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 2j0h_1_F DATA FIRST_RESID 77 DATA SEQUENCE PRTcKDLLDR GHFLSGWHTI YLPDCRPLTV LcDMDTDGGG WTVFQRRVDG DATA SEQUENCE SVDFYRDWAT YKQGFGSRLG EFWLGNDNIH ALTAQGTSEL RTDLVDFEDN DATA SEQUENCE YQFAKYRSFK VADEAEKYNL VLGAFVEGSA GDSLTFHNNQ SFSTKDQDND DATA SEQUENCE LNTGNcAVMF QGAWWYKNcH TSNLNGRYLR GTHGSFANGI NWKSGKGYNY DATA SEQUENCE SYKVSEMKVR PA 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 77 P HA 0.000 nan 4.420 nan 0.000 0.216 77 P C 0.000 177.364 177.300 0.106 0.000 1.155 77 P CA 0.000 63.124 63.100 0.040 0.000 0.800 77 P CB 0.000 31.754 31.700 0.090 0.000 0.726 78 R N 0.508 121.025 120.500 0.028 0.000 2.404 78 R HA 0.407 4.747 4.340 0.000 0.000 0.237 78 R C 0.604 176.897 176.300 -0.012 0.000 0.907 78 R CA 1.123 57.240 56.100 0.030 0.000 1.063 78 R CB 0.529 30.832 30.300 0.005 0.000 1.134 78 R HN 0.695 nan 8.270 nan 0.000 0.529 79 T N -6.041 108.486 114.554 -0.046 0.000 2.749 79 T HA 0.140 4.490 4.350 0.000 0.000 0.310 79 T C 0.851 175.479 174.700 -0.119 0.000 1.496 79 T CA -0.663 61.393 62.100 -0.073 0.000 1.006 79 T CB 0.815 69.633 68.868 -0.084 0.000 1.457 79 T HN -0.073 nan 8.240 nan 0.000 0.497 80 c N 0.610 119.131 118.600 -0.130 0.000 2.422 80 c HA 0.048 4.618 4.570 0.000 0.000 0.279 80 c C 2.671 176.632 174.090 -0.215 0.000 1.305 80 c CA 1.077 57.294 56.329 -0.187 0.000 1.757 80 c CB -1.169 41.257 42.510 -0.140 0.000 1.962 80 c HN 1.012 nan 8.230 nan 0.000 0.499 81 K N 1.735 122.016 120.400 -0.198 0.000 2.057 81 K HA -0.119 4.201 4.320 0.000 0.000 0.207 81 K C 1.437 177.930 176.600 -0.178 0.000 1.049 81 K CA 1.773 57.935 56.287 -0.208 0.000 0.931 81 K CB -0.656 31.716 32.500 -0.212 0.000 0.714 81 K HN 0.402 nan 8.250 nan 0.000 0.440 82 D N 0.367 120.675 120.400 -0.152 0.000 2.092 82 D HA -0.188 4.452 4.640 0.000 0.000 0.193 82 D C 2.005 178.208 176.300 -0.161 0.000 0.994 82 D CA 1.372 55.294 54.000 -0.130 0.000 0.828 82 D CB -0.335 40.407 40.800 -0.098 0.000 0.963 82 D HN 0.181 nan 8.370 nan 0.000 0.450 83 L N 0.105 121.188 121.223 -0.233 0.000 2.079 83 L HA -0.190 4.150 4.340 0.000 0.000 0.210 83 L C 2.435 179.162 176.870 -0.239 0.000 1.081 83 L CA 0.519 55.153 54.840 -0.344 0.000 0.752 83 L CB -0.312 41.376 42.059 -0.619 0.000 0.896 83 L HN 0.084 nan 8.230 nan 0.000 0.433 84 L N -0.233 120.831 121.223 -0.264 0.000 2.056 84 L HA -0.205 4.135 4.340 0.000 0.000 0.207 84 L C 1.882 178.577 176.870 -0.291 0.000 1.078 84 L CA 1.877 56.538 54.840 -0.298 0.000 0.749 84 L CB -0.660 41.255 42.059 -0.240 0.000 0.901 84 L HN 0.167 nan 8.230 nan 0.000 0.433 85 D N -0.286 119.999 120.400 -0.192 0.000 2.309 85 D HA -0.106 4.534 4.640 0.000 0.000 0.212 85 D C 1.706 177.935 176.300 -0.119 0.000 0.968 85 D CA 0.918 54.834 54.000 -0.139 0.000 0.882 85 D CB 0.017 40.753 40.800 -0.106 0.000 0.918 85 D HN 0.445 nan 8.370 nan 0.000 0.503 86 R N -1.112 119.322 120.500 -0.111 0.000 2.432 86 R HA 0.343 4.683 4.340 0.000 0.000 0.260 86 R C 0.941 177.188 176.300 -0.088 0.000 0.935 86 R CA 0.372 56.443 56.100 -0.049 0.000 1.080 86 R CB 0.981 31.294 30.300 0.021 0.000 1.155 86 R HN 0.040 nan 8.270 nan 0.000 0.531 87 G N 1.159 109.784 108.800 -0.292 0.000 2.138 87 G HA2 -0.223 3.738 3.960 0.000 0.000 0.193 87 G HA3 -0.223 3.738 3.960 0.000 0.000 0.193 87 G C -0.678 173.849 174.900 -0.622 0.000 0.998 87 G CA -0.528 44.227 45.100 -0.574 0.000 0.668 87 G HN 0.408 nan 8.290 nan 0.000 0.516 88 H N -0.091 118.693 119.070 -0.477 0.000 2.969 88 H HA 0.522 5.078 4.556 0.000 0.000 0.269 88 H C 0.806 175.933 175.328 -0.335 0.000 1.223 88 H CA -0.517 55.375 56.048 -0.260 0.000 1.400 88 H CB 0.021 29.666 29.762 -0.195 0.000 1.500 88 H HN 0.230 nan 8.280 nan 0.000 0.486 89 F N 1.116 121.109 119.950 0.071 0.000 2.754 89 F HA 0.107 4.635 4.527 0.000 0.000 0.297 89 F C 0.218 176.051 175.800 0.054 0.000 1.122 89 F CA -0.153 57.871 58.000 0.039 0.000 1.400 89 F CB 0.387 39.394 39.000 0.011 0.000 1.117 89 F HN 0.324 nan 8.300 nan 0.000 0.587 90 L N 0.301 121.671 121.223 0.244 0.000 2.276 90 L HA 0.293 4.633 4.340 0.000 0.000 0.286 90 L C 0.605 177.589 176.870 0.190 0.000 1.061 90 L CA -0.422 54.531 54.840 0.188 0.000 0.807 90 L CB 0.920 43.080 42.059 0.168 0.000 1.177 90 L HN -0.170 nan 8.230 nan 0.000 0.429 91 S N 1.714 117.491 115.700 0.129 0.000 2.563 91 S HA 0.629 5.099 4.470 0.000 0.000 0.284 91 S C 0.411 175.074 174.600 0.105 0.000 1.331 91 S CA 0.425 58.687 58.200 0.103 0.000 1.047 91 S CB 0.536 63.762 63.200 0.043 0.000 0.859 91 S HN 1.014 nan 8.310 nan 0.000 0.514 92 G N 1.072 109.910 108.800 0.063 0.000 2.359 92 G HA2 0.206 4.166 3.960 0.000 0.000 0.293 92 G HA3 0.206 4.166 3.960 0.000 0.000 0.293 92 G C -2.165 172.625 174.900 -0.183 0.000 1.300 92 G CA -1.159 43.902 45.100 -0.064 0.000 0.888 92 G HN 0.584 nan 8.290 nan 0.000 0.541 93 W N 1.236 122.438 121.300 -0.164 0.000 2.387 93 W HA 0.657 5.317 4.660 0.000 0.000 0.310 93 W C 0.300 176.636 176.519 -0.305 0.000 1.181 93 W CA 0.155 57.409 57.345 -0.151 0.000 1.333 93 W CB 0.656 30.030 29.460 -0.143 0.000 1.286 93 W HN 0.547 nan 8.180 nan 0.000 0.455 94 H N -0.011 119.113 119.070 0.090 0.000 2.731 94 H HA 0.442 4.999 4.556 0.000 0.000 0.368 94 H C 0.024 175.350 175.328 -0.003 0.000 1.168 94 H CA -1.096 54.963 56.048 0.017 0.000 1.181 94 H CB 1.697 31.406 29.762 -0.088 0.000 1.743 94 H HN 0.148 nan 8.280 nan 0.000 0.547 95 T N 1.910 116.511 114.554 0.078 0.000 2.771 95 T HA 0.571 4.921 4.350 0.000 0.000 0.291 95 T C -0.026 174.599 174.700 -0.126 0.000 0.954 95 T CA -0.678 61.388 62.100 -0.057 0.000 1.045 95 T CB -0.357 68.442 68.868 -0.115 0.000 0.917 95 T HN 0.553 nan 8.240 nan 0.000 0.484 96 I N 1.553 122.000 120.570 -0.205 0.000 3.067 96 I HA 0.687 4.857 4.170 0.000 0.000 0.312 96 I C -1.540 174.345 176.117 -0.388 0.000 1.073 96 I CA -1.843 59.359 61.300 -0.163 0.000 1.016 96 I CB 1.843 39.804 38.000 -0.065 0.000 1.227 96 I HN 0.517 nan 8.210 nan 0.000 0.456 97 Y N 2.637 122.920 120.300 -0.028 0.000 2.328 97 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 97 Y C -0.038 175.845 175.900 -0.028 0.000 0.960 97 Y CA -0.646 57.440 58.100 -0.023 0.000 1.134 97 Y CB 1.563 40.009 38.460 -0.023 0.000 1.166 97 Y HN 0.365 nan 8.280 nan 0.000 0.464 98 L N 5.493 126.750 121.223 0.056 0.000 2.476 98 L HA 0.165 4.505 4.340 0.000 0.000 0.255 98 L C -1.162 175.727 176.870 0.031 0.000 1.218 98 L CA -1.683 53.169 54.840 0.019 0.000 0.819 98 L CB 0.477 42.530 42.059 -0.011 0.000 1.119 98 L HN 0.464 nan 8.230 nan 0.000 0.485 99 P HA -0.126 nan 4.420 nan 0.000 0.249 99 P C -0.152 177.150 177.300 0.003 0.000 1.227 99 P CA 0.908 64.005 63.100 -0.004 0.000 0.753 99 P CB -0.176 31.507 31.700 -0.028 0.000 0.966 100 D N -3.318 117.092 120.400 0.016 0.000 2.540 100 D HA 0.008 4.648 4.640 0.000 0.000 0.229 100 D C 0.119 176.444 176.300 0.042 0.000 1.250 100 D CA -0.836 53.177 54.000 0.022 0.000 0.817 100 D CB -1.142 39.669 40.800 0.018 0.000 1.060 100 D HN -0.079 nan 8.370 nan 0.000 0.508 101 C N 0.839 120.179 119.300 0.066 0.000 4.432 101 C HA -0.182 4.279 4.460 0.000 0.000 0.294 101 C C 0.598 175.678 174.990 0.150 0.000 1.398 101 C CA 0.123 59.212 59.018 0.118 0.000 1.988 101 C CB -2.585 25.197 27.740 0.070 0.000 1.251 101 C HN 0.472 nan 8.230 nan 0.000 0.791 102 R N 1.357 121.914 120.500 0.095 0.000 2.368 102 