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 1c6v_1_D DATA FIRST_RESID 55 DATA SEQUENCE NSDLGTWQMD CTHLEGKIVI VAVHVASGFI EAEVIPQETG RQTALFLLKL DATA SEQUENCE AGRWPITHLH TDNGANFASQ EVKMVAWWAG IEHTFGXXXX XXXXXXXEAM DATA SEQUENCE NHHLKNQIDR IREQANSVET IVLMAVHCMN HKRRGGIGDM TPAERLINMI DATA SEQUENCE TTE 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 55 N HA 0.000 nan 4.740 nan 0.000 0.220 55 N C 0.000 175.485 175.510 -0.042 0.000 1.280 55 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 55 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 56 S N -0.348 115.310 115.700 -0.070 0.000 2.448 56 S HA 0.876 5.346 4.470 -0.000 0.000 0.271 56 S C -0.188 174.391 174.600 -0.035 0.000 1.145 56 S CA 0.020 58.176 58.200 -0.073 0.000 1.022 56 S CB 0.792 63.910 63.200 -0.136 0.000 1.202 56 S HN 1.014 nan 8.310 nan 0.000 0.479 57 D N -1.623 118.769 120.400 -0.013 0.000 2.865 57 D HA 0.179 4.819 4.640 -0.000 0.000 0.343 57 D C -0.051 176.323 176.300 0.123 0.000 1.372 57 D CA -0.568 53.455 54.000 0.038 0.000 0.862 57 D CB 0.098 40.934 40.800 0.060 0.000 1.425 57 D HN 0.352 nan 8.370 nan 0.000 0.501 58 L N -0.957 120.353 121.223 0.145 0.000 2.610 58 L HA 0.453 4.792 4.340 -0.000 0.000 0.232 58 L C 1.058 178.040 176.870 0.186 0.000 1.149 58 L CA 1.369 56.331 54.840 0.204 0.000 0.872 58 L CB -0.246 41.877 42.059 0.106 0.000 0.992 58 L HN 0.342 nan 8.230 nan 0.000 0.447 59 G N -0.349 108.574 108.800 0.205 0.000 2.724 59 G HA2 0.066 4.026 3.960 -0.000 0.000 0.205 59 G HA3 0.066 4.026 3.960 -0.000 0.000 0.205 59 G C 0.483 175.607 174.900 0.374 0.000 1.112 59 G CA 0.169 45.416 45.100 0.244 0.000 0.793 59 G HN 0.326 nan 8.290 nan 0.000 0.526 60 T N 1.321 116.046 114.554 0.286 0.000 2.901 60 T HA 0.353 4.703 4.350 -0.000 0.000 0.301 60 T C -0.937 173.959 174.700 0.325 0.000 1.012 60 T CA 0.246 62.474 62.100 0.212 0.000 1.135 60 T CB 1.009 69.816 68.868 -0.102 0.000 0.936 60 T HN 0.247 nan 8.240 nan 0.000 0.539 61 W N 0.771 122.116 121.300 0.074 0.000 3.040 61 W HA 0.574 5.234 4.660 -0.000 0.000 0.344 61 W C -0.183 176.394 176.519 0.096 0.000 1.201 61 W CA -0.737 56.671 57.345 0.105 0.000 1.119 61 W CB 1.483 31.012 29.460 0.115 0.000 1.478 61 W HN 0.468 nan 8.180 nan 0.000 0.586 62 Q N 1.103 121.130 119.800 0.379 0.000 2.511 62 Q HA 0.771 5.110 4.340 -0.000 0.000 0.289 62 Q C -0.873 175.297 176.000 0.283 0.000 1.021 62 Q CA -1.153 54.810 55.803 0.267 0.000 0.785 62 Q CB 3.340 32.139 28.738 0.102 0.000 1.472 62 Q HN 0.579 nan 8.270 nan 0.000 0.411 63 M N -1.117 118.628 119.600 0.241 0.000 2.773 63 M HA 0.765 5.245 4.480 -0.000 0.000 0.270 63 M C -1.923 174.471 176.300 0.157 0.000 1.238 63 M CA -0.762 54.671 55.300 0.221 0.000 0.832 63 M CB 2.610 35.383 32.600 0.289 0.000 1.672 63 M HN 0.460 nan 8.290 nan 0.000 0.480 64 D N -0.591 119.878 120.400 0.114 0.000 2.725 64 D HA 0.636 5.276 4.640 -0.000 0.000 0.292 64 D C -2.060 174.257 176.300 0.029 0.000 1.288 64 D CA -0.154 53.890 54.000 0.073 0.000 0.784 64 D CB 2.331 43.167 40.800 0.059 0.000 1.308 64 D HN 0.941 nan 8.370 nan 0.000 0.429 65 C N 1.534 120.837 119.300 0.006 0.000 2.407 65 C HA 0.763 5.222 4.460 -0.000 0.000 0.328 65 C C 0.067 175.028 174.990 -0.048 0.000 1.137 65 C CA -0.815 58.173 59.018 -0.051 0.000 1.390 65 C CB -0.058 27.639 27.740 -0.073 0.000 1.989 65 C HN 0.559 nan 8.230 nan 0.000 0.432 66 T N -0.670 113.852 114.554 -0.053 0.000 2.952 66 T HA 0.633 4.983 4.350 -0.000 0.000 0.286 66 T C -0.446 174.216 174.700 -0.065 0.000 1.024 66 T CA -0.337 61.761 62.100 -0.004 0.000 1.029 66 T CB 0.863 69.743 68.868 0.020 0.000 1.094 66 T HN 0.659 nan 8.240 nan 0.000 0.515 67 H N -0.030 119.026 119.070 -0.023 0.000 2.509 67 H HA 0.680 5.236 4.556 -0.000 0.000 0.359 67 H C -0.432 174.880 175.328 -0.026 0.000 1.253 67 H CA -0.924 55.109 56.048 -0.024 0.000 1.373 67 H CB 0.787 30.537 29.762 -0.020 0.000 1.555 67 H HN 0.370 nan 8.280 nan 0.000 0.586 68 L N 2.056 123.329 121.223 0.083 0.000 2.620 68 L HA 0.164 4.504 4.340 -0.000 0.000 0.261 68 L C -0.726 176.167 176.870 0.039 0.000 0.978 68 L CA -0.286 54.575 54.840 0.036 0.000 0.897 68 L CB 0.189 42.248 42.059 0.001 0.000 1.207 68 L HN 0.919 nan 8.230 nan 0.000 0.425 69 E N 3.543 123.765 120.200 0.037 0.000 2.222 69 E HA -0.219 4.131 4.350 -0.000 0.000 0.189 69 E C 1.212 177.834 176.600 0.037 0.000 1.415 69 E CA 0.942 57.357 56.400 0.026 0.000 0.689 69 E CB -0.941 28.767 29.700 0.014 0.000 1.107 69 E HN 1.160 nan 8.360 nan 0.000 0.350 70 G N -0.052 108.784 108.800 0.059 0.000 3.909 70 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.218 70 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.218 70 G C 0.346 175.330 174.900 0.139 0.000 1.404 70 G CA 0.400 45.545 45.100 0.075 0.000 0.905 70 G HN 0.224 nan 8.290 nan 0.000 0.589 71 K N 1.363 121.808 120.400 0.074 0.000 2.336 71 K HA 0.482 4.802 4.320 -0.000 0.000 0.262 71 K C 0.711 177.295 176.600 -0.026 0.000 0.992 71 K CA 0.078 56.383 56.287 0.030 0.000 0.927 71 K CB 0.374 32.871 32.500 -0.005 0.000 0.956 71 K HN 0.577 nan 8.250 nan 0.000 0.495 72 I N 0.617 121.092 120.570 -0.159 0.000 2.498 72 I HA 0.278 4.448 4.170 -0.000 0.000 0.301 72 I C -0.261 175.713 176.117 -0.239 0.000 0.984 72 I CA -1.101 59.962 61.300 -0.394 0.000 1.204 72 I CB 1.731 39.465 38.000 -0.443 0.000 1.362 72 I HN -0.016 nan 8.210 nan 0.000 0.471 73 V N 6.449 126.221 119.914 -0.237 0.000 2.623 73 V HA 0.396 4.516 4.120 -0.000 0.000 0.304 73 V C -0.500 175.473 176.094 -0.201 0.000 1.054 73 V CA -0.557 61.630 62.300 -0.189 0.000 0.882 73 V CB 2.434 34.181 31.823 -0.127 0.000 1.002 73 V HN 0.528 nan 8.190 nan 0.000 0.424 74 I N 6.015 126.414 120.570 -0.285 0.000 2.331 74 I HA 0.642 4.812 4.170 -0.000 0.000 0.292 74 I C -0.924 174.979 176.117 -0.356 0.000 0.998 74 I CA -0.161 60.950 61.300 -0.314 0.000 1.267 74 I CB 1.284 39.027 38.000 -0.429 0.000 1.386 74 I HN 0.380 nan 8.210 nan 0.000 0.476 75 V N 6.553 126.396 119.914 -0.117 0.000 2.914 75 V HA 0.861 4.980 4.120 -0.000 0.000 0.314 75 V C -0.374 175.829 176.094 0.182 0.000 1.084 75 V CA -0.629 61.680 62.300 0.015 0.000 0.963 75 V CB 1.722 33.554 31.823 0.014 0.000 1.025 75 V HN 0.835 nan 8.190 nan 0.000 0.432 76 A N 2.766 125.775 122.820 0.316 0.000 2.437 76 A HA 0.838 5.158 4.320 -0.000 0.000 0.293 76 A C -1.064 176.749 177.584 0.381 0.000 1.038 76 A CA -0.507 51.777 52.037 0.411 0.000 0.708 76 A CB 1.841 21.174 19.000 0.556 0.000 1.251 76 A HN 1.580 nan 8.150 nan 0.000 0.409 77 V N 0.440 120.502 119.914 0.248 0.000 2.588 77 V HA 0.538 4.657 4.120 -0.000 0.000 0.304 77 V C 0.059 175.968 176.094 -0.308 0.000 1.042 77 V CA -0.596 61.691 62.300 -0.022 0.000 0.877 77 V CB 1.498 33.261 31.823 -0.100 0.000 0.996 77 V HN 0.997 nan 8.190 nan 0.000 0.425 78 H N 4.600 123.053 119.070 -1.028 0.000 3.205 78 H HA 0.202 4.757 4.556 -0.001 0.000 0.262 78 H C 1.264 176.173 175.328 -0.698 0.000 1.333 78 H CA 0.211 55.360 56.048 -1.499 0.000 1.499 78 H CB 1.652 30.357 29.762 -1.762 0.000 1.609 78 H HN 0.929 nan 8.280 nan 0.000 0.498 79 V N 3.086 122.645 119.914 -0.592 0.000 2.357 79 V HA -0.374 3.746 4.120 -0.000 0.000 0.257 79 V C 2.473 178.210 176.094 -0.594 0.000 1.082 79 V CA 1.918 63.934 62.300 -0.475 0.000 1.078 79 V CB -1.485 30.159 31.823 -0.298 0.000 0.663 79 V HN 0.738 nan 8.190 nan 0.000 0.455 80 A N 1.011 123.259 122.820 -0.953 0.000 1.908 80 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 80 A C 2.226 179.484 177.584 -0.544 0.000 1.181 80 A CA 2.895 54.501 52.037 -0.718 0.000 0.627 80 A CB -0.752 17.852 19.000 -0.661 0.000 0.818 80 A HN 0.962 nan 8.150 nan 0.000 0.445 81 S N -2.525 112.783 115.700 -0.652 0.000 3.798 81 S HA 0.554 5.024 4.470 -0.000 0.000 0.185 81 S C 1.039 175.465 174.600 -0.291 0.000 0.882 81 S CA 0.437 58.445 58.200 -0.320 0.000 1.488 81 S CB 0.041 63.122 63.200 -0.198 0.000 0.639 81 S HN 1.182 nan 8.310 nan 0.000 0.687 82 G N -0.092 108.583 108.800 -0.208 0.000 5.364 82 G HA2 0.304 4.264 3.960 -0.000 0.000 0.220 82 G HA3 0.304 4.264 3.960 -0.000 0.000 0.220 82 G C -0.654 174.171 174.900 -0.125 0.000 0.838 82 G CA -0.513 44.472 45.100 -0.191 0.000 0.727 82 G HN 0.378 nan 8.290 nan 0.000 0.303 83 F N 2.128 121.889 119.950 -0.316 0.000 2.543 83 F HA 0.541 5.069 4.527 0.001 0.000 0.375 83 F C 0.353 176.008 175.800 -0.242 0.000 1.075 83 F CA -0.735 57.088 58.000 -0.296 0.000 1.225 83 F CB 0.453 39.214 39.000 -0.398 0.000 1.099 83 F HN -0.049 nan 8.300 nan 0.000 0.561 84 I N 6.005 126.239 120.570 -0.559 0.000 2.433 84 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 84 I C -0.484 175.358 176.117 -0.460 0.000 1.001 84 I CA -0.715 60.375 61.300 -0.351 0.000 1.119 84 I CB 1.713 39.584 38.000 -0.216 0.000 1.289 84 I HN 0.444 nan 8.210 nan 0.000 0.438 85 E N 4.918 125.058 120.200 -0.101 0.000 2.210 85 E HA 0.795 5.144 4.350 -0.000 0.000 0.266 85 E C -1.259 175.506 176.600 0.276 0.000 0.883 85 E CA -0.598 55.845 56.400 0.071 0.000 0.761 85 E CB 2.924 32.778 29.700 0.256 0.000 1.156 85 E HN 0.752 nan 8.360 nan 0.000 0.412 86 A N 3.030 126.017 122.820 0.278 0.000 2.601 86 A HA 0.696 5.015 4.320 -0.000 0.000 0.291 86 A C -1.124 176.515 177.584 0.092 0.000 1.075 86 A CA -0.638 51.487 52.037 0.147 0.000 0.671 86 A CB 1.688 20.696 19.000 0.013 0.000 1.277 86 A HN 0.591 nan 8.150 nan 0.000 0.417 87 E N -1.092 119.026 120.200 -0.137 0.000 2.415 87 E HA 0.543 4.893 4.350 -0.000 0.000 0.271 87 E C -1.536 174.955 176.600 -0.182 0.000 1.094 87 E CA -0.898 55.453 56.400 -0.082 0.000 0.881 87 E CB 1.903 31.627 29.700 0.040 0.000 1.581 87 E HN 0.598 nan 8.360 nan 0.000 0.460 88 V N 1.678 121.526 119.914 -0.111 0.000 2.547 88 V HA 0.566 4.686 4.120 -0.000 0.000 0.299 88 V C -0.048 175.978 176.094 -0.113 0.000 1.040 88 V CA -0.794 61.436 62.300 -0.117 0.000 0.913 88 V CB 1.062 32.846 31.823 -0.065 0.000 0.992 88 V HN 0.564 nan 8.190 nan 0.000 0.449 89 I N 0.791 121.284 120.570 -0.128 0.000 2.418 89 I HA 0.532 4.702 4.170 -0.000 0.000 0.287 89 I C -2.225 173.849 176.117 -0.071 0.000 1.008 89 I