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 1qxe_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.990 176.094 -0.173 0.000 1.182 1 V CA 0.000 62.163 62.300 -0.228 0.000 1.235 1 V CB 0.000 31.729 31.823 -0.156 0.000 1.184 2 H N 1.899 120.956 119.070 -0.021 0.000 2.716 2 H HA 0.394 4.951 4.556 0.000 0.000 0.303 2 H C 0.774 176.080 175.328 -0.036 0.000 1.022 2 H CA 1.560 57.593 56.048 -0.024 0.000 1.149 2 H CB -0.203 29.547 29.762 -0.020 0.000 1.499 2 H HN 0.754 nan 8.280 nan 0.000 0.698 3 L N 1.774 123.070 121.223 0.121 0.000 2.912 3 L HA -0.168 4.172 4.340 0.000 0.000 0.582 3 L C 0.225 177.101 176.870 0.009 0.000 1.001 3 L CA 0.216 55.067 54.840 0.019 0.000 1.305 3 L CB -0.970 41.067 42.059 -0.038 0.000 1.620 3 L HN 0.641 nan 8.230 nan 0.000 0.785 4 T N 0.333 114.885 114.554 -0.004 0.000 2.868 4 T HA 0.362 4.712 4.350 0.000 0.000 0.292 4 T C -1.368 173.319 174.700 -0.022 0.000 1.028 4 T CA -1.250 60.843 62.100 -0.012 0.000 1.059 4 T CB 1.404 70.261 68.868 -0.017 0.000 0.991 4 T HN 0.339 nan 8.240 nan 0.000 0.531 5 P HA -0.174 nan 4.420 nan 0.000 0.217 5 P C 1.504 178.789 177.300 -0.026 0.000 1.158 5 P CA 1.313 64.400 63.100 -0.022 0.000 0.887 5 P CB 0.087 31.777 31.700 -0.017 0.000 0.792 6 E N -0.659 119.526 120.200 -0.024 0.000 2.106 6 E HA -0.201 4.149 4.350 0.000 0.000 0.192 6 E C 1.927 178.506 176.600 -0.036 0.000 0.984 6 E CA 0.934 57.318 56.400 -0.026 0.000 0.806 6 E CB -0.141 29.545 29.700 -0.022 0.000 0.750 6 E HN 0.375 nan 8.360 nan 0.000 0.458 7 E N 0.474 120.648 120.200 -0.043 0.000 2.072 7 E HA -0.192 4.159 4.350 0.000 0.000 0.191 7 E C 2.096 178.644 176.600 -0.086 0.000 0.985 7 E CA 0.778 57.140 56.400 -0.063 0.000 0.801 7 E CB -0.030 29.634 29.700 -0.059 0.000 0.750 7 E HN 0.070 nan 8.360 nan 0.000 0.452 8 K N 0.736 121.092 120.400 -0.074 0.000 2.063 8 K HA -0.139 4.181 4.320 0.000 0.000 0.208 8 K C 2.283 178.844 176.600 -0.066 0.000 1.048 8 K CA 1.426 57.662 56.287 -0.084 0.000 0.928 8 K CB 0.052 32.514 32.500 -0.063 0.000 0.713 8 K HN -0.052 nan 8.250 nan 0.000 0.442 9 S N 0.564 116.238 115.700 -0.043 0.000 2.356 9 S HA -0.154 4.316 4.470 0.000 0.000 0.223 9 S C 2.039 176.629 174.600 -0.017 0.000 1.032 9 S CA 1.245 59.431 58.200 -0.024 0.000 1.005 9 S CB -0.278 62.912 63.200 -0.017 0.000 0.867 9 S HN 0.517 nan 8.310 nan 0.000 0.449 10 A N 1.220 124.022 122.820 -0.029 0.000 1.877 10 A HA -0.043 4.277 4.320 0.000 0.000 0.216 10 A C 2.368 179.956 177.584 0.008 0.000 1.186 10 A CA 1.540 53.567 52.037 -0.017 0.000 0.620 10 A CB -0.987 17.993 19.000 -0.035 0.000 0.822 10 A HN 0.328 nan 8.150 nan 0.000 0.443 11 V N -0.157 119.717 119.914 -0.067 0.000 2.255 11 V HA -0.259 3.861 4.120 0.000 0.000 0.247 11 V C 2.778 178.905 176.094 0.056 0.000 1.051 11 V CA 2.580 64.796 62.300 -0.139 0.000 1.018 11 V CB -1.363 30.207 31.823 -0.422 0.000 0.641 11 V HN 0.620 nan 8.190 nan 0.000 0.445 12 T N 0.432 114.996 114.554 0.017 0.000 2.684 12 T HA -0.215 4.135 4.350 0.000 0.000 0.267 12 T C 2.055 176.842 174.700 0.145 0.000 1.036 12 T CA 1.783 63.933 62.100 0.083 0.000 1.148 12 T CB -0.526 68.359 68.868 0.027 0.000 0.863 12 T HN 0.583 nan 8.240 nan 0.000 0.436 13 A N 0.996 123.871 122.820 0.092 0.000 1.908 13 A HA -0.028 4.293 4.320 0.000 0.000 0.218 13 A C 2.285 179.926 177.584 0.094 0.000 1.181 13 A CA 1.444 53.530 52.037 0.082 0.000 0.627 13 A CB -0.877 18.149 19.000 0.044 0.000 0.818 13 A HN 0.428 nan 8.150 nan 0.000 0.445 14 L N -1.513 119.763 121.223 0.089 0.000 2.093 14 L HA -0.109 4.231 4.340 0.000 0.000 0.208 14 L C 2.311 179.246 176.870 0.109 0.000 1.085 14 L CA 1.550 56.358 54.840 -0.053 0.000 0.755 14 L CB -0.330 41.660 42.059 -0.114 0.000 0.904 14 L HN 0.694 nan 8.230 nan 0.000 0.435 15 W N 0.117 121.479 121.300 0.102 0.000 2.425 15 W HA -0.092 4.568 4.660 0.000 0.000 0.277 15 W C 1.882 178.471 176.519 0.116 0.000 1.231 15 W CA 1.043 58.475 57.345 0.145 0.000 1.248 15 W CB -0.191 29.371 29.460 0.169 0.000 1.117 15 W HN 0.380 nan 8.180 nan 0.000 0.568 16 G N 0.627 109.552 108.800 0.208 0.000 2.470 16 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 16 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 16 G C 1.367 176.297 174.900 0.051 0.000 1.121 16 G CA 0.554 45.721 45.100 0.111 0.000 0.766 16 G HN 0.255 nan 8.290 nan 0.000 0.553 17 K N -0.144 120.314 120.400 0.097 0.000 2.358 17 K HA 0.261 4.581 4.320 0.000 0.000 0.197 17 K C -0.110 176.531 176.600 0.069 0.000 1.025 17 K CA -0.306 56.062 56.287 0.136 0.000 1.104 17 K CB 1.340 34.031 32.500 0.320 0.000 0.855 17 K HN 0.092 nan 8.250 nan 0.000 0.531 18 V N 2.981 122.834 119.914 -0.103 0.000 2.488 18 V HA -0.000 4.120 4.120 0.000 0.000 0.277 18 V C 0.355 176.238 176.094 -0.352 0.000 1.046 18 V CA -0.903 61.197 62.300 -0.332 0.000 0.986 18 V CB 0.754 32.081 31.823 -0.827 0.000 0.989 18 V HN 0.315 nan 8.190 nan 0.000 0.475 19 N N 4.477 122.991 118.700 -0.309 0.000 2.429 19 N HA -0.005 4.735 4.740 0.000 0.000 0.271 19 N C 0.860 176.237 175.510 -0.221 0.000 1.272 19 N CA 0.196 53.116 53.050 -0.217 