R HA 0.418 4.758 4.340 0.000 0.000 0.302 102 R C -2.264 174.009 176.300 -0.044 0.000 1.002 102 R CA -1.393 54.735 56.100 0.047 0.000 0.929 102 R CB 1.056 31.365 30.300 0.016 0.000 1.073 102 R HN 0.207 nan 8.270 nan 0.000 0.464 103 P HA 0.071 nan 4.420 nan 0.000 0.280 103 P C -1.041 176.097 177.300 -0.271 0.000 1.386 103 P CA 0.084 62.937 63.100 -0.413 0.000 0.899 103 P CB 0.557 32.080 31.700 -0.294 0.000 1.098 104 L N 4.145 125.207 121.223 -0.267 0.000 2.298 104 L HA 0.295 4.635 4.340 0.000 0.000 0.284 104 L C -0.062 176.745 176.870 -0.104 0.000 1.013 104 L CA -0.386 54.370 54.840 -0.140 0.000 0.824 104 L CB 1.604 43.610 42.059 -0.089 0.000 1.221 104 L HN 0.202 nan 8.230 nan 0.000 0.418 105 T N 4.511 119.033 114.554 -0.054 0.000 2.738 105 T HA 0.292 4.642 4.350 0.000 0.000 0.293 105 T C 0.133 174.966 174.700 0.221 0.000 0.913 105 T CA -0.201 61.926 62.100 0.045 0.000 1.103 105 T CB 0.530 69.403 68.868 0.008 0.000 0.880 105 T HN 0.467 nan 8.240 nan 0.000 0.526 106 V N 2.532 122.579 119.914 0.221 0.000 3.103 106 V HA 0.805 4.926 4.120 0.000 0.000 0.318 106 V C -0.558 175.424 176.094 -0.188 0.000 1.114 106 V CA -1.473 60.901 62.300 0.125 0.000 1.020 106 V CB 1.800 33.629 31.823 0.010 0.000 1.085 106 V HN 0.577 nan 8.190 nan 0.000 0.446 107 L N 2.564 123.324 121.223 -0.771 0.000 2.257 107 L HA 0.648 4.988 4.340 0.000 0.000 0.290 107 L C -0.287 176.360 176.870 -0.372 0.000 1.044 107 L CA 0.207 54.417 54.840 -1.051 0.000 0.810 107 L CB 0.264 41.474 42.059 -1.416 0.000 1.193 107 L HN 0.929 nan 8.230 nan 0.000 0.425 108 c N 3.867 122.358 118.600 -0.181 0.000 2.307 108 c HA 0.370 4.940 4.570 0.000 0.000 0.340 108 c C -0.009 174.058 174.090 -0.039 0.000 1.275 108 c CA -0.751 55.533 56.329 -0.074 0.000 1.811 108 c CB 0.468 42.913 42.510 -0.109 0.000 2.372 108 c HN 0.729 nan 8.230 nan 0.000 0.531 109 D N 3.874 124.282 120.400 0.014 0.000 2.428 109 D HA 0.215 4.855 4.640 0.000 0.000 0.221 109 D C 0.501 176.857 176.300 0.093 0.000 1.123 109 D CA -0.281 53.748 54.000 0.049 0.000 0.869 109 D CB 0.668 41.501 40.800 0.054 0.000 1.032 109 D HN 0.350 nan 8.370 nan 0.000 0.506 110 M N 2.322 121.954 119.600 0.054 0.000 2.505 110 M HA 0.071 4.551 4.480 0.000 0.000 0.230 110 M C 0.776 177.118 176.300 0.070 0.000 1.153 110 M CA 0.137 55.463 55.300 0.043 0.000 0.997 110 M CB -0.043 32.584 32.600 0.045 0.000 1.606 110 M HN 0.430 nan 8.290 nan 0.000 0.481 111 D N -0.162 120.282 120.400 0.073 0.000 2.932 111 D HA 0.047 4.687 4.640 0.000 0.000 0.294 111 D C -0.188 176.131 176.300 0.032 0.000 1.119 111 D CA 0.699 54.725 54.000 0.044 0.000 0.980 111 D CB 0.747 41.554 40.800 0.012 0.000 1.361 111 D HN 0.102 nan 8.370 nan 0.000 0.466 112 T N 2.006 116.580 114.554 0.032 0.000 2.902 112 T HA 0.056 4.406 4.350 0.000 0.000 0.301 112 T C 0.074 174.844 174.700 0.117 0.000 1.012 112 T CA 0.194 62.272 62.100 -0.036 0.000 1.151 112 T CB 0.687 69.442 68.868 -0.187 0.000 0.946 112 T HN 0.151 nan 8.240 nan 0.000 0.542 113 D N 1.610 122.008 120.400 -0.004 0.000 2.697 113 D HA -0.210 4.430 4.640 0.000 0.000 0.235 113 D C 1.243 177.625 176.300 0.135 0.000 1.167 113 D CA 2.038 56.068 54.000 0.050 0.000 0.656 113 D CB -1.327 39.505 40.800 0.054 0.000 1.025 113 D HN 1.147 nan 8.370 nan 0.000 0.419 114 G N -1.359 107.472 108.800 0.052 0.000 2.258 114 G HA2 0.092 4.052 3.960 0.000 0.000 0.233 114 G HA3 0.092 4.052 3.960 0.000 0.000 0.233 114 G C 1.409 176.301 174.900 -0.012 0.000 1.006 114 G CA 0.698 45.800 45.100 0.003 0.000 0.620 114 G HN 1.856 nan 8.290 nan 0.000 0.511 115 G N -1.023 107.808 108.800 0.053 0.000 2.829 115 G HA2 0.465 4.425 3.960 0.000 0.000 0.628 115 G HA3 0.465 4.425 3.960 0.000 0.000 0.628 115 G C 1.443 176.212 174.900 -0.219 0.000 1.412 115 G CA 1.231 46.346 45.100 0.025 0.000 0.864 115 G HN 2.593 nan 8.290 nan 0.000 0.544 116 G N -2.248 106.442 108.800 -0.183 0.000 2.131 116 G HA2 -0.107 3.853 3.960 0.000 0.000 0.223 116 G HA3 -0.107 3.853 3.960 0.000 0.000 0.223 116 G C 0.264 174.959 174.900 -0.343 0.000 0.990 116 G CA 0.782 45.707 45.100 -0.293 0.000 0.671 116 G HN 1.521 nan 8.290 nan 0.000 0.521 117 W N 0.926 122.171 121.300 -0.091 0.000 2.351 117 W HA 0.596 5.256 4.660 0.000 0.000 0.311 117 W C 0.625 177.094 176.519 -0.084 0.000 1.168 117 W CA -0.422 56.876 57.345 -0.078 0.000 1.200 117 W CB 1.155 30.564 29.460 -0.085 0.000 1.221 117 W HN 0.050 nan 8.180 nan 0.000 0.519 118 T N 3.050 117.712 114.554 0.180 0.000 2.771 118 T HA 0.346 4.697 4.350 0.000 0.000 0.291 118 T C -0.291 174.495 174.700 0.144 0.000 0.954 118 T CA -0.585 61.575 62.100 0.100 0.000 1.045 118 T CB 0.738 69.651 68.868 0.076 0.000 0.917 118 T HN 0.086 nan 8.240 nan 0.000 0.484 119 V N 5.504 125.451 119.914 0.054 0.000 2.370 119 V HA 0.293 4.413 4.120 0.000 0.000 0.279 119 V C 0.460 176.624 176.094 0.116 0.000 1.029 119 V CA -0.513 61.790 62.300 0.004 0.000 0.870 119 V CB 0.411 32.201 31.823 -0.055 0.000 0.984 119 V HN 0.984 nan 8.190 nan 0.000 0.451 120 F N 1.485 121.416 119.950 -0.032 0.000 2.720 120 F HA 0.488 5.015 4.527 0.000 0.000 0.301 120 F C 0.558 176.240 175.800 -0.196 0.000 1.103 120 F CA -0.064 57.886 58.000 -0.084 0.000 1.291 120 F CB 0.419 39.268 39.000 -0.251 0.000 1.086 120 F HN 0.431 nan 8.300 nan 0.000 0.592 121 Q N 1.910 121.350 119.800 -0.600 0.000 2.315 121 Q HA 0.463 4.803 4.340 0.000 0.000 0.273 121 Q C -1.704 173.948 176.000 -0.580 0.000 1.053 121 Q CA -0.571 54.965 55.803 -0.445 0.000 0.817 121 Q CB 2.833 31.526 28.738 -0.074 0.000 1.326 121 Q HN 0.543 nan 8.270 nan 0.000 0.423 122 R N 2.769 122.870 120.500 -0.665 0.000 2.510 122 R HA 0.474 4.814 4.340 0.000 0.000 0.287 122 R C -1.267 174.865 176.300 -0.280 0.000 1.084 122 R CA -0.501 55.299 56.100 -0.500 0.000 0.934 122 R CB 1.046 30.974 30.300 -0.619 0.000 1.201 122 R HN 0.486 nan 8.270 nan 0.000 0.431 123 R N 3.297 123.678 120.500 -0.200 0.000 2.514 123 R HA 0.443 4.783 4.340 0.000 0.000 0.301 123 R C -0.395 175.903 176.300 -0.004 0.000 0.962 123 R CA -0.684 55.349 56.100 -0.111 0.000 0.882 123 R CB 1.963 32.209 30.300 -0.090 0.000 1.143 123 R HN 0.479 nan 8.270 nan 0.000 0.452 124 V N 0.774 120.698 119.914 0.018 0.000 3.221 124 V HA -0.021 4.099 4.120 0.000 0.000 0.254 124 V C -0.303 175.779 176.094 -0.021 0.000 1.586 124 V CA 1.136 63.450 62.300 0.023 0.000 1.074 124 V CB 0.615 32.442 31.823 0.006 0.000 0.912 124 V HN 0.883 nan 8.190 nan 0.000 0.426 125 D N -1.548 118.672 120.400 -0.299 0.000 2.412 125 D HA 0.246 4.886 4.640 0.000 0.000 0.326 125 D C 1.308 177.054 176.300 -0.925 0.000 1.209 125 D CA 0.900 54.650 54.000 -0.416 0.000 0.876 125 D CB 0.382 41.095 40.800 -0.144 0.000 1.344 125 D HN 0.710 nan 8.370 nan 0.000 0.503 126 G N 0.721 108.752 108.800 -1.282 0.000 2.143 126 G HA2 -0.332 3.628 3.960 0.000 0.000 0.249 126 G HA3 -0.332 3.628 3.960 0.000 0.000 0.249 126 G C 1.125 175.893 174.900 -0.221 0.000 0.981 126 G CA 0.913 45.483 45.100 -0.884 0.000 0.665 126 G HN 0.867 nan 8.290 nan 0.000 0.528 127 S N -1.714 113.907 115.700 -0.132 0.000 2.489 127 S HA 0.433 4.903 4.470 0.000 0.000 0.228 127 S C 0.827 175.479 174.600 0.087 0.000 0.995 127 S CA 0.877 59.074 58.200 -0.005 0.000 0.934 127 S CB 0.642 63.846 63.200 0.006 0.000 0.771 127 S HN 0.902 nan 8.310 nan 0.000 0.522 128 V N 2.518 122.539 119.914 0.180 0.000 2.495 128 V HA 0.385 4.505 