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 2bg8_1_A DATA FIRST_RESID 33 DATA SEQUENCE TVIKNETGTI SISXQLNKNV WVHTELGSFX XEXAVPSNGL VLNTSKGLVL DATA SEQUENCE VDSSWDDKLT KELIEMVEXK KFQKRXVTDV IITHAHADCI GGIKTLKERX DATA SEQUENCE GIKAHSTALT AELAKKNGXX XXXXXXXXXX XXXXYEEPLG DLQTVTNLKF DATA SEQUENCE GNMKVETFYP GKGHTEDNIV VWLXXXPQYX XXNILVGGXL VKSTSAKDLG DATA SEQUENCE NVADAYVNEW STSIENVLKR YRNINAVVPG HGEXXXXXXX XXXXVGDKGL DATA SEQUENCE LLHTLDLLK 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.715 174.700 0.024 0.000 1.109 33 T CA 0.000 62.078 62.100 -0.038 0.000 1.349 33 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 34 V N 3.858 123.824 119.914 0.086 0.000 2.495 34 V HA 0.706 4.826 4.120 -0.000 0.000 0.298 34 V C -0.592 175.592 176.094 0.150 0.000 1.031 34 V CA -0.876 61.507 62.300 0.138 0.000 0.871 34 V CB 1.781 33.652 31.823 0.080 0.000 0.988 34 V HN 0.754 nan 8.190 nan 0.000 0.432 35 I N 4.695 125.374 120.570 0.182 0.000 2.433 35 I HA 0.569 4.738 4.170 -0.000 0.000 0.292 35 I C 0.066 176.230 176.117 0.079 0.000 1.001 35 I CA -0.211 61.151 61.300 0.103 0.000 1.119 35 I CB 1.767 39.802 38.000 0.058 0.000 1.289 35 I HN 0.576 nan 8.210 nan 0.000 0.438 36 K N 4.023 124.452 120.400 0.050 0.000 2.400 36 K HA 0.551 4.871 4.320 -0.000 0.000 0.246 36 K C -0.905 175.710 176.600 0.024 0.000 0.995 36 K CA -1.147 55.167 56.287 0.044 0.000 0.840 36 K CB 1.671 34.198 32.500 0.045 0.000 1.293 36 K HN 0.599 nan 8.250 nan 0.000 0.445 37 N N 0.329 119.043 118.700 0.024 0.000 2.463 37 N HA 0.041 4.780 4.740 -0.000 0.000 0.270 37 N C 0.221 175.739 175.510 0.013 0.000 1.205 37 N CA -0.316 52.741 53.050 0.013 0.000 0.974 37 N CB 0.467 38.962 38.487 0.014 0.000 1.197 37 N HN 0.432 nan 8.380 nan 0.000 0.504 38 E N -0.568 119.636 120.200 0.007 0.000 2.219 38 E HA -0.152 4.197 4.350 -0.000 0.000 0.198 38 E C 1.133 177.738 176.600 0.009 0.000 0.998 38 E CA 2.047 58.451 56.400 0.006 0.000 0.818 38 E CB -0.698 29.003 29.700 0.002 0.000 0.741 38 E HN 0.818 nan 8.360 nan 0.000 0.477 39 T N -2.443 112.118 114.554 0.011 0.000 2.978 39 T HA 0.235 4.585 4.350 -0.000 0.000 0.262 39 T C 1.752 176.461 174.700 0.016 0.000 1.063 39 T CA 0.630 62.737 62.100 0.012 0.000 1.140 39 T CB 0.050 68.925 68.868 0.012 0.000 0.886 39 T HN 0.361 nan 8.240 nan 0.000 0.470 40 G N 1.280 110.094 108.800 0.024 0.000 2.176 40 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.232 40 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.232 40 G C 1.040 175.964 174.900 0.041 0.000 0.986 40 G CA 0.824 45.942 45.100 0.031 0.000 0.643 40 G HN 0.744 nan 8.290 nan 0.000 0.522 41 T N -1.261 113.317 114.554 0.040 0.000 3.085 41 T HA 0.544 4.894 4.350 -0.000 0.000 0.263 41 T C 0.884 175.635 174.700 0.085 0.000 1.127 41 T CA 0.998 63.130 62.100 0.054 0.000 1.103 41 T CB 0.293 69.186 68.868 0.041 0.000 0.921 41 T HN 0.602 nan 8.240 nan 0.000 0.510 42 I N 1.726 122.342 120.570 0.077 0.000 2.569 42 I HA 0.486 4.656 4.170 -0.000 0.000 0.290 42 I C -0.835 175.335 176.117 0.089 0.000 1.088 42 I CA -0.925 60.431 61.300 0.093 0.000 1.047 42 I CB 2.431 40.472 38.000 0.068 0.000 1.237 42 I HN 0.244 nan 8.210 nan 0.000 0.421 43 S N 6.222 121.993 115.700 0.118 0.000 2.556 43 S HA 0.796 5.266 4.470 -0.000 0.000 0.271 43 S C -1.067 173.635 174.600 0.169 0.000 1.135 43 S CA -0.756 57.517 58.200 0.121 0.000 0.858 43 S CB 2.340 65.606 63.200 0.109 0.000 1.114 43 S HN 0.481 nan 8.310 nan 0.000 0.468 44 I N 2.500 123.189 120.570 0.199 0.000 2.497 44 I HA 0.403 4.573 4.170 -0.000 0.000 0.284 44 I C -0.169 176.212 176.117 0.440 0.000 1.060 44 I CA -0.288 61.199 61.300 0.311 0.000 1.071 44 I CB 2.151 40.310 38.000 0.266 0.000 1.216 44 I HN 0.890 nan 8.210 nan 0.000 0.442 48 L N 2.895 123.831 121.223 -0.480 0.000 2.316 48 L HA 0.401 4.740 4.340 -0.000 0.000 0.207 48 L C -0.135 176.565 176.870 -0.284 0.000 1.070 48 L CA 1.760 56.425 54.840 -0.291 0.000 0.820 48 L CB 0.157 42.077 42.059 -0.233 0.000 0.992 48 L HN 0.812 nan 8.230 nan 0.000 0.466 49 N N -3.887 114.605 118.700 -0.347 0.000 3.387 49 N HA 0.101 4.841 4.740 -0.000 0.000 0.294 49 N C 0.132 175.526 175.510 -0.194 0.000 1.519 49 N CA -0.316 52.596 53.050 -0.229 0.000 0.875 49 N CB 0.333 38.729 38.487 -0.151 0.000 1.657 49 N HN -0.179 nan 8.380 nan 0.000 0.527 50 K N -0.161 120.216 120.400 -0.038 0.000 2.005 50 K HA -0.227 4.092 4.320 -0.000 0.000 0.229 50 K C 0.218 176.899 176.600 0.133 0.000 1.050 50 K CA 2.039 58.363 56.287 0.063 0.000 0.994 50 K CB -0.727 31.846 32.500 0.121 0.000 0.736 50 K HN 0.517 nan 8.250 nan 0.000 0.448 51 N N 0.412 119.173 118.700 0.101 0.000 2.235 51 N HA 0.101 4.840 4.740 -0.000 0.000 0.209 51 N C -0.835 174.710 175.510 0.058 0.000 1.122 51 N CA 0.120 53.243 53.050 0.121 0.000 0.845 51 N CB 1.027 39.573 38.487 0.098 0.000 1.004 51 N HN -0.034 nan 8.380 nan 0.000 0.499 52 V N 1.472 121.340 119.914 -0.077 0.000 2.378 52 V HA 0.397 4.516 4.120 -0.000 0.000 0.288 52 V C -0.885 175.191 176.094 -0.029 0.000 1.016 52 V CA -0.754 61.467 62.300 -0.131 0.000 0.840 52 V CB 0.835 32.374 31.823 -0.474 0.000 0.994 52 V HN 0.075 nan 8.190 nan 0.000 0.431 53 W N 2.833 124.068 121.300 -0.109 0.000 2.799 53 W HA 0.757 5.416 4.660 -0.002 0.000 0.349 53 W C -0.597 175.900 176.519 -0.038 0.000 1.100 53 W CA -0.889 56.439 57.345 -0.029 0.000 1.174 53 W CB 1.786 31.289 29.460 0.073 0.000 1.427 53 W HN 0.236 nan 8.180 nan 0.000 0.547 54 V N 2.387 122.423 119.914 0.203 0.000 2.417 54 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 54 V C -0.448 175.737 176.094 0.151 0.000 1.024 54 V CA -0.895 61.448 62.300 0.071 0.000 0.861 54 V CB 0.795 32.616 31.823 -0.003 0.000 0.985 54 V HN 0.575 nan 8.190 nan 0.000 0.436 55 H N 1.459 120.590 119.070 0.103 0.000 2.458 55 H HA 0.828 5.383 4.556 -0.001 0.000 0.330 55 H C -0.607 174.768 175.328 0.078 0.000 1.111 55 H CA -0.680 55.426 56.048 0.097 0.000 1.245 55 H CB 1.558 31.360 29.762 0.068 0.000 1.456 55 H HN 0.468 nan 8.280 nan 0.000 0.488 56 T N 3.508 118.212 114.554 0.250 0.000 2.881 56 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 56 T C -0.845 174.000 174.700 0.242 0.000 1.000 56 T CA -0.860 61.364 62.100 0.208 0.000 0.978 56 T CB 1.437 70.394 68.868 0.148 0.000 0.997 56 T HN 0.694 nan 8.240 nan 0.000 0.443 57 E N 1.641 122.015 120.200 0.291 0.000 2.312 57 E HA 0.662 5.012 4.350 -0.000 0.000 0.267 57 E C -0.987 175.846 176.600 0.389 0.000 0.894 57 E CA -0.714 55.870 56.400 0.308 0.000 0.773 57 E CB 1.752 31.654 29.700 0.337 0.000 1.241 57 E HN 0.418 nan 8.360 nan 0.000 0.432 58 L N 1.260 122.622 121.223 0.232 0.000 2.296 58 L HA 0.748 5.088 4.340 -0.000 0.000 0.286 58 L C 0.293 177.085 176.870 -0.130 0.000 1.023 58 L CA -0.913 53.982 54.840 0.092 0.000 0.812 58 L CB 1.767 43.848 42.059 0.036 0.000 1.223 58 L HN 0.582 nan 8.230 nan 0.000 0.421 59 G N 1.188 109.652 108.800 -0.560 0.000 2.478 59 G HA2 0.603 4.563 3.960 -0.000 0.000 0.317 59 G HA3 0.603 4.563 3.960 -0.000 0.000 0.317 59 G C -0.181 174.364 174.900 -0.591 0.000 1.259 59 G CA -0.125 44.470 45.100 -0.843 0.000 0.933 59 G