 1.140 118 E HN 0.579 nan 8.360 nan 0.000 0.417 119 T N 1.411 115.957 114.554 -0.013 0.000 2.716 119 T HA 0.853 5.203 4.350 0.001 0.000 0.286 119 T C -0.561 174.130 174.700 -0.015 0.000 1.052 119 T CA -0.328 61.755 62.100 -0.028 0.000 1.024 119 T CB 1.642 70.474 68.868 -0.060 0.000 1.349 119 T HN 0.471 nan 8.240 nan 0.000 0.525 120 G N 0.280 109.068 108.800 -0.020 0.000 2.694 120 G HA2 0.647 4.607 3.960 0.001 0.000 0.290 120 G HA3 0.647 4.607 3.960 0.001 0.000 0.290 120 G C -1.053 173.840 174.900 -0.013 0.000 1.386 120 G CA -0.928 44.166 45.100 -0.010 0.000 0.872 120 G HN 0.875 nan 8.290 nan 0.000 0.475 121 I N 0.825 121.391 120.570 -0.006 0.000 2.618 121 I HA 0.100 4.271 4.170 0.001 0.000 0.284 121 I C 1.801 177.914 176.117 -0.006 0.000 1.146 121 I CA -0.042 61.255 61.300 -0.005 0.000 1.425 121 I CB 1.362 39.365 38.000 0.005 0.000 1.383 121 I HN 0.680 nan 8.210 nan 0.000 0.562 122 R N 3.382 123.875 120.500 -0.011 0.000 2.075 122 R HA 0.062 4.402 4.340 0.001 0.000 0.220 122 R C 0.596 176.894 176.300 -0.003 0.000 1.118 122 R CA 0.989 57.082 56.100 -0.011 0.000 0.986 122 R CB 0.429 30.717 30.300 -0.020 0.000 0.884 122 R HN 0.760 nan 8.270 nan 0.000 0.439 123 T N -1.759 112.796 114.554 0.002 0.000 2.749 123 T HA 0.431 4.781 4.350 0.001 0.000 0.310 123 T C -1.811 172.905 174.700 0.027 0.000 1.496 123 T CA -0.823 61.286 62.100 0.014 0.000 1.006 123 T CB 1.226 70.100 68.868 0.009 0.000 1.457 123 T HN 0.227 nan 8.240 nan 0.000 0.497 124 c N 2.341 120.976 118.600 0.057 0.000 2.561 124 c HA 0.950 5.521 4.570 0.001 0.000 0.319 124 c C 0.145 174.305 174.090 0.118 0.000 1.198 124 c CA -0.697 55.694 56.329 0.103 0.000 1.665 124 c CB 0.600 43.236 42.510 0.209 0.000 2.258 124 c HN 0.845 nan 8.230 nan 0.000 0.493 125 V N -0.175 119.813 119.914 0.124 0.000 3.155 125 V HA 0.642 4.762 4.120 0.001 0.000 0.313 125 V C -2.434 173.788 176.094 0.212 0.000 1.162 125 V CA -1.893 60.474 62.300 0.111 0.000 1.048 125 V CB 0.799 32.646 31.823 0.039 0.000 1.092 125 V HN 0.531 nan 8.190 nan 0.000 0.447 126 P HA -0.095 nan 4.420 nan 0.000 0.217 126 P C 1.390 178.818 177.300 0.213 0.000 1.148 126 P CA 2.291 65.535 63.100 0.240 0.000 0.828 126 P CB 0.010 31.777 31.700 0.112 0.000 0.783 127 A N -1.506 121.346 122.820 0.053 0.000 2.119 127 A HA 0.403 4.723 4.320 0.001 0.000 0.217 127 A C 1.245 178.686 177.584 -0.238 0.000 1.153 127 A CA 1.419 53.423 52.037 -0.055 0.000 0.692 127 A CB -0.761 18.206 19.000 -0.056 0.000 0.799 127 A HN 0.367 nan 8.150 nan 0.000 0.458 128 G N -2.742 105.840 108.800 -0.363 0.000 2.340 128 G HA2 0.195 4.155 3.960 0.001 0.000 0.282 128 G HA3 0.195 4.155 3.960 0.001 0.000 0.282 128 G C -0.914 173.777 174.900 -0.348 