4.120 0.000 0.000 0.298 128 V C -0.630 175.691 176.094 0.378 0.000 1.031 128 V CA -1.011 61.452 62.300 0.272 0.000 0.871 128 V CB 1.680 33.723 31.823 0.366 0.000 0.988 128 V HN 0.243 nan 8.190 nan 0.000 0.432 129 D N 2.683 123.225 120.400 0.236 0.000 2.371 129 D HA 0.155 4.795 4.640 0.000 0.000 0.256 129 D C 0.118 176.545 176.300 0.211 0.000 1.193 129 D CA 0.255 54.389 54.000 0.224 0.000 0.881 129 D CB 0.772 41.623 40.800 0.086 0.000 1.143 129 D HN 0.375 nan 8.370 nan 0.000 0.473 130 F N 2.629 122.721 119.950 0.237 0.000 2.721 130 F HA 0.099 4.626 4.527 0.000 0.000 0.301 130 F C 0.667 176.647 175.800 0.300 0.000 1.096 130 F CA -0.420 57.779 58.000 0.331 0.000 1.308 130 F CB -0.082 39.163 39.000 0.408 0.000 1.086 130 F HN 0.412 nan 8.300 nan 0.000 0.587 131 Y N 3.410 123.838 120.300 0.214 0.000 2.889 131 Y HA 0.251 4.801 4.550 0.000 0.000 0.367 131 Y C 0.413 176.347 175.900 0.058 0.000 1.197 131 Y CA -0.790 57.401 58.100 0.151 0.000 1.993 131 Y CB -0.945 37.577 38.460 0.103 0.000 2.112 131 Y HN -0.174 nan 8.280 nan 0.000 0.413 132 R N 0.883 121.317 120.500 -0.111 0.000 2.875 132 R HA 0.288 4.629 4.340 0.000 0.000 0.251 132 R C -0.193 176.052 176.300 -0.091 0.000 1.123 132 R CA -0.780 55.153 56.100 -0.279 0.000 1.064 132 R CB 0.516 30.406 30.300 -0.684 0.000 1.205 132 R HN 0.461 nan 8.270 nan 0.000 0.503 133 D N -1.059 119.287 120.400 -0.090 0.000 2.451 133 D HA -0.028 4.612 4.640 0.000 0.000 0.259 133 D C 0.919 177.353 176.300 0.223 0.000 1.201 133 D CA -0.628 53.406 54.000 0.056 0.000 1.028 133 D CB 0.526 41.343 40.800 0.029 0.000 1.095 133 D HN 0.496 nan 8.370 nan 0.000 0.539 134 W N 0.436 121.801 121.300 0.107 0.000 2.338 134 W HA -0.229 4.431 4.660 0.000 0.000 0.304 134 W C 1.727 178.368 176.519 0.203 0.000 1.212 134 W CA 2.261 59.721 57.345 0.191 0.000 1.264 134 W CB -0.416 29.137 29.460 0.155 0.000 1.142 134 W HN 0.538 nan 8.180 nan 0.000 0.512 135 A N 0.169 123.178 122.820 0.315 0.000 1.972 135 A HA -0.182 4.139 4.320 0.000 0.000 0.219 135 A C 1.942 179.584 177.584 0.096 0.000 1.169 135 A CA 2.353 54.512 52.037 0.203 0.000 0.635 135 A CB -1.141 17.958 19.000 0.164 0.000 0.810 135 A HN 0.293 nan 8.150 nan 0.000 0.446 136 T N -1.702 112.880 114.554 0.048 0.000 2.770 136 T HA -0.082 4.268 4.350 0.000 0.000 0.263 136 T C 1.685 176.409 174.700 0.040 0.000 1.039 136 T CA 1.453 63.529 62.100 -0.040 0.000 1.142 136 T CB -0.405 68.306 68.868 -0.263 0.000 0.868 136 T HN 0.538 nan 8.240 nan 0.000 0.435 137 Y N 1.551 121.862 120.300 0.019 0.000 2.421 137 Y HA -0.018 4.532 4.550 0.000 0.000 0.292 137 Y C 2.470 178.349 175.900 -0.036 0.000 1.136 137 Y CA 0.939 59.067 58.100 0.046 0.000 1.255 137 Y CB -0.054 38.333 38.460 -0.121 0.000 0.991 137 Y HN 0.092 nan 8.280 nan 0.000 0.552 138 K N 0.765 121.154 120.400 -0.018 0.000 1.985 138 K HA -0.250 4.070 4.320 0.000 0.000 0.210 138 K C 1.882 178.502 176.600 0.034 0.000 1.047 138 K CA 2.031 58.280 56.287 -0.064 0.000 0.932 138 K CB -0.146 32.377 32.500 0.038 0.000 0.716 138 K HN 0.489 nan 8.250 nan 0.000 0.439 139 Q N -0.424 119.428 119.800 0.086 0.000 2.392 139 Q HA 0.175 4.515 4.340 0.000 0.000 0.203 139 Q C 0.352 176.413 176.000 0.100 0.000 0.917 139 Q CA 0.377 56.230 55.803 0.083 0.000 0.939 139 Q CB 0.547 29.331 28.738 0.076 0.000 1.063 139 Q HN 0.353 nan 8.270 nan 0.000 0.516 140 G N 1.284 110.198 108.800 0.189 0.000 2.699 140 G HA2 -0.035 3.925 3.960 0.000 0.000 0.686 140 G HA3 -0.035 3.925 3.960 0.000 0.000 0.686 140 G C -0.628 174.410 174.900 0.229 0.000 1.301 140 G CA -0.415 44.802 45.100 0.195 0.000 0.816 140 G HN 0.604 nan 8.290 nan 0.000 0.595 141 F N -1.705 118.252 119.950 0.011 0.000 2.741 141 F HA 0.897 5.424 4.527 0.000 0.000 0.311 141 F C 0.640 176.436 175.800 -0.007 0.000 1.149 141 F CA 0.096 58.053 58.000 -0.071 0.000 0.930 141 F CB 0.999 39.876 39.000 -0.206 0.000 1.312 141 F HN 2.522 nan 8.300 nan 0.000 0.450 142 G N 0.621 109.506 108.800 0.141 0.000 2.384 142 G HA2 0.431 4.392 3.960 0.000 0.000 0.204 142 G HA3 0.431 4.392 3.960 0.000 0.000 0.204 142 G C -1.374 173.576 174.900 0.082 0.000 1.237 142 G CA -0.381 44.796 45.100 0.128 0.000 1.060 142 G HN 1.894 nan 8.290 nan 0.000 0.514 143 S N -1.138 114.641 115.700 0.130 0.000 2.547 143 S HA 0.608 5.078 4.470 0.000 0.000 0.281 143 S C 1.223 175.821 174.600 -0.003 0.000 1.118 143 S CA 0.089 58.295 58.200 0.010 0.000 0.947 143 S CB 1.617 64.838 63.200 0.035 0.000 1.053 143 S HN 0.803 nan 8.310 nan 0.000 0.482 144 R N 2.201 122.496 120.500 -0.342 0.000 2.249 144 R HA -0.032 4.308 4.340 0.000 0.000 0.230 144 R C 0.822 177.169 176.300 0.079 0.000 1.121 144 R CA 0.922 56.692 56.100 -0.550 0.000 0.997 144 R CB -0.420 28.986 30.300 -1.490 0.000 0.867 144 R HN 0.484 nan 8.270 nan 0.000 0.465 145 L N -0.814 120.432 121.223 0.038 0.000 2.554 145 L HA 0.105 4.446 4.340 0.000 0.000 0.226 145 L C 1.303 178.279 176.870 0.177 0.000 1.137 145 L CA 0.995 55.901 54.840 0.109 0.000 0.863 145 L CB 0.191 42.273 42.059 0.039 0.000 0.985 145 L HN 0.251 nan 8.230 nan 0.000 0.451 146 G N -2.140 106.810 108.800 0.250 0.000 3.453 146 G HA2 0.194 4.154 3.960 0.000 0.000 0.165 146 G HA3 0.194 4.154 3.960 0.000 0.000 0.165 146 G C -0.718 174.386 174.900 0.340 0.000 1.220 146 G CA -0.490 44.755 45.100 0.241 0.000 1.305 146 G HN 0.073 nan 8.290 nan 0.000 0.695 147 E N 0.017 120.385 120.200 0.280 0.000 2.319 147 E HA 0.577 4.927 4.350 0.000 0.000 0.268 147 E C -1.004 175.861 176.600 0.442 0.000 1.050 147 E CA -0.177 56.392 56.400 0.282 0.000 0.878 147 E CB 1.542 31.436 29.700 0.323 0.000 1.066 147 E HN 0.535 nan 8.360 nan 0.000 0.406 148 F N -1.489 118.672 119.950 0.352 0.000 2.793 148 F HA 0.360 4.887 4.527 0.000 0.000 0.316 148 F C -2.173 173.724 175.800 0.162 0.000 1.147 148 F CA -1.283 56.779 58.000 0.103 0.000 0.930 148 F CB 0.927 39.980 39.000 0.088 0.000 1.277 148 F HN 0.531 nan 8.300 nan 0.000 0.443 149 W N 6.060 127.199 121.300 -0.267 0.000 2.600 149 W HA 0.407 5.067 4.660 0.000 0.000 0.325 149 W C -0.440 176.122 176.519 0.071 0.000 1.034 149 W CA -0.949 56.319 57.345 -0.129 0.000 1.226 149 W CB 2.092 31.243 29.460 -0.514 0.000 1.379 149 W HN 0.896 nan 8.180 nan 0.000 0.466 150 L N 4.946 126.087 121.223 -0.135 0.000 2.362 150 L HA 0.073 4.413 4.340 0.000 0.000 0.219 150 L C 0.903 177.691 176.870 -0.138 0.000 1.134 150 L CA 1.890 56.703 54.840 -0.045 0.000 0.807 150 L CB -0.493 41.572 42.059 0.010 0.000 0.927 150 L HN 0.757 nan 8.230 nan 0.000 0.447 151 G N -0.623 108.011 108.800 -0.276 0.000 2.911 151 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 151 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 151 G C -0.000 174.831 174.900 -0.115 0.000 1.136 151 G CA -0.207 44.909 45.100 0.026 0.000 0.764 151 G HN 0.129 nan 8.290 nan 0.000 0.626 152 N N 0.644 119.265 118.700 -0.133 0.000 2.188 152 N HA -0.065 4.676 4.740 0.000 0.000 0.184 152 N C 1.713 176.993 175.510 -0.384 0.000 1.018 152 N CA 1.445 54.151 53.050 -0.573 0.000 0.858 152 N CB -0.106 37.391 38.487 -1.651 0.000 0.989 152 N HN 0.647 nan 8.380 nan 0.000 0.426 153 D N 0.966 121.283 120.400 -0.139 0.000 2.104 153 D HA -0.095 4.545 4.640 0.000 0.000 0.194 153 D C 1.445 177.786 176.300 0.068 0.000 0.994 153 D CA 0.859 54.926 54.000 0.111 0.000 0.830 153 D CB -0.309 40.573 40.800 0.136 0.000 0.959 153 D HN 0.228 nan 