0.000 0.921 19 N CB 1.568 39.950 38.487 -0.174 0.000 1.128 19 N HN 0.445 nan 8.380 nan 0.000 0.481 20 V N 2.868 122.684 119.914 -0.163 0.000 2.913 20 V HA -0.111 4.010 4.120 0.000 0.000 0.260 20 V C 1.421 177.476 176.094 -0.065 0.000 1.098 20 V CA 1.271 63.505 62.300 -0.111 0.000 1.121 20 V CB -0.234 31.556 31.823 -0.054 0.000 0.714 20 V HN 0.627 nan 8.190 nan 0.000 0.487 21 D N -0.358 120.003 120.400 -0.066 0.000 2.346 21 D HA 0.003 4.643 4.640 0.000 0.000 0.206 21 D C 1.744 178.020 176.300 -0.041 0.000 1.001 21 D CA 0.635 54.611 54.000 -0.041 0.000 0.871 21 D CB 0.591 41.370 40.800 -0.034 0.000 0.943 21 D HN 0.602 nan 8.370 nan 0.000 0.518 22 E N -0.212 119.949 120.200 -0.065 0.000 2.406 22 E HA 0.039 4.389 4.350 0.000 0.000 0.204 22 E C 2.145 178.706 176.600 -0.065 0.000 0.820 22 E CA 0.009 56.380 56.400 -0.049 0.000 1.136 22 E CB 0.545 30.225 29.700 -0.032 0.000 1.129 22 E HN -0.101 nan 8.360 nan 0.000 0.530 23 V N 1.821 121.644 119.914 -0.151 0.000 2.324 23 V HA -0.240 3.880 4.120 0.000 0.000 0.250 23 V C 2.367 178.407 176.094 -0.090 0.000 1.060 23 V CA 2.340 64.522 62.300 -0.197 0.000 1.042 23 V CB -0.989 30.609 31.823 -0.374 0.000 0.650 23 V HN 0.441 nan 8.190 nan 0.000 0.450 24 G N -0.096 108.678 108.800 -0.043 0.000 2.421 24 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 24 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 24 G C 1.619 176.541 174.900 0.036 0.000 1.171 24 G CA 0.925 46.043 45.100 0.030 0.000 0.775 24 G HN 0.599 nan 8.290 nan 0.000 0.543 25 G N 0.418 109.231 108.800 0.022 0.000 2.422 25 G HA2 -0.075 3.885 3.960 0.000 0.000 0.218 25 G HA3 -0.075 3.885 3.960 0.000 0.000 0.218 25 G C 1.621 176.533 174.900 0.021 0.000 1.140 25 G CA 1.034 46.152 45.100 0.031 0.000 0.775 25 G HN 0.539 nan 8.290 nan 0.000 0.545 26 E N 0.515 120.724 120.200 0.014 0.000 2.072 26 E HA 0.033 4.384 4.350 0.000 0.000 0.191 26 E C 2.925 179.531 176.600 0.010 0.000 0.985 26 E CA 0.682 57.095 56.400 0.021 0.000 0.801 26 E CB -0.142 29.593 29.700 0.060 0.000 0.750 26 E HN 0.398 nan 8.360 nan 0.000 0.452 27 A N 1.404 124.228 122.820 0.006 0.000 1.877 27 A HA -0.165 4.155 4.320 0.000 0.000 0.216 27 A C 2.190 179.793 177.584 0.032 0.000 1.186 27 A CA 1.083 53.126 52.037 0.010 0.000 0.620 27 A CB -0.572 18.426 19.000 -0.003 0.000 0.822 27 A HN 0.226 nan 8.150 nan 0.000 0.443 28 L N 0.192 121.440 121.223 0.042 0.000 2.046 28 L HA -0.004 4.336 4.340 0.000 0.000 0.208 28 L C 2.372 179.224 176.870 -0.030 0.000 1.077 28 L CA 2.364 57.218 54.840 0.023 0.000 0.747 28 L CB -1.137 40.944 42.059 0.038 0.000 0.896 28 L HN 0.299 nan 8.230 nan 0.000 0.432 29 G N -0.812 107.977 108.800 -0.018 0.000 2.421 29 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 29 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 29 G C 1.781 176.654 174.900 -0.045 0.000 1.171 29 G CA 0.775 45.856 45.100 -0.031 0.000 0.775 29 G HN 0.393 nan 8.290 nan 0.000 0.543 30 R N -0.594 119.881 120.500 -0.040 0.000 2.115 30 R HA 0.067 4.407 4.340 0.000 0.000 0.230 30 R C 2.504 178.755 176.300 -0.081 0.000 1.111 30 R CA 0.878 56.935 56.100 -0.071 0.000 0.976 30 R CB -0.434 29.824 30.300 -0.070 0.000 0.870 30 R HN 0.380 nan 8.270 nan 0.000 0.445 31 L N 1.106 122.323 121.223 -0.009 0.000 2.042 31 L HA -0.174 4.167 4.340 0.000 0.000 0.210 31 L C 1.887 178.737 176.870 -0.032 0.000 1.076 31 L CA 1.672 56.551 54.840 0.064 0.000 0.749 31 L CB -0.198 41.926 42.059 0.109 0.000 0.893 31 L HN 0.138 nan 8.230 nan 0.000 0.432 32 L N -1.839 119.346 121.223 -0.064 0.000 2.141 32 L HA -0.158 4.182 4.340 0.000 0.000 0.209 32 L C 2.308 179.116 176.870 -0.104 0.000 1.094 32 L CA 0.697 55.492 54.840 -0.076 0.000 0.763 32 L CB -0.494 41.521 42.059 -0.073 0.000 0.908 32 L HN 0.139 nan 8.230 nan 0.000 0.437 33 V N -1.118 118.723 119.914 -0.121 0.000 2.446 33 V HA -0.140 3.980 4.120 0.000 0.000 0.244 33 V C 2.251 178.212 176.094 -0.221 0.000 1.039 33 V CA 1.055 63.274 62.300 -0.135 0.000 1.045 33 V CB 0.305 32.059 31.823 -0.115 0.000 0.681 33 V HN 0.164 nan 8.190 nan 0.000 0.459 34 V N -1.526 118.176 119.914 -0.354 0.000 2.591 34 V HA -0.065 4.055 4.120 0.000 0.000 0.249 34 V C 0.668 176.256 176.094 -0.843 0.000 1.053 34 V CA 1.161 63.082 62.300 -0.631 0.000 1.068 34 V CB -0.526 30.771 31.823 -0.877 0.000 0.689 34 V HN 0.596 nan 8.190 nan 0.000 0.462 35 Y N 0.495 120.561 120.300 -0.389 0.000 2.748 35 Y HA 0.391 4.941 4.550 0.000 0.000 0.359 35 Y C -1.625 173.753 175.900 -0.870 0.000 1.030 35 Y CA -3.192 54.344 58.100 -0.939 0.000 1.169 35 Y CB 0.384 38.192 38.460 -1.087 0.000 1.127 35 Y HN 0.106 nan 8.280 nan 0.000 0.644 36 P HA -0.208 nan 4.420 nan 0.000 0.218 36 P C 1.188 178.498 177.300 0.016 0.000 1.146 36 P CA 1.706 64.745 63.100 -0.103 0.000 0.813 36 P CB -0.015 31.692 31.700 0.012 0.000 0.778 37 W N 1.321 122.705 121.300 0.139 0.000 2.421 37 W HA -0.097 4.563 4.660 -0.000 0.000 0.270 37 W C 1.668 178.293 176.519 0.177 0.000 1.233 37 W CA 1.633 59.049 57.345 0.118 0.000 1.226 37 W CB -2.502 27.019 29.460 0.102 0.000 1.121 37 W HN -0.035 nan 8.180 nan 0.000 0.579 38 T N -1.581 112.919 114.554 -0.091 0.000 3.007 38 T HA -0.176 4.174 4.350 0.000 0.000 0.270 38 T C 1.523 176.442 174.700 0.366 0.000 1.107 38 T CA 1.498 63.734 62.100 0.227 0.000 1.118 38 T CB -0.569 68.347 68.868 0.080 0.000 0.889 38 T HN 0.472 nan 8.240 nan 0.000 0.506 39 Q N 0.511 120.438 119.800 0.212 0.000 2.291 39 Q HA -0.002 4.338 4.340 0.000 0.000 0.206 39 Q C 2.413 178.516 176.000 0.171 0.000 0.976 39 Q CA 0.865 56.802 55.803 0.223 0.000 0.875 39 Q CB -0.279 28.530 28.738 0.118 0.000 0.927 39 Q HN 0.554 nan 8.270 nan 0.000 0.450 40 R N 0.075 120.630 120.500 0.092 0.000 2.200 40 R HA -0.138 4.202 4.340 0.000 0.000 0.234 40 R C 0.918 177.061 176.300 -0.262 0.000 1.127 40 R CA 1.089 57.127 56.100 -0.102 0.000 0.989 40 R CB 0.010 30.189 30.300 -0.202 0.000 0.869 40 R HN 0.217 nan 8.270 nan 0.000 0.459 41 F N -1.438 118.422 119.950 -0.151 0.000 2.797 41 F HA 0.129 4.656 4.527 0.000 0.000 0.302 41 F C 0.198 175.452 175.800 -0.909 0.000 1.130 41 F CA 0.179 57.884 58.000 -0.492 0.000 1.387 41 F CB 0.564 39.179 39.000 -0.642 0.000 1.107 41 F HN -0.075 nan 8.300 nan 0.000 0.577 42 F N -0.689 119.190 119.950 -0.118 0.000 2.841 42 F HA 0.204 4.731 4.527 0.000 0.000 0.358 42 F C 1.549 177.242 175.800 -0.178 0.000 1.261 42 F CA -0.698 57.056 58.000 -0.409 0.000 1.233 42 F CB -0.370 38.231 39.000 -0.666 0.000 1.008 42 F HN -0.076 nan 8.300 nan 0.000 0.507 43 E N 0.738 120.947 120.200 0.015 0.000 2.118 43 E HA -0.210 4.141 4.350 0.000 0.000 0.195 43 E C 2.168 178.852 176.600 0.140 0.000 0.992 43 E CA 1.739 58.180 56.400 0.069 0.000 0.804 43 E CB 0.213 29.927 29.700 0.022 0.000 0.741 43 E HN 0.413 nan 8.360 nan 0.000 0.458 44 S N -0.451 115.354 115.700 0.174 0.000 2.547 44 S HA -0.090 4.381 4.470 0.000 0.000 0.235 44 S C 1.483 176.320 174.600 0.396 0.000 0.980 44 S CA 0.290 58.636 58.200 0.244 0.000 0.941 44 S CB -0.366 62.976 63.200 0.237 0.000 0.763 44 S HN 0.182 nan 8.310 nan 0.000 0.532 45 F N 2.650 122.665 119.950 0.107 0.000 2.558 45 F HA 0.375 4.902 4.527 0.000 0.000 0.298 45 F C 1.976 177.814 175.800 0.064 0.000 1.119 45 F CA -0.211 57.847 58.000 0.096 0.000 1.451 45 F CB -0.786 38.289 39.000 0.125 0.000 1.091 45 F HN 0.540 nan 8.300 nan 0.000 0.563 46 G N -0.169 108.771 108.800 0.234 0.000 2.445 46 G HA2 -0.224 3.737 3.960 0.000 0.000 0.212 46 G HA3 -0.224 3.737 3.960 0.000 0.000 0.212 46 G C -0.930 174.039 174.900 0.115 0.000 1.217 46 G CA -0.417 44.764 45.100 0.134 0.000 1.002 46 G HN 0.143 nan 8.290 nan 0.000 0.574 47 D N 1.044 121.492 120.400 0.081 0.000 2.382 47 D HA 0.438 5.078 4.640 0.000 0.000 0.259 47 D C 1.142 177.482 176.300 0.067 0.000 1.224 47 D CA 0.260 54.298 54.000 0.063 0.000 0.894 47 D CB 0.136 40.962 40.800 0.043 0.000 1.127 47 D HN 0.503 nan 8.370 nan 0.000 0.487 48 L N 3.008 124.269 121.223 0.063 0.000 3.358 48 L HA 0.082 4.422 4.340 0.000 0.000 0.301 48 L C 1.743 178.634 176.870 0.035 0.000 1.276 48 L CA -0.171 54.701 54.840 0.053 0.000 1.028 48 L CB 0.237 42.337 42.059 0.068 0.000 1.421 48 L HN 0.355 nan 8.230 nan 0.000 0.604 49 S N -1.352 114.367 115.700 0.031 0.000 2.453 49 S HA -0.025 4.446 4.470 0.000 0.000 0.231 49 S C 1.007 175.615 174.600 0.013 0.000 1.005 49 S CA 0.797 59.010 58.200 0.023 0.000 0.949 49 S CB -0.391 62.822 63.200 0.023 0.000 0.774 49 S HN 0.503 nan 8.310 nan 0.000 0.510 50 T N -3.389 111.170 114.554 0.009 0.000 2.883 50 T HA 0.582 4.933 4.350 0.000 0.000 0.296 50 T C -2.807 171.889 174.700 -0.007 0.000 1.117 50 T CA -1.781 60.319 62.100 -0.000 0.000 1.006 50 T CB 1.533 70.400 68.868 -0.000 0.000 1.191 50 T HN -0.249 nan 8.240 nan 0.000 0.508 51 P HA -0.069 nan 4.420 nan 0.000 0.216 51 P C 1.071 178.361 177.300 -0.017 0.000 1.153 51 P CA 1.053 64.138 63.100 -0.025 0.000 0.858 51 P CB 0.045 31.726 31.700 -0.033 0.000 0.789 52 D N -0.860 119.533 120.400 -0.012 0.000 2.117 52 D HA -0.125 4.515 4.640 0.000 0.000 0.197 52 D C 1.961 178.260 176.300 -0.001 0.000 0.987 52 D CA 1.566 55.562 54.000 -0.008 0.000 0.829 52 D CB -0.508 40.288 40.800 -0.007 0.000 0.961 52 D HN 0.069 nan 8.370 nan 0.000 0.460 53 A N 0.782 123.604 122.820 0.003 0.000 1.898 53 A HA -0.118 4.202 4.320 0.000 0.000 0.216 53 A C 2.581 180.175 177.584 0.017 0.000 1.181 53 A CA 1.087 53.131 52.037 0.012 0.000 0.620 53 A CB -0.716 18.295 19.000 0.018 0.000 0.819 53 A HN 0.123 nan 8.150 nan 0.000 0.442 54 V N 0.044 119.965 119.914 0.012 0.000 2.261 54 V HA -0.290 3.830 4.120 0.000 0.000 0.246 54 V C 2.662 178.761 176.094 0.008 0.000 1.047 54 V CA 2.099 64.406 62.300 0.012 0.000 1.015 54 V CB -0.680 31.139 31.823 -0.007 0.000 0.642 54 V HN 0.503 nan 8.190 nan 0.000 0.446 55 M N 0.512 120.110 119.600 -0.002 0.000 2.279 55 M HA -0.035 4.445 4.480 0.000 0.000 0.264 55 M C 2.054 178.355 176.300 0.002 0.000 1.062 55 M CA 1.836 57.135 55.300 -0.003 0.000 1.099 55 M CB -1.643 30.952 32.600 -0.009 0.000 1.394 55 M HN 0.447 nan 8.290 nan 0.000 0.426 56 G N -0.228 108.574 108.800 0.003 0.000 3.088 56 G HA2 -0.064 3.896 3.960 0.000 0.000 0.217 56 G