0.000 1.312 128 G CA -0.339 44.315 45.100 -0.743 0.000 0.942 128 G HN 0.493 nan 8.290 nan 0.000 0.495 129 c N 1.051 119.479 118.600 -0.288 0.000 2.330 129 c HA 0.660 5.230 4.570 0.001 0.000 0.344 129 c C 0.516 174.561 174.090 -0.074 0.000 1.273 129 c CA -0.667 55.604 56.329 -0.097 0.000 1.879 129 c CB -0.298 42.186 42.510 -0.043 0.000 2.376 129 c HN 0.489 nan 8.230 nan 0.000 0.534 130 I N 4.382 124.928 120.570 -0.041 0.000 2.315 130 I HA 0.295 4.465 4.170 0.001 0.000 0.291 130 I C -0.028 176.072 176.117 -0.028 0.000 1.006 130 I CA -0.108 61.170 61.300 -0.037 0.000 1.265 130 I CB 0.895 38.876 38.000 -0.033 0.000 1.387 130 I HN 0.306 nan 8.210 nan 0.000 0.475 131 V N 8.935 128.833 119.914 -0.027 0.000 2.313 131 V HA 0.311 4.432 4.120 0.001 0.000 0.278 131 V C -2.257 173.812 176.094 -0.041 0.000 1.017 131 V CA -1.727 60.556 62.300 -0.027 0.000 0.823 131 V CB 1.521 33.335 31.823 -0.015 0.000 1.010 131 V HN 0.571 nan 8.190 nan 0.000 0.443 132 P HA 0.448 nan 4.420 nan 0.000 0.275 132 P C -0.730 176.488 177.300 -0.137 0.000 1.227 132 P CA -0.086 62.964 63.100 -0.084 0.000 0.781 132 P CB 0.622 32.278 31.700 -0.074 0.000 0.906 133 I N -0.156 120.286 120.570 -0.213 0.000 2.569 133 I HA 0.623 4.793 4.170 0.001 0.000 0.290 133 I C -1.020 174.768 176.117 -0.549 0.000 1.088 133 I CA -1.224 59.825 61.300 -0.419 0.000 1.047 133 I CB 2.372 40.060 38.000 -0.521 0.000 1.237 133 I HN -0.080 nan 8.210 nan 0.000 0.421 134 V N 5.571 125.151 119.914 -0.556 0.000 2.540 134 V HA 0.509 4.629 4.120 0.001 0.000 0.302 134 V C -0.667 175.115 176.094 -0.519 0.000 1.035 134 V CA -0.416 61.603 62.300 -0.468 0.000 0.873 134 V CB 1.753 33.450 31.823 -0.210 0.000 0.992 134 V HN 0.537 nan 8.190 nan 0.000 0.428 135 F N 2.872 122.790 119.950 -0.054 0.000 2.411 135 F HA 0.480 5.007 4.527 0.001 0.000 0.352 135 F C 0.576 176.391 175.800 0.024 0.000 1.123 135 F CA -0.950 57.020 58.000 -0.050 0.000 1.044 135 F CB 1.349 40.373 39.000 0.040 0.000 1.135 135 F HN 0.685 nan 8.300 nan 0.000 0.461 136 D N 2.063 122.597 120.400 0.223 0.000 2.398 136 D HA 0.129 4.770 4.640 0.001 0.000 0.247 136 D C 0.885 177.291 176.300 0.177 0.000 1.227 136 D CA -0.624 53.473 54.000 0.161 0.000 0.980 136 D CB 0.790 41.661 40.800 0.118 0.000 1.106 136 D HN 0.230 nan 8.370 nan 0.000 0.493 137 K N 0.567 121.036 120.400 0.115 0.000 2.113 137 K HA -0.193 4.128 4.320 0.001 0.000 0.208 137 K C 1.518 178.165 176.600 0.078 0.000 1.047 137 K CA 1.412 57.751 56.287 0.087 0.000 0.928 137 K CB -0.716 31.818 32.500 0.056 0.000 0.716 137 K HN 0.513 nan 8.250 nan 0.000 0.446 138 N N -0.181 118.571 118.700 0.087 0.000 2.188 138 N HA -0.149 4.591 4.740 0.001 0.000 0.184 138 N C 1.826 177.365 