8.370 nan 0.000 0.452 154 N N 0.510 119.200 118.700 -0.017 0.000 2.188 154 N HA -0.065 4.675 4.740 0.000 0.000 0.184 154 N C 2.106 177.564 175.510 -0.087 0.000 1.018 154 N CA 0.401 53.425 53.050 -0.043 0.000 0.858 154 N CB -0.150 38.306 38.487 -0.053 0.000 0.989 154 N HN 0.303 nan 8.380 nan 0.000 0.426 155 I N 0.348 120.827 120.570 -0.152 0.000 2.315 155 I HA -0.220 3.950 4.170 0.000 0.000 0.248 155 I C 2.451 178.493 176.117 -0.124 0.000 1.117 155 I CA 0.884 62.042 61.300 -0.237 0.000 1.404 155 I CB -0.355 37.391 38.000 -0.423 0.000 1.071 155 I HN 0.286 nan 8.210 nan 0.000 0.419 156 H N 1.684 120.686 119.070 -0.113 0.000 2.299 156 H HA -0.142 4.414 4.556 0.000 0.000 0.302 156 H C 2.285 177.593 175.328 -0.033 0.000 1.078 156 H CA 1.616 57.640 56.048 -0.041 0.000 1.323 156 H CB 0.169 29.979 29.762 0.079 0.000 1.381 156 H HN 0.286 nan 8.280 nan 0.000 0.498 157 A N 1.837 124.522 122.820 -0.226 0.000 1.903 157 A HA -0.193 4.127 4.320 0.000 0.000 0.219 157 A C 2.746 180.208 177.584 -0.204 0.000 1.191 157 A CA 1.711 53.599 52.037 -0.248 0.000 0.638 157 A CB -1.215 17.737 19.000 -0.079 0.000 0.823 157 A HN 0.511 nan 8.150 nan 0.000 0.451 158 L N -0.532 120.609 121.223 -0.136 0.000 2.265 158 L HA -0.127 4.213 4.340 0.000 0.000 0.215 158 L C 1.986 178.805 176.870 -0.086 0.000 1.117 158 L CA 1.733 56.518 54.840 -0.092 0.000 0.782 158 L CB -0.150 41.866 42.059 -0.071 0.000 0.914 158 L HN 0.724 nan 8.230 nan 0.000 0.441 159 T N -6.074 108.405 114.554 -0.125 0.000 3.231 159 T HA 0.335 4.686 4.350 0.000 0.000 0.292 159 T C 1.371 175.997 174.700 -0.123 0.000 1.001 159 T CA 0.259 62.307 62.100 -0.086 0.000 0.920 159 T CB 0.599 69.439 68.868 -0.048 0.000 1.140 159 T HN 0.121 nan 8.240 nan 0.000 0.525 160 A N 1.690 124.388 122.820 -0.204 0.000 1.892 160 A HA 0.001 4.321 4.320 0.000 0.000 0.218 160 A C 1.122 178.650 177.584 -0.093 0.000 1.188 160 A CA 1.134 53.035 52.037 -0.226 0.000 0.631 160 A CB -0.271 18.561 19.000 -0.281 0.000 0.822 160 A HN 0.665 nan 8.150 nan 0.000 0.447 161 Q N -3.008 116.748 119.800 -0.073 0.000 2.347 161 Q HA 0.487 4.827 4.340 0.000 0.000 0.271 161 Q C 0.350 176.333 176.000 -0.028 0.000 1.064 161 Q CA -0.189 55.590 55.803 -0.040 0.000 0.800 161 Q CB 2.182 30.897 28.738 -0.037 0.000 1.304 161 Q HN 0.874 nan 8.270 nan 0.000 0.438 162 G N 1.330 110.119 108.800 -0.017 0.000 2.547 162 G HA2 -0.265 3.695 3.960 0.000 0.000 0.271 162 G HA3 -0.265 3.695 3.960 0.000 0.000 0.271 162 G C -0.644 174.255 174.900 -0.002 0.000 1.209 162 G CA -0.084 45.010 45.100 -0.010 0.000 0.959 162 G HN 0.563 nan 8.290 nan 0.000 0.563 163 T N 1.038 115.594 114.554 0.003 0.000 2.809 163 T HA 0.671 5.021 4.350 0.000 0.000 0.284 163 T C -0.392 174.327 174.700 0.032 0.000 0.992 163 T CA 0.261 62.375 62.100 0.022 0.000 0.957 163 T CB 1.575 70.456 68.868 0.021 0.000 0.942 163 T HN 1.024 nan 8.240 nan 0.000 0.439 164 S N 2.899 118.643 115.700 0.073 0.000 2.561 164 S HA 0.399 4.869 4.470 0.000 0.000 0.303 164 S C -0.210 174.504 174.600 0.189 0.000 1.110 164 S CA -1.127 57.138 58.200 0.109 0.000 1.034 164 S CB 1.551 64.831 63.200 0.134 0.000 1.010 164 S HN 0.669 nan 8.310 nan 0.000 0.482 165 E N 1.094 121.409 120.200 0.192 0.000 2.392 165 E HA 0.345 4.695 4.350 0.000 0.000 0.259 165 E C -0.784 176.047 176.600 0.385 0.000 1.108 165 E CA -0.529 56.045 56.400 0.290 0.000 0.916 165 E CB 0.605 30.487 29.700 0.304 0.000 0.989 165 E HN 0.360 nan 8.360 nan 0.000 0.432 166 L N 1.746 123.177 121.223 0.347 0.000 2.329 166 L HA 0.421 4.761 4.340 0.000 0.000 0.279 166 L C -0.826 176.129 176.870 0.140 0.000 1.014 166 L CA -0.226 54.732 54.840 0.196 0.000 0.814 166 L CB 1.326 43.430 42.059 0.075 0.000 1.257 166 L HN 0.407 nan 8.230 nan 0.000 0.424 167 R N 2.183 122.588 120.500 -0.158 0.000 2.621 167 R HA 0.628 4.968 4.340 0.000 0.000 0.292 167 R C -1.378 174.741 176.300 -0.302 0.000 0.969 167 R CA -0.453 55.443 56.100 -0.340 0.000 0.887 167 R CB 1.859 31.595 30.300 -0.941 0.000 1.180 167 R HN 0.687 nan 8.270 nan 0.000 0.450 168 T N 3.314 117.749 114.554 -0.198 0.000 2.788 168 T HA 0.262 4.612 4.350 0.000 0.000 0.296 168 T C -1.193 173.318 174.700 -0.316 0.000 1.009 168 T CA -0.610 61.328 62.100 -0.271 0.000 0.949 168 T CB 0.820 69.505 68.868 -0.305 0.000 0.946 168 T HN 0.424 nan 8.240 nan 0.000 0.453 169 D N 3.509 123.716 120.400 -0.322 0.000 2.193 169 D HA 0.523 5.163 4.640 0.000 0.000 0.244 169 D C -0.408 175.717 176.300 -0.292 0.000 1.064 169 D CA -0.266 53.584 54.000 -0.251 0.000 0.845 169 D CB 1.884 42.546 40.800 -0.229 0.000 1.148 169 D HN 0.364 nan 8.370 nan 0.000 0.464 170 L N 1.397 122.451 121.223 -0.282 0.000 2.436 170 L HA 0.520 4.860 4.340 0.000 0.000 0.268 170 L C -0.699 176.067 176.870 -0.174 0.000 0.974 170 L CA -1.019 53.566 54.840 -0.426 0.000 0.826 170 L CB 2.391 43.867 42.059 -0.972 0.000 1.291 170 L HN -0.037 nan 8.230 nan 0.000 0.406 171 V N 0.819 120.658 119.914 -0.125 0.000 2.540 171 V HA 0.367 4.487 4.120 0.000 0.000 0.302 171 V C -0.554 175.532 176.094 -0.014 0.000 1.035 171 V CA -0.736 61.462 62.300 -0.170 0.000 0.873 171 V CB 1.968 33.589 31.823 -0.336 0.000 0.992 171 V HN 0.860 nan 8.190 nan 0.000 0.428 172 D N 2.480 122.884 120.400 0.006 0.000 2.478 172 D HA 0.243 4.883 4.640 0.000 0.000 0.274 172 D C 0.472 176.718 176.300 -0.090 0.000 1.234 172 D CA -0.481 53.569 54.000 0.083 0.000 1.069 172 D CB 0.508 41.361 40.800 0.089 0.000 1.113 172 D HN 0.265 nan 8.370 nan 0.000 0.571 173 F N -1.034 118.994 119.950 0.129 0.000 2.811 173 F HA 0.159 4.686 4.527 0.000 0.000 0.301 173 F C 1.545 177.363 175.800 0.031 0.000 1.151 173 F CA 0.206 58.243 58.000 0.061 0.000 1.412 173 F CB -0.146 38.881 39.000 0.045 0.000 1.113 173 F HN 0.290 nan 8.300 nan 0.000 0.579 174 E N -0.003 120.283 120.200 0.144 0.000 2.437 174 E HA -0.013 4.337 4.350 0.000 0.000 0.195 174 E C -0.317 176.271 176.600 -0.021 0.000 1.029 174 E CA -0.011 56.425 56.400 0.060 0.000 0.948 174 E CB -0.110 29.617 29.700 0.045 0.000 1.082 174 E HN 0.206 nan 8.360 nan 0.000 0.456 175 D N 1.485 121.834 120.400 -0.084 0.000 2.882 175 D HA -0.158 4.483 4.640 0.000 0.000 0.229 175 D C -0.558 175.575 176.300 -0.280 0.000 1.167 175 D CA 0.736 54.607 54.000 -0.214 0.000 0.759 175 D CB -1.066 39.645 40.800 -0.147 0.000 1.088 175 D HN 0.299 nan 8.370 nan 0.000 0.425 176 N N 0.603 119.189 118.700 -0.190 0.000 2.419 176 N HA 0.171 4.911 4.740 0.000 0.000 0.264 176 N C 0.040 175.462 175.510 -0.147 0.000 1.031 176 N CA -0.059 52.917 53.050 -0.124 0.000 0.951 176 N CB 0.458 38.917 38.487 -0.047 0.000 1.101 176 N HN 0.135 nan 8.380 nan 0.000 0.488 177 Y N 1.057 121.363 120.300 0.010 0.000 2.336 177 Y HA 0.174 4.725 4.550 0.000 0.000 0.331 177 Y C 0.798 176.711 175.900 0.023 0.000 1.211 177 Y CA 0.074 58.177 58.100 0.005 0.000 1.346 177 Y CB 0.958 39.416 38.460 -0.003 0.000 1.271 177 Y HN 0.215 nan 8.280 nan 0.000 0.538 178 Q N 3.566 123.469 119.800 0.172 0.000 2.281 178 Q HA 0.336 4.676 4.340 0.000 0.000 0.263 178 Q C -1.529 174.474 176.000 0.005 0.000 0.989 178 Q CA -0.743 55.097 55.803 0.061 0.000 0.852 178 Q CB 2.227 30.945 28.738 -0.033 0.000 1.337 178 Q HN 0.609 nan 8.270 nan 0.000 0.418 179 F N 0.236 120.088 119.950 -0.163 0.000 2.613 179 F HA 0.996 5.523 4.527 0.000 0.000 0.342 179 F C -0.928 174.746 175.800 -0.210 0.000 1.066 179 F CA -1.355 