HA3 -0.064 3.896 3.960 0.000 0.000 0.217 56 G C 0.612 175.515 174.900 0.005 0.000 1.159 56 G CA -0.314 44.787 45.100 0.002 0.000 0.760 56 G HN 0.414 nan 8.290 nan 0.000 0.550 57 N N 1.391 120.100 118.700 0.015 0.000 2.434 57 N HA 0.058 4.799 4.740 0.000 0.000 0.268 57 N C -1.473 174.036 175.510 -0.001 0.000 1.256 57 N CA -1.063 51.999 53.050 0.020 0.000 0.914 57 N CB 1.855 40.375 38.487 0.056 0.000 1.088 57 N HN -0.078 nan 8.380 nan 0.000 0.478 58 P HA -0.124 nan 4.420 nan 0.000 0.216 58 P C 1.033 178.281 177.300 -0.086 0.000 1.150 58 P CA 1.251 64.327 63.100 -0.041 0.000 0.837 58 P CB 0.368 32.045 31.700 -0.039 0.000 0.786 59 K N -0.530 119.775 120.400 -0.159 0.000 2.097 59 K HA -0.019 4.301 4.320 0.000 0.000 0.205 59 K C 2.063 178.461 176.600 -0.336 0.000 1.050 59 K CA 0.888 56.932 56.287 -0.405 0.000 0.938 59 K CB -1.328 30.746 32.500 -0.710 0.000 0.718 59 K HN 0.093 nan 8.250 nan 0.000 0.442 60 V N 1.979 121.867 119.914 -0.042 0.000 2.343 60 V HA -0.252 3.868 4.120 0.000 0.000 0.247 60 V C 2.293 178.443 176.094 0.093 0.000 1.051 60 V CA 1.729 64.121 62.300 0.152 0.000 1.036 60 V CB -0.373 31.520 31.823 0.117 0.000 0.654 60 V HN 0.334 nan 8.190 nan 0.000 0.451 61 K N 0.256 120.674 120.400 0.029 0.000 2.002 61 K HA -0.134 4.186 4.320 0.000 0.000 0.209 61 K C 2.353 178.967 176.600 0.024 0.000 1.048 61 K CA 1.556 57.856 56.287 0.021 0.000 0.930 61 K CB -0.497 32.004 32.500 0.001 0.000 0.714 61 K HN 0.456 nan 8.250 nan 0.000 0.438 62 A N 1.023 123.844 122.820 0.001 0.000 1.902 62 A HA -0.241 4.080 4.320 0.000 0.000 0.217 62 A C 2.003 179.620 177.584 0.055 0.000 1.181 62 A CA 1.964 54.005 52.037 0.007 0.000 0.623 62 A CB -0.811 18.172 19.000 -0.029 0.000 0.818 62 A HN 0.401 nan 8.150 nan 0.000 0.443 63 H N -0.434 118.638 119.070 0.005 0.000 2.357 63 H HA 0.011 4.567 4.556 0.000 0.000 0.301 63 H C 2.154 177.575 175.328 0.155 0.000 1.082 63 H CA 1.699 57.825 56.048 0.131 0.000 1.342 63 H CB -0.566 29.391 29.762 0.325 0.000 1.389 63 H HN 0.343 nan 8.280 nan 0.000 0.511 64 G N 0.371 109.230 108.800 0.098 0.000 2.450 64 G HA2 -0.331 3.630 3.960 0.000 0.000 0.220 64 G HA3 -0.331 3.630 3.960 0.000 0.000 0.220 64 G C 1.702 176.618 174.900 0.028 0.000 1.130 64 G CA 0.833 45.966 45.100 0.054 0.000 0.760 64 G HN 0.449 nan 8.290 nan 0.000 0.557 65 K N 0.528 120.938 120.400 0.017 0.000 2.097 65 K HA -0.081 4.239 4.320 0.000 0.000 0.206 65 K C 2.449 179.066 176.600 0.028 0.000 1.049 65 K CA 1.307 57.608 56.287 0.023 0.000 0.933 65 K CB -0.129 32.379 32.500 0.014 0.000 0.717 65 K HN 0.249 nan 8.250 nan 0.000 0.442 66 K N 0.062 120.447 120.400 -0.024 0.000 2.057 66 K HA -0.088 4.232 4.320 0.000 0.000 0.206 66 K C 2.017 178.622 176.600 0.010 0.000 1.050 66 K CA 1.327 57.597 56.287 -0.027 0.000 0.935 66 K CB -0.062 32.384 32.500 -0.089 0.000 0.715 66 K HN -0.039 nan 8.250 nan 0.000 0.439 67 V N 2.237 122.143 119.914 -0.013 0.000 2.287 67 V HA -0.255 3.865 4.120 0.000 0.000 0.248 67 V C 2.238 178.530 176.094 0.330 0.000 1.053 67 V CA 1.456 63.838 62.300 0.137 0.000 1.027 67 V CB -0.454 31.476 31.823 0.179 0.000 0.646 67 V HN 0.370 nan 8.190 nan 0.000 0.447 68 L N 0.898 122.298 121.223 0.296 0.000 2.046 68 L HA -0.116 4.224 4.340 0.000 0.000 0.208 68 L C 2.462 179.575 176.870 0.406 0.000 1.077 68 L CA 2.519 57.598 54.840 0.399 0.000 0.747 68 L CB -1.619 40.562 42.059 0.204 0.000 0.896 68 L HN 0.436 nan 8.230 nan 0.000 0.432 69 G N -0.897 108.044 108.800 0.234 0.000 2.450 69 G HA2 -0.263 3.698 3.960 0.000 0.000 0.220 69 G HA3 -0.263 3.698 3.960 0.000 0.000 0.220 69 G C 1.668 176.657 174.900 0.147 0.000 1.130 69 G CA 0.916 46.123 45.100 0.179 0.000 0.760 69 G HN 0.581 nan 8.290 nan 0.000 0.557 70 A N 0.259 123.152 122.820 0.121 0.000 1.898 70 A HA 0.208 4.528 4.320 0.000 0.000 0.216 70 A C 2.131 179.741 177.584 0.045 0.000 1.181 70 A CA 1.111 53.142 52.037 -0.011 0.000 0.620 70 A CB -0.464 18.537 19.000 0.002 0.000 0.819 70 A HN 0.272 nan 8.150 nan 0.000 0.442 71 F N 0.894 120.972 119.950 0.213 0.000 2.134 71 F HA -0.147 4.380 4.527 0.000 0.000 0.299 71 F C 2.826 178.609 175.800 -0.028 0.000 1.097 71 F CA 1.720 59.809 58.000 0.150 0.000 1.264 71 F CB -0.404 38.697 39.000 0.168 0.000 1.001 71 F HN 0.139 nan 8.300 nan 0.000 0.479 72 S N -0.292 115.595 115.700 0.312 0.000 2.383 72 S HA -0.223 4.247 4.470 0.000 0.000 0.229 72 S C 1.591 176.222 174.600 0.051 0.000 1.030 72 S CA 1.597 59.929 58.200 0.221 0.000 1.002 72 S CB -0.426 63.032 63.200 0.430 0.000 0.829 72 S HN 0.341 nan 8.310 nan 0.000 0.467 73 D N 1.037 121.456 120.400 0.032 0.000 2.097 73 D HA -0.030 4.610 4.640 0.000 0.000 0.195 73 D C 2.181 178.473 176.300 -0.012 0.000 0.989 73 D CA 1.333 55.322 54.000 -0.019 0.000 0.827 73 D CB -0.771 39.917 40.800 -0.186 0.000 0.966 73 D HN 0.408 nan 8.370 nan 0.000 0.456 74 G N 0.309 109.079 108.800 -0.048 0.000 2.440 74 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 74 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 74 G C 1.673 176.571 174.900 -0.003 0.000 1.154 74 G CA 0.394 45.548 45.100 