CA -2.337 58.907 61.300 -0.093 0.000 1.104 89 I CB 2.234 40.167 38.000 -0.112 0.000 1.264 89 I HN 0.323 nan 8.210 nan 0.000 0.438 90 P HA -0.131 nan 4.420 nan 0.000 0.220 90 P C -0.218 177.067 177.300 -0.024 0.000 1.144 90 P CA 1.397 64.481 63.100 -0.027 0.000 0.800 90 P CB 0.132 31.824 31.700 -0.013 0.000 0.772 91 Q N -1.583 118.199 119.800 -0.030 0.000 2.386 91 Q HA 0.140 4.480 4.340 -0.000 0.000 0.274 91 Q C -0.963 175.019 176.000 -0.030 0.000 1.011 91 Q CA -0.552 55.238 55.803 -0.021 0.000 0.867 91 Q CB 1.272 30.007 28.738 -0.005 0.000 1.409 91 Q HN -0.205 nan 8.270 nan 0.000 0.395 92 E N 1.936 122.120 120.200 -0.027 0.000 2.705 92 E HA 0.037 4.386 4.350 -0.000 0.000 0.272 92 E C -0.069 176.529 176.600 -0.003 0.000 1.528 92 E CA 0.110 56.494 56.400 -0.026 0.000 1.750 92 E CB 0.036 29.728 29.700 -0.014 0.000 1.439 92 E HN 0.572 nan 8.360 nan 0.000 0.449 93 T N -4.051 110.501 114.554 -0.004 0.000 2.810 93 T HA 0.308 4.658 4.350 -0.000 0.000 0.277 93 T C 1.342 176.045 174.700 0.004 0.000 0.973 93 T CA -0.291 61.809 62.100 0.001 0.000 0.949 93 T CB 1.585 70.452 68.868 -0.001 0.000 1.075 93 T HN 0.085 nan 8.240 nan 0.000 0.537 94 G N -0.298 108.501 108.800 -0.001 0.000 2.464 94 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.217 94 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.217 94 G C 1.635 176.535 174.900 0.001 0.000 1.138 94 G CA 0.473 45.570 45.100 -0.005 0.000 0.793 94 G HN 0.753 nan 8.290 nan 0.000 0.539 95 R N 0.180 120.680 120.500 -0.001 0.000 2.064 95 R HA -0.027 4.312 4.340 -0.000 0.000 0.228 95 R C 2.613 178.924 176.300 0.019 0.000 1.144 95 R CA 1.507 57.608 56.100 0.002 0.000 0.932 95 R CB -0.540 29.758 30.300 -0.004 0.000 0.833 95 R HN 0.148 nan 8.270 nan 0.000 0.429 96 Q N -0.105 119.707 119.800 0.020 0.000 2.152 96 Q HA -0.146 4.193 4.340 -0.000 0.000 0.206 96 Q C 2.045 178.089 176.000 0.073 0.000 0.985 96 Q CA 2.251 58.075 55.803 0.035 0.000 0.863 96 Q CB -0.524 28.218 28.738 0.008 0.000 0.904 96 Q HN 0.469 nan 8.270 nan 0.000 0.422 97 T N 1.186 115.779 114.554 0.066 0.000 2.614 97 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 97 T C 1.856 176.641 174.700 0.142 0.000 1.055 97 T CA 1.694 63.859 62.100 0.110 0.000 1.162 97 T CB -0.430 68.489 68.868 0.084 0.000 0.863 97 T HN 0.443 nan 8.240 nan 0.000 0.414 98 A N 0.847 123.719 122.820 0.087 0.000 2.032 98 A HA -0.054 4.266 4.320 -0.000 0.000 0.221 98 A C 2.192 179.816 177.584 0.067 0.000 1.165 98 A CA 1.244 53.325 52.037 0.074 0.000 0.645 98 A CB -0.787 18.233 19.000 0.033 0.000 0.807 98 A HN 0.353 nan 8.150 nan 0.000 0.453 99 L N -2.419 118.849 121.223 0.075 0.000 2.156 99 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 99 L C 2.082 179.023 176.870 0.117 0.000 1.095 99 L CA 1.376 56.256 54.840 0.067 0.000 0.770 99 L CB -0.631 41.465 42.059 0.062 0.000 0.914 99 L HN 0.522 nan 8.230 nan 0.000 0.439 100 F N -1.595 118.363 119.950 0.013 0.000 2.558 100 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 100 F C 2.115 177.927 175.800 0.020 0.000 1.119 100 F CA 0.600 58.613 58.000 0.022 0.000 1.451 100 F CB 0.312 39.331 39.000 0.033 0.000 1.091 100 F HN 0.008 nan 8.300 nan 0.000 0.563 101 L N -0.613 120.631 121.223 0.036 0.000 2.102 101 L HA -0.126 4.214 4.340 -0.000 0.000 0.202 101 L C 2.290 179.119 176.870 -0.069 0.000 1.076 101 L CA 0.608 55.433 54.840 -0.025 0.000 0.761 101 L CB -0.454 41.656 42.059 0.085 0.000 0.921 101 L HN 0.102 nan 8.230 nan 0.000 0.444 102 L N 0.649 121.854 121.223 -0.030 0.000 2.013 102 L HA -0.316 4.024 4.340 -0.000 0.000 0.212 102 L C 2.541 179.371 176.870 -0.068 0.000 1.073 102 L CA 1.982 56.799 54.840 -0.038 0.000 0.753 102 L CB -0.810 41.203 42.059 -0.077 0.000 0.890 102 L HN 0.385 nan 8.230 nan 0.000 0.432 103 K N -0.856 119.478 120.400 -0.109 0.000 2.057 103 K HA -0.224 4.095 4.320 -0.000 0.000 0.207 103 K C 2.108 178.604 176.600 -0.172 0.000 1.049 103 K CA 1.061 57.270 56.287 -0.129 0.000 0.931 103 K CB -0.058 32.360 32.500 -0.137 0.000 0.714 103 K HN 0.084 nan 8.250 nan 0.000 0.440 104 L N 1.043 122.102 121.223 -0.272 0.000 1.970 104 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 104 L C 2.245 179.001 176.870 -0.190 0.000 1.071 104 L CA 2.237 56.903 54.840 -0.289 0.000 0.751 104 L CB -0.972 40.812 42.059 -0.458 0.000 0.889 104 L HN 0.228 nan 8.230 nan 0.000 0.432 105 A N -0.941 121.784 122.820 -0.159 0.000 1.978 105 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 105 A C 2.201 179.757 177.584 -0.047 0.000 1.170 105 A CA 1.583 53.566 52.037 -0.090 0.000 0.636 105 A CB -1.427 17.564 19.000 -0.016 0.000 0.810 105 A HN 0.552 nan 8.150 nan 0.000 0.448 106 G N -1.655 107.123 108.800 -0.036 0.000 2.744 106 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.211 106 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.211 106 G C 1.536 176.366 174.900 -0.117 0.000 1.143 106 G CA 0.766 45.847 45.100 -0.031 0.000 0.788 106 G HN 0.536 nan 8.290 nan 0.000 0.534 107 R N -1.703 118.686 120.500 -0.184 0.000 