175.510 0.049 0.000 1.018 138 N CA 0.693 53.777 53.050 0.057 0.000 0.858 138 N CB -0.186 38.337 38.487 0.061 0.000 0.989 138 N HN 0.148 nan 8.380 nan 0.000 0.426 139 Y N 1.067 121.373 120.300 0.009 0.000 2.263 139 Y HA -0.067 4.483 4.550 0.001 0.000 0.292 139 Y C 2.097 177.912 175.900 -0.141 0.000 1.130 139 Y CA 0.739 58.820 58.100 -0.031 0.000 1.179 139 Y CB -0.182 38.328 38.460 0.082 0.000 0.998 139 Y HN -0.165 nan 8.280 nan 0.000 0.532 140 V N -0.096 119.889 119.914 0.118 0.000 2.332 140 V HA -0.373 3.747 4.120 0.001 0.000 0.248 140 V C 2.552 178.610 176.094 -0.060 0.000 1.055 140 V CA 1.888 64.204 62.300 0.025 0.000 1.038 140 V CB -1.421 30.474 31.823 0.120 0.000 0.651 140 V HN 0.520 nan 8.190 nan 0.000 0.450 141 A N -0.295 122.498 122.820 -0.046 0.000 1.972 141 A HA -0.083 4.237 4.320 0.001 0.000 0.219 141 A C 2.381 179.881 177.584 -0.139 0.000 1.169 141 A CA 1.991 53.986 52.037 -0.069 0.000 0.635 141 A CB -0.631 18.342 19.000 -0.044 0.000 0.810 141 A HN 0.579 nan 8.150 nan 0.000 0.446 142 A N -0.793 121.897 122.820 -0.217 0.000 1.929 142 A HA 0.077 4.397 4.320 0.001 0.000 0.216 142 A C 1.946 179.317 177.584 -0.356 0.000 1.176 142 A CA 1.439 53.296 52.037 -0.299 0.000 0.628 142 A CB -0.439 18.299 19.000 -0.438 0.000 0.816 142 A HN 0.372 nan 8.150 nan 0.000 0.444 143 L N 0.042 120.985 121.223 -0.466 0.000 2.083 143 L HA -0.099 4.241 4.340 0.001 0.000 0.209 143 L C 2.529 179.073 176.870 -0.543 0.000 1.083 143 L CA 1.662 56.090 54.840 -0.687 0.000 0.752 143 L CB -0.970 40.401 42.059 -1.146 0.000 0.899 143 L HN 0.381 nan 8.230 nan 0.000 0.433 144 R N -1.189 119.147 120.500 -0.273 0.000 2.115 144 R HA -0.011 4.330 4.340 0.001 0.000 0.230 144 R C 1.910 178.162 176.300 -0.081 0.000 1.111 144 R CA 1.118 57.172 56.100 -0.077 0.000 0.976 144 R CB -0.283 30.009 30.300 -0.013 0.000 0.870 144 R HN 0.330 nan 8.270 nan 0.000 0.445 145 A N 0.664 123.414 122.820 -0.117 0.000 2.267 145 A HA 0.237 4.557 4.320 0.001 0.000 0.213 145 A C 1.028 178.558 177.584 -0.089 0.000 1.192 145 A CA 0.269 52.254 52.037 -0.087 0.000 0.851 145 A CB 0.232 19.180 19.000 -0.085 0.000 0.881 145 A HN 0.304 nan 8.150 nan 0.000 0.494 146 G N -1.072 107.651 108.800 -0.128 0.000 2.528 146 G HA2 0.445 4.406 3.960 0.001 0.000 0.289 146 G HA3 0.445 4.406 3.960 0.001 0.000 0.289 146 G C 0.408 175.287 174.900 -0.036 0.000 1.192 146 G CA -0.314 44.724 45.100 -0.103 0.000 0.921 146 G HN 0.223 nan 8.290 nan 0.000 0.512 147 K N -1.526 118.886 120.400 0.021 0.000 2.306 147 K HA 0.165 4.485 4.320 0.001 0.000 0.200 147 K C 0.298 177.031 176.600 0.223 0.000 1.083 147 K CA 0.378 56.741 56.287 0.128 0.000 0.959 147 K CB 0.382 32.968 32.500 0.144 0.000 0.994 