0.089 0.000 0.767 74 G HN 0.273 nan 8.290 nan 0.000 0.552 75 L N 0.596 121.747 121.223 -0.120 0.000 2.191 75 L HA -0.018 4.323 4.340 0.000 0.000 0.212 75 L C 3.125 179.882 176.870 -0.189 0.000 1.103 75 L CA 0.846 55.549 54.840 -0.228 0.000 0.769 75 L CB -0.155 41.618 42.059 -0.476 0.000 0.908 75 L HN 0.322 nan 8.230 nan 0.000 0.438 76 A N -2.221 120.484 122.820 -0.193 0.000 2.218 76 A HA -0.018 4.302 4.320 0.000 0.000 0.209 76 A C 0.807 178.015 177.584 -0.627 0.000 1.168 76 A CA 0.462 52.288 52.037 -0.352 0.000 0.804 76 A CB -0.180 18.604 19.000 -0.360 0.000 0.834 76 A HN 0.426 nan 8.150 nan 0.000 0.482 77 H N -0.547 118.479 119.070 -0.074 0.000 2.716 77 H HA 0.261 4.817 4.556 0.000 0.000 0.230 77 H C 0.563 175.859 175.328 -0.052 0.000 1.401 77 H CA -0.329 55.680 56.048 -0.065 0.000 1.168 77 H CB 0.047 29.759 29.762 -0.084 0.000 1.935 77 H HN 0.269 nan 8.280 nan 0.000 0.538 78 L N -0.334 120.886 121.223 -0.005 0.000 2.191 78 L HA -0.151 4.189 4.340 0.000 0.000 0.212 78 L C 1.230 178.097 176.870 -0.004 0.000 1.103 78 L CA 1.283 56.113 54.840 -0.017 0.000 0.769 78 L CB 0.048 42.070 42.059 -0.061 0.000 0.908 78 L HN 0.145 nan 8.230 nan 0.000 0.438 79 D N -0.757 119.648 120.400 0.009 0.000 2.355 79 D HA -0.066 4.574 4.640 0.000 0.000 0.218 79 D C 0.654 176.961 176.300 0.012 0.000 1.004 79 D CA 0.658 54.663 54.000 0.007 0.000 0.880 79 D CB -0.009 40.797 40.800 0.009 0.000 0.911 79 D HN 0.109 nan 8.370 nan 0.000 0.528 80 N N -0.022 118.695 118.700 0.029 0.000 2.651 80 N HA 0.127 4.867 4.740 0.000 0.000 0.277 80 N C 0.510 176.027 175.510 0.013 0.000 1.787 80 N CA -0.033 53.020 53.050 0.005 0.000 0.818 80 N CB -0.019 38.457 38.487 -0.019 0.000 1.316 80 N HN -0.084 nan 8.380 nan 0.000 0.503 81 L N 0.169 121.420 121.223 0.047 0.000 2.083 81 L HA -0.088 4.253 4.340 0.000 0.000 0.209 81 L C 1.974 178.933 176.870 0.149 0.000 1.083 81 L CA 1.127 56.053 54.840 0.142 0.000 0.752 81 L CB -0.075 42.043 42.059 0.098 0.000 0.899 81 L HN 0.294 nan 8.230 nan 0.000 0.433 82 K N -0.024 120.387 120.400 0.019 0.000 2.026 82 K HA -0.121 4.199 4.320 0.000 0.000 0.208 82 K C 2.157 178.687 176.600 -0.116 0.000 1.048 82 K CA 1.380 57.627 56.287 -0.067 0.000 0.929 82 K CB -0.532 31.883 32.500 -0.141 0.000 0.713 82 K HN 0.379 nan 8.250 nan 0.000 0.439 83 G N 0.459 109.188 108.800 -0.119 0.000 2.421 83 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 83 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 83 G C 1.479 176.278 174.900 -0.168 0.000 1.171 83 G CA 1.334 46.346 45.100 -0.147 0.000 0.775 83 G HN 0.213 nan 8.290 nan 0.000 0.543 84 T N 0.980 115.419 114.554 -0.192 0.000 2.699 84 T HA -0.134 4.216 4.350 0.000 0.000 0.268 84 T C 1.735 176.175 174.700 -0.433 0.000 1.036 84 T CA 1.181 63.072 62.100 -0.349 0.000 1.147 84 T CB -0.312 68.318 68.868 -0.397 0.000 0.862 84 T HN 0.252 nan 8.240 nan 0.000 0.446 85 F N 0.639 120.477 119.950 -0.187 0.000 2.693 85 F HA 0.487 5.014 4.527 0.000 0.000 0.303 85 F C 2.070 177.761 175.800 -0.182 0.000 1.097 85 F CA -0.439 57.441 58.000 -0.200 0.000 1.330 85 F CB -0.470 38.380 39.000 -0.251 0.000 1.067 85 F HN 0.083 nan 8.300 nan 0.000 0.565 86 A N 0.092 122.878 122.820 -0.057 0.000 1.884 86 A HA -0.250 4.070 4.320 0.000 0.000 0.219 86 A C 2.351 179.903 177.584 -0.053 0.000 1.197 86 A CA 2.689 54.678 52.037 -0.079 0.000 0.637 86 A CB -1.221 17.710 19.000 -0.115 0.000 0.827 86 A HN 0.307 nan 8.150 nan 0.000 0.450 87 T N 0.231 114.748 114.554 -0.062 0.000 2.746 87 T HA -0.082 4.269 4.350 0.000 0.000 0.267 87 T C 1.786 176.483 174.700 -0.006 0.000 1.039 87 T CA 1.524 63.599 62.100 -0.042 0.000 1.142 87 T CB -0.373 68.462 68.868 -0.056 0.000 0.866 87 T HN 0.372 nan 8.240 nan 0.000 0.444 88 L N 0.657 121.891 121.223 0.018 0.000 2.141 88 L HA -0.054 4.287 4.340 0.000 0.000 0.209 88 L C 2.825 179.769 176.870 0.123 0.000 1.094 88 L CA 0.836 55.745 54.840 0.116 0.000 0.763 88 L CB -0.496 41.637 42.059 0.124 0.000 0.908 88 L HN 0.268 nan 8.230 nan 0.000 0.437 89 S N -0.384 115.312 115.700 -0.008 0.000 2.368 89 S HA -0.219 4.251 4.470 0.000 0.000 0.224 89 S C 2.036 176.591 174.600 -0.075 0.000 1.029 89 S CA 1.311 59.459 58.200 -0.087 0.000 0.988 89 S CB -0.154 62.996 63.200 -0.084 0.000 0.838 89 S HN 0.397 nan 8.310 nan 0.000 0.462 90 E N 0.621 120.788 120.200 -0.054 0.000 2.110 90 E HA -0.143 4.208 4.350 0.000 0.000 0.193 90 E C 2.114 178.664 176.600 -0.083 0.000 0.988 90 E CA 1.048 57.403 56.400 -0.076 0.000 0.804 90 E CB -0.385 29.284 29.700 -0.051 0.000 0.745 90 E HN 0.520 nan 8.360 nan 0.000 0.458 91 L N 0.586 121.784 121.223 -0.042 0.000 2.027 91 L HA -0.153 4.187 4.340 0.000 0.000 0.206 91 L C 2.145 178.922 176.870 -0.156 0.000 1.074 91 L CA 2.052 56.836 54.840 -0.093 0.000 0.745 91 L CB -0.610 41.396 42.059 -0.087 0.000 0.898 91 L HN 0.121 nan 8.230 nan 0.000 0.433 92 H N -2.008 117.017 119.070 -0.076 0.000 2.428 92 H HA -0.032 4.524 4.556 0.000 0.000 0.296 92 H C 2.155 177.469 175.328 -0.022 0.000 1.062 92 H CA 1.646 57.692 56.048 -0.004 0.000 1.350 92 H CB -0.304 