2.167 107 R HA 0.211 4.551 4.340 -0.000 0.000 0.195 107 R C -0.064 175.925 176.300 -0.518 0.000 1.027 107 R CA -0.221 55.645 56.100 -0.389 0.000 1.114 107 R CB 0.382 30.398 30.300 -0.473 0.000 1.075 107 R HN 0.321 nan 8.270 nan 0.000 0.538 108 W N 1.394 122.626 121.300 -0.113 0.000 2.655 108 W HA 0.425 5.084 4.660 -0.001 0.000 0.358 108 W C -2.007 174.445 176.519 -0.112 0.000 1.100 108 W CA -2.206 55.087 57.345 -0.088 0.000 1.195 108 W CB 0.790 30.219 29.460 -0.050 0.000 1.403 108 W HN -0.039 nan 8.180 nan 0.000 0.589 109 P HA 0.130 nan 4.420 nan 0.000 0.225 109 P C -0.633 176.728 177.300 0.101 0.000 1.830 109 P CA 0.057 63.218 63.100 0.102 0.000 1.051 109 P CB -0.068 31.694 31.700 0.103 0.000 1.929 110 I N 3.038 123.605 120.570 -0.005 0.000 2.363 110 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 110 I C 0.719 176.856 176.117 0.033 0.000 1.075 110 I CA 0.349 61.626 61.300 -0.038 0.000 1.333 110 I CB 0.642 38.442 38.000 -0.333 0.000 1.415 110 I HN 0.127 nan 8.210 nan 0.000 0.502 111 T N 2.997 117.626 114.554 0.126 0.000 3.331 111 T HA 0.325 4.675 4.350 -0.000 0.000 0.282 111 T C -0.217 174.594 174.700 0.185 0.000 1.010 111 T CA -0.230 61.932 62.100 0.103 0.000 0.928 111 T CB -0.675 68.242 68.868 0.082 0.000 1.154 111 T HN 0.750 nan 8.240 nan 0.000 0.516 112 H N -0.222 118.892 119.070 0.075 0.000 4.908 112 H HA 0.286 4.842 4.556 -0.000 0.000 0.713 112 H C -1.962 173.438 175.328 0.120 0.000 1.958 112 H CA -1.051 55.045 56.048 0.079 0.000 1.608 112 H CB -0.231 29.601 29.762 0.116 0.000 3.539 112 H HN 0.359 nan 8.280 nan 0.000 0.498 113 L N 3.581 124.999 121.223 0.326 0.000 2.454 113 L HA 0.571 4.911 4.340 -0.000 0.000 0.256 113 L C -0.368 176.762 176.870 0.433 0.000 1.136 113 L CA -0.190 54.814 54.840 0.275 0.000 0.804 113 L CB 0.774 42.825 42.059 -0.014 0.000 1.181 113 L HN 0.817 nan 8.230 nan 0.000 0.469 114 H N -0.085 119.165 119.070 0.300 0.000 3.099 114 H HA 0.569 5.124 4.556 -0.000 0.000 0.342 114 H C -1.508 173.938 175.328 0.197 0.000 1.054 114 H CA -0.288 55.920 56.048 0.266 0.000 1.328 114 H CB 1.294 31.162 29.762 0.177 0.000 1.876 114 H HN 0.734 nan 8.280 nan 0.000 0.495 115 T N 1.802 116.573 114.554 0.361 0.000 2.731 115 T HA 0.162 4.512 4.350 -0.000 0.000 0.300 115 T C -0.163 174.502 174.700 -0.058 0.000 1.283 115 T CA -0.845 61.372 62.100 0.194 0.000 1.005 115 T CB 1.287 70.289 68.868 0.223 0.000 1.420 115 T HN 0.594 nan 8.240 nan 0.000 0.503 116 D N 0.758 121.125 120.400 -0.055 0.000 2.018 116 D HA 0.237 4.877 4.640 -0.000 0.000 0.296 116 D C -0.106 176.034 176.300 -0.267 0.000 1.100 116 D CA 0.166 54.102 54.000 -0.105 0.000 0.986 116 D CB -0.132 40.670 40.800 0.003 0.000 1.127 116 D HN 0.445 nan 8.370 nan 0.000 0.421 117 N N -1.497 117.161 118.700 -0.069 0.000 2.405 117 N HA 0.524 5.263 4.740 -0.000 0.000 0.274 117 N C -0.325 175.232 175.510 0.078 0.000 1.170 117 N CA 0.392 53.444 53.050 0.002 0.000 0.848 117 N CB 2.186 40.651 38.487 -0.036 0.000 1.629 117 N HN 0.810 nan 8.380 nan 0.000 0.481 118 G N 0.405 109.271 108.800 0.110 0.000 2.270 118 G HA2 0.126 4.086 3.960 -0.000 0.000 0.268 118 G HA3 0.126 4.086 3.960 -0.000 0.000 0.268 118 G C 0.412 175.346 174.900 0.055 0.000 1.312 118 G CA 0.249 45.390 45.100 0.069 0.000 1.050 118 G HN 0.687 nan 8.290 nan 0.000 0.474 119 A N -0.130 122.711 122.820 0.035 0.000 2.093 119 A HA -0.120 4.200 4.320 -0.000 0.000 0.222 119 A C 1.945 179.544 177.584 0.025 0.000 1.162 119 A CA 2.834 54.881 52.037 0.018 0.000 0.655 119 A CB -0.737 18.273 19.000 0.017 0.000 0.805 119 A HN 1.170 nan 8.150 nan 0.000 0.461 120 N N -1.959 116.777 118.700 0.060 0.000 2.182 120 N HA -0.017 4.722 4.740 -0.000 0.000 0.186 120 N C 1.464 177.036 175.510 0.104 0.000 1.036 120 N CA 1.044 54.145 53.050 0.086 0.000 0.850 120 N CB -0.309 38.244 38.487 0.110 0.000 1.010 120 N HN 0.427 nan 8.380 nan 0.000 0.432 121 F N 1.090 120.998 119.950 -0.070 0.000 1.978 121 F HA -0.061 4.465 4.527 -0.001 0.000 0.296 121 F C 2.378 178.039 175.800 -0.231 0.000 1.251 121 F CA 1.425 59.335 58.000 -0.149 0.000 1.166 121 F CB -0.657 38.243 39.000 -0.166 0.000 0.965 121 F HN 0.176 nan 8.300 nan 0.000 0.498 122 A N 0.145 122.664 122.820 -0.501 0.000 1.940 122 A HA -0.275 4.045 4.320 -0.000 0.000 0.221 122 A C 1.399 178.763 177.584 -0.366 0.000 1.190 122 A CA 1.405 53.108 52.037 -0.556 0.000 0.647 122 A CB -1.580 17.244 19.000 -0.293 0.000 0.821 122 A HN 0.547 nan 8.150 nan 0.000 0.457 123 S N 0.327 115.896 115.700 -0.217 0.000 4.684 123 S HA -0.227 4.243 4.470 -0.000 0.000 0.564 123 S C 1.333 175.846 174.600 -0.145 0.000 0.942 123 S CA 0.918 59.034 58.200 -0.140 0.000 1.089 123 S CB -0.272 62.874 63.200 -0.090 0.000 1.736 123 S HN 0.721 nan 8.310 nan 0.000 0.387 124 Q N 3.348 123.083 119.800 -0.108 0.000 2.173 124 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 124 Q C 1.420 177.379 176.000 -0.068 0.000 0.989 124 Q CA 2.109 57.857 55.803 -0.091 0.000 0.872 124 Q CB -0.346 28.349 28.738 -0.072 0.000 0.909 124 Q HN 0.801 