HN 0.747 nan 8.290 nan 0.000 0.478 60 S N -0.503 114.995 115.700 -0.337 0.000 2.585 60 S HA 0.926 5.396 4.470 -0.000 0.000 0.273 60 S C 0.055 174.522 174.600 -0.220 0.000 1.339 60 S CA 0.550 58.613 58.200 -0.229 0.000 1.028 60 S CB 0.236 nan 63.200 nan 0.000 0.906 60 S HN 2.222 nan 8.310 nan 0.000 0.528 67 V N 4.648 124.434 119.914 -0.213 0.000 2.398 67 V HA 0.625 4.745 4.120 -0.000 0.000 0.286 67 V C -2.076 174.069 176.094 0.084 0.000 1.026 67 V CA -1.456 60.769 62.300 -0.126 0.000 0.868 67 V CB 1.669 33.361 31.823 -0.220 0.000 0.982 67 V HN 0.780 nan 8.190 nan 0.000 0.443 68 P HA 0.335 nan 4.420 nan 0.000 0.286 68 P C -0.739 176.917 177.300 0.593 0.000 1.261 68 P CA -0.378 62.932 63.100 0.350 0.000 0.821 68 P CB 1.833 33.664 31.700 0.218 0.000 1.013 69 S N 2.124 118.153 115.700 0.549 0.000 2.557 69 S HA 0.439 4.909 4.470 -0.000 0.000 0.291 69 S C -0.525 174.139 174.600 0.107 0.000 1.116 69 S CA -0.679 57.732 58.200 0.352 0.000 0.992 69 S CB 0.341 63.524 63.200 -0.029 0.000 1.028 69 S HN 0.304 nan 8.310 nan 0.000 0.484 70 N N 1.536 120.209 118.700 -0.045 0.000 2.476 70 N HA 0.818 5.558 4.740 -0.000 0.000 0.276 70 N C 0.128 175.447 175.510 -0.317 0.000 1.204 70 N CA -0.337 52.625 53.050 -0.145 0.000 0.974 70 N CB 1.617 40.035 38.487 -0.115 0.000 1.204 70 N HN 0.824 nan 8.380 nan 0.000 0.543 71 G N -0.803 107.645 108.800 -0.588 0.000 2.506 71 G HA2 0.499 4.459 3.960 -0.000 0.000 0.292 71 G HA3 0.499 4.459 3.960 -0.000 0.000 0.292 71 G C -1.745 172.779 174.900 -0.627 0.000 1.425 71 G CA -0.601 44.081 45.100 -0.697 0.000 0.788 71 G HN 0.312 nan 8.290 nan 0.000 0.490 72 L N -0.305 120.764 121.223 -0.256 0.000 2.330 72 L HA 0.763 5.103 4.340 -0.000 0.000 0.271 72 L C -0.547 176.387 176.870 0.106 0.000 1.013 72 L CA -1.255 53.544 54.840 -0.067 0.000 0.816 72 L CB 2.273 44.298 42.059 -0.057 0.000 1.287 72 L HN 0.284 nan 8.230 nan 0.000 0.435 73 V N 3.609 123.590 119.914 0.112 0.000 2.409 73 V HA 0.392 4.511 4.120 -0.000 0.000 0.290 73 V C -0.281 175.784 176.094 -0.048 0.000 1.017 73 V CA -0.382 61.949 62.300 0.051 0.000 0.841 73 V CB 1.724 33.596 31.823 0.081 0.000 1.003 73 V HN 0.469 nan 8.190 nan 0.000 0.426 74 L N 4.022 125.167 121.223 -0.130 0.000 2.287 74 L HA 0.545 4.884 4.340 -0.000 0.000 0.287 74 L C 0.040 176.759 176.870 -0.252 0.000 1.022 74 L CA -0.459 54.297 54.840 -0.141 0.000 0.814 74 L CB 1.422 43.425 42.059 -0.094 0.000 1.217 74 L HN 0.548 nan 8.230 nan 0.000 0.420 75 N N 2.364 120.894 118.700 -0.284 0.000 2.437 75 N HA 0.241 4.981 4.740 -0.000 0.000 0.243 75 N C -0.349 175.075 175.510 -0.144 0.000 1.041 75 N CA -0.215 52.604 53.050 -0.386 0.000 0.940 75 N CB 0.907 39.068 38.487 -0.543 0.000 1.133 75 N HN 0.712 nan 8.380 nan 0.000 0.506 76 T N -0.406 114.084 114.554 -0.107 0.000 2.940 76 T HA 0.327 4.677 4.350 -0.000 0.000 0.288 76 T C 1.136 175.836 174.700 0.001 0.000 1.045 76 T CA -0.400 61.695 62.100 -0.008 0.000 1.018 76 T CB 0.786 69.684 68.868 0.051 0.000 1.151 76 T HN 0.329 nan 8.240 nan 0.000 0.529 77 S N -0.421 115.298 115.700 0.031 0.000 2.603 77 S HA 0.111 4.581 4.470 -0.000 0.000 0.229 77 S C 0.786 175.405 174.600 0.032 0.000 0.972 77 S CA 0.079 58.298 58.200 0.031 0.000 0.935 77 S CB -0.553 62.668 63.200 0.035 0.000 0.769 77 S HN 0.747 nan 8.310 nan 0.000 0.536 78 K N 1.219 121.643 120.400 0.040 0.000 2.972 78 K HA 0.459 4.778 4.320 -0.000 0.000 0.209 78 K C 0.261 176.878 176.600 0.028 0.000 1.128 78 K CA 0.035 56.349 56.287 0.046 0.000 1.024 78 K CB 0.804 33.351 32.500 0.078 0.000 0.754 78 K HN 0.433 nan 8.250 nan 0.000 0.454 79 G N 0.946 109.741 108.800 -0.009 0.000 2.541 79 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 79 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 79 G C -1.156 173.677 174.900 -0.112 0.000 1.286 79 G CA -1.158 43.914 45.100 -0.045 0.000 0.894 79 G HN 0.079 nan 8.290 nan 0.000 0.575 80 L N -0.225 120.910 121.223 -0.147 0.000 2.312 80 L HA 0.662 5.002 4.340 -0.000 0.000 0.281 80 L C 0.365 177.091 176.870 -0.240 0.000 1.070 80 L CA -1.081 53.626 54.840 -0.221 0.000 0.805 80 L CB 1.528 43.462 42.059 -0.208 0.000 1.174 80 L HN 0.449 nan 8.230 nan 0.000 0.434 81 V N 4.568 124.309 119.914 -0.288 0.000 2.540 81 V HA 0.499 4.619 4.120 -0.000 0.000 0.302 81 V C 0.040 176.006 176.094 -0.212 0.000 1.035 81 V CA -0.499 61.583 62.300 -0.363 0.000 0.873 81 V CB 2.099 33.531 31.823 -0.650 0.000 0.992 81 V HN 0.526 nan 8.190 nan 0.000 0.428 82 L N 4.034 125.169 121.223 -0.147 0.000 2.319 82 L HA 0.720 5.060 4.340 -0.000 0.000 0.267 82 L C -0.822 176.046 176.870 -0.004 0.000 1.011 82 L CA -1.067 53.751 54.840 -0.036 0.000 0.818 82 L CB 2.286 44.336 42.059 -0.015 0.000 1.316 82 L HN 0.308 nan 8.230 nan 0.000 0.432 83 V N 1.314 121.258 119.914 0.050 0.000 2.326 83 V HA 0.376 4.495 4.120 -0.000 0.000 0.281 83 V C -0.840 175.285 176.094 0.052 0.000 1.015 83 V CA -0.444 61.873 62.300 0.027 0.000 0.823 83 V CB 0.878 32.697 31.823 -0.005 0.000 1.009 83 V HN 0.812 nan 8.190 nan 0.000 0.436 84 D N 2.309 122.726 120.400 0.029 0.000 10.737 84 D HA -0.139 4.501 4.640 -0.000 0.000 0.342 84 D C 0.363 176.695 176.300 0.053 0.000 3.138 84 D CA 1.042 55.041 54.000 -0.001 0.000 2.684 84 D CB 0.024 40.794 40.800 -0.051 0.000 1.221 84 D HN 0.767 nan 8.370 nan 0.000 0.944 85 S N -0.023 115.651 115.700 -0.044 0.000 3.006 85 S HA 0.749 5.219 4.470 -0.000 0.000 0.225 85 S C 0.438 175.001 174.600 -0.062 0.000 1.097 85 S CA 0.462 58.620 58.200 -0.069 0.000 1.260 85 S CB 1.816 64.957 63.200 -0.098 0.000 1.085 85 S HN 0.629 nan 8.310 nan 0.000 0.568 86 S N -1.863 113.782 115.700 -0.091 0.000 2.811 86 S HA 0.458 4.928 4.470 -0.000 0.000 0.311 86 S C 0.064 174.609 174.600 -0.092 0.000 1.152 86 S CA -0.688 57.458 58.200 -0.090 0.000 0.864 86 S CB 0.002 63.228 63.200 0.042 0.000 1.226 86 S HN 0.679 nan 8.310 nan 0.000 0.541 87 W N 1.844 123.168 121.300 0.040 0.000 2.305 87 W HA -0.068 4.591 4.660 -0.000 0.000 0.308 87 W C 0.820 177.366 176.519 0.044 0.000 1.226 87 W CA 1.527 58.898 57.345 0.044 0.000 1.253 87 W CB -0.317 29.177 29.460 0.056 0.000 1.146 87 W HN 0.771 nan 8.180 nan 0.000 0.507 88 D N -3.973 116.578 120.400 0.253 0.000 2.798 88 D HA 0.077 4.717 4.640 -0.000 0.000 0.308 88 D C 0.353 176.715 176.300 0.102 0.000 1.187 88 D CA -0.582 53.520 54.000 0.170 0.000 1.033 88 D CB 0.118 41.016 40.800 0.163 0.000 1.445 88 D HN -0.302 nan 8.370 nan 0.000 0.550 89 D N -0.805 119.646 120.400 0.084 0.000 2.234 89 D HA -0.087 4.552 4.640 -0.000 0.000 0.205 89 D C 1.470 177.793 176.300 0.039 0.000 0.962 89 D CA 0.715 54.745 54.000 0.051 0.000 0.855 89 D CB 0.324 41.153 40.800 0.048 0.000 0.951 89 D HN 0.403 nan 8.370 nan 0.000 0.500 90 K N 1.019 121.448 120.400 0.049 0.000 1.984 90 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 90 K C 2.325 178.947 176.600 0.038 0.000 1.046 90 K CA 0.659 56.969 56.287 0.038 0.000 0.934 90 K CB -0.132 32.391 32.500 0.040 0.000 0.717 90 K HN 0.032 nan 8.250 nan 0.000 0.438 91 L N 0.709 121.970 121.223 0.062 0.000 2.046 91 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 91 