147 K HN 0.561 nan 8.250 nan 0.000 0.492 148 H N -0.221 118.817 119.070 -0.053 0.000 2.637 148 H HA 0.234 4.791 4.556 0.001 0.000 0.363 148 H C -1.548 173.787 175.328 0.012 0.000 1.131 148 H CA -1.111 54.925 56.048 -0.021 0.000 1.183 148 H CB 2.334 32.015 29.762 -0.136 0.000 1.637 148 H HN -0.115 nan 8.280 nan 0.000 0.531 149 L N 3.861 125.194 121.223 0.183 0.000 2.272 149 L HA 0.244 4.584 4.340 0.001 0.000 0.284 149 L C -0.255 176.759 176.870 0.240 0.000 1.045 149 L CA -0.310 54.630 54.840 0.167 0.000 0.842 149 L CB 0.046 42.200 42.059 0.158 0.000 1.224 149 L HN 0.410 nan 8.230 nan 0.000 0.430 150 K N 4.790 125.314 120.400 0.206 0.000 2.270 150 K HA 0.450 4.770 4.320 0.001 0.000 0.276 150 K C -1.055 175.656 176.600 0.185 0.000 1.023 150 K CA -0.662 55.756 56.287 0.219 0.000 0.955 150 K CB 0.977 33.566 32.500 0.148 0.000 0.975 150 K HN 0.346 nan 8.250 nan 0.000 0.471 151 L N 1.763 123.091 121.223 0.175 0.000 2.346 151 L HA 0.573 4.913 4.340 0.001 0.000 0.274 151 L C -0.300 176.629 176.870 0.098 0.000 1.007 151 L CA -0.705 54.209 54.840 0.125 0.000 0.818 151 L CB 1.318 43.436 42.059 0.097 0.000 1.284 151 L HN 0.758 nan 8.230 nan 0.000 0.424 152 A N 5.381 128.248 122.820 0.079 0.000 2.359 152 A HA 0.936 5.257 4.320 0.001 0.000 0.303 152 A C -0.515 177.098 177.584 0.047 0.000 1.066 152 A CA -0.468 51.605 52.037 0.061 0.000 0.730 152 A CB 1.620 20.656 19.000 0.060 0.000 1.211 152 A HN 0.769 nan 8.150 nan 0.000 0.439 153 M N 0.068 119.691 119.600 0.038 0.000 2.843 153 M HA 0.715 5.195 4.480 0.001 0.000 0.273 153 M C -1.207 175.109 176.300 0.027 0.000 1.286 153 M CA -0.550 54.768 55.300 0.030 0.000 0.807 153 M CB 1.754 34.369 32.600 0.025 0.000 1.684 153 M HN 0.327 nan 8.290 nan 0.000 0.458 154 T N 1.793 116.361 114.554 0.024 0.000 2.797 154 T HA 0.648 4.998 4.350 0.001 0.000 0.279 154 T C -0.163 174.551 174.700 0.023 0.000 0.991 154 T CA -0.524 61.589 62.100 0.023 0.000 0.979 154 T CB 1.171 70.051 68.868 0.021 0.000 0.943 154 T HN 0.495 nan 8.240 nan 0.000 0.444 155 I N 2.321 122.905 120.570 0.023 0.000 2.441 155 I HA 0.354 4.525 4.170 0.001 0.000 0.287 155 I C 0.904 177.035 176.117 0.024 0.000 1.049 155 I CA -0.689 60.626 61.300 0.025 0.000 1.381 155 I CB 0.838 38.853 38.000 0.024 0.000 1.409 155 I HN 0.689 nan 8.210 nan 0.000 0.523 156 A N 6.339 129.175 122.820 0.027 0.000 2.906 156 A HA 0.644 4.965 4.320 0.001 0.000 0.289 156 A C 0.235 177.831 177.584 0.020 0.000 1.675 156 A CA -0.010 52.041 52.037 0.023 0.000 1.372 156 A CB -0.638 18.378 19.000 0.026 0.000 1.091 156 A HN 0.830 nan 8.150 nan 0.000 0.579 157 A N 3.033 125.863 122.820 0.017 0.000 2.594 157 A HA 0.819 5.140 4.320 0.001 0.000 0.291 157 A C -3.164 