56.501 58.000 -0.240 0.000 1.002 179 F CB 1.230 40.101 39.000 -0.216 0.000 1.319 179 F HN 0.482 nan 8.300 nan 0.000 0.495 180 A N 1.548 124.274 122.820 -0.157 0.000 2.520 180 A HA 0.686 5.006 4.320 0.000 0.000 0.298 180 A C -1.571 176.004 177.584 -0.016 0.000 1.051 180 A CA -0.878 51.102 52.037 -0.096 0.000 0.690 180 A CB 1.706 20.720 19.000 0.024 0.000 1.281 180 A HN 0.968 nan 8.150 nan 0.000 0.402 181 K N 1.617 121.918 120.400 -0.165 0.000 2.443 181 K HA 0.691 5.012 4.320 0.000 0.000 0.252 181 K C -2.096 174.297 176.600 -0.345 0.000 0.933 181 K CA -0.410 55.805 56.287 -0.119 0.000 0.792 181 K CB 1.335 33.855 32.500 0.032 0.000 1.185 181 K HN 0.671 nan 8.250 nan 0.000 0.425 182 Y N 1.730 122.130 120.300 0.167 0.000 2.499 182 Y HA 0.329 4.879 4.550 0.000 0.000 0.347 182 Y C 0.973 176.970 175.900 0.163 0.000 0.987 182 Y CA -1.004 57.211 58.100 0.192 0.000 1.044 182 Y CB 1.918 40.533 38.460 0.259 0.000 1.245 182 Y HN 0.614 nan 8.280 nan 0.000 0.461 183 R N 1.029 121.701 120.500 0.287 0.000 2.092 183 R HA -0.001 4.339 4.340 0.000 0.000 0.231 183 R C -0.156 176.257 176.300 0.190 0.000 1.119 183 R CA 1.225 57.436 56.100 0.185 0.000 0.970 183 R CB 0.002 30.382 30.300 0.134 0.000 0.864 183 R HN 0.688 nan 8.270 nan 0.000 0.440 184 S N -2.418 113.416 115.700 0.223 0.000 2.607 184 S HA 0.590 5.060 4.470 0.000 0.000 0.273 184 S C -1.213 173.546 174.600 0.264 0.000 1.148 184 S CA -0.965 57.355 58.200 0.200 0.000 0.833 184 S CB 1.701 64.970 63.200 0.114 0.000 1.130 184 S HN 0.104 nan 8.310 nan 0.000 0.470 185 F N 0.658 120.629 119.950 0.035 0.000 2.623 185 F HA 0.740 5.267 4.527 0.000 0.000 0.323 185 F C -1.297 174.466 175.800 -0.060 0.000 1.158 185 F CA -0.270 57.715 58.000 -0.025 0.000 1.030 185 F CB 1.347 40.359 39.000 0.020 0.000 1.280 185 F HN 0.951 nan 8.300 nan 0.000 0.474 186 K N 5.427 125.362 120.400 -0.775 0.000 2.542 186 K HA 0.703 5.023 4.320 0.000 0.000 0.259 186 K C -1.933 174.280 176.600 -0.644 0.000 0.932 186 K CA -0.916 55.045 56.287 -0.545 0.000 0.820 186 K CB 2.439 34.800 32.500 -0.231 0.000 1.345 186 K HN 0.619 nan 8.250 nan 0.000 0.432 187 V N 0.602 120.283 119.914 -0.388 0.000 2.540 187 V HA 0.857 4.978 4.120 0.000 0.000 0.302 187 V C -0.042 176.110 176.094 0.097 0.000 1.035 187 V CA -0.663 61.537 62.300 -0.166 0.000 0.873 187 V CB 1.192 32.977 31.823 -0.064 0.000 0.992 187 V HN 0.906 nan 8.190 nan 0.000 0.428 188 A N 4.013 126.860 122.820 0.045 0.000 2.346 188 A HA 0.512 4.832 4.320 0.000 0.000 0.255 188 A C 0.443 177.847 177.584 -0.300 0.000 1.113 188 A CA 0.295 52.305 52.037 -0.045 0.000 0.798 188 A CB -0.081 18.895 19.000 -0.041 0.000 1.073 188 A HN 1.233 nan 8.150 nan 0.000 0.502 189 D N -0.793 119.223 120.400 -0.640 0.000 2.393 189 D HA 0.002 4.642 4.640 0.000 0.000 0.246 189 D C 0.813 176.806 176.300 -0.511 0.000 1.275 189 D CA 0.122 53.727 54.000 -0.658 0.000 0.979 189 D CB 0.132 40.629 40.800 -0.504 0.000 1.101 189 D HN 0.683 nan 8.370 nan 0.000 0.505 190 E N -0.592 119.271 120.200 -0.562 0.000 2.110 190 E HA -0.194 4.157 4.350 0.000 0.000 0.193 190 E C 1.990 178.433 176.600 -0.261 0.000 0.988 190 E CA 1.095 57.096 56.400 -0.666 0.000 0.804 190 E CB -0.264 29.288 29.700 -0.247 0.000 0.745 190 E HN 0.535 nan 8.360 nan 0.000 0.458 191 A N 1.049 123.769 122.820 -0.167 0.000 1.892 191 A HA -0.232 4.088 4.320 0.000 0.000 0.218 191 A C 1.874 179.406 177.584 -0.087 0.000 1.188 191 A CA 1.752 53.732 52.037 -0.095 0.000 0.631 191 A CB -0.408 18.552 19.000 -0.067 0.000 0.822 191 A HN 0.318 nan 8.150 nan 0.000 0.447 192 E N -0.749 119.385 120.200 -0.111 0.000 2.394 192 E HA 0.079 4.430 4.350 0.000 0.000 0.191 192 E C -0.567 176.023 176.600 -0.015 0.000 1.044 192 E CA -0.259 56.108 56.400 -0.056 0.000 0.939 192 E CB 0.048 29.716 29.700 -0.053 0.000 1.089 192 E HN 0.219 nan 8.360 nan 0.000 0.456 193 K N -0.140 120.238 120.400 -0.038 0.000 3.096 193 K HA -0.240 4.080 4.320 0.000 0.000 0.266 193 K C -0.904 175.865 176.600 0.280 0.000 1.043 193 K CA 0.691 57.065 56.287 0.145 0.000 0.758 193 K CB -2.754 29.871 32.500 0.209 0.000 1.260 193 K HN 0.460 nan 8.250 nan 0.000 0.481 194 Y N -1.409 119.020 120.300 0.214 0.000 3.007 194 Y HA -0.313 4.237 4.550 0.001 0.000 0.212 194 Y C 1.076 177.139 175.900 0.273 0.000 1.180 194 Y CA 0.845 59.031 58.100 0.145 0.000 1.076 194 Y CB -1.812 36.667 38.460 0.033 0.000 1.254 194 Y HN 0.446 nan 8.280 nan 0.000 0.534 195 N N 1.171 120.034 118.700 0.271 0.000 2.454 195 N HA 0.019 4.759 4.740 0.000 0.000 0.260 195 N C 0.100 175.632 175.510 0.036 0.000 1.218 195 N CA -0.172 53.010 53.050 0.220 0.000 0.904 195 N CB 0.520 39.071 38.487 0.107 0.000 1.065 195 N HN 0.487 nan 8.380 nan 0.000 0.462 196 L N 4.389 125.542 121.223 -0.116 0.000 2.455 196 L HA 0.116 4.456 4.340 0.000 0.000 0.272 196 L C -0.712 175.963 176.870 -0.324 0.000 1.174 196 L CA -0.057 54.444 54.840 -0.564 0.000 0.869 196 L CB 0.894 42.386 42.059 -0.945 0.000 1.130 196 L HN 0.310 nan 8.230 nan 0.000 0.474 197 V N 7.163 126.853 119.914 -0.375 0.000 2.289 197 V HA 0.258 4.378 4.120 0.000 0.000 0.272 197 V C -0.170 175.786 176.094 -0.230 0.000 1.026 197 V CA -0.474 61.688 62.300 -0.230 0.000 0.807 197 V CB 1.551 33.271 31.823 -0.171 0.000 1.044 197 V HN 0.546 nan 8.190 nan 0.000 0.443 198 L N 4.371 125.503 121.223 -0.152 0.000 2.329 198 L HA 0.915 5.255 4.340 0.000 0.000 0.279 198 L C 0.863 177.751 176.870 0.030 0.000 1.014 198 L CA 0.434 55.233 54.840 -0.070 0.000 0.814 198 L CB 1.692 43.685 42.059 -0.109 0.000 1.257 198 L HN 0.553 nan 8.230 nan 0.000 0.424 199 G N 2.737 111.601 108.800 0.106 0.000 2.486 199 G HA2 0.487 4.447 3.960 0.000 0.000 0.272 199 G HA3 0.487 4.447 3.960 0.000 0.000 0.272 199 G C -0.602 174.440 174.900 0.237 0.000 1.426 199 G CA -0.195 44.995 45.100 0.150 0.000 1.058 199 G HN 0.978 nan 8.290 nan 0.000 0.531 200 A N -1.038 121.925 122.820 0.237 0.000 2.363 200 A HA 0.510 4.830 4.320 0.000 0.000 0.270 200 A C -0.127 177.703 177.584 0.410 0.000 1.121 200 A CA -0.593 51.610 52.037 0.277 0.000 0.800 200 A CB 0.040 19.143 19.000 0.172 0.000 1.052 200 A HN 0.675 nan 8.150 nan 0.000 0.493 201 F N 3.080 123.232 119.950 0.337 0.000 2.623 201 F HA 0.157 4.684 4.527 0.000 0.000 0.383 201 F C 1.258 177.080 175.800 0.036 0.000 1.077 201 F CA 0.947 59.027 58.000 0.132 0.000 1.268 201 F CB 0.856 39.938 39.000 0.138 0.000 1.053 201 F HN 0.437 nan 8.300 nan 0.000 0.571 202 V N 4.521 124.053 119.914 -0.637 0.000 2.599 202 V HA 0.250 4.370 4.120 0.000 0.000 0.237 202 V C -0.081 175.535 176.094 -0.797 0.000 1.081 202 V CA 1.480 63.494 62.300 -0.477 0.000 1.107 202 V CB 0.134 31.817 31.823 -0.233 0.000 0.808 202 V HN 0.929 nan 8.190 nan 0.000 0.486 203 E N -1.130 118.401 120.200 -1.114 0.000 2.442 203 E HA 0.619 4.970 4.350 0.000 0.000 0.278 203 E C -0.481 175.678 176.600 -0.734 0.000 1.082 203 E CA -0.612 55.263 56.400 -0.874 0.000 0.861 203 E CB 1.301 30.826 29.700 -0.291 0.000 1.462 203 E HN 1.130 nan 8.360 nan 0.000 0.458 204 G N -0.307 108.252 108.800 -0.402 0.000 2.351 204 G HA2 0.162 4.122 3.960 0.000 0.000 0.472 204 G HA3 0.162 4.122 3.960 0.000 0.000 0.472 204 G C -0.003 174.598 174.900 -0.497 0.000 1.570 204 G CA -0.167 44.452 45.100 -0.801 0.000 0.921 204 G HN 0.898 nan 8.290 nan 0.000 0.674 205 S N -0.087 115.129 115.700 -0.807 0.000 2.603 205 S HA 0.359 