L C 2.484 179.374 176.870 0.032 0.000 1.077 91 L CA 1.601 56.483 54.840 0.069 0.000 0.747 91 L CB -0.544 41.597 42.059 0.138 0.000 0.896 91 L HN 0.331 nan 8.230 nan 0.000 0.432 92 T N -0.826 113.742 114.554 0.022 0.000 2.746 92 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 92 T C 1.915 176.594 174.700 -0.035 0.000 1.039 92 T CA 1.419 63.504 62.100 -0.025 0.000 1.142 92 T CB -0.080 68.774 68.868 -0.023 0.000 0.866 92 T HN 0.244 nan 8.240 nan 0.000 0.444 93 K N 0.955 121.346 120.400 -0.014 0.000 2.097 93 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 93 K C 2.338 178.924 176.600 -0.023 0.000 1.050 93 K CA 1.473 57.749 56.287 -0.018 0.000 0.938 93 K CB -0.039 32.457 32.500 -0.006 0.000 0.718 93 K HN 0.405 nan 8.250 nan 0.000 0.442 94 E N 0.370 120.562 120.200 -0.014 0.000 2.106 94 E HA -0.191 4.158 4.350 -0.000 0.000 0.192 94 E C 2.010 178.593 176.600 -0.030 0.000 0.984 94 E CA 0.789 57.180 56.400 -0.014 0.000 0.806 94 E CB -0.053 29.648 29.700 0.001 0.000 0.750 94 E HN 0.269 nan 8.360 nan 0.000 0.458 95 L N 0.936 122.132 121.223 -0.045 0.000 2.017 95 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 95 L C 2.052 178.866 176.870 -0.092 0.000 1.073 95 L CA 1.617 56.406 54.840 -0.084 0.000 0.745 95 L CB -0.399 41.564 42.059 -0.161 0.000 0.894 95 L HN 0.244 nan 8.230 nan 0.000 0.432 96 I N -0.285 120.233 120.570 -0.087 0.000 2.163 96 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 96 I C 2.418 178.504 176.117 -0.051 0.000 1.085 96 I CA 1.717 62.973 61.300 -0.074 0.000 1.347 96 I CB -0.396 37.565 38.000 -0.065 0.000 1.044 96 I HN 0.366 nan 8.210 nan 0.000 0.408 97 E N 0.275 120.449 120.200 -0.043 0.000 2.110 97 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 97 E C 2.167 178.739 176.600 -0.046 0.000 0.988 97 E CA 1.282 57.659 56.400 -0.038 0.000 0.804 97 E CB -0.155 29.526 29.700 -0.031 0.000 0.745 97 E HN 0.471 nan 8.360 nan 0.000 0.458 98 M N 0.986 120.556 119.600 -0.050 0.000 2.067 98 M HA -0.173 4.306 4.480 -0.000 0.000 0.260 98 M C 2.425 178.671 176.300 -0.091 0.000 1.069 98 M CA 1.646 56.907 55.300 -0.065 0.000 1.117 98 M CB 0.003 32.572 32.600 -0.052 0.000 1.334 98 M HN 0.158 nan 8.290 nan 0.000 0.407 99 V N -1.961 117.921 119.914 -0.053 0.000 2.548 99 V HA -0.026 4.094 4.120 -0.000 0.000 0.249 99 V C 0.935 177.075 176.094 0.076 0.000 1.055 99 V CA 0.782 63.092 62.300 0.018 0.000 1.065 99 V CB -1.108 30.764 31.823 0.083 0.000 0.681 99 V HN 0.424 nan 8.190 nan 0.000 0.462 103 K N 0.318 120.566 120.400 -0.254 0.000 2.025 103 K HA 0.000 4.320 4.320 -0.000 0.000 0.207 103 K C 1.134 177.411 176.600 -0.537 0.000 1.049 103 K CA 2.008 58.007 56.287 -0.480 0.000 0.933 103 K CB -0.105 31.911 32.500 -0.807 0.000 0.714 103 K HN 0.136 nan 8.250 nan 0.000 0.438 104 F N 1.402 121.260 119.950 -0.152 0.000 2.776 104 F HA 0.177 4.705 4.527 0.001 0.000 0.300 104 F C 0.153 175.905 175.800 -0.079 0.000 1.116 104 F CA -0.005 57.920 58.000 -0.125 0.000 1.375 104 F CB 0.229 39.135 39.000 -0.157 0.000 1.109 104 F HN 0.036 nan 8.300 nan 0.000 0.585 105 Q N 1.034 120.861 119.800 0.045 0.000 2.451 105 Q HA -0.232 4.108 4.340 -0.000 0.000 0.305 105 Q C -0.481 175.545 176.000 0.043 0.000 1.345 105 Q CA 0.966 56.784 55.803 0.025 0.000 0.854 105 Q CB -1.690 27.054 28.738 0.009 0.000 1.162 105 Q HN 0.512 nan 8.270 nan 0.000 0.440 106 K N -0.298 120.135 120.400 0.055 0.000 2.495 106 K HA 0.660 4.980 4.320 -0.000 0.000 0.268 106 K C 0.156 176.761 176.600 0.009 0.000 1.008 106 K CA -1.023 55.281 56.287 0.029 0.000 0.882 106 K CB 1.821 34.334 32.500 0.022 0.000 1.443 106 K HN 0.229 nan 8.250 nan 0.000 0.447 110 T N -0.207 114.290 114.554 -0.094 0.000 2.983 110 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 110 T C 0.270 174.931 174.700 -0.065 0.000 1.037 110 T CA 0.920 62.985 62.100 -0.059 0.000 1.142 110 T CB 0.342 69.197 68.868 -0.021 0.000 0.876 110 T HN 0.608 nan 8.240 nan 0.000 0.455 111 D N -0.377 119.941 120.400 -0.137 0.000 2.547 111 D HA 0.711 5.351 4.640 -0.000 0.000 0.231 111 D C -1.571 174.663 176.300 -0.110 0.000 1.099 111 D CA -0.593 53.355 54.000 -0.086 0.000 0.901 111 D CB 2.750 43.573 40.800 0.038 0.000 1.478 111 D HN 0.108 nan 8.370 nan 0.000 0.471 112 V N 1.198 121.099 119.914 -0.021 0.000 2.808 112 V HA 0.413 4.533 4.120 -0.000 0.000 0.308 112 V C -0.815 175.323 176.094 0.074 0.000 1.099 112 V CA -0.705 61.587 62.300 -0.014 0.000 0.920 112 V CB 1.925 33.718 31.823 -0.049 0.000 1.014 112 V HN 0.471 nan 8.190 nan 0.000 0.425 113 I N 5.215 125.828 120.570 0.073 0.000 2.330 113 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 113 I C -0.617 175.525 176.117 0.042 0.000 1.001 113 I CA -0.543 60.820 61.300 0.105 0.000 1.193 113 I CB 1.404 39.468 38.000 0.106 0.000 1.345 113 I HN 0.331 nan 8.210 nan 0.000 0.461 114 I N 6.134 126.720 120.570 0.027 0.000 2.312 114 I HA 0.071 4.240 4.170 -0.000 0.000 0.291 114 I C 1.626 177.741 176.117 -0.004 0.000 1.031 114 I CA 0.018 61.300 61.300 -0.030 0.000 1.293 114 I CB 1.039 39.003 38.000 -0.060 0.000 1.403 114 I HN 0.668 nan 8.210 nan 0.000 0.484 115 T N 3.048 117.601 114.554 -0.002 0.000 2.942 115 T HA -0.007 4.342 4.350 -0.000 0.000 0.265 115 T C 0.645 175.432 174.700 0.146 0.000 1.062 115 T CA 0.945 63.091 62.100 0.078 0.000 1.139 115 T CB -0.055 68.879 68.868 0.111 0.000 0.883 115 T HN 0.738 nan 8.240 nan 0.000 0.468 116 H N -1.358 117.666 119.070 -0.077 0.000 2.902 116 H HA 0.613 5.168 4.556 -0.000 0.000 0.297 116 H C -1.135 174.121 175.328 -0.120 0.000 1.406 116 H CA -0.652 55.332 56.048 -0.107 0.000 1.134 116 H CB 1.157 30.833 29.762 -0.144 0.000 1.833 116 H HN 0.083 nan 8.280 nan 0.000 0.527 117 A N 1.453 124.213 122.820 -0.100 0.000 3.197 117 A HA 0.225 4.545 4.320 -0.000 0.000 0.263 117 A C -0.455 177.128 177.584 -0.000 0.000 1.524 117 A CA -0.201 51.778 52.037 -0.097 0.000 1.176 117 A CB -1.421 17.600 19.000 0.035 0.000 1.096 117 A HN 0.611 nan 8.150 nan 0.000 0.655 118 H N -1.358 117.536 119.070 -0.294 0.000 2.621 118 H HA 0.462 5.018 4.556 -0.000 0.000 0.360 118 H C 1.410 176.551 175.328 -0.312 0.000 1.163 118 H CA -0.561 55.406 56.048 -0.136 0.000 1.194 118 H CB 1.996 31.791 29.762 0.055 0.000 1.649 118 H HN 0.346 nan 8.280 nan 0.000 0.532 119 A N 1.382 124.209 122.820 0.012 0.000 1.986 119 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 119 A C 1.811 179.272 177.584 -0.206 0.000 1.171 119 A CA 2.105 54.119 52.037 -0.038 0.000 0.640 119 A CB -0.469 18.714 19.000 0.305 0.000 0.811 119 A HN 0.900 nan 8.150 nan 0.000 0.451 120 D N -1.066 119.088 120.400 -0.410 0.000 2.348 120 D HA -0.073 4.567 4.640 -0.000 0.000 0.216 120 D C 1.548 177.506 176.300 -0.569 0.000 0.970 120 D CA 1.323 54.769 54.000 -0.923 0.000 0.889 120 D CB -0.600 39.394 40.800 -1.343 0.000 0.912 120 D HN 0.451 nan 8.370 nan 0.000 0.524 121 C N -0.242 118.791 119.300 -0.447 0.000 2.478 121 C HA 0.379 4.839 4.460 -0.000 0.000 0.397 121 C C 2.190 176.993 174.990 -0.311 0.000 1.360 121 C CA -0.438 58.359 59.018 -0.368 0.000 2.191 121 C CB -0.034 27.422 27.740 -0.474 0.000 2.654 121 C HN 