nan 8.270 nan 0.000 0.420 125 E N 1.124 121.291 120.200 -0.054 0.000 2.047 125 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 125 E C 2.108 178.700 176.600 -0.012 0.000 0.987 125 E CA 1.275 57.657 56.400 -0.030 0.000 0.799 125 E CB -0.245 29.441 29.700 -0.023 0.000 0.752 125 E HN 0.175 nan 8.360 nan 0.000 0.449 126 V N 0.974 120.865 119.914 -0.040 0.000 2.913 126 V HA -0.207 3.913 4.120 -0.000 0.000 0.260 126 V C 2.112 178.190 176.094 -0.027 0.000 1.098 126 V CA 1.524 63.805 62.300 -0.031 0.000 1.121 126 V CB -0.321 31.434 31.823 -0.113 0.000 0.714 126 V HN 0.194 nan 8.190 nan 0.000 0.487 127 K N -0.244 120.121 120.400 -0.059 0.000 2.099 127 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 127 K C 2.126 178.795 176.600 0.114 0.000 1.047 127 K CA 0.872 57.156 56.287 -0.005 0.000 0.963 127 K CB -0.070 32.384 32.500 -0.078 0.000 0.759 127 K HN 0.320 nan 8.250 nan 0.000 0.451 128 M N 0.633 120.273 119.600 0.067 0.000 2.446 128 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 128 M C 1.212 177.649 176.300 0.229 0.000 1.066 128 M CA 0.912 56.278 55.300 0.110 0.000 1.087 128 M CB 0.392 33.002 32.600 0.016 0.000 1.406 128 M HN 0.012 nan 8.290 nan 0.000 0.459 129 V N -1.185 118.844 119.914 0.191 0.000 2.795 129 V HA 0.085 4.205 4.120 -0.000 0.000 0.243 129 V C 2.241 178.507 176.094 0.287 0.000 1.069 129 V CA 1.200 63.625 62.300 0.208 0.000 1.089 129 V CB -0.304 31.584 31.823 0.108 0.000 0.756 129 V HN 0.497 nan 8.190 nan 0.000 0.471 130 A N -0.832 122.153 122.820 0.276 0.000 1.969 130 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 130 A C 1.899 179.623 177.584 0.233 0.000 1.169 130 A CA 1.756 53.946 52.037 0.255 0.000 0.635 130 A CB -0.754 18.461 19.000 0.358 0.000 0.810 130 A HN 0.744 nan 8.150 nan 0.000 0.445 131 W N -0.933 120.442 121.300 0.125 0.000 2.379 131 W HA -0.139 4.522 4.660 0.000 0.000 0.307 131 W C 1.942 178.534 176.519 0.122 0.000 1.200 131 W CA 1.586 58.989 57.345 0.097 0.000 1.297 131 W CB -0.499 29.012 29.460 0.086 0.000 1.140 131 W HN 0.455 nan 8.180 nan 0.000 0.507 132 W N 0.918 122.289 121.300 0.118 0.000 2.350 132 W HA -0.129 4.531 4.660 -0.000 0.000 0.289 132 W C 1.980 178.374 176.519 -0.209 0.000 1.215 132 W CA 3.117 60.406 57.345 -0.092 0.000 1.236 132 W CB -0.410 29.121 29.460 0.118 0.000 1.130 132 W HN -0.037 nan 8.180 nan 0.000 0.541 133 A N -0.817 122.029 122.820 0.044 0.000 2.430 133 A HA 0.477 4.797 4.320 -0.000 0.000 0.243 133 A C 1.553 179.044 177.584 -0.155 0.000 1.254 133 A CA 0.605 52.585 52.037 -0.095 0.000 0.914 133 A CB -0.801 18.263 19.000 0.106 0.000 0.998 133 A HN 0.738 nan 8.150 nan 0.000 0.515 134 G N -0.223 108.460 108.800 -0.196 0.000 2.166 134 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.260 134 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.260 134 G C 0.146 174.994 174.900 -0.086 0.000 0.986 134 G CA 0.554 45.551 45.100 -0.172 0.000 0.683 134 G HN 0.509 nan 8.290 nan 0.000 0.527 135 I N 1.571 122.112 120.570 -0.049 0.000 2.396 135 I HA 0.237 4.406 4.170 -0.000 0.000 0.289 135 I C 1.161 177.224 176.117 -0.090 0.000 1.056 135 I CA -0.359 60.904 61.300 -0.062 0.000 1.365 135 I CB 0.538 38.504 38.000 -0.057 0.000 1.407 135 I HN 0.267 nan 8.210 nan 0.000 0.509 136 E N 5.034 125.153 120.200 -0.135 0.000 3.638 136 E HA 0.405 4.755 4.350 -0.000 0.000 0.289 136 E C -0.861 175.560 176.600 -0.299 0.000 1.464 136 E CA -0.531 55.788 56.400 -0.135 0.000 1.396 136 E CB 0.496 30.085 29.700 -0.186 0.000 1.303 136 E HN 0.523 nan 8.360 nan 0.000 0.785 137 H N -1.660 117.404 119.070 -0.010 0.000 3.079 137 H HA 0.312 4.868 4.556 0.000 0.000 0.356 137 H C -1.454 173.939 175.328 0.109 0.000 1.221 137 H CA -0.493 55.616 56.048 0.102 0.000 1.185 137 H CB 2.179 31.998 29.762 0.096 0.000 1.882 137 H HN 0.232 nan 8.280 nan 0.000 0.543 138 T N 2.881 117.567 114.554 0.221 0.000 2.881 138 T HA 0.142 4.492 4.350 -0.000 0.000 0.290 138 T C 0.520 175.081 174.700 -0.232 0.000 1.000 138 T CA -0.623 61.447 62.100 -0.049 0.000 0.978 138 T CB 1.186 69.852 68.868 -0.337 0.000 0.997 138 T HN 0.365 nan 8.240 nan 0.000 0.443 139 F N 3.119 123.012 119.950 -0.095 0.000 2.041 139 F HA 0.049 4.575 4.527 -0.001 0.000 0.296 139 F C 1.797 177.325 175.800 -0.453 0.000 1.147 139 F CA 2.786 60.605 58.000 -0.303 0.000 1.214 139 F CB -0.730 38.272 39.000 0.003 0.000 0.947 139 F HN 1.036 nan 8.300 nan 0.000 0.511 153 A N 2.733 125.559 122.820 0.011 0.000 3.004 153 A HA 0.185 4.505 4.320 -0.000 0.000 0.254 153 A C 1.183 178.840 177.584 0.122 0.000 1.857 153 A CA 0.400 52.480 52.037 0.071 0.000 1.460 153 A CB -1.071 17.977 19.000 0.080 0.000 0.963 153 A HN 0.332 nan 8.150 nan 0.000 0.624 154 M N 0.278 119.912 119.600 0.058 0.000 2.333 154 M HA 0.028 4.508 4.480 -0.000 0.000 0.257 154 M C 1.274 177.638 176.300 0.107 0.000 1.078 154 M CA 0.352 55.652 55.300 0.001 0.000 1.005 154 M CB -0.062 32.430 32.600 -0.180 0.000 1.444 154 M HN 0.866 nan 8.290 nan 0.000 0.496 155 N N -1.210 117.565 118.700 0.125 0.000 2.446 