174.427 177.584 0.012 0.000 1.105 157 A CA -1.620 50.425 52.037 0.014 0.000 0.694 157 A CB 0.740 19.749 19.000 0.016 0.000 1.291 157 A HN 0.372 nan 8.150 nan 0.000 0.410 158 P HA 0.338 nan 4.420 nan 0.000 0.262 158 P C 1.010 178.315 177.300 0.009 0.000 1.199 158 P CA 2.116 65.221 63.100 0.008 0.000 0.763 158 P CB 0.551 32.255 31.700 0.007 0.000 0.790 159 G N 2.643 111.449 108.800 0.009 0.000 2.234 159 G HA2 -0.272 3.689 3.960 0.001 0.000 0.235 159 G HA3 -0.272 3.689 3.960 0.001 0.000 0.235 159 G C 0.062 174.969 174.900 0.011 0.000 0.997 159 G CA 0.036 45.142 45.100 0.010 0.000 0.623 159 G HN 0.562 nan 8.290 nan 0.000 0.514 160 E N 0.112 120.319 120.200 0.012 0.000 2.291 160 E HA -0.146 4.204 4.350 0.001 0.000 0.181 160 E C -2.276 174.333 176.600 0.016 0.000 1.480 160 E CA 0.571 56.980 56.400 0.014 0.000 0.674 160 E CB -0.987 28.721 29.700 0.014 0.000 1.108 160 E HN 0.577 nan 8.360 nan 0.000 0.357 161 P HA 0.186 nan 4.420 nan 0.000 0.274 161 P C -2.394 174.918 177.300 0.020 0.000 1.231 161 P CA -1.265 61.845 63.100 0.017 0.000 0.790 161 P CB 0.326 32.036 31.700 0.017 0.000 0.951 162 P HA 0.214 nan 4.420 nan 0.000 0.277 162 P C -1.132 176.184 177.300 0.026 0.000 1.240 162 P CA -0.270 62.845 63.100 0.025 0.000 0.798 162 P CB 0.638 32.353 31.700 0.026 0.000 0.979 163 L N 3.374 124.614 121.223 0.029 0.000 2.318 163 L HA 0.425 4.766 4.340 0.001 0.000 0.277 163 L C 0.312 177.206 176.870 0.040 0.000 1.008 163 L CA 0.174 55.032 54.840 0.030 0.000 0.846 163 L CB 0.283 42.355 42.059 0.022 0.000 1.220 163 L HN 0.172 nan 8.230 nan 0.000 0.423 164 N N 1.566 120.295 118.700 0.049 0.000 2.159 164 N HA 0.059 4.799 4.740 0.001 0.000 0.217 164 N C 0.145 175.714 175.510 0.099 0.000 1.223 164 N CA 0.352 53.443 53.050 0.067 0.000 0.896 164 N CB 0.559 39.080 38.487 0.057 0.000 1.064 164 N HN 0.705 nan 8.380 nan 0.000 0.518 165 D N -0.283 120.174 120.400 0.095 0.000 2.328 165 D HA 0.049 4.689 4.640 0.001 0.000 0.221 165 D C 0.236 176.632 176.300 0.160 0.000 1.072 165 D CA -0.129 53.959 54.000 0.147 0.000 0.850 165 D CB 0.152 41.018 40.800 0.110 0.000 0.922 165 D HN -0.065 nan 8.370 nan 0.000 0.516 166 L N 0.974 122.242 121.223 0.076 0.000 2.357 166 L HA 0.534 4.875 4.340 0.001 0.000 0.273 166 L C -0.234 176.688 176.870 0.086 0.000 1.080 166 L CA -0.753 54.042 54.840 -0.075 0.000 0.803 166 L CB 0.657 42.670 42.059 -0.077 0.000 1.174 166 L HN 0.094 nan 8.230 nan 0.000 0.443 167 F N 0.192 120.182 119.950 0.067 0.000 2.741 167 F HA 0.789 5.317 4.527 0.001 0.000 0.313 167 F C -1.217 174.606 175.800 0.038 0.000 1.153 167 F CA -1.343 56.708 58.000 0.084 0.000 0.931 167 F CB 1.132 40.233 39.000 0.168 0.000 1.335 167 F HN 0.007 nan 