0.282 nan 8.230 nan 0.000 0.548 122 I N 1.448 121.777 120.570 -0.401 0.000 3.976 122 I HA 0.212 4.382 4.170 -0.000 0.000 0.337 122 I C 1.984 177.819 176.117 -0.470 0.000 1.359 122 I CA 0.430 61.487 61.300 -0.405 0.000 1.098 122 I CB -0.153 37.564 38.000 -0.471 0.000 1.027 122 I HN 0.346 nan 8.210 nan 0.000 0.394 123 G N 0.696 109.268 108.800 -0.380 0.000 2.469 123 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.220 123 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.220 123 G C 1.296 176.182 174.900 -0.023 0.000 1.136 123 G CA 0.770 45.770 45.100 -0.167 0.000 0.759 123 G HN 0.521 nan 8.290 nan 0.000 0.562 124 G N -0.159 108.607 108.800 -0.056 0.000 3.814 124 G HA2 0.325 4.285 3.960 -0.000 0.000 0.293 124 G HA3 0.325 4.285 3.960 -0.000 0.000 0.293 124 G C 1.014 175.899 174.900 -0.026 0.000 1.243 124 G CA -0.159 44.933 45.100 -0.014 0.000 1.053 124 G HN 0.271 nan 8.290 nan 0.000 0.562 125 I N 0.198 120.750 120.570 -0.029 0.000 2.361 125 I HA -0.016 4.154 4.170 -0.000 0.000 0.251 125 I C 2.372 178.492 176.117 0.005 0.000 1.133 125 I CA 1.408 62.694 61.300 -0.023 0.000 1.413 125 I CB 0.116 38.108 38.000 -0.014 0.000 1.073 125 I HN 0.214 nan 8.210 nan 0.000 0.424 126 K N -0.619 119.801 120.400 0.033 0.000 2.155 126 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 126 K C 1.856 178.462 176.600 0.009 0.000 1.052 126 K CA 1.689 57.993 56.287 0.028 0.000 0.948 126 K CB -0.112 32.415 32.500 0.045 0.000 0.728 126 K HN 0.327 nan 8.250 nan 0.000 0.448 127 T N 1.541 116.097 114.554 0.004 0.000 2.904 127 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 127 T C 1.674 176.361 174.700 -0.021 0.000 1.059 127 T CA 0.958 63.054 62.100 -0.008 0.000 1.137 127 T CB -0.021 68.841 68.868 -0.010 0.000 0.879 127 T HN 0.145 nan 8.240 nan 0.000 0.467 128 L N 0.486 121.691 121.223 -0.030 0.000 2.027 128 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 128 L C 2.596 179.443 176.870 -0.039 0.000 1.074 128 L CA 1.316 56.130 54.840 -0.043 0.000 0.745 128 L CB -0.516 41.509 42.059 -0.057 0.000 0.898 128 L HN 0.160 nan 8.230 nan 0.000 0.433 129 K N 0.596 120.978 120.400 -0.030 0.000 2.097 129 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 129 K C 1.836 178.425 176.600 -0.020 0.000 1.049 129 K CA 1.674 57.946 56.287 -0.027 0.000 0.933 129 K CB -0.125 32.364 32.500 -0.018 0.000 0.717 129 K HN 0.523 nan 8.250 nan 0.000 0.442 130 E N 0.860 121.051 120.200 -0.014 0.000 2.481 130 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 130 E C 0.520 177.112 176.600 -0.014 0.000 1.047 130 E CA 0.135 56.529 56.400 -0.011 0.000 0.867 130 E CB 0.204 29.900 29.700 -0.006 0.000 0.858 130 E HN 0.143 nan 8.360 nan 0.000 0.513 134 I N 1.539 122.082 120.570 -0.045 0.000 2.342 134 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 134 I C 0.182 176.245 176.117 -0.090 0.000 1.010 134 I CA -0.517 60.746 61.300 -0.062 0.000 1.308 134 I CB 1.437 39.398 38.000 -0.066 0.000 1.400 134 I HN -0.121 nan 8.210 nan 0.000 0.488 135 K N 5.490 125.818 120.400 -0.119 0.000 2.349 135 K HA 0.400 4.720 4.320 -0.000 0.000 0.288 135 K C -0.065 176.335 176.600 -0.332 0.000 1.058 135 K CA -0.278 55.866 56.287 -0.238 0.000 0.953 135 K CB 0.927 33.251 32.500 -0.294 0.000 0.997 135 K HN 0.703 nan 8.250 nan 0.000 0.477 136 A N 5.156 127.811 122.820 -0.276 0.000 2.582 136 A HA 0.153 4.473 4.320 -0.000 0.000 0.336 136 A C -0.599 176.871 177.584 -0.190 0.000 1.445 136 A CA -0.743 51.180 52.037 -0.190 0.000 0.997 136 A CB -0.075 18.862 19.000 -0.105 0.000 1.148 136 A HN 0.652 nan 8.150 nan 0.000 0.514 137 H N 1.632 120.712 119.070 0.017 0.000 2.764 137 H HA 0.441 4.997 4.556 -0.000 0.000 0.341 137 H C 0.541 175.879 175.328 0.016 0.000 1.072 137 H CA 1.175 57.242 56.048 0.033 0.000 1.444 137 H CB 1.170 30.976 29.762 0.072 0.000 1.458 137 H HN 0.804 nan 8.280 nan 0.000 0.572 138 S N 0.951 116.728 115.700 0.128 0.000 2.595 138 S HA 0.234 4.704 4.470 -0.000 0.000 0.270 138 S C -0.225 174.393 174.600 0.031 0.000 1.145 138 S CA -0.809 57.425 58.200 0.058 0.000 0.825 138 S CB 1.057 64.265 63.200 0.014 0.000 1.107 138 S HN 0.671 nan 8.310 nan 0.000 0.461 139 T N -0.385 114.162 114.554 -0.012 0.000 2.813 139 T HA 0.627 4.977 4.350 -0.000 0.000 0.297 139 T C 1.722 176.385 174.700 -0.062 0.000 1.036 139 T CA -0.187 61.878 62.100 -0.059 0.000 1.044 139 T CB 0.472 69.249 68.868 -0.151 0.000 0.993 139 T HN 1.531 nan 8.240 nan 0.000 0.535 140 A N 0.877 123.654 122.820 -0.072 0.000 1.933 140 A HA -0.001 4.318 4.320 -0.000 0.000 0.218 140 A C 2.138 179.679 177.584 -0.070 0.000 1.175 140 A CA 1.487 53.489 52.037 -0.057 0.000 0.628 140 A CB -0.983 17.984 19.000 -0.056 0.000 0.814 140 A HN 0.816 nan 8.150 nan 0.000 0.444 141 L N -0.225 120.927 121.223 -0.117 0.000 2.017 141 L HA -0.119 4.220 4.340 -0.000 0.000 0.208 141 L C 2.454 179.277 176.870 -0.078 0.000 1.073 141 L CA 2.830 57.598 54.840 -0.119 0.000 0.745 141 L CB -1.168 40.765 42.059 -0.210 0.000 0.894 141 L HN 0.359 nan 8.230 nan 0.000 0.432 142 T N -0.066 114.439 114.554 -0.080 0.000 2.759 142 T HA -0.171 4.178 4.350 -0.000 0.000 0.269 142 T C 1.895 176.584 174.700 -0.018 0.000 1.042 142 T CA 1.282 63.357 62.100 -0.041 0.000 1.140 142 T CB -0.512 68.335 68.868 -0.036 0.000 0.864 142 T HN 0.543 nan 8.240 nan 0.000 0.455 143 A N 2.138 124.945 122.820 -0.021 0.000 1.902 143 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 143 A C 2.230 179.819 177.584 0.008 0.000 1.181 143 A CA 1.857 53.891 52.037 -0.005 0.000 0.623 143 A CB -0.533 18.462 19.000 -0.009 0.000 0.818 143 A HN 0.778 nan 8.150 nan 0.000 0.443 144 E N -0.224 119.974 120.200 -0.002 0.000 2.158 144 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 144 E C 1.747 178.362 176.600 0.024 0.000 0.982 144 E CA 0.857 57.261 56.400 0.007 0.000 0.823 144 E CB -0.393 29.304 29.700 -0.006 0.000 0.766 144 E HN 0.549 nan 8.360 nan 0.000 0.468 145 L N 0.656 121.895 121.223 0.026 0.000 2.313 145 L HA 0.043 4.383 4.340 -0.000 0.000 0.214 145 L C 2.548 179.478 176.870 0.099 0.000 1.119 145 L CA 0.610 55.481 54.840 0.053 0.000 0.809 145 L CB -0.215 41.869 42.059 0.042 0.000 0.933 145 L HN 0.282 nan 8.230 nan 0.000 0.449 146 A N 0.669 123.547 122.820 0.097 0.000 1.968 146 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 146 A C 2.350 180.032 177.584 0.164 0.000 1.169 146 A CA 1.637 53.778 52.037 0.173 0.000 0.638 146 A CB -0.232 18.834 19.000 0.111 0.000 0.812 146 A HN 0.415 nan 8.150 nan 0.000 0.446 147 K N 0.027 120.479 120.400 0.086 0.000 2.243 147 K HA 0.010 4.329 4.320 -0.000 0.000 0.201 147 K C 1.900 178.519 176.600 0.031 0.000 1.051 147 K CA 1.275 57.592 56.287 0.050 0.000 0.970 147 K CB -0.159 32.360 32.500 0.032 0.000 0.755 147 K HN 0.318 nan 8.250 nan 0.000 0.465 148 K N 0.359 120.784 120.400 0.043 0.000 2.217 148 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 148 K C 0.558 177.175 176.600 0.028 0.000 1.051 148 K CA 1.232 57.538 56.287 0.033 0.000 0.952 148 K CB 0.111 32.636 32.500 0.042 0.000 0.736 148 K HN 0.154 nan 8.250 nan 0.000 0.453 149 N N 0.101 118.831 118.700 