4.829 4.470 0.000 0.000 0.220 205 S C 2.219 176.706 174.600 -0.189 0.000 0.967 205 S CA 1.328 59.332 58.200 -0.327 0.000 0.920 205 S CB 0.670 63.733 63.200 -0.229 0.000 0.773 205 S HN 1.938 nan 8.310 nan 0.000 0.529 206 A N 1.558 124.232 122.820 -0.242 0.000 2.119 206 A HA 0.501 4.821 4.320 0.000 0.000 0.217 206 A C 1.555 179.228 177.584 0.148 0.000 1.153 206 A CA 0.593 52.548 52.037 -0.137 0.000 0.692 206 A CB -1.314 17.356 19.000 -0.550 0.000 0.799 206 A HN 1.453 nan 8.150 nan 0.000 0.458 207 G N -0.646 108.203 108.800 0.082 0.000 2.877 207 G HA2 -0.175 3.785 3.960 0.000 0.000 0.279 207 G HA3 -0.175 3.785 3.960 0.000 0.000 0.279 207 G C -0.570 174.345 174.900 0.026 0.000 1.431 207 G CA 0.044 45.165 45.100 0.034 0.000 0.883 207 G HN 0.614 nan 8.290 nan 0.000 0.547 208 D N -0.183 119.990 120.400 -0.377 0.000 2.414 208 D HA 0.551 5.191 4.640 0.000 0.000 0.232 208 D C 0.590 176.776 176.300 -0.190 0.000 1.070 208 D CA -0.050 53.683 54.000 -0.444 0.000 0.839 208 D CB 0.775 40.832 40.800 -1.238 0.000 1.079 208 D HN 0.285 nan 8.370 nan 0.000 0.521 209 S N 3.410 118.940 115.700 -0.283 0.000 2.846 209 S HA 0.063 4.533 4.470 0.000 0.000 0.249 209 S C 0.980 175.304 174.600 -0.460 0.000 1.028 209 S CA -0.388 57.422 58.200 -0.650 0.000 1.043 209 S CB 0.611 63.004 63.200 -1.344 0.000 0.990 209 S HN 0.449 nan 8.310 nan 0.000 0.564 210 L N 1.649 122.817 121.223 -0.091 0.000 2.425 210 L HA 0.213 4.553 4.340 0.000 0.000 0.215 210 L C 2.045 179.008 176.870 0.155 0.000 1.065 210 L CA 1.393 56.276 54.840 0.073 0.000 0.842 210 L CB -0.822 41.226 42.059 -0.019 0.000 1.033 210 L HN 0.188 nan 8.230 nan 0.000 0.474 211 T N -0.461 114.177 114.554 0.140 0.000 2.684 211 T HA -0.286 4.064 4.350 0.000 0.000 0.267 211 T C 1.732 176.531 174.700 0.165 0.000 1.036 211 T CA 1.907 64.091 62.100 0.140 0.000 1.148 211 T CB -0.867 68.108 68.868 0.177 0.000 0.863 211 T HN 0.329 nan 8.240 nan 0.000 0.436 212 F N 1.890 121.846 119.950 0.011 0.000 2.229 212 F HA -0.317 4.211 4.527 0.000 0.000 0.300 212 F C 2.009 177.725 175.800 -0.140 0.000 1.043 212 F CA 1.592 59.545 58.000 -0.079 0.000 1.339 212 F CB -0.277 38.643 39.000 -0.133 0.000 1.076 212 F HN 0.376 nan 8.300 nan 0.000 0.518 213 H N -1.322 117.878 119.070 0.216 0.000 2.652 213 H HA 0.105 4.661 4.556 0.000 0.000 0.274 213 H C 0.462 175.801 175.328 0.018 0.000 1.021 213 H CA -0.225 55.926 56.048 0.173 0.000 1.187 213 H CB -0.374 29.554 29.762 0.277 0.000 1.505 213 H HN 0.113 nan 8.280 nan 0.000 0.530 214 N N 2.345 121.075 118.700 0.050 0.000 2.293 214 N HA -0.169 4.571 4.740 0.000 0.000 0.253 214 N C 0.551 176.052 175.510 -0.015 0.000 1.248 214 N CA 0.723 53.760 53.050 -0.022 0.000 0.845 214 N CB 0.133 38.608 38.487 -0.019 0.000 1.073 214 N HN 0.293 nan 8.380 nan 0.000 0.464 215 N N 1.017 119.698 118.700 -0.031 0.000 2.758 215 N HA -0.198 4.543 4.740 0.000 0.000 0.248 215 N C -1.489 174.052 175.510 0.052 0.000 1.076 215 N CA 0.674 53.723 53.050 -0.001 0.000 0.696 215 N CB -0.628 37.855 38.487 -0.007 0.000 0.979 215 N HN 0.542 nan 8.380 nan 0.000 0.550 216 Q N 0.187 120.052 119.800 0.108 0.000 2.325 216 Q HA 0.367 4.707 4.340 0.000 0.000 0.270 216 Q C -0.313 175.892 176.000 0.342 0.000 1.020 216 Q CA -0.375 55.557 55.803 0.216 0.000 0.785 216 Q CB 1.699 30.612 28.738 0.291 0.000 1.259 216 Q HN 0.264 nan 8.270 nan 0.000 0.452 217 S N 1.938 117.813 115.700 0.292 0.000 2.559 217 S HA 0.084 4.554 4.470 0.000 0.000 0.282 217 S C -0.189 174.692 174.600 0.469 0.000 1.336 217 S CA 0.093 58.510 58.200 0.362 0.000 1.037 217 S CB 0.124 63.473 63.200 0.247 0.000 0.853 217 S HN 0.421 nan 8.310 nan 0.000 0.523 218 F N 1.989 122.149 119.950 0.350 0.000 2.399 218 F HA 0.486 5.013 4.527 0.000 0.000 0.334 218 F C 0.037 176.019 175.800 0.303 0.000 1.097 218 F CA -0.282 57.773 58.000 0.092 0.000 1.076 218 F CB 0.935 39.862 39.000 -0.122 0.000 1.162 218 F HN 0.401 nan 8.300 nan 0.000 0.495 219 S N 2.913 118.428 115.700 -0.309 0.000 2.532 219 S HA 0.582 5.052 4.470 0.000 0.000 0.299 219 S C -0.458 174.080 174.600 -0.102 0.000 1.105 219 S CA -0.783 57.451 58.200 0.056 0.000 1.018 219 S CB 1.645 64.954 63.200 0.181 0.000 1.021 219 S HN 0.796 nan 8.310 nan 0.000 0.483 220 T N -1.169 113.503 114.554 0.195 0.000 2.927 220 T HA 0.449 4.799 4.350 0.000 0.000 0.286 220 T C 1.212 175.986 174.700 0.125 0.000 1.040 220 T CA -1.091 61.080 62.100 0.118 0.000 1.010 220 T CB 1.057 70.064 68.868 0.232 0.000 1.177 220 T HN 0.585 nan 8.240 nan 0.000 0.546 221 K N 0.677 121.105 120.400 0.047 0.000 2.074 221 K HA -0.191 4.129 4.320 0.000 0.000 0.209 221 K C 1.141 177.760 176.600 0.032 0.000 1.048 221 K CA 2.125 58.426 56.287 0.024 0.000 0.926 221 K CB -0.658 31.787 32.500 -0.091 0.000 0.713 221 K HN 0.743 nan 8.250 nan 0.000 0.444 222 D N -0.004 120.423 120.400 0.044 0.000 2.349 222 D HA -0.091 4.549 4.640 0.000 0.000 0.224 222 D C 0.216 176.523 176.300 0.012 0.000 1.029 222 D CA 0.419 54.440 54.000 0.034 0.000 0.879 222 D CB 0.102 40.928 40.800 0.044 0.000 0.906 222 D HN 0.267 nan 8.370 nan 0.000 0.528 223 Q N 0.802 120.625 119.800 0.037 0.000 2.589 223 Q HA 0.120 4.460 4.340 0.000 0.000 0.245 223 Q C -1.794 174.197 176.000 -0.016 0.000 0.931 223 Q CA -0.450 55.304 55.803 -0.082 0.000 0.730 223 Q CB 1.346 29.869 28.738 -0.358 0.000 1.315 223 Q HN -0.019 nan 8.270 nan 0.000 0.469 224 D N 2.751 123.140 120.400 -0.019 0.000 2.396 224 D HA 0.171 4.811 4.640 0.000 0.000 0.225 224 D C -0.273 176.045 176.300 0.030 0.000 1.121 224 D CA -0.090 53.928 54.000 0.030 0.000 0.853 224 D CB 0.611 41.423 40.800 0.020 0.000 1.043 224 D HN 0.398 nan 8.370 nan 0.000 0.500 225 N N 3.213 121.961 118.700 0.081 0.000 2.351 225 N HA 0.077 4.817 4.740 0.000 0.000 0.254 225 N C -0.509 175.082 175.510 0.135 0.000 1.241 225 N CA -0.343 52.761 53.050 0.089 0.000 0.883 225 N CB 0.664 39.216 38.487 0.109 0.000 1.202 225 N HN 0.525 nan 8.380 nan 0.000 0.512 226 D N -0.590 119.896 120.400 0.143 0.000 2.466 226 D HA 0.187 4.827 4.640 0.000 0.000 0.262 226 D C 0.672 177.047 176.300 0.125 0.000 1.177 226 D CA -0.517 53.589 54.000 0.178 0.000 1.035 226 D CB 0.928 41.860 40.800 0.221 0.000 1.105 226 D HN -0.093 nan 8.370 nan 0.000 0.551 227 L N -0.327 120.974 121.223 0.129 0.000 2.978 227 L HA 0.280 4.620 4.340 0.000 0.000 0.239 227 L C 0.311 177.231 176.870 0.083 0.000 1.293 227 L CA -0.313 54.580 54.840 0.088 0.000 1.085 227 L CB -0.870 41.233 42.059 0.073 0.000 1.432 227 L HN 0.392 nan 8.230 nan 0.000 0.512 228 N N 0.331 119.082 118.700 0.085 0.000 2.448 228 N HA 0.067 4.808 4.740 0.000 0.000 0.279 228 N C 1.051 176.588 175.510 0.046 0.000 1.025 228 N CA -0.067 53.026 53.050 0.071 0.000 0.898 228 N CB 1.862 40.403 38.487 0.090 0.000 1.303 228 N HN 0.130 nan 8.380 nan 0.000 0.495 229 T N -0.096 114.478 114.554 0.033 0.000 3.003 229 T HA -0.036 4.314 4.350 0.000 0.000 0.270 229 T C 0.995 175.702 174.700 0.011 0.000 1.153 229 T CA 0.960 63.071 62.100 0.019 0.000 1.089 229 T CB -0.122 68.754 68.868 0.013 0.000 0.838 229 T HN 0.480 nan 8.240 nan 0.000 0.562 230 G N 0.321 109.127 108.800 0.011 0.000 3.075 230 G HA2 0.513 4.473 3.960 0.000 0.000 0.253 230 G HA3 0.513 4.473 3.960 0.000 0.000 0.253 230 G C -1.194 173.704 174.900 -0.003 0.000 1.353 230 G CA -1.276 43.821 45.100 -0.005 0.000 1.051 230 G HN 0.366 nan 8.290 nan 0.000 