155 N HA -0.188 4.552 4.740 -0.000 0.000 0.179 155 N C 1.555 177.160 175.510 0.159 0.000 1.054 155 N CA 0.503 53.616 53.050 0.105 0.000 0.905 155 N CB -0.419 38.102 38.487 0.056 0.000 0.973 155 N HN 0.376 nan 8.380 nan 0.000 0.448 156 H N 1.495 120.631 119.070 0.111 0.000 2.457 156 H HA -0.035 4.521 4.556 -0.000 0.000 0.294 156 H C 1.374 176.723 175.328 0.035 0.000 1.064 156 H CA 1.167 57.247 56.048 0.054 0.000 1.330 156 H CB -0.051 29.725 29.762 0.024 0.000 1.395 156 H HN 0.465 nan 8.280 nan 0.000 0.541 157 H N -0.605 118.553 119.070 0.147 0.000 2.384 157 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 157 H C 2.558 177.917 175.328 0.053 0.000 1.057 157 H CA 0.433 56.525 56.048 0.074 0.000 1.370 157 H CB 0.359 30.131 29.762 0.016 0.000 1.417 157 H HN 0.234 nan 8.280 nan 0.000 0.527 158 L N 1.433 122.765 121.223 0.182 0.000 1.978 158 L HA -0.281 4.059 4.340 -0.000 0.000 0.218 158 L C 2.136 179.044 176.870 0.064 0.000 1.075 158 L CA 1.890 56.781 54.840 0.086 0.000 0.767 158 L CB -0.212 41.878 42.059 0.052 0.000 0.890 158 L HN 0.224 nan 8.230 nan 0.000 0.434 159 K N -0.234 120.199 120.400 0.055 0.000 2.002 159 K HA -0.168 4.151 4.320 -0.000 0.000 0.209 159 K C 1.741 178.362 176.600 0.035 0.000 1.048 159 K CA 1.707 58.008 56.287 0.024 0.000 0.930 159 K CB -0.298 32.191 32.500 -0.017 0.000 0.714 159 K HN 0.319 nan 8.250 nan 0.000 0.438 160 N N 0.725 119.464 118.700 0.064 0.000 2.258 160 N HA -0.184 4.556 4.740 -0.000 0.000 0.187 160 N C 1.647 177.184 175.510 0.044 0.000 1.012 160 N CA 1.041 54.126 53.050 0.057 0.000 0.870 160 N CB -0.062 38.464 38.487 0.066 0.000 0.977 160 N HN 0.218 nan 8.380 nan 0.000 0.434 161 Q N 0.267 120.099 119.800 0.054 0.000 2.354 161 Q HA 0.066 4.406 4.340 -0.000 0.000 0.203 161 Q C 1.975 177.997 176.000 0.035 0.000 0.933 161 Q CA 0.185 56.017 55.803 0.047 0.000 0.901 161 Q CB 0.220 28.992 28.738 0.057 0.000 1.007 161 Q HN 0.531 nan 8.270 nan 0.000 0.495 162 I N -1.236 119.352 120.570 0.031 0.000 2.163 162 I HA -0.128 4.042 4.170 -0.000 0.000 0.240 162 I C 1.881 178.008 176.117 0.017 0.000 1.081 162 I CA 1.782 63.095 61.300 0.022 0.000 1.353 162 I CB -0.651 37.358 38.000 0.016 0.000 1.054 162 I HN -0.140 nan 8.210 nan 0.000 0.407 163 D N 0.971 121.379 120.400 0.014 0.000 2.117 163 D HA -0.220 4.419 4.640 -0.000 0.000 0.198 163 D C 2.373 178.680 176.300 0.012 0.000 0.982 163 D CA 1.199 55.205 54.000 0.011 0.000 0.828 163 D CB -0.244 40.560 40.800 0.007 0.000 0.967 163 D HN 0.352 nan 8.370 nan 0.000 0.464 164 R N -0.609 119.901 120.500 0.016 0.000 2.249 164 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 164 R C 1.339 177.649 176.300 0.017 0.000 1.121 164 R CA 0.910 57.020 56.100 0.017 0.000 0.997 164 R CB -0.108 30.204 30.300 0.021 0.000 0.867 164 R HN 0.251 nan 8.270 nan 0.000 0.465 165 I N -0.498 120.082 120.570 0.017 0.000 4.442 165 I HA 0.117 4.287 4.170 -0.000 0.000 0.331 165 I C 1.070 177.193 176.117 0.011 0.000 1.364 165 I CA -0.249 61.060 61.300 0.015 0.000 1.207 165 I CB 0.124 38.137 38.000 0.020 0.000 1.298 165 I HN -0.059 nan 8.210 nan 0.000 0.463 166 R N 1.113 121.619 120.500 0.010 0.000 2.178 166 R HA -0.196 4.144 4.340 -0.000 0.000 0.257 166 R C 1.195 177.498 176.300 0.006 0.000 1.163 166 R CA 1.524 57.628 56.100 0.008 0.000 0.981 166 R CB -0.287 30.017 30.300 0.007 0.000 0.878 166 R HN 0.453 nan 8.270 nan 0.000 0.454 167 E N 0.317 120.520 120.200 0.005 0.000 2.427 167 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 167 E C 1.923 178.525 176.600 0.002 0.000 1.028 167 E CA 0.235 56.637 56.400 0.004 0.000 0.864 167 E CB 0.040 29.742 29.700 0.003 0.000 0.813 167 E HN 0.414 nan 8.360 nan 0.000 0.514 168 Q N 0.295 120.096 119.800 0.002 0.000 2.096 168 Q HA -0.062 4.278 4.340 -0.000 0.000 0.204 168 Q C 0.851 176.850 176.000 -0.001 0.000 0.982 168 Q CA 1.202 57.004 55.803 -0.001 0.000 0.850 168 Q CB 0.044 28.779 28.738 -0.004 0.000 0.901 168 Q HN 0.115 nan 8.270 nan 0.000 0.422 169 A N -0.486 122.335 122.820 0.001 0.000 2.539 169 A HA 0.388 4.708 4.320 -0.000 0.000 0.296 169 A C -0.006 177.580 177.584 0.003 0.000 1.073 169 A CA -0.460 51.578 52.037 0.002 0.000 0.700 169 A CB 1.085 20.086 19.000 0.002 0.000 1.296 169 A HN 0.109 nan 8.150 nan 0.000 0.405 170 N N 0.684 119.386 118.700 0.003 0.000 2.038 170 N HA -0.083 4.657 4.740 -0.000 0.000 0.192 170 N C 1.204 176.717 175.510 0.005 0.000 1.080 170 N CA 1.805 54.857 53.050 0.004 0.000 0.867 170 N CB -0.222 38.267 38.487 0.004 0.000 1.055 170 N HN 0.934 nan 8.380 nan 0.000 0.430 171 S N -0.478 115.225 115.700 0.005 0.000 2.550 171 S HA -0.060 4.410 4.470 -0.000 0.000 0.285 171 S C 1.404 176.007 174.600 0.005 0.000 1.326 171 S CA -0.434 57.769 58.200 0.005 0.000 1.037 171 S CB 0.893 64.096 63.200 0.006 0.000 0.838 171 S HN 0.170 nan 8.310 nan 0.000 0.519 172 V N 1.764 121.680 119.914 0.003 0.000 2.548 172 V HA -0.093 4.027 4.120 -0.000 0.000 0.249 172 V C 2.595 178.689 176.094 0.001 0.000 1.055 172 V CA 2.074 64.375 62.300 0.001 0.000 