0.050 0.000 2.280 149 N HA 0.125 4.864 4.740 -0.000 0.000 0.192 149 N C -0.065 175.332 175.510 -0.189 0.000 1.109 149 N CA 0.755 53.815 53.050 0.016 0.000 0.855 149 N CB 1.214 39.816 38.487 0.192 0.000 0.974 149 N HN 0.396 nan 8.380 nan 0.000 0.482 168 E N 1.388 121.686 120.200 0.165 0.000 2.418 168 E HA 0.055 4.404 4.350 -0.000 0.000 0.261 168 E C -0.732 175.914 176.600 0.076 0.000 1.070 168 E CA -0.243 56.207 56.400 0.084 0.000 0.931 168 E CB 0.720 30.455 29.700 0.058 0.000 0.954 168 E HN 0.449 nan 8.360 nan 0.000 0.439 169 E N 2.881 123.107 120.200 0.043 0.000 2.289 169 E HA 0.117 4.467 4.350 -0.000 0.000 0.278 169 E C -1.911 174.693 176.600 0.007 0.000 1.032 169 E CA -1.663 54.754 56.400 0.029 0.000 0.854 169 E CB 0.806 30.517 29.700 0.019 0.000 1.046 169 E HN 0.281 nan 8.360 nan 0.000 0.409 170 P HA 0.048 nan 4.420 nan 0.000 0.289 170 P C 0.711 177.999 177.300 -0.020 0.000 1.299 170 P CA -0.233 62.854 63.100 -0.023 0.000 0.766 170 P CB 0.887 32.571 31.700 -0.026 0.000 1.226 171 L N -1.268 119.937 121.223 -0.030 0.000 2.141 171 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 171 L C 1.795 178.671 176.870 0.009 0.000 1.094 171 L CA 1.483 56.315 54.840 -0.014 0.000 0.763 171 L CB -1.327 40.719 42.059 -0.023 0.000 0.908 171 L HN 0.724 nan 8.230 nan 0.000 0.437 172 G N 0.566 109.374 108.800 0.014 0.000 2.198 172 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.260 172 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.260 172 G C 0.530 175.441 174.900 0.019 0.000 1.025 172 G CA 0.663 45.767 45.100 0.007 0.000 0.769 172 G HN 0.599 nan 8.290 nan 0.000 0.507 173 D N -0.528 119.905 120.400 0.055 0.000 2.305 173 D HA 0.032 4.672 4.640 -0.000 0.000 0.206 173 D C 1.447 177.782 176.300 0.058 0.000 0.974 173 D CA -0.014 54.028 54.000 0.069 0.000 0.871 173 D CB -0.160 40.716 40.800 0.128 0.000 0.947 173 D HN 0.503 nan 8.370 nan 0.000 0.516 174 L N 1.601 122.860 121.223 0.060 0.000 2.410 174 L HA 0.114 4.454 4.340 -0.000 0.000 0.273 174 L C 0.899 177.780 176.870 0.018 0.000 1.152 174 L CA -0.265 54.602 54.840 0.045 0.000 0.855 174 L CB 0.608 42.702 42.059 0.059 0.000 1.129 174 L HN -0.088 nan 8.230 nan 0.000 0.463 175 Q N 1.345 121.162 119.800 0.028 0.000 2.162 175 Q HA 0.241 4.580 4.340 -0.000 0.000 0.197 175 Q C 1.271 177.300 176.000 0.048 0.000 1.013 175 Q CA -0.411 55.404 55.803 0.021 0.000 1.040 175 Q CB 0.487 29.243 28.738 0.030 0.000 1.114 175 Q HN 0.581 nan 8.270 nan 0.000 0.547 176 T N -0.391 114.200 114.554 0.061 0.000 2.737 176 T HA -0.038 4.312 4.350 -0.000 0.000 0.269 176 T C 0.587 175.416 174.700 0.216 0.000 1.040 176 T CA 0.968 63.143 62.100 0.124 0.000 1.142 176 T CB 0.095 69.043 68.868 0.133 0.000 0.861 176 T HN 0.225 nan 8.240 nan 0.000 0.456 177 V N 1.599 121.628 119.914 0.191 0.000 2.482 177 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 177 V C -0.619 175.553 176.094 0.131 0.000 1.026 177 V CA -0.721 61.711 62.300 0.220 0.000 0.856 177 V CB 2.005 33.935 31.823 0.178 0.000 1.001 177 V HN 0.152 nan 8.190 nan 0.000 0.424 178 T N 4.066 118.697 114.554 0.129 0.000 2.881 178 T HA 0.481 4.830 4.350 -0.000 0.000 0.290 178 T C -0.615 174.125 174.700 0.066 0.000 1.000 178 T CA -0.656 61.487 62.100 0.071 0.000 0.978 178 T CB 1.397 70.293 68.868 0.047 0.000 0.997 178 T HN 0.619 nan 8.240 nan 0.000 0.443 179 N N 2.193 120.908 118.700 0.025 0.000 2.417 179 N HA 0.636 5.376 4.740 -0.000 0.000 0.274 179 N C -1.083 174.380 175.510 -0.078 0.000 0.987 179 N CA -0.572 52.483 53.050 0.008 0.000 0.912 179 N CB 1.250 39.747 38.487 0.018 0.000 1.177 179 N HN 0.414 nan 8.380 nan 0.000 0.490 180 L N 1.237 122.383 121.223 -0.127 0.000 2.342 180 L HA 0.584 4.923 4.340 -0.000 0.000 0.271 180 L C -0.118 176.504 176.870 -0.413 0.000 1.008 180 L CA -0.886 53.743 54.840 -0.351 0.000 0.818 180 L CB 1.917 43.716 42.059 -0.434 0.000 1.296 180 L HN 0.381 nan 8.230 nan 0.000 0.427 181 K N 2.175 122.222 120.400 -0.589 0.000 2.579 181 K HA 0.481 4.801 4.320 -0.000 0.000 0.250 181 K C -1.764 174.530 176.600 -0.510 0.000 0.952 181 K CA -0.414 55.639 56.287 -0.389 0.000 0.857 181 K CB 0.983 33.370 32.500 -0.189 0.000 1.123 181 K HN 0.304 nan 8.250 nan 0.000 0.433 182 F N 3.962 123.909 119.950 -0.005 0.000 2.308 182 F HA 0.366 4.894 4.527 0.000 0.000 0.370 182 F C 1.239 177.038 175.800 -0.002 0.000 1.100 182 F CA 0.351 58.350 58.000 -0.003 0.000 1.108 182 F CB 1.248 40.245 39.000 -0.004 0.000 1.293 182 F HN 0.937 nan 8.300 nan 0.000 0.478 183 G N 3.436 112.303 108.800 0.110 0.000 2.595 183 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.297 183 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.297 183 G C 0.846 175.771 174.900 0.042 0.000 1.181 183 G CA 0.793 45.935 45.100 0.071 0.000 0.963 183 G HN 0.623 nan 8.290 nan 0.000 0.541 184 N N -0.156 118.574 118.700 0.051 0.000 2.184 184 N HA 0.347 5.087 4.740 -0.000 0.000 0.206 184 N C 0.772 176.308 175.510 0.044 0.000 1.151 184 N CA 0.550 53.618 53.050 0.030 0.000 0.878 184 N CB 0.123 38.624 38.487 0.024 0.000 1.014 184 N HN 0.533 nan 8.380 nan 0.000 0.512 185 M N 1.698 121.352 119.600 0.091 0.000 2.108 185 M HA 0.242 4.722 4.480 -0.000 0.000 0.347 185 M C -0.893 175.475 176.300 0.113 0.000 1.326 185 M CA -0.097 55.282 55.300 0.131 0.000 1.126 185 M CB 0.204 32.913 32.600 0.181 0.000 1.606 185 M HN -0.138 nan 8.290 nan 0.000 0.462 186 K N 3.904 124.343 120.400 0.064 0.000 2.201 186 K HA 0.638 4.958 4.320 -0.000 0.000 0.278 186 K C -1.193 175.443 176.600 0.061 0.000 1.027 186 K CA -0.653 55.651 56.287 0.029 0.000 0.909 186 K CB 1.320 33.817 32.500 -0.005 0.000 1.062 186 K HN 0.510 nan 8.250 nan 0.000 0.465 187 V N 2.076 122.032 119.914 0.069 0.000 2.789 187 V HA 0.307 4.427 4.120 -0.000 0.000 0.311 187 V C -0.793 175.371 176.094 0.116 0.000 1.073 187 V CA -0.856 61.509 62.300 0.109 0.000 0.921 187 V CB 1.972 33.916 31.823 0.202 0.000 1.009 187 V HN 0.809 nan 8.190 nan 0.000 0.426 188 E N 2.107 122.416 120.200 0.181 0.000 2.241 188 E HA 0.572 4.922 4.350 -0.000 0.000 0.263 188 E C -0.811 175.947 176.600 0.263 0.000 0.882 188 E CA -0.462 56.080 56.400 0.235 0.000 0.769 188 E CB 1.997 31.912 29.700 0.359 0.000 1.185 188 E HN 0.861 nan 8.360 nan 0.000 0.415 189 T N 1.478 116.169 114.554 0.228 0.000 2.829 189 T HA 0.578 4.928 4.350 -0.000 0.000 0.282 189 T C -0.729 174.182 174.700 0.352 0.000 0.990 189 T CA -0.669 61.579 62.100 0.246 0.000 1.028 189 T CB 0.767 69.734 68.868 0.166 0.000 0.951 189 T HN 0.321 nan 8.240 nan 0.000 0.460 190 F N 3.779 123.832 119.950 0.171 0.000 2.539 190 F HA 0.533 5.059 4.527 -0.001 0.000 0.318 190 F C -1.728 174.165 175.800 0.156 0.000 1.135 190 F CA -2.162 55.936 58.000 0.163 0.000 0.915 190 F CB 1.678 40.803 39.000 0.209 0.000 1.176 190 F HN 0.772 nan 8.300 nan 0.000 0.440 191 Y N 9.396 129.330 120.300 -0.610 0.000 2.454 191 Y HA 0.459 5.009 4.550 -0.000 0.000 0.345 191 Y C -1.964 173.285 175.900 -1.084 0.000 0.970 191 Y CA -2.851 54.891 58.100 -0.597 0.000 1.204 191 Y CB 1.091 39.359 38.460 -0.319 0.000 1.122 191 Y HN 0.443 nan 8.280 nan 0.000 0.514 192 