0.553 231 N N -0.781 117.905 118.700 -0.022 0.000 2.500 231 N HA 0.225 4.965 4.740 0.000 0.000 0.236 231 N C 1.075 176.547 175.510 -0.063 0.000 1.022 231 N CA -0.705 52.333 53.050 -0.020 0.000 0.935 231 N CB 0.615 39.096 38.487 -0.011 0.000 1.147 231 N HN 0.315 nan 8.380 nan 0.000 0.512 232 c N 2.429 120.986 118.600 -0.071 0.000 2.440 232 c HA -0.066 4.504 4.570 0.000 0.000 0.278 232 c C 2.661 176.550 174.090 -0.335 0.000 1.295 232 c CA 0.889 57.106 56.329 -0.187 0.000 1.738 232 c CB -1.316 41.032 42.510 -0.270 0.000 1.987 232 c HN 0.917 nan 8.230 nan 0.000 0.492 233 A N 0.404 123.091 122.820 -0.221 0.000 1.972 233 A HA -0.075 4.245 4.320 0.000 0.000 0.219 233 A C 2.229 179.893 177.584 0.133 0.000 1.169 233 A CA 2.001 54.048 52.037 0.016 0.000 0.635 233 A CB -0.529 18.570 19.000 0.166 0.000 0.810 233 A HN 0.405 nan 8.150 nan 0.000 0.446 234 V N -0.632 119.312 119.914 0.049 0.000 2.488 234 V HA -0.202 3.918 4.120 0.000 0.000 0.246 234 V C 2.501 178.494 176.094 -0.168 0.000 1.046 234 V CA 1.936 64.260 62.300 0.040 0.000 1.053 234 V CB -0.606 31.230 31.823 0.021 0.000 0.679 234 V HN 0.562 nan 8.190 nan 0.000 0.458 235 M N -1.074 118.331 119.600 -0.325 0.000 2.394 235 M HA 0.028 4.508 4.480 0.000 0.000 0.264 235 M C 0.782 176.438 176.300 -1.073 0.000 1.073 235 M CA 1.780 56.661 55.300 -0.699 0.000 1.111 235 M CB 0.087 32.178 32.600 -0.848 0.000 1.401 235 M HN 0.354 nan 8.290 nan 0.000 0.448 236 F N -0.688 119.191 119.950 -0.118 0.000 2.814 236 F HA 0.258 4.785 4.527 0.000 0.000 0.326 236 F C -0.001 175.749 175.800 -0.083 0.000 1.159 236 F CA -0.918 57.030 58.000 -0.085 0.000 1.234 236 F CB -0.386 38.611 39.000 -0.006 0.000 1.016 236 F HN -0.044 nan 8.300 nan 0.000 0.510 237 Q N 0.997 120.761 119.800 -0.059 0.000 2.417 237 Q HA -0.055 4.286 4.340 0.000 0.000 0.368 237 Q C 0.475 176.583 176.000 0.180 0.000 1.359 237 Q CA 1.125 56.818 55.803 -0.184 0.000 1.122 237 Q CB -1.398 27.067 28.738 -0.455 0.000 1.295 237 Q HN 0.692 nan 8.270 nan 0.000 0.337 238 G N -1.393 107.636 108.800 0.382 0.000 2.731 238 G HA2 0.909 4.869 3.960 0.000 0.000 0.309 238 G HA3 0.909 4.869 3.960 0.000 0.000 0.309 238 G C -1.742 173.349 174.900 0.318 0.000 1.273 238 G CA -0.242 45.072 45.100 0.357 0.000 0.798 238 G HN 0.785 nan 8.290 nan 0.000 0.509 239 A N -1.186 121.659 122.820 0.042 0.000 2.540 239 A HA 0.787 5.107 4.320 0.000 0.000 0.297 239 A C -1.587 175.518 177.584 -0.799 0.000 1.056 239 A CA -0.324 51.445 52.037 -0.447 0.000 0.700 239 A CB 1.026 19.412 19.000 -1.023 0.000 1.280 239 A HN 1.353 nan 8.150 nan 0.000 0.398 240 W N 1.634 121.806 121.300 -1.880 0.000 2.946 240 W HA 0.284 4.944 4.660 0.000 0.000 0.364 240 W C -1.306 174.387 176.519 -1.378 0.000 1.134 240 W CA -0.717 55.576 57.345 -1.753 0.000 1.140 240 W CB 0.728 29.110 29.460 -1.797 0.000 1.463 240 W HN 0.767 nan 8.180 nan 0.000 0.564 241 W N 3.839 124.766 121.300 -0.622 0.000 1.395 241 W HA 0.188 4.848 4.660 0.000 0.000 0.451 241 W C -0.680 175.970 176.519 0.218 0.000 0.619 241 W CA -0.234 57.036 57.345 -0.125 0.000 2.212 241 W CB -1.164 28.239 29.460 -0.094 0.000 1.537 241 W HN 0.055 nan 8.180 nan 0.000 0.275 242 Y N 1.419 121.957 120.300 0.397 0.000 2.425 242 Y HA -0.022 4.528 4.550 0.000 0.000 0.331 242 Y C 1.472 177.605 175.900 0.389 0.000 1.157 242 Y CA 0.585 58.980 58.100 0.493 0.000 1.372 242 Y CB 1.364 40.019 38.460 0.325 0.000 1.253 242 Y HN 0.083 nan 8.280 nan 0.000 0.536 243 K N 1.212 121.947 120.400 0.559 0.000 2.409 243 K HA 0.115 4.435 4.320 0.000 0.000 0.237 243 K C 0.151 176.915 176.600 0.273 0.000 1.083 243 K CA 0.211 56.686 56.287 0.313 0.000 0.914 243 K CB 0.235 32.824 32.500 0.148 0.000 1.300 243 K HN 0.422 nan 8.250 nan 0.000 0.454 244 N N -0.538 118.334 118.700 0.287 0.000 2.604 244 N HA 0.165 4.905 4.740 0.000 0.000 0.284 244 N C -0.803 174.821 175.510 0.190 0.000 1.716 244 N CA -0.075 53.102 53.050 0.212 0.000 0.859 244 N CB 0.295 38.873 38.487 0.151 0.000 1.403 244 N HN 0.165 nan 8.380 nan 0.000 0.501 245 c N -1.050 117.632 118.600 0.138 0.000 2.544 245 c HA 0.390 4.961 4.570 0.000 0.000 0.475 245 c C 0.192 174.570 174.090 0.480 0.000 1.360 245 c CA 0.176 56.670 56.329 0.275 0.000 2.555 245 c CB -0.689 41.950 42.510 0.214 0.000 3.012 245 c HN 0.711 nan 8.230 nan 0.000 0.552 246 H N -1.265 117.892 119.070 0.144 0.000 3.012 246 H HA 0.503 5.059 4.556 0.000 0.000 0.367 246 H C -0.014 175.253 175.328 -0.101 0.000 1.211 246 H CA 0.117 56.304 56.048 0.233 0.000 1.139 246 H CB 0.514 30.446 29.762 0.284 0.000 1.838 246 H HN -0.052 nan 8.280 nan 0.000 0.550 247 T N -0.789 113.787 114.554 0.037 0.000 3.001 247 T HA 0.260 4.610 4.350 0.000 0.000 0.251 247 T C 0.252 174.898 174.700 -0.090 0.000 1.040 247 T CA 0.268 62.260 62.100 -0.181 0.000 0.985 247 T CB -0.214 68.308 68.868 -0.576 0.000 1.011 247 T HN 0.818 nan 8.240 nan 0.000 0.509 248 S N 0.886 116.628 115.700 0.071 0.000 2.540 248 S HA 0.684 5.154 4.470 0.000 0.000 0.275 248 S C -1.157 173.030 174.600 -0.688 0.000 1.123 248 S CA -0.847 57.218 58.200 -0.224 0.000 0.907 248 S CB 1.967 64.981 63.200 -0.309 0.000 1.081 248 S HN 0.049 nan 8.310 nan 0.000 0.476 249 N N 1.608 119.815 118.700 -0.823 0.000 2.636 249 N HA 0.279 5.019 4.740 0.000 0.000 0.287 249 N C -0.113 174.879 175.510 -0.864 0.000 1.817 249 N CA -0.302 52.035 53.050 -1.190 0.000 0.842 249 N CB 0.128 37.961 38.487 -1.091 0.000 1.353 249 N HN 0.499 nan 8.380 nan 0.000 0.500 250 L N 0.117 120.727 121.223 -1.021 0.000 2.456 250 L HA 0.154 4.494 4.340 0.000 0.000 0.224 250 L C 0.870 177.594 176.870 -0.243 0.000 1.148 250 L CA 1.005 55.615 54.840 -0.382 0.000 0.825 250 L CB -0.424 41.622 42.059 -0.022 0.000 0.937 250 L HN 0.340 nan 8.230 nan 0.000 0.450 251 N N -0.651 117.874 118.700 -0.292 0.000 2.251 251 N HA 0.146 4.886 4.740 0.000 0.000 0.217 251 N C 0.852 176.402 175.510 0.066 0.000 1.124 251 N CA 0.307 53.379 53.050 0.036 0.000 0.843 251 N CB 0.393 39.056 38.487 0.294 0.000 1.024 251 N HN 0.205 nan 8.380 nan 0.000 0.501 252 G N -0.043 108.707 108.800 -0.083 0.000 2.553 252 G HA2 0.207 4.167 3.960 0.000 0.000 0.278 252 G HA3 0.207 4.167 3.960 0.000 0.000 0.278 252 G C 0.197 175.111 174.900 0.023 0.000 1.349 252 G CA -0.532 44.556 45.100 -0.020 0.000 1.037 252 G HN 0.103 nan 8.290 nan 0.000 0.508 253 R N -0.976 119.522 120.500 -0.004 0.000 2.491 253 R HA 0.014 4.355 4.340 0.000 0.000 0.283 253 R C -0.836 175.473 176.300 0.016 0.000 1.072 253 R CA -0.230 55.885 56.100 0.025 0.000 1.048 253 R CB 0.687 30.962 30.300 -0.042 0.000 0.983 253 R HN 0.531 nan 8.270 nan 0.000 0.450 254 Y N 4.153 124.448 120.300 -0.008 0.000 2.530 254 Y HA 0.007 4.557 4.550 0.000 0.000 0.340 254 Y C 0.876 176.772 175.900 -0.006 0.000 1.247 254 Y CA 0.204 58.309 58.100 0.007 0.000 1.727 254 Y CB -0.201 38.284 38.460 0.042 0.000 1.613 254 Y HN 0.534 nan 8.280 nan 0.000 0.464 255 L N 3.903 125.031 121.223 -0.159 0.000 2.591 255 L HA 0.111 4.451 4.340 0.000 0.000 0.228 255 L C 0.575 177.342 176.870 -0.172 0.000 1.133 255 L CA 0.127 54.881 54.840 -0.142 0.000 0.880 255 L CB -0.207 41.692 42.059 -0.267 0.000 1.033 255 L HN 0.501 nan 8.230 nan 0.000 0.450 256 R N 0.573 120.903 120.500 -0.283 0.000 3.125 256 R HA -0.141 4.199 4.340 0.000 0.000 0.258 256 R C 0.611 176.415 176.300 -0.826 0.000 0.968 256 R CA 0.268 56.053 56.100 -0.527 