29.509 29.762 0.085 0.000 1.403 92 H HN 0.407 nan 8.280 nan 0.000 0.533 93 C N -0.261 118.988 119.300 -0.085 0.000 2.611 93 C HA 0.003 4.464 4.460 0.000 0.000 0.283 93 C C 2.186 176.942 174.990 -0.389 0.000 1.340 93 C CA 0.331 59.119 59.018 -0.384 0.000 1.716 93 C CB 0.005 27.221 27.740 -0.874 0.000 2.134 93 C HN 0.593 nan 8.230 nan 0.000 0.526 94 D N 0.673 120.878 120.400 -0.326 0.000 2.194 94 D HA -0.088 4.552 4.640 0.000 0.000 0.204 94 D C 2.035 178.089 176.300 -0.409 0.000 0.964 94 D CA 0.996 54.817 54.000 -0.298 0.000 0.846 94 D CB -0.212 40.509 40.800 -0.132 0.000 0.962 94 D HN 0.537 nan 8.370 nan 0.000 0.490 95 K N 0.427 120.640 120.400 -0.312 0.000 2.141 95 K HA 0.092 4.412 4.320 0.000 0.000 0.202 95 K C 2.061 178.544 176.600 -0.195 0.000 1.045 95 K CA 0.181 56.347 56.287 -0.202 0.000 0.971 95 K CB 0.274 32.706 32.500 -0.114 0.000 0.795 95 K HN -0.003 nan 8.250 nan 0.000 0.459 96 L N -0.122 120.988 121.223 -0.189 0.000 2.416 96 L HA 0.091 4.431 4.340 0.000 0.000 0.216 96 L C -0.088 176.902 176.870 0.201 0.000 1.098 96 L CA 0.006 54.854 54.840 0.014 0.000 0.840 96 L CB -0.096 41.924 42.059 -0.065 0.000 0.981 96 L HN 0.341 nan 8.230 nan 0.000 0.462 97 H N -0.572 118.615 119.070 0.195 0.000 2.713 97 H HA -0.111 4.445 4.556 0.000 0.000 0.311 97 H C -0.078 175.432 175.328 0.303 0.000 1.175 97 H CA 0.103 56.317 56.048 0.277 0.000 1.143 97 H CB -2.011 27.884 29.762 0.221 0.000 1.434 97 H HN 0.048 nan 8.280 nan 0.000 0.418 98 V N 1.085 121.140 119.914 0.234 0.000 2.572 98 V HA -0.031 4.089 4.120 0.000 0.000 0.291 98 V C 1.181 177.266 176.094 -0.014 0.000 1.039 98 V CA 0.043 62.336 62.300 -0.012 0.000 1.055 98 V CB 1.201 32.898 31.823 -0.210 0.000 0.969 98 V HN 0.375 nan 8.190 nan 0.000 0.482 99 D N 7.329 127.698 120.400 -0.051 0.000 2.458 99 D HA 0.097 4.738 4.640 0.000 0.000 0.243 99 D C -1.041 174.977 176.300 -0.471 0.000 1.146 99 D CA -1.046 52.835 54.000 -0.198 0.000 0.877 99 D CB 1.251 41.982 40.800 -0.116 0.000 1.176 99 D HN 0.306 nan 8.370 nan 0.000 0.461 100 P HA -0.209 nan 4.420 nan 0.000 0.219 100 P C 0.995 178.081 177.300 -0.357 0.000 1.146 100 P CA 0.961 63.702 63.100 -0.598 0.000 0.808 100 P CB 0.250 31.906 31.700 -0.072 0.000 0.779 101 E N 0.827 120.901 120.200 -0.211 0.000 2.160 101 E HA -0.191 4.159 4.350 0.000 0.000 0.195 101 E C 1.857 178.405 176.600 -0.088 0.000 0.991 101 E CA 1.376 57.717 56.400 -0.098 0.000 0.810 101 E CB -0.887 28.771 29.700 -0.070 0.000 0.742 101 E HN 0.139 nan 8.360 nan 0.000 0.466 102 N N -0.370 118.243 118.700 -0.145 0.000 2.223 102 N HA -0.130 4.610 4.740 0.000 0.000 0.185 102 N C 1.343 176.873 175.510 0.034 0.000 1.016 102 N CA 0.998 54.016 53.050 -0.054 0.000 0.863 102 N CB -0.283 38.194 38.487 -0.016 0.000 0.983 102 N HN 0.238 nan 8.380 nan 0.000 0.429 103 F N 1.462 121.428 119.950 0.027 0.000 2.146 103 F HA -0.019 4.509 4.527 0.000 0.000 0.298 103 F C 2.490 178.305 175.800 0.024 0.000 1.096 103 F CA 0.569 58.570 58.000 0.001 0.000 1.275 103 F CB -0.785 38.191 39.000 -0.041 0.000 1.008 103 F HN -0.087 nan 8.300 nan 0.000 0.480 104 R N 0.303 120.917 120.500 0.191 0.000 2.081 104 R HA -0.076 4.264 4.340 0.000 0.000 0.235 104 R C 2.250 178.602 176.300 0.086 0.000 1.131 104 R CA 0.951 57.124 56.100 0.122 0.000 0.960 104 R CB -0.659 29.684 30.300 0.072 0.000 0.856 104 R HN 0.262 nan 8.270 nan 0.000 0.436 105 L N -0.324 120.911 121.223 0.020 0.000 2.027 105 L HA -0.164 4.176 4.340 0.000 0.000 0.206 105 L C 2.157 179.072 176.870 0.075 0.000 1.074 105 L CA 0.775 55.578 54.840 -0.061 0.000 0.745 105 L CB -0.565 41.268 42.059 -0.377 0.000 0.898 105 L HN 0.220 nan 8.230 nan 0.000 0.433 106 L N 0.455 121.756 121.223 0.129 0.000 2.083 106 L HA -0.076 4.264 4.340 0.000 0.000 0.209 106 L C 2.335 179.313 176.870 0.180 0.000 1.083 106 L CA 2.079 57.028 54.840 0.182 0.000 0.752 106 L CB -1.123 41.080 42.059 0.240 0.000 0.899 106 L HN 0.142 nan 8.230 nan 0.000 0.433 107 G N -0.814 108.112 108.800 0.210 0.000 2.418 107 G HA2 -0.314 3.647 3.960 0.000 0.000 0.217 107 G HA3 -0.314 3.647 3.960 0.000 0.000 0.217 107 G C 1.440 176.411 174.900 0.118 0.000 1.158 107 G CA 0.846 46.063 45.100 0.195 0.000 0.771 107 G HN 0.450 nan 8.290 nan 0.000 0.545 108 N N 0.123 118.895 118.700 0.120 0.000 2.270 108 N HA -0.056 4.684 4.740 0.000 0.000 0.181 108 N C 2.284 177.848 175.510 0.091 0.000 1.016 108 N CA 0.709 53.826 53.050 0.111 0.000 0.870 108 N CB -0.302 38.255 38.487 0.117 0.000 0.979 108 N HN 0.185 nan 8.380 nan 0.000 0.431 109 V N 1.110 121.088 119.914 0.107 0.000 2.427 109 V HA -0.146 3.974 4.120 0.000 0.000 0.248 109 V C 2.262 178.359 176.094 0.005 0.000 1.051 109 V CA 0.907 63.253 62.300 0.076 0.000 1.048 109 V CB -0.460 31.435 31.823 0.120 0.000 0.666 109 V HN 0.217 nan 8.190 nan 0.000 0.456 110 L N 0.072 121.285 121.223 -0.015 0.000 2.046 110 L HA -0.096 4.244 4.340 0.000 0.000 0.208 110 L C 2.357 179.160 176.870 -0.112 0.000 1.077 110 L CA 1.867 56.646 54.840 -0.102 0.000 0.747 110 L CB -0.616 41.294 42.059 -0.249 0.000 0.896 110 L HN 0.120 nan 