8.300 nan 0.000 0.460 168 V N 1.733 121.830 119.914 0.305 0.000 2.448 168 V HA 0.382 4.503 4.120 0.001 0.000 0.295 168 V C -0.599 175.614 176.094 0.198 0.000 1.025 168 V CA -0.757 61.663 62.300 0.199 0.000 0.859 168 V CB 1.536 33.488 31.823 0.214 0.000 0.988 168 V HN 0.782 nan 8.190 nan 0.000 0.431 169 Q N 3.777 123.637 119.800 0.101 0.000 2.304 169 Q HA 0.377 4.717 4.340 0.001 0.000 0.260 169 Q C 0.266 176.411 176.000 0.243 0.000 0.965 169 Q CA -0.138 55.642 55.803 -0.038 0.000 0.898 169 Q CB 1.346 30.040 28.738 -0.072 0.000 1.196 169 Q HN 0.648 nan 8.270 nan 0.000 0.402 170 L N 1.499 122.851 121.223 0.216 0.000 2.667 170 L HA 0.117 4.458 4.340 0.001 0.000 0.232 170 L C 0.728 177.793 176.870 0.325 0.000 1.138 170 L CA -0.210 54.842 54.840 0.354 0.000 0.921 170 L CB -0.021 42.079 42.059 0.068 0.000 1.180 170 L HN 0.654 nan 8.230 nan 0.000 0.487 171 N N 1.518 120.388 118.700 0.283 0.000 2.429 171 N HA 0.007 4.747 4.740 0.001 0.000 0.271 171 N C 1.020 176.729 175.510 0.333 0.000 1.272 171 N CA 1.275 54.463 53.050 0.230 0.000 0.921 171 N CB 0.822 39.401 38.487 0.153 0.000 1.128 171 N HN 0.391 nan 8.380 nan 0.000 0.481 172 G N 3.966 112.905 108.800 0.231 0.000 2.176 172 G HA2 -0.314 3.646 3.960 0.001 0.000 0.232 172 G HA3 -0.314 3.646 3.960 0.001 0.000 0.232 172 G C 0.564 175.492 174.900 0.047 0.000 0.986 172 G CA 0.202 45.429 45.100 0.212 0.000 0.643 172 G HN 0.606 nan 8.290 nan 0.000 0.522 173 F N 2.372 122.163 119.950 -0.266 0.000 2.091 173 F HA -0.068 4.460 4.527 0.001 0.000 0.299 173 F C 2.745 178.305 175.800 -0.400 0.000 1.103 173 F CA 2.959 60.566 58.000 -0.656 0.000 1.228 173 F CB -0.262 38.365 39.000 -0.621 0.000 0.984 173 F HN 0.346 nan 8.300 nan 0.000 0.477 174 S N 0.283 115.994 115.700 0.018 0.000 2.368 174 S HA -0.216 4.255 4.470 0.001 0.000 0.225 174 S C 1.958 176.462 174.600 -0.161 0.000 1.030 174 S CA 1.708 59.890 58.200 -0.030 0.000 0.999 174 S CB -0.596 62.616 63.200 0.020 0.000 0.844 174 S HN 0.499 nan 8.310 nan 0.000 0.459 175 N N 1.848 120.460 118.700 -0.146 0.000 2.188 175 N HA 0.079 4.820 4.740 0.001 0.000 0.184 175 N C 1.931 177.097 175.510 -0.573 0.000 1.018 175 N CA 1.321 54.235 53.050 -0.228 0.000 0.858 175 N CB -0.896 37.578 38.487 -0.023 0.000 0.989 175 N HN 0.587 nan 8.380 nan 0.000 0.426 176 A N 0.752 123.249 122.820 -0.537 0.000 1.930 176 A HA -0.053 4.267 4.320 0.001 0.000 0.217 176 A C 2.177 179.432 177.584 -0.549 0.000 1.175 176 A CA 0.806 52.462 52.037 -0.635 0.000 0.627 176 A CB -0.559 18.242 19.000 -0.332 0.000 0.815 176 A HN 0.209 nan 8.150 nan 0.000 0.443 177 L N 0.389 121.278 121.223 -0.556 0.000 2.093 177 L HA -0.104 4.237 4.340 0.001 0.000 0.208 177 L C 1.742 178.442 