1.065 172 V CB -1.114 30.708 31.823 -0.002 0.000 0.681 172 V HN 1.051 nan 8.190 nan 0.000 0.462 173 E N -0.407 119.795 120.200 0.002 0.000 2.510 173 E HA -0.154 4.195 4.350 -0.000 0.000 0.202 173 E C 1.418 178.026 176.600 0.013 0.000 1.072 173 E CA 1.286 57.689 56.400 0.005 0.000 0.883 173 E CB 0.143 29.847 29.700 0.006 0.000 0.818 173 E HN 0.628 nan 8.360 nan 0.000 0.548 174 T N -0.296 114.266 114.554 0.013 0.000 2.993 174 T HA 0.099 4.449 4.350 -0.000 0.000 0.260 174 T C 1.263 175.973 174.700 0.017 0.000 0.939 174 T CA -0.493 61.618 62.100 0.017 0.000 0.886 174 T CB 0.257 69.133 68.868 0.013 0.000 1.209 174 T HN 0.094 nan 8.240 nan 0.000 0.518 175 I N 2.166 122.744 120.570 0.013 0.000 2.193 175 I HA -0.035 4.135 4.170 -0.000 0.000 0.240 175 I C 2.136 178.264 176.117 0.019 0.000 1.084 175 I CA 1.238 62.546 61.300 0.013 0.000 1.365 175 I CB -0.542 37.464 38.000 0.009 0.000 1.064 175 I HN 0.013 nan 8.210 nan 0.000 0.410 176 V N 1.334 121.256 119.914 0.015 0.000 2.720 176 V HA -0.242 3.878 4.120 -0.000 0.000 0.256 176 V C 2.503 178.616 176.094 0.032 0.000 1.082 176 V CA 0.921 63.230 62.300 0.015 0.000 1.101 176 V CB -0.683 31.139 31.823 -0.003 0.000 0.693 176 V HN 0.303 nan 8.190 nan 0.000 0.479 177 L N -1.094 120.155 121.223 0.043 0.000 2.072 177 L HA -0.028 4.311 4.340 -0.000 0.000 0.205 177 L C 2.303 179.228 176.870 0.092 0.000 1.079 177 L CA 1.839 56.722 54.840 0.071 0.000 0.752 177 L CB -0.951 41.152 42.059 0.073 0.000 0.906 177 L HN 0.278 nan 8.230 nan 0.000 0.436 178 M N -1.180 118.457 119.600 0.061 0.000 2.086 178 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 178 M C 2.371 178.722 176.300 0.085 0.000 1.067 178 M CA 1.795 57.128 55.300 0.055 0.000 1.116 178 M CB -0.579 32.029 32.600 0.013 0.000 1.348 178 M HN 0.268 nan 8.290 nan 0.000 0.407 179 A N 0.150 123.005 122.820 0.059 0.000 1.917 179 A HA -0.142 4.177 4.320 -0.000 0.000 0.219 179 A C 2.240 179.853 177.584 0.048 0.000 1.182 179 A CA 2.077 54.145 52.037 0.051 0.000 0.633 179 A CB -1.089 17.932 19.000 0.034 0.000 0.819 179 A HN 0.333 nan 8.150 nan 0.000 0.448 180 V N -0.600 119.338 119.914 0.041 0.000 2.323 180 V HA -0.226 3.894 4.120 -0.000 0.000 0.244 180 V C 2.496 178.591 176.094 0.002 0.000 1.041 180 V CA 1.924 64.212 62.300 -0.019 0.000 1.025 180 V CB -1.069 30.730 31.823 -0.042 0.000 0.656 180 V HN 0.783 nan 8.190 nan 0.000 0.451 181 H N -0.182 118.897 119.070 0.014 0.000 2.460 181 H HA -0.216 4.340 4.556 -0.000 0.000 0.297 181 H C 2.135 177.547 175.328 0.141 0.000 1.103 181 H CA 2.188 58.305 56.048 0.116 0.000 1.292 181 H CB -0.046 29.811 29.762 0.158 0.000 1.376 181 H HN 0.509 nan 8.280 nan 0.000 0.531 182 C N -0.344 119.102 119.300 0.243 0.000 2.507 182 C HA 0.088 4.548 4.460 -0.000 0.000 0.280 182 C C 2.933 177.964 174.990 0.067 0.000 1.345 182 C CA 0.099 59.224 59.018 0.179 0.000 1.736 182 C CB -0.711 27.108 27.740 0.132 0.000 2.060 182 C HN 0.490 nan 8.230 nan 0.000 0.498 183 M N 1.522 121.122 119.600 0.001 0.000 2.492 183 M HA -0.014 4.466 4.480 -0.000 0.000 0.262 183 M C 1.294 177.530 176.300 -0.107 0.000 1.090 183 M CA 0.945 56.220 55.300 -0.041 0.000 1.110 183 M CB -0.373 32.193 32.600 -0.057 0.000 1.407 183 M HN 0.416 nan 8.290 nan 0.000 0.470 184 N N -0.433 118.136 118.700 -0.218 0.000 2.405 184 N HA 0.023 4.763 4.740 -0.000 0.000 0.175 184 N C -0.057 175.219 175.510 -0.391 0.000 1.051 184 N CA 0.864 53.710 53.050 -0.340 0.000 0.899 184 N CB 0.152 38.297 38.487 -0.568 0.000 1.000 184 N HN 0.458 nan 8.380 nan 0.000 0.451 185 H N -0.451 118.643 119.070 0.040 0.000 2.355 185 H HA 0.400 4.956 4.556 -0.001 0.000 0.232 185 H C -0.666 174.697 175.328 0.058 0.000 1.422 185 H CA -0.289 55.785 56.048 0.043 0.000 1.261 185 H CB 0.389 30.163 29.762 0.020 0.000 1.595 185 H HN -0.247 nan 8.280 nan 0.000 0.529 186 K N 2.030 122.498 120.400 0.113 0.000 2.716 186 K HA 0.275 4.594 4.320 -0.000 0.000 0.249 186 K C -0.293 176.341 176.600 0.056 0.000 1.004 186 K CA -0.514 55.823 56.287 0.083 0.000 0.968 186 K CB 1.822 34.362 32.500 0.066 0.000 1.214 186 K HN 0.336 nan 8.250 nan 0.000 0.476 187 R N 1.171 121.705 120.500 0.057 0.000 2.893 187 R HA 0.311 4.651 4.340 -0.000 0.000 0.279 187 R C 0.776 177.092 176.300 0.026 0.000 1.076 187 R CA -0.195 55.929 56.100 0.039 0.000 1.203 187 R CB 0.464 30.787 30.300 0.038 0.000 1.137 187 R HN 0.433 nan 8.270 nan 0.000 0.541 188 R N -1.615 118.895 120.500 0.016 0.000 3.426 188 R HA 0.293 4.633 4.340 -0.000 0.000 0.102 188 R C -0.068 176.234 176.300 0.003 0.000 0.581 188 R CA 0.267 56.373 56.100 0.009 0.000 0.349 188 R CB 0.064 30.368 30.300 0.006 0.000 0.955 188 R HN 0.735 nan 8.270 nan 0.000 0.322 189 G N -1.429 107.369 108.800 -0.003 0.000 3.366 189 G HA2 0.398 4.358 3.960 -0.000 0.000 0.179 189 G HA3 0.398 4.358 3.960 -0.000 0.000 0.179 189 G C -0.255 174.637 174.900 -0.014 0.000 1.143 189 G CA 0.455 45.551 45.100 -0.007 0.000 0.810 189 G HN 1.036 nan 8.290 nan 0.000 0.697 190 G N 0.774 109.565 108.800 -0.017 0.000 2.367 190 G