P HA 0.262 nan 4.420 nan 0.000 0.255 192 P C 0.224 176.991 177.300 -0.888 0.000 1.248 192 P CA 1.108 63.566 63.100 -1.071 0.000 0.807 192 P CB 0.590 31.991 31.700 -0.498 0.000 1.150 193 G N 0.401 108.268 108.800 -1.556 0.000 2.384 193 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.668 193 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.668 193 G C -1.321 173.156 174.900 -0.704 0.000 1.280 193 G CA -1.004 43.464 45.100 -1.054 0.000 0.992 193 G HN 0.108 nan 8.290 nan 0.000 0.512 194 K N 0.097 120.287 120.400 -0.349 0.000 2.295 194 K HA 0.552 4.872 4.320 -0.000 0.000 0.270 194 K C 1.030 177.482 176.600 -0.248 0.000 1.011 194 K CA 0.524 56.630 56.287 -0.302 0.000 0.953 194 K CB 1.274 33.461 32.500 -0.521 0.000 0.956 194 K HN 1.210 nan 8.250 nan 0.000 0.477 195 G N 0.257 108.873 108.800 -0.307 0.000 3.431 195 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.152 195 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.152 195 G C 0.519 174.860 174.900 -0.932 0.000 1.206 195 G CA -0.127 44.611 45.100 -0.602 0.000 1.462 195 G HN 0.723 nan 8.290 nan 0.000 0.729 196 H N 1.380 119.491 119.070 -1.600 0.000 2.387 196 H HA 0.130 4.686 4.556 -0.000 0.000 0.299 196 H C 1.256 176.288 175.328 -0.493 0.000 1.099 196 H CA 2.729 58.018 56.048 -1.264 0.000 1.315 196 H CB -0.072 29.126 29.762 -0.940 0.000 1.380 196 H HN 0.632 nan 8.280 nan 0.000 0.513 197 T N -3.857 110.370 114.554 -0.545 0.000 2.787 197 T HA 0.157 4.506 4.350 -0.000 0.000 0.297 197 T C 0.870 175.500 174.700 -0.117 0.000 1.221 197 T CA -0.353 61.559 62.100 -0.314 0.000 1.006 197 T CB 1.528 70.154 68.868 -0.403 0.000 1.328 197 T HN 0.295 nan 8.240 nan 0.000 0.509 198 E N 0.148 120.348 120.200 0.000 0.000 2.208 198 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 198 E C 0.952 177.523 176.600 -0.048 0.000 0.988 198 E CA 1.556 57.886 56.400 -0.117 0.000 0.828 198 E CB -0.023 29.652 29.700 -0.041 0.000 0.763 198 E HN 0.725 nan 8.360 nan 0.000 0.478 199 D N 0.257 120.638 120.400 -0.032 0.000 2.398 199 D HA -0.094 4.546 4.640 -0.000 0.000 0.210 199 D C -0.100 176.256 176.300 0.093 0.000 1.094 199 D CA -0.362 53.623 54.000 -0.024 0.000 0.839 199 D CB -0.903 39.850 40.800 -0.079 0.000 0.963 199 D HN 0.273 nan 8.370 nan 0.000 0.506 200 N N 1.648 120.370 118.700 0.038 0.000 2.357 200 N HA 0.044 4.784 4.740 -0.000 0.000 0.257 200 N C 0.453 176.003 175.510 0.067 0.000 1.250 200 N CA -0.059 52.981 53.050 -0.016 0.000 0.862 200 N CB 0.679 39.031 38.487 -0.224 0.000 1.066 200 N HN 0.307 nan 8.380 nan 0.000 0.468 201 I N -1.807 118.804 120.570 0.069 0.000 3.002 201 I HA 0.690 4.860 4.170 -0.000 0.000 0.310 201 I C -0.343 175.812 176.117 0.064 0.000 1.087 201 I CA -1.413 59.931 61.300 0.075 0.000 1.017 201 I CB 1.944 40.017 38.000 0.121 0.000 1.226 201 I HN 0.412 nan 8.210 nan 0.000 0.443 202 V N 1.548 121.528 119.914 0.110 0.000 2.919 202 V HA 0.800 4.919 4.120 -0.000 0.000 0.316 202 V C -0.469 175.741 176.094 0.194 0.000 1.077 202 V CA -0.694 61.696 62.300 0.148 0.000 0.977 202 V CB 1.610 33.555 31.823 0.203 0.000 1.039 202 V HN 0.645 nan 8.190 nan 0.000 0.441 203 V N 2.548 122.556 119.914 0.157 0.000 2.555 203 V HA 0.520 4.640 4.120 -0.000 0.000 0.302 203 V C -0.840 175.362 176.094 0.180 0.000 1.038 203 V CA -0.368 62.030 62.300 0.164 0.000 0.887 203 V CB 1.882 33.767 31.823 0.102 0.000 0.991 203 V HN 1.076 nan 8.190 nan 0.000 0.434 204 W N 6.255 127.511 121.300 -0.073 0.000 2.683 204 W HA 0.706 5.366 4.660 -0.000 0.000 0.329 204 W C -1.946 174.533 176.519 -0.067 0.000 1.037 204 W CA -0.630 56.597 57.345 -0.196 0.000 1.232 204 W CB 1.641 30.811 29.460 -0.485 0.000 1.390 204 W HN 0.480 nan 8.180 nan 0.000 0.465 210 Q N -0.354 119.267 119.800 -0.299 0.000 2.435 210 Q HA 0.117 4.457 4.340 -0.000 0.000 0.207 210 Q C 0.004 175.645 176.000 -0.599 0.000 0.956 210 Q CA 0.899 56.448 55.803 -0.424 0.000 0.917 210 Q CB 0.032 28.452 28.738 -0.529 0.000 0.997 210 Q HN 0.472 nan 8.270 nan 0.000 0.497 216 I N 1.816 122.020 120.570 -0.611 0.000 2.353 216 I HA 0.331 4.500 4.170 -0.000 0.000 0.293 216 I C -0.594 175.383 176.117 -0.234 0.000 0.992 216 I CA -0.638 60.487 61.300 -0.291 0.000 1.268 216 I CB 1.369 39.242 38.000 -0.212 0.000 1.387 216 I HN 0.002 nan 8.210 nan 0.000 0.478 217 L N 8.101 129.335 121.223 0.018 0.000 2.313 217 L HA 0.447 4.787 4.340 -0.000 0.000 0.283 217 L C -0.589 176.320 176.870 0.065 0.000 1.013 217 L CA -0.328 54.599 54.840 0.145 0.000 0.816 217 L CB 1.681 43.890 42.059 0.251 0.000 1.236 217 L HN 0.298 nan 8.230 nan 0.000 0.419 218 V N 6.250 126.198 119.914 0.057 0.000 2.218 218 V HA 0.291 4.411 4.120 -0.000 0.000 0.261 218 V C 1.323 177.447 176.094 0.050 0.000 1.142 218 V CA 0.243 62.558 62.300 0.025 0.000 0.965 218 V CB 0.228 32.054 31.823 0.005 0.000 1.190 218 V HN 1.000 nan 8.190 nan 0.000 0.478 219 G N 2.633 111.467 108.800 0.057 0.000 2.443 219 G HA2 0.296 4.256 3.960 -0.000 0.000 0.219 219 G HA3 0.296 4.256 3.960 -0.000 0.000 0.219 219 G C 0.949 175.863 174.900 0.024 0.000 1.131 219 G CA 0.679 45.820 45.100 0.068 0.000 0.775 219 G HN 1.224 nan 8.290 nan 0.000 0.547 223 V N 2.101 122.149 119.914 0.223 0.000 2.487 223 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 223 V C -0.188 176.005 176.094 0.164 0.000 1.028 223 V CA -0.818 61.602 62.300 0.200 0.000 0.860 223 V CB 1.757 33.661 31.823 0.136 0.000 0.991 223 V HN -0.031 nan 8.190 nan 0.000 0.427 224 K N 2.333 122.833 120.400 0.167 0.000 2.118 224 K HA 0.513 4.832 4.320 -0.000 0.000 0.267 224 K C 0.464 177.196 176.600 0.220 0.000 0.991 224 K CA -0.245 56.147 56.287 0.175 0.000 0.916 224 K CB 1.951 34.523 32.500 0.120 0.000 1.041 224 K HN 0.845 nan 8.250 nan 0.000 0.455 225 S N 0.010 115.821 115.700 0.184 0.000 2.596 225 S HA -0.037 4.432 4.470 -0.000 0.000 0.260 225 S C 1.431 176.082 174.600 0.085 0.000 1.336 225 S CA -0.101 58.176 58.200 0.129 0.000 0.993 225 S CB 0.781 64.042 63.200 0.102 0.000 0.923 225 S HN 0.653 nan 8.310 nan 0.000 0.567 226 T N 0.404 114.925 114.554 -0.055 0.000 2.803 226 T HA -0.123 4.226 4.350 -0.000 0.000 0.269 226 T C 1.592 176.131 174.700 -0.269 0.000 1.052 226 T CA 1.832 63.769 62.100 -0.271 0.000 1.136 226 T CB -0.980 67.788 68.868 -0.167 0.000 0.864 226 T HN 0.864 nan 8.240 nan 0.000 0.467 227 S N -0.298 115.361 115.700 -0.068 0.000 2.557 227 S HA 0.629 5.098 4.470 -0.000 0.000 0.223 227 S C 0.601 175.243 174.600 0.069 0.000 0.969 227 S CA -0.112 58.080 58.200 -0.013 0.000 0.927 227 S CB 0.246 63.446 63.200 -0.001 0.000 0.806 227 S HN 0.540 nan 8.310 nan 0.000 0.489 228 A N 1.720 124.625 122.820 0.143 0.000 2.362 228 A HA 0.541 4.861 4.320 -0.000 0.000 0.276 228 A C 0.735 178.439 177.584 0.200 0.000 1.153 228 A CA -0.575 51.562 52.037 0.166 0.000 0.813 228 A CB 0.377 19.484 19.000 0.179 0.000 1.081 228 A HN 0.455 nan 8.150 nan 0.000 0.507 229 K N 1.104 121.571 120.400 0.111 0.000 2.374 229 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 229 K C -0.402 176.213 176.600 0.025 0.000 1.040 229 K CA -0.033 56.296 56.287 0.070 0.000 1.085 229 K CB 0.611 33.145 32.500 