8.230 nan 0.000 0.432 111 V N -0.981 118.901 119.914 -0.054 0.000 2.332 111 V HA -0.373 3.747 4.120 0.000 0.000 0.248 111 V C 2.690 178.654 176.094 -0.218 0.000 1.055 111 V CA 1.959 64.215 62.300 -0.074 0.000 1.038 111 V CB -0.922 30.969 31.823 0.112 0.000 0.651 111 V HN 0.658 nan 8.190 nan 0.000 0.450 112 C N -0.679 118.560 119.300 -0.102 0.000 2.413 112 C HA -0.123 4.337 4.460 0.000 0.000 0.276 112 C C 2.756 177.667 174.990 -0.132 0.000 1.248 112 C CA 1.026 59.979 59.018 -0.109 0.000 1.742 112 C CB -0.853 26.852 27.740 -0.058 0.000 2.017 112 C HN 0.458 nan 8.230 nan 0.000 0.481 113 V N 0.708 120.563 119.914 -0.099 0.000 2.427 113 V HA -0.191 3.929 4.120 0.000 0.000 0.248 113 V C 2.302 178.389 176.094 -0.011 0.000 1.051 113 V CA 1.680 63.980 62.300 -0.000 0.000 1.048 113 V CB -0.558 31.261 31.823 -0.007 0.000 0.666 113 V HN 0.557 nan 8.190 nan 0.000 0.456 114 L N 0.038 121.123 121.223 -0.229 0.000 2.083 114 L HA -0.147 4.193 4.340 0.000 0.000 0.209 114 L C 2.705 179.327 176.870 -0.413 0.000 1.083 114 L CA 1.539 56.209 54.840 -0.284 0.000 0.752 114 L CB -0.761 40.967 42.059 -0.551 0.000 0.899 114 L HN 0.373 nan 8.230 nan 0.000 0.433 115 A N -1.214 121.157 122.820 -0.747 0.000 1.930 115 A HA -0.254 4.066 4.320 0.000 0.000 0.217 115 A C 2.201 179.762 177.584 -0.038 0.000 1.175 115 A CA 1.402 53.148 52.037 -0.486 0.000 0.627 115 A CB -0.882 17.933 19.000 -0.308 0.000 0.815 115 A HN 0.486 nan 8.150 nan 0.000 0.443 116 H N -1.736 117.254 119.070 -0.134 0.000 2.353 116 H HA -0.158 4.398 4.556 0.000 0.000 0.300 116 H C 2.045 177.280 175.328 -0.155 0.000 1.090 116 H CA 1.609 57.590 56.048 -0.112 0.000 1.327 116 H CB -0.060 29.636 29.762 -0.110 0.000 1.383 116 H HN 0.657 nan 8.280 nan 0.000 0.508 117 H N -1.031 117.920 119.070 -0.198 0.000 2.363 117 H HA -0.093 4.463 4.556 0.000 0.000 0.301 117 H C 1.662 176.703 175.328 -0.478 0.000 1.074 117 H CA 1.270 57.059 56.048 -0.431 0.000 1.354 117 H CB 0.018 29.420 29.762 -0.600 0.000 1.397 117 H HN 0.363 nan 8.280 nan 0.000 0.516 118 F N 0.231 120.204 119.950 0.039 0.000 2.754 118 F HA 0.154 4.681 4.527 0.000 0.000 0.297 118 F C 1.956 177.800 175.800 0.074 0.000 1.122 118 F CA 0.520 58.560 58.000 0.067 0.000 1.400 118 F CB 0.045 39.129 39.000 0.139 0.000 1.117 118 F HN 0.240 nan 8.300 nan 0.000 0.587 119 G N 1.052 109.967 108.800 0.190 0.000 2.622 119 G HA2 -0.502 3.458 3.960 0.000 0.000 0.307 119 G HA3 -0.502 3.458 3.960 0.000 0.000 0.307 119 G C 1.215 176.233 174.900 0.197 0.000 1.226 119 G CA 0.776 45.963 45.100 0.146 0.000 0.997 119 G HN 0.321 nan 8.290 nan 0.000 0.551 120 K N 0.739 121.223 120.400 0.140 0.000 2.280 120 K HA -0.044 4.276 4.320 0.000 0.000 0.202 120 K C 2.343 179.027 176.600 0.141 0.000 1.047 120 K CA 1.992 58.353 56.287 0.124 0.000 0.942 120 K CB -0.187 32.362 32.500 0.082 0.000 0.739 120 K HN 0.572 nan 8.250 nan 0.000 0.457 121 E N -0.554 119.755 120.200 0.182 0.000 2.204 121 E HA -0.156 4.194 4.350 0.000 0.000 0.194 121 E C -0.209 176.490 176.600 0.165 0.000 0.989 121 E CA 0.358 56.860 56.400 0.170 0.000 0.824 121 E CB 0.029 29.875 29.700 0.243 0.000 0.756 121 E HN 0.222 nan 8.360 nan 0.000 0.477 122 F N 2.496 122.500 119.950 0.091 0.000 2.659 122 F HA 0.074 4.602 4.527 0.000 0.000 0.360 122 F C 0.246 176.077 175.800 0.051 0.000 1.218 122 F CA -0.281 57.750 58.000 0.051 0.000 1.317 122 F CB -0.501 38.552 39.000 0.090 0.000 1.697 122 F HN -0.174 nan 8.300 nan 0.000 0.637 123 T N 1.327 115.808 114.554 -0.122 0.000 2.802 123 T HA 0.141 4.491 4.350 0.000 0.000 0.305 123 T C -1.570 173.032 174.700 -0.163 0.000 1.053 123 T CA -1.300 60.747 62.100 -0.089 0.000 1.058 123 T CB 0.968 69.799 68.868 -0.063 0.000 0.988 123 T HN 0.158 nan 8.240 nan 0.000 0.539 124 P HA -0.000 nan 4.420 nan 0.000 0.215 124 P C -1.486 175.760 177.300 -0.090 0.000 1.153 124 P CA 1.128 64.193 63.100 -0.057 0.000 0.853 124 P CB -1.010 30.682 31.700 -0.012 0.000 0.788 125 P HA -0.097 nan 4.420 nan 0.000 0.216 125 P C 1.580 178.810 177.300 -0.116 0.000 1.153 125 P CA 1.043 64.097 63.100 -0.077 0.000 0.848 125 P CB -0.366 31.300 31.700 -0.057 0.000 0.787 126 V N 0.007 119.807 119.914 -0.191 0.000 2.358 126 V HA -0.271 3.849 4.120 0.000 0.000 0.246 126 V C 2.695 178.606 176.094 -0.306 0.000 1.047 126 V CA 1.954 64.111 62.300 -0.237 0.000 1.035 126 V CB -1.228 30.394 31.823 -0.335 0.000 0.658 126 V HN 0.198 nan 8.190 nan 0.000 0.452 127 Q N 0.225 119.703 119.800 -0.538 0.000 2.096 127 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 127 Q C 2.238 178.239 176.000 0.002 0.000 0.982 127 Q CA 2.169 57.776 55.803 -0.326 0.000 0.850 127 Q CB -0.332 28.330 28.738 -0.126 0.000 0.901 127 Q HN 0.602 nan 8.270 nan 0.000 0.422 128 A N 0.878 123.682 122.820 -0.026 0.000 1.908 128 A HA -0.172 4.148 4.320 0.000 0.000 0.218 128 A C 2.303 179.898 177.584 0.017 0.000 1.181 128 A CA 1.912 53.957 52.037 0.014 0.000 0.627 128 A CB -1.054 17.944 19.000 -0.004 0.000 0.818 128 A HN 0.608 nan 8.150 nan 0.000 0.445 129 A N -1.730 121.079 122.820 -0.019 0.000 1.873 129 A HA -0.060 