HA2 0.090 4.050 3.960 -0.000 0.000 0.295 190 G HA3 0.090 4.050 3.960 -0.000 0.000 0.295 190 G C 0.692 175.577 174.900 -0.025 0.000 1.019 190 G CA 0.712 45.798 45.100 -0.024 0.000 1.224 190 G HN 2.252 nan 8.290 nan 0.000 0.510 191 I N -4.099 116.459 120.570 -0.019 0.000 6.945 191 I HA -0.079 4.090 4.170 -0.000 0.000 0.126 191 I C 0.408 176.515 176.117 -0.018 0.000 1.748 191 I CA 0.976 62.265 61.300 -0.018 0.000 2.254 191 I CB -1.554 36.434 38.000 -0.021 0.000 3.408 191 I HN 1.940 nan 8.210 nan 0.000 0.230 192 G N 2.110 110.902 108.800 -0.013 0.000 2.174 192 G HA2 0.424 4.383 3.960 -0.000 0.000 0.312 192 G HA3 0.424 4.383 3.960 -0.000 0.000 0.312 192 G C -0.418 174.480 174.900 -0.004 0.000 1.663 192 G CA -0.045 45.049 45.100 -0.010 0.000 0.920 192 G HN 0.372 nan 8.290 nan 0.000 0.664 193 D N 1.603 122.005 120.400 0.002 0.000 2.137 193 D HA -0.017 4.622 4.640 -0.000 0.000 0.202 193 D C 2.075 178.384 176.300 0.014 0.000 0.970 193 D CA 0.805 54.810 54.000 0.008 0.000 0.837 193 D CB -0.191 40.615 40.800 0.010 0.000 0.981 193 D HN 0.745 nan 8.370 nan 0.000 0.475 194 M N 1.432 121.039 119.600 0.012 0.000 2.226 194 M HA 0.019 4.499 4.480 -0.000 0.000 0.352 194 M C 0.436 176.751 176.300 0.024 0.000 1.226 194 M CA 0.129 55.440 55.300 0.019 0.000 0.943 194 M CB -0.432 32.174 32.600 0.009 0.000 1.805 194 M HN -0.034 nan 8.290 nan 0.000 0.465 195 T N 0.158 114.741 114.554 0.048 0.000 2.860 195 T HA 0.269 4.619 4.350 -0.000 0.000 0.299 195 T C -1.999 172.724 174.700 0.039 0.000 1.045 195 T CA -1.436 60.701 62.100 0.063 0.000 1.071 195 T CB 0.576 69.525 68.868 0.135 0.000 0.985 195 T HN 0.509 nan 8.240 nan 0.000 0.537 196 P HA -0.084 nan 4.420 nan 0.000 0.218 196 P C 1.446 178.778 177.300 0.055 0.000 1.146 196 P CA 1.445 64.561 63.100 0.028 0.000 0.813 196 P CB -0.218 31.498 31.700 0.026 0.000 0.778 197 A N -0.091 122.775 122.820 0.077 0.000 1.872 197 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 197 A C 2.077 179.639 177.584 -0.037 0.000 1.187 197 A CA 1.261 53.311 52.037 0.021 0.000 0.614 197 A CB -1.093 18.023 19.000 0.192 0.000 0.826 197 A HN 0.143 nan 8.150 nan 0.000 0.442 198 E N -0.506 119.715 120.200 0.034 0.000 2.331 198 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 198 E C 2.175 178.766 176.600 -0.015 0.000 1.008 198 E CA 0.797 57.210 56.400 0.022 0.000 0.843 198 E CB -0.114 29.610 29.700 0.039 0.000 0.761 198 E HN 0.511 nan 8.360 nan 0.000 0.507 199 R N 0.015 120.489 120.500 -0.044 0.000 2.055 199 R HA -0.066 4.274 4.340 -0.000 0.000 0.226 199 R C 2.333 178.586 176.300 -0.078 0.000 1.135 199 R CA 0.539 56.605 56.100 -0.057 0.000 0.959 199 R CB -0.223 30.035 30.300 -0.071 0.000 0.854 199 R HN 0.079 nan 8.270 nan 0.000 0.431 200 L N 1.367 122.489 121.223 -0.168 0.000 1.994 200 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 200 L C 1.898 178.704 176.870 -0.107 0.000 1.071 200 L CA 1.713 56.409 54.840 -0.240 0.000 0.745 200 L CB -0.390 41.236 42.059 -0.721 0.000 0.892 200 L HN 0.160 nan 8.230 nan 0.000 0.431 201 I N -0.075 120.458 120.570 -0.061 0.000 2.800 201 I HA -0.253 3.917 4.170 -0.000 0.000 0.266 201 I C 1.980 178.118 176.117 0.034 0.000 1.249 201 I CA 1.240 62.576 61.300 0.061 0.000 1.458 201 I CB -0.598 37.447 38.000 0.075 0.000 1.093 201 I HN 0.460 nan 8.210 nan 0.000 0.466 202 N N 1.211 119.915 118.700 0.006 0.000 2.349 202 N HA -0.015 4.724 4.740 -0.000 0.000 0.180 202 N C 1.873 177.390 175.510 0.011 0.000 1.024 202 N CA 0.919 53.974 53.050 0.008 0.000 0.869 202 N CB -0.058 38.428 38.487 -0.001 0.000 1.022 202 N HN 0.076 nan 8.380 nan 0.000 0.433 203 M N 0.076 119.681 119.600 0.008 0.000 2.202 203 M HA -0.078 4.402 4.480 -0.000 0.000 0.262 203 M C 1.758 178.077 176.300 0.032 0.000 1.063 203 M CA 1.202 56.516 55.300 0.023 0.000 1.097 203 M CB -0.300 32.327 32.600 0.045 0.000 1.382 203 M HN 0.219 nan 8.290 nan 0.000 0.413 204 I N -0.643 119.950 120.570 0.039 0.000 2.394 204 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 204 I C 2.643 178.783 176.117 0.039 0.000 1.136 204 I CA 1.269 62.603 61.300 0.056 0.000 1.425 204 I CB -0.300 37.763 38.000 0.105 0.000 1.079 204 I HN 0.337 nan 8.210 nan 0.000 0.425 205 T N -1.085 113.487 114.554 0.030 0.000 2.894 205 T HA -0.132 4.218 4.350 -0.000 0.000 0.258 205 T C 1.937 176.645 174.700 0.015 0.000 1.043 205 T CA 1.686 63.797 62.100 0.020 0.000 1.141 205 T CB -0.084 68.794 68.868 0.017 0.000 0.873 205 T HN 0.193 nan 8.240 nan 0.000 0.449 206 T N 1.328 115.891 114.554 0.015 0.000 2.778 206 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 206 T C 0.837 175.544 174.700 0.012 0.000 1.050 206 T CA 1.056 63.162 62.100 0.011 0.000 1.137 206 T CB -0.149 68.725 68.868 0.010 0.000 0.860 206 T HN 0.360 nan 8.240 nan 0.000 0.468 207 E N 0.000 120.210 120.200 0.017 0.000 2.725 207 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 207 E CA 0.000 56.410 56.400 0.016 0.000 0.976 207 E CB 0.000 29.714 29.700 0.023 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440