0.058 0.000 0.873 229 K HN 0.744 nan 8.250 nan 0.000 0.539 230 D N 0.661 121.086 120.400 0.043 0.000 2.375 230 D HA 0.171 4.811 4.640 -0.000 0.000 0.247 230 D C 0.716 177.049 176.300 0.056 0.000 1.061 230 D CA -0.379 53.646 54.000 0.041 0.000 0.834 230 D CB 1.797 42.632 40.800 0.059 0.000 1.247 230 D HN -0.087 nan 8.370 nan 0.000 0.489 231 L N 2.744 123.992 121.223 0.041 0.000 2.376 231 L HA 0.145 4.485 4.340 -0.000 0.000 0.219 231 L C 1.652 178.686 176.870 0.275 0.000 1.133 231 L CA 0.785 55.677 54.840 0.086 0.000 0.816 231 L CB -0.640 41.412 42.059 -0.012 0.000 0.933 231 L HN 0.747 nan 8.230 nan 0.000 0.449 232 G N 0.263 109.193 108.800 0.217 0.000 2.484 232 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.225 232 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.225 232 G C -0.262 174.795 174.900 0.262 0.000 1.250 232 G CA -0.227 45.026 45.100 0.255 0.000 0.926 232 G HN 0.216 nan 8.290 nan 0.000 0.581 233 N N 0.998 119.887 118.700 0.315 0.000 2.420 233 N HA 0.315 5.054 4.740 -0.000 0.000 0.262 233 N C 1.159 176.799 175.510 0.217 0.000 1.144 233 N CA 0.638 53.826 53.050 0.230 0.000 0.952 233 N CB 1.140 39.746 38.487 0.198 0.000 1.081 233 N HN 1.467 nan 8.380 nan 0.000 0.480 234 V N 1.487 121.494 119.914 0.154 0.000 3.176 234 V HA 0.432 4.552 4.120 -0.000 0.000 0.332 234 V C 1.458 177.577 176.094 0.042 0.000 1.414 234 V CA 0.248 62.627 62.300 0.132 0.000 1.133 234 V CB -0.201 31.723 31.823 0.168 0.000 1.088 234 V HN 0.510 nan 8.190 nan 0.000 0.473 235 A N 0.557 123.397 122.820 0.033 0.000 1.968 235 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 235 A C 1.698 179.262 177.584 -0.033 0.000 1.169 235 A CA 1.845 53.883 52.037 0.002 0.000 0.638 235 A CB -0.269 18.743 19.000 0.020 0.000 0.812 235 A HN 0.553 nan 8.150 nan 0.000 0.446 236 D N -0.596 119.795 120.400 -0.015 0.000 2.398 236 D HA 0.384 5.024 4.640 -0.000 0.000 0.210 236 D C 0.670 176.911 176.300 -0.098 0.000 1.094 236 D CA 0.603 54.587 54.000 -0.027 0.000 0.839 236 D CB 0.315 41.176 40.800 0.101 0.000 0.963 236 D HN 0.413 nan 8.370 nan 0.000 0.506 237 A N 0.175 122.922 122.820 -0.122 0.000 2.246 237 A HA 0.481 4.801 4.320 -0.000 0.000 0.291 237 A C -0.962 176.538 177.584 -0.140 0.000 1.103 237 A CA -0.297 51.695 52.037 -0.076 0.000 0.844 237 A CB 0.474 19.490 19.000 0.026 0.000 1.136 237 A HN 0.059 nan 8.150 nan 0.000 0.500 238 Y N 0.876 121.181 120.300 0.008 0.000 2.748 238 Y HA 0.297 4.846 4.550 -0.000 0.000 0.359 238 Y C 1.151 177.152 175.900 0.167 0.000 1.030 238 Y CA -0.624 57.510 58.100 0.056 0.000 1.169 238 Y CB 0.668 39.133 38.460 0.009 0.000 1.127 238 Y HN 0.297 nan 8.280 nan 0.000 0.644 239 V N 0.715 120.798 119.914 0.283 0.000 2.278 239 V HA -0.406 3.714 4.120 -0.000 0.000 0.251 239 V C 2.199 178.434 176.094 0.236 0.000 1.062 239 V CA 2.615 65.100 62.300 0.308 0.000 1.038 239 V CB -0.307 31.611 31.823 0.159 0.000 0.646 239 V HN 0.694 nan 8.190 nan 0.000 0.447 240 N N -0.252 118.550 118.700 0.170 0.000 2.166 240 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 240 N C 1.799 177.394 175.510 0.142 0.000 1.019 240 N CA 1.330 54.455 53.050 0.124 0.000 0.856 240 N CB -0.086 38.458 38.487 0.095 0.000 0.993 240 N HN 0.411 nan 8.380 nan 0.000 0.426 241 E N -0.875 119.436 120.200 0.186 0.000 2.250 241 E HA -0.088 4.261 4.350 -0.000 0.000 0.192 241 E C 1.379 178.090 176.600 0.185 0.000 0.986 241 E CA -0.022 56.462 56.400 0.140 0.000 0.849 241 E CB -0.417 29.338 29.700 0.092 0.000 0.797 241 E HN 0.477 nan 8.360 nan 0.000 0.482 242 W N 2.354 123.673 121.300 0.032 0.000 2.290 242 W HA -0.273 4.387 4.660 -0.001 0.000 0.323 242 W C 2.104 178.619 176.519 -0.007 0.000 1.260 242 W CA 2.009 59.363 57.345 0.014 0.000 1.266 242 W CB -0.788 28.694 29.460 0.036 0.000 1.149 242 W HN -0.002 nan 8.180 nan 0.000 0.482 243 S N -0.308 115.547 115.700 0.257 0.000 2.370 243 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 243 S C 1.728 176.385 174.600 0.095 0.000 1.033 243 S CA 2.285 60.553 58.200 0.113 0.000 1.011 243 S CB -0.721 62.501 63.200 0.036 0.000 0.852 243 S HN 0.301 nan 8.310 nan 0.000 0.457 244 T N 1.783 116.385 114.554 0.079 0.000 2.821 244 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 244 T C 2.090 176.806 174.700 0.027 0.000 1.046 244 T CA 1.315 63.438 62.100 0.039 0.000 1.139 244 T CB -0.292 68.588 68.868 0.020 0.000 0.871 244 T HN 0.344 nan 8.240 nan 0.000 0.454 245 S N 1.065 116.783 115.700 0.029 0.000 2.402 245 S HA 0.096 4.566 4.470 -0.000 0.000 0.229 245 S C 1.981 176.603 174.600 0.037 0.000 1.021 245 S CA 0.650 58.829 58.200 -0.035 0.000 0.974 245 S CB -0.294 62.834 63.200 -0.120 0.000 0.800 245 S HN 0.442 nan 8.310 nan 0.000 0.484 246 I N 1.549 122.193 120.570 0.123 0.000 2.439 246 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 246 I C 2.324 178.496 176.117 0.091 0.000 1.139 246 I CA 0.879 62.262 61.300 0.138 0.000 1.438 246 I CB -0.254 37.849 38.000 0.172 0.000 1.085 246 I HN 0.217 nan 8.210 nan 0.000 0.427 247 E N 0.969 121.207 120.200 0.063 0.000 2.106 247 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 247 E C 1.671 178.286 176.600 0.025 0.000 0.984 247 E CA 0.935 57.356 56.400 0.035 0.000 0.806 247 E CB -0.387 29.326 29.700 0.022 0.000 0.750 247 E HN 0.532 nan 8.360 nan 0.000 0.458 248 N N 0.705 119.430 118.700 0.042 0.000 2.244 248 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 248 N C 2.024 177.586 175.510 0.088 0.000 1.016 248 N CA 0.628 53.717 53.050 0.066 0.000 0.866 248 N CB -0.241 38.311 38.487 0.109 0.000 0.980 248 N HN 0.019 nan 8.380 nan 0.000 0.430 249 V N 1.509 121.513 119.914 0.151 0.000 2.379 249 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 249 V C 2.371 178.485 176.094 0.033 0.000 1.044 249 V CA 1.046 63.453 62.300 0.178 0.000 1.036 249 V CB -0.482 31.492 31.823 0.252 0.000 0.664 249 V HN 0.200 nan 8.190 nan 0.000 0.453 250 L N -0.469 120.773 121.223 0.033 0.000 2.083 250 L HA -0.177 4.162 4.340 -0.000 0.000 0.209 250 L C 2.574 179.401 176.870 -0.073 0.000 1.083 250 L CA 1.648 56.490 54.840 0.003 0.000 0.752 250 L CB -0.559 41.513 42.059 0.021 0.000 0.899 250 L HN 0.291 nan 8.230 nan 0.000 0.433 251 K N -0.414 119.925 120.400 -0.102 0.000 2.103 251 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 251 K C 2.252 178.690 176.600 -0.270 0.000 1.052 251 K CA 0.925 57.127 56.287 -0.142 0.000 0.945 251 K CB -0.086 32.348 32.500 -0.110 0.000 0.722 251 K HN 0.174 nan 8.250 nan 0.000 0.443 252 R N 0.292 120.520 120.500 -0.453 0.000 2.062 252 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 252 R C -0.002 175.743 176.300 -0.924 0.000 1.128 252 R CA 1.165 56.760 56.100 -0.842 0.000 0.960 252 R CB 0.162 29.594 30.300 -1.447 0.000 0.855 252 R HN 0.060 nan 8.270 nan 0.000 0.432 253 Y N 0.571 120.596 120.300 -0.458 0.000 2.593 253 Y HA 0.342 4.892 4.550 0.000 0.000 0.331 253 Y C 0.611 176.347 175.900 -0.274 0.000 0.986 253 Y CA -0.890 56.872 58.100 -0.563 0.000 1.262 253 Y CB 1.266 39.116 38.460 -1.017 0.000 1.098 253 Y HN -0.139 nan 8.280 nan 0.000 0.506 254 R N 1.147 121.605 120.500 -0.069 