176.870 -0.284 0.000 1.085 177 L CA 1.934 56.510 54.840 -0.440 0.000 0.755 177 L CB -0.859 40.924 42.059 -0.459 0.000 0.904 177 L HN 0.304 nan 8.230 nan 0.000 0.435 178 N N -0.101 118.435 118.700 -0.273 0.000 2.104 178 N HA -0.225 4.516 4.740 0.001 0.000 0.190 178 N C 1.993 177.375 175.510 -0.213 0.000 1.024 178 N CA 1.242 54.170 53.050 -0.203 0.000 0.853 178 N CB -0.348 38.032 38.487 -0.178 0.000 1.008 178 N HN 0.233 nan 8.380 nan 0.000 0.424 179 R N 0.727 121.030 120.500 -0.329 0.000 2.092 179 R HA 0.064 4.405 4.340 0.001 0.000 0.231 179 R C 1.828 178.025 176.300 -0.171 0.000 1.119 179 R CA 0.769 56.703 56.100 -0.277 0.000 0.970 179 R CB -0.845 29.167 30.300 -0.479 0.000 0.864 179 R HN 0.089 nan 8.270 nan 0.000 0.440 180 L N 0.270 121.381 121.223 -0.187 0.000 2.083 180 L HA -0.062 4.278 4.340 0.001 0.000 0.209 180 L C 2.120 178.942 176.870 -0.079 0.000 1.083 180 L CA 1.589 56.360 54.840 -0.115 0.000 0.752 180 L CB -0.451 41.532 42.059 -0.127 0.000 0.899 180 L HN 0.233 nan 8.230 nan 0.000 0.433 181 I N -1.233 119.282 120.570 -0.091 0.000 2.252 181 I HA -0.282 3.889 4.170 0.001 0.000 0.245 181 I C 2.503 178.592 176.117 -0.048 0.000 1.102 181 I CA 1.168 62.432 61.300 -0.060 0.000 1.385 181 I CB -0.525 37.438 38.000 -0.062 0.000 1.064 181 I HN 0.216 nan 8.210 nan 0.000 0.414 182 A N 0.606 123.391 122.820 -0.059 0.000 1.969 182 A HA -0.096 4.224 4.320 0.001 0.000 0.218 182 A C 2.259 179.826 177.584 -0.027 0.000 1.169 182 A CA 1.251 53.264 52.037 -0.041 0.000 0.635 182 A CB -0.701 18.272 19.000 -0.045 0.000 0.810 182 A HN 0.390 nan 8.150 nan 0.000 0.445 183 L N -0.993 120.212 121.223 -0.031 0.000 2.217 183 L HA -0.144 4.196 4.340 0.001 0.000 0.211 183 L C 2.763 179.629 176.870 -0.008 0.000 1.107 183 L CA 0.826 55.656 54.840 -0.015 0.000 0.783 183 L CB -0.318 41.732 42.059 -0.015 0.000 0.919 183 L HN 0.466 nan 8.230 nan 0.000 0.442 184 Q N 0.096 119.889 119.800 -0.011 0.000 2.119 184 Q HA -0.200 4.140 4.340 0.001 0.000 0.201 184 Q C 2.076 178.074 176.000 -0.003 0.000 0.972 184 Q CA 1.318 57.119 55.803 -0.004 0.000 0.847 184 Q CB 0.112 28.846 28.738 -0.006 0.000 0.903 184 Q HN 0.469 nan 8.270 nan 0.000 0.433 185 K N 0.375 120.771 120.400 -0.007 0.000 2.217 185 K HA -0.051 4.270 4.320 0.001 0.000 0.202 185 K C 0.686 177.284 176.600 -0.002 0.000 1.051 185 K CA 0.527 56.810 56.287 -0.005 0.000 0.952 185 K CB 0.127 32.622 32.500 -0.008 0.000 0.736 185 K HN 0.237 nan 8.250 nan 0.000 0.453 186 E N 0.000 120.199 120.200 -0.002 0.000 2.725 186 E HA 0.000 4.350 4.350 0.001 0.000 0.291 186 E CA 0.000 56.401 56.400 0.001 0.000 0.976 186 E CB 0.000 29.701 29.700 0.001 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440