4.260 4.320 0.000 0.000 0.215 129 A C 2.089 179.619 177.584 -0.090 0.000 1.186 129 A CA 1.502 53.498 52.037 -0.068 0.000 0.616 129 A CB -0.791 18.134 19.000 -0.124 0.000 0.823 129 A HN 0.563 nan 8.150 nan 0.000 0.442 130 Y N 0.354 120.653 120.300 -0.000 0.000 2.274 130 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 130 Y C 2.788 178.735 175.900 0.080 0.000 1.145 130 Y CA 1.666 59.807 58.100 0.067 0.000 1.203 130 Y CB 0.005 38.578 38.460 0.187 0.000 0.984 130 Y HN 0.331 nan 8.280 nan 0.000 0.533 131 Q N 0.354 120.272 119.800 0.197 0.000 2.119 131 Q HA -0.177 4.163 4.340 0.000 0.000 0.201 131 Q C 2.004 178.056 176.000 0.088 0.000 0.972 131 Q CA 1.290 57.182 55.803 0.148 0.000 0.847 131 Q CB -0.257 28.554 28.738 0.122 0.000 0.903 131 Q HN 0.504 nan 8.270 nan 0.000 0.433 132 K N 0.012 120.440 120.400 0.047 0.000 2.057 132 K HA -0.087 4.234 4.320 0.000 0.000 0.207 132 K C 2.212 178.800 176.600 -0.019 0.000 1.049 132 K CA 1.188 57.480 56.287 0.007 0.000 0.931 132 K CB -0.055 32.442 32.500 -0.004 0.000 0.714 132 K HN -0.020 nan 8.250 nan 0.000 0.440 133 V N 1.366 121.262 119.914 -0.030 0.000 2.295 133 V HA -0.224 3.896 4.120 0.000 0.000 0.246 133 V C 2.374 178.499 176.094 0.053 0.000 1.049 133 V CA 1.937 64.217 62.300 -0.033 0.000 1.024 133 V CB -0.482 31.271 31.823 -0.117 0.000 0.648 133 V HN 0.256 nan 8.190 nan 0.000 0.447 134 V N -0.826 119.167 119.914 0.132 0.000 2.515 134 V HA -0.085 4.035 4.120 0.000 0.000 0.250 134 V C 2.434 178.583 176.094 0.093 0.000 1.058 134 V CA 1.787 64.199 62.300 0.186 0.000 1.064 134 V CB -1.263 30.692 31.823 0.220 0.000 0.675 134 V HN 0.374 nan 8.190 nan 0.000 0.461 135 A N 1.446 124.303 122.820 0.061 0.000 1.898 135 A HA 0.094 4.414 4.320 0.000 0.000 0.216 135 A C 2.398 179.973 177.584 -0.014 0.000 1.181 135 A CA 1.836 53.895 52.037 0.035 0.000 0.620 135 A CB -1.477 17.542 19.000 0.032 0.000 0.819 135 A HN 0.686 nan 8.150 nan 0.000 0.442 136 G N -0.515 108.258 108.800 -0.044 0.000 2.418 136 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 136 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 136 G C 1.508 176.311 174.900 -0.161 0.000 1.158 136 G CA 1.259 46.309 45.100 -0.083 0.000 0.771 136 G HN 0.308 nan 8.290 nan 0.000 0.545 137 V N 1.486 121.263 119.914 -0.228 0.000 2.343 137 V HA -0.116 4.004 4.120 0.000 0.000 0.247 137 V C 3.320 179.088 176.094 -0.543 0.000 1.051 137 V CA 2.029 63.980 62.300 -0.582 0.000 1.036 137 V CB -0.817 30.670 31.823 -0.559 0.000 0.654 137 V HN 0.477 nan 8.190 nan 0.000 0.451 138 A N 0.514 123.198 122.820 -0.227 0.000 1.902 138 A HA -0.292 4.028 4.320 0.000 0.000 0.217 138 A C 2.068 179.634 177.584 -0.030 0.000 1.181 138 A CA 2.329 54.314 52.037 -0.087 0.000 0.623 138 A CB -0.901 18.163 19.000 0.105 0.000 0.818 138 A HN 0.645 nan 8.150 nan 0.000 0.443 139 N N 0.170 118.871 118.700 0.001 0.000 2.104 139 N HA -0.101 4.639 4.740 0.000 0.000 0.190 139 N C 1.718 177.260 175.510 0.053 0.000 1.024 139 N CA 2.065 55.179 53.050 0.108 0.000 0.853 139 N CB -0.340 38.202 38.487 0.092 0.000 1.008 139 N HN 0.354 nan 8.380 nan 0.000 0.424 140 A N 0.415 123.169 122.820 -0.111 0.000 1.902 140 A HA -0.056 4.264 4.320 0.000 0.000 0.217 140 A C 2.298 179.760 177.584 -0.204 0.000 1.181 140 A CA 1.074 53.034 52.037 -0.129 0.000 0.623 140 A CB -0.873 18.001 19.000 -0.210 0.000 0.818 140 A HN 0.392 nan 8.150 nan 0.000 0.443 141 L N -0.974 119.966 121.223 -0.471 0.000 2.201 141 L HA -0.131 4.210 4.340 0.000 0.000 0.212 141 L C 2.676 179.305 176.870 -0.403 0.000 1.105 141 L CA 0.898 55.349 54.840 -0.649 0.000 0.775 141 L CB -0.224 41.021 42.059 -1.356 0.000 0.913 141 L HN 0.432 nan 8.230 nan 0.000 0.440 142 A N -2.054 120.711 122.820 -0.091 0.000 2.251 142 A HA -0.125 4.195 4.320 0.000 0.000 0.209 142 A C 1.989 179.350 177.584 -0.372 0.000 1.187 142 A CA 0.075 52.200 52.037 0.146 0.000 0.823 142 A CB -0.776 18.459 19.000 0.392 0.000 0.846 142 A HN 0.424 nan 8.150 nan 0.000 0.486 143 H N 1.008 119.863 119.070 -0.359 0.000 2.353 143 H HA -0.134 4.423 4.556 0.000 0.000 0.298 143 H C 1.063 176.209 175.328 -0.303 0.000 1.103 143 H CA 1.823 57.670 56.048 -0.335 0.000 1.293 143 H CB 0.164 29.859 29.762 -0.111 0.000 1.372 143 H HN 0.220 nan 8.280 nan 0.000 0.501 144 K N 0.470 120.731 120.400 -0.231 0.000 2.442 144 K HA -0.124 4.197 4.320 0.000 0.000 0.198 144 K C 1.612 178.060 176.600 -0.253 0.000 1.044 144 K CA 0.564 56.717 56.287 -0.223 0.000 0.948 144 K CB -0.407 31.961 32.500 -0.220 0.000 0.762 144 K HN 0.471 nan 8.250 nan 0.000 0.472 145 Y N -0.141 120.026 120.300 -0.222 0.000 2.523 145 Y HA 0.014 4.564 4.550 0.000 0.000 0.279 145 Y C 1.055 176.934 175.900 -0.035 0.000 1.139 145 Y CA -0.103 57.929 58.100 -0.113 0.000 1.296 145 Y CB -0.072 38.346 38.460 -0.071 0.000 1.045 145 Y HN 0.058 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.073 119.070 0.005 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.004 56.048 -0.074 0.000 1.023 146 H CB 0.000 29.669 29.762 -0.156 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496