0.000 2.193 254 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 254 R C -0.378 175.954 176.300 0.054 0.000 1.055 254 R CA 0.449 56.542 56.100 -0.012 0.000 0.995 254 R CB 0.037 30.321 30.300 -0.025 0.000 0.893 254 R HN 0.660 nan 8.270 nan 0.000 0.459 255 N N 0.937 119.707 118.700 0.117 0.000 2.886 255 N HA 0.263 5.002 4.740 -0.000 0.000 0.285 255 N C -0.722 174.958 175.510 0.283 0.000 1.706 255 N CA -0.180 52.970 53.050 0.167 0.000 0.904 255 N CB 0.956 39.533 38.487 0.151 0.000 1.224 255 N HN -0.058 nan 8.380 nan 0.000 0.488 256 I N 0.734 121.456 120.570 0.253 0.000 2.519 256 I HA 0.094 4.264 4.170 -0.000 0.000 0.287 256 I C 0.802 177.031 176.117 0.185 0.000 1.047 256 I CA -0.259 61.230 61.300 0.316 0.000 1.381 256 I CB 0.868 39.017 38.000 0.248 0.000 1.417 256 I HN 0.324 nan 8.210 nan 0.000 0.540 257 N N 3.457 122.245 118.700 0.147 0.000 2.648 257 N HA 0.279 5.019 4.740 -0.000 0.000 0.234 257 N C -0.048 175.495 175.510 0.054 0.000 1.034 257 N CA 0.114 53.208 53.050 0.073 0.000 1.205 257 N CB -0.150 38.359 38.487 0.036 0.000 1.573 257 N HN 0.667 nan 8.380 nan 0.000 0.615 258 A N 0.908 123.743 122.820 0.026 0.000 2.306 258 A HA 0.652 4.971 4.320 -0.000 0.000 0.314 258 A C -0.688 176.914 177.584 0.030 0.000 1.164 258 A CA -0.338 51.705 52.037 0.011 0.000 0.822 258 A CB 0.807 19.789 19.000 -0.029 0.000 1.130 258 A HN 0.064 nan 8.150 nan 0.000 0.496 259 V N 3.095 123.030 119.914 0.036 0.000 2.444 259 V HA 0.358 4.478 4.120 -0.000 0.000 0.294 259 V C -0.496 175.614 176.094 0.026 0.000 1.022 259 V CA -0.478 61.853 62.300 0.052 0.000 0.850 259 V CB 1.709 33.578 31.823 0.076 0.000 0.992 259 V HN 0.647 nan 8.190 nan 0.000 0.426 260 V N 8.151 128.072 119.914 0.012 0.000 2.350 260 V HA 0.424 4.543 4.120 -0.000 0.000 0.276 260 V C -1.996 174.095 176.094 -0.005 0.000 1.028 260 V CA -1.520 60.774 62.300 -0.010 0.000 0.860 260 V CB 1.678 33.475 31.823 -0.042 0.000 0.990 260 V HN 0.717 nan 8.190 nan 0.000 0.453 261 P HA 0.242 nan 4.420 nan 0.000 0.281 261 P C 0.962 178.218 177.300 -0.074 0.000 1.264 261 P CA -0.245 62.854 63.100 -0.001 0.000 0.824 261 P CB 1.688 33.415 31.700 0.046 0.000 1.092 262 G N 0.445 109.155 108.800 -0.150 0.000 2.442 262 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 262 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 262 G C 0.395 174.955 174.900 -0.566 0.000 1.141 262 G CA 0.898 45.762 45.100 -0.393 0.000 0.763 262 G HN 0.637 nan 8.290 nan 0.000 0.554 263 H N -0.932 118.167 119.070 0.049 0.000 2.759 263 H HA 0.540 5.095 4.556 -0.000 0.000 0.354 263 H C 0.473 175.843 175.328 0.070 0.000 1.074 263 H CA -0.173 55.922 56.048 0.078 0.000 1.226 263 H CB 1.452 31.284 29.762 0.118 0.000 1.648 263 H HN 0.589 nan 8.280 nan 0.000 0.529 264 G N 2.139 111.042 108.800 0.172 0.000 2.479 264 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 264 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 264 G C -0.534 174.405 174.900 0.064 0.000 1.295 264 G CA -0.969 44.197 45.100 0.109 0.000 0.922 264 G HN 0.466 nan 8.290 nan 0.000 0.582 278 G N 2.193 110.998 108.800 0.009 0.000 3.247 278 G HA2 0.859 4.818 3.960 -0.000 0.000 0.199 278 G HA3 0.859 4.818 3.960 -0.000 0.000 0.199 278 G C -1.340 173.573 174.900 0.021 0.000 1.172 278 G CA 0.448 45.554 45.100 0.011 0.000 0.844 278 G HN 0.804 nan 8.290 nan 0.000 0.619 279 D N -1.465 118.954 120.400 0.032 0.000 2.898 279 D HA 0.227 4.867 4.640 -0.000 0.000 0.266 279 D C 1.037 177.375 176.300 0.064 0.000 1.173 279 D CA -0.681 53.347 54.000 0.046 0.000 1.078 279 D CB 0.841 41.664 40.800 0.039 0.000 1.326 279 D HN 0.378 nan 8.370 nan 0.000 0.622 280 K N -0.594 119.849 120.400 0.072 0.000 2.360 280 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 280 K C 1.766 178.409 176.600 0.072 0.000 1.046 280 K CA 1.224 57.559 56.287 0.080 0.000 0.945 280 K CB -0.750 31.797 32.500 0.079 0.000 0.750 280 K HN 0.499 nan 8.250 nan 0.000 0.464 281 G N 1.051 109.887 108.800 0.059 0.000 2.470 281 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 281 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 281 G C 1.330 176.283 174.900 0.089 0.000 1.121 281 G CA 0.382 45.517 45.100 0.058 0.000 0.766 281 G HN 0.222 nan 8.290 nan 0.000 0.553 282 L N -0.424 120.854 121.223 0.092 0.000 2.156 282 L HA 0.086 4.425 4.340 -0.000 0.000 0.208 282 L C 2.738 179.700 176.870 0.153 0.000 1.095 282 L CA 0.365 55.287 54.840 0.137 0.000 0.770 282 L CB -0.232 41.892 42.059 0.108 0.000 0.914 282 L HN 0.207 nan 8.230 nan 0.000 0.439 283 L N -0.726 120.566 121.223 0.114 0.000 2.131 283 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 283 L C 2.378 179.290 176.870 0.069 0.000 1.087 283 L CA 0.768 55.667 54.840 0.099 0.000 0.767 283 L CB -0.209 41.910 42.059 0.100 0.000 0.917 283 L HN 0.241 nan 8.230 nan 0.000 0.441 284 L N -1.073 120.196 121.223 0.076 0.000 2.109 284 L HA -0.207 4.132 4.340 -0.000 0.000 0.207 284 L C 2.643 179.550 176.870 0.061 0.000 1.086 284 L CA 0.971 55.845 54.840 0.055 0.000 0.760 284 L CB -0.752 41.342 42.059 0.057 0.000 0.910 284 L HN 0.333 nan 8.230 nan 0.000 0.437 285 H N 0.288 119.356 119.070 -0.004 0.000 2.357 285 H HA -0.132 4.424 4.556 -0.000 0.000 0.301 285 H C 2.104 177.407 175.328 -0.042 0.000 1.082 285 H CA 2.125 58.164 56.048 -0.015 0.000 1.342 285 H CB -0.121 29.640 29.762 -0.001 0.000 1.389 285 H HN 0.069 nan 8.280 nan 0.000 0.511 286 T N 0.832 115.266 114.554 -0.199 0.000 2.821 286 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 286 T C 2.243 176.756 174.700 -0.312 0.000 1.046 286 T CA 1.157 63.069 62.100 -0.314 0.000 1.139 286 T CB -0.229 68.560 68.868 -0.132 0.000 0.871 286 T HN 0.235 nan 8.240 nan 0.000 0.454 287 L N 0.897 122.016 121.223 -0.174 0.000 2.141 287 L HA -0.094 4.245 4.340 -0.000 0.000 0.209 287 L C 2.502 179.280 176.870 -0.153 0.000 1.094 287 L CA 1.175 55.927 54.840 -0.147 0.000 0.763 287 L CB -0.418 41.606 42.059 -0.059 0.000 0.908 287 L HN 0.221 nan 8.230 nan 0.000 0.437 288 D N 0.220 120.533 120.400 -0.146 0.000 2.117 288 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 288 D C 2.265 178.465 176.300 -0.166 0.000 0.982 288 D CA 1.165 55.094 54.000 -0.119 0.000 0.828 288 D CB 0.042 40.803 40.800 -0.065 0.000 0.967 288 D HN 0.191 nan 8.370 nan 0.000 0.464 289 L N -0.166 120.894 121.223 -0.271 0.000 2.141 289 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 289 L C 2.423 179.142 176.870 -0.250 0.000 1.094 289 L CA 0.511 55.190 54.840 -0.269 0.000 0.763 289 L CB -0.293 41.545 42.059 -0.368 0.000 0.908 289 L HN 0.159 nan 8.230 nan 0.000 0.437 290 L N -0.702 120.343 121.223 -0.298 0.000 2.291 290 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 290 L C 1.465 178.247 176.870 -0.147 0.000 1.120 290 L CA 0.500 55.179 54.840 -0.270 0.000 0.799 290 L CB -0.286 41.569 42.059 -0.339 0.000 0.925 290 L HN 0.166 nan 8.230 nan 0.000 0.446 291 K N 0.000 120.328 120.400 -0.120 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 291 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 291 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543