0.000 0.656 256 R CB -2.335 27.756 30.300 -0.347 0.000 1.251 256 R HN 0.601 nan 8.270 nan 0.000 0.428 257 G N -0.609 107.725 108.800 -0.776 0.000 2.503 257 G HA2 -0.308 3.652 3.960 0.000 0.000 0.235 257 G HA3 -0.308 3.652 3.960 0.000 0.000 0.235 257 G C -0.225 174.174 174.900 -0.835 0.000 1.179 257 G CA -0.147 44.312 45.100 -1.067 0.000 0.944 257 G HN 0.318 nan 8.290 nan 0.000 0.580 258 T N 2.071 116.348 114.554 -0.462 0.000 2.870 258 T HA 0.553 4.904 4.350 0.000 0.000 0.300 258 T C 0.110 174.709 174.700 -0.169 0.000 0.989 258 T CA 1.206 63.160 62.100 -0.244 0.000 1.139 258 T CB 0.486 69.310 68.868 -0.073 0.000 0.920 258 T HN 1.059 nan 8.240 nan 0.000 0.537 259 H N -0.595 118.419 119.070 -0.092 0.000 2.717 259 H HA 0.661 5.217 4.556 0.000 0.000 0.366 259 H C 1.041 176.371 175.328 0.004 0.000 1.132 259 H CA -1.064 54.949 56.048 -0.059 0.000 1.180 259 H CB 1.032 30.750 29.762 -0.074 0.000 1.678 259 H HN 0.475 nan 8.280 nan 0.000 0.537 260 G N 1.297 110.176 108.800 0.132 0.000 2.394 260 G HA2 -0.133 3.827 3.960 0.000 0.000 0.215 260 G HA3 -0.133 3.827 3.960 0.000 0.000 0.215 260 G C 0.372 175.385 174.900 0.189 0.000 1.165 260 G CA 0.396 45.562 45.100 0.110 0.000 0.784 260 G HN 0.883 nan 8.290 nan 0.000 0.535 261 S N -0.247 115.583 115.700 0.217 0.000 2.559 261 S HA 0.208 4.678 4.470 0.000 0.000 0.282 261 S C -0.347 174.475 174.600 0.369 0.000 1.336 261 S CA -0.638 57.694 58.200 0.220 0.000 1.037 261 S CB 0.706 63.969 63.200 0.106 0.000 0.853 261 S HN 0.186 nan 8.310 nan 0.000 0.523 262 F N 2.777 122.820 119.950 0.155 0.000 2.404 262 F HA 0.506 5.033 4.527 0.000 0.000 0.358 262 F C 1.017 176.981 175.800 0.274 0.000 1.120 262 F CA -0.517 57.589 58.000 0.177 0.000 1.144 262 F CB -0.125 38.933 39.000 0.096 0.000 1.133 262 F HN 1.161 nan 8.300 nan 0.000 0.495 263 A N 4.370 127.017 122.820 -0.288 0.000 2.799 263 A HA -0.330 3.990 4.320 0.000 0.000 0.287 263 A C 0.776 178.419 177.584 0.099 0.000 1.484 263 A CA 1.379 53.237 52.037 -0.299 0.000 0.813 263 A CB -2.585 15.613 19.000 -1.337 0.000 1.009 263 A HN 0.943 nan 8.150 nan 0.000 0.545 264 N N -0.451 118.313 118.700 0.108 0.000 2.235 264 N HA 0.359 5.099 4.740 0.000 0.000 0.231 264 N C 0.540 175.967 175.510 -0.139 0.000 1.177 264 N CA 0.759 53.852 53.050 0.071 0.000 0.874 264 N CB -0.231 38.292 38.487 0.060 0.000 1.097 264 N HN 0.755 nan 8.380 nan 0.000 0.518 265 G N 0.239 108.906 108.800 -0.223 0.000 2.642 265 G HA2 0.529 4.490 3.960 0.000 0.000 0.291 265 G HA3 0.529 4.490 3.960 0.000 0.000 0.291 265 G C -0.217 174.621 174.900 -0.103 0.000 1.345 265 G CA -0.925 44.018 45.100 -0.261 0.000 1.043 265 G HN 0.198 nan 8.290 nan 0.000 0.528 266 I N 2.226 122.755 120.570 -0.067 0.000 2.455 266 I HA 0.067 4.237 4.170 0.000 0.000 0.303 266 I C -0.482 175.731 176.117 0.160 0.000 1.180 266 I CA -0.162 61.131 61.300 -0.012 0.000 1.469 266 I CB -0.789 37.200 38.000 -0.018 0.000 1.480 266 I HN 0.121 nan 8.210 nan 0.000 0.669 267 N N 5.861 124.614 118.700 0.088 0.000 2.361 267 N HA 0.365 5.105 4.740 0.000 0.000 0.302 267 N C -1.309 174.345 175.510 0.242 0.000 1.074 267 N CA -0.493 52.674 53.050 0.194 0.000 0.850 267 N CB 2.552 41.129 38.487 0.150 0.000 1.228 267 N HN 0.520 nan 8.380 nan 0.000 0.491 268 W N 3.573 124.949 121.300 0.127 0.000 2.543 268 W HA 0.225 4.885 4.660 0.000 0.000 0.318 268 W C 0.789 177.273 176.519 -0.058 0.000 1.002 268 W CA -0.597 56.781 57.345 0.055 0.000 1.302 268 W CB 1.242 30.775 29.460 0.122 0.000 1.299 268 W HN 0.653 nan 8.180 nan 0.000 0.424 269 K N 1.947 122.139 120.400 -0.346 0.000 2.032 269 K HA -0.196 4.124 4.320 0.000 0.000 0.209 269 K C 1.762 178.198 176.600 -0.274 0.000 1.048 269 K CA 2.424 58.389 56.287 -0.537 0.000 0.927 269 K CB -0.129 31.888 32.500 -0.806 0.000 0.712 269 K HN 0.428 nan 8.250 nan 0.000 0.441 270 S N -0.688 114.896 115.700 -0.192 0.000 2.515 270 S HA 0.003 4.473 4.470 0.000 0.000 0.231 270 S C 1.669 176.355 174.600 0.145 0.000 0.987 270 S CA 0.495 58.677 58.200 -0.029 0.000 0.936 270 S CB -0.089 63.093 63.200 -0.030 0.000 0.766 270 S HN 0.446 nan 8.310 nan 0.000 0.528 271 G N 2.052 111.069 108.800 0.362 0.000 2.535 271 G HA2 0.136 4.097 3.960 0.000 0.000 0.210 271 G HA3 0.136 4.097 3.960 0.000 0.000 0.210 271 G C 1.077 176.039 174.900 0.103 0.000 1.593 271 G CA -0.099 45.191 45.100 0.317 0.000 0.948 271 G HN 0.361 nan 8.290 nan 0.000 0.476 272 K N 0.899 121.329 120.400 0.049 0.000 2.358 272 K HA 0.303 4.624 4.320 0.000 0.000 0.197 272 K C 1.022 177.561 176.600 -0.101 0.000 1.025 272 K CA 0.637 56.819 56.287 -0.175 0.000 1.104 272 K CB 0.867 33.043 32.500 -0.540 0.000 0.855 272 K HN 0.715 nan 8.250 nan 0.000 0.531 273 G N 0.942 109.706 108.800 -0.060 0.000 2.627 273 G HA2 -0.295 3.665 3.960 0.000 0.000 0.214 273 G HA3 -0.295 3.665 3.960 0.000 0.000 0.214 273 G C -0.086 174.750 174.900 -0.107 0.000 1.331 273 G CA -0.522 44.489 45.100 -0.149 0.000 0.891 273 G HN 0.103 nan 8.290 nan 0.000 0.539 274 Y N 1.298 121.599 120.300 0.003 0.000 2.529 274 Y HA 0.220 4.770 4.550 0.000 0.000 0.290 274 Y C 2.295 178.184 175.900 -0.018 0.000 1.177 274 Y CA 1.011 59.084 58.100 -0.044 0.000 1.305 274 Y CB 0.320 38.724 38.460 -0.093 0.000 1.047 274 Y HN 0.420 nan 8.280 nan 0.000 0.522 275 N N -1.595 117.112 118.700 0.012 0.000 2.240 275 N HA 0.001 4.741 4.740 0.000 0.000 0.240 275 N C -1.259 173.819 175.510 -0.721 0.000 1.277 275 N CA 0.110 52.919 53.050 -0.400 0.000 0.873 275 N CB 0.746 39.155 38.487 -0.130 0.000 1.222 275 N HN 0.154 nan 8.380 nan 0.000 0.507 276 Y N 0.946 120.977 120.300 -0.450 0.000 2.361 276 Y HA 0.369 4.919 4.550 0.000 0.000 0.337 276 Y C -0.743 175.114 175.900 -0.072 0.000 0.965 276 Y CA -0.783 57.137 58.100 -0.300 0.000 1.091 276 Y CB 1.659 39.951 38.460 -0.280 0.000 1.182 276 Y HN -0.222 nan 8.280 nan 0.000 0.450 277 S N 6.117 121.654 115.700 -0.271 0.000 2.498 277 S HA 0.426 4.897 4.470 0.000 0.000 0.324 277 S C -1.002 173.508 174.600 -0.150 0.000 1.071 277 S CA -0.402 57.746 58.200 -0.086 0.000 1.113 277 S CB -0.092 63.058 63.200 -0.084 0.000 0.976 277 S HN 0.585 nan 8.310 nan 0.000 0.462 278 Y N 3.087 123.394 120.300 0.011 0.000 2.546 278 Y HA 0.052 4.602 4.550 0.000 0.000 0.351 278 Y C 1.809 177.543 175.900 -0.276 0.000 1.266 278 Y CA 0.482 58.585 58.100 0.004 0.000 1.487 278 Y CB 0.525 38.965 38.460 -0.034 0.000 1.365 278 Y HN 0.680 nan 8.280 nan 0.000 0.642 279 K N 0.060 120.194 120.400 -0.444 0.000 2.098 279 K HA 0.139 4.459 4.320 0.000 0.000 0.203 279 K C -0.571 175.899 176.600 -0.218 0.000 1.051 279 K CA 0.775 56.531 56.287 -0.886 0.000 0.957 279 K CB 0.239 31.897 32.500 -1.403 0.000 0.738 279 K HN 0.405 nan 8.250 nan 0.000 0.447 280 V N 0.510 120.333 119.914 -0.152 0.000 2.876 280 V HA 0.344 4.464 4.120 0.000 0.000 0.312 280 V C -1.076 174.939 176.094 -0.133 0.000 1.085 280 V CA -0.852 61.394 62.300 -0.091 0.000 0.945 280 V CB 1.732 33.491 31.823 -0.106 0.000 1.017 280 V HN 0.277 nan 8.190 nan 0.000 0.428 281 S N 3.328 118.941 115.700 -0.146 0.000 2.546 281 S HA 0.733 5.203 4.470 0.000 0.000 0.272 281 S C -1.389 173.079 174.600 -0.220 0.000 1.140 281 S CA -0.645 57.424 58.200 -0.219 0.000 0.920 281 S CB 2.081 65.162 63.200 -0.198 0.000 1.083 281 S HN 0.773 nan 8.310 nan 0.000 0.476 282 E N 2.873 122.916 120.200 -0.261 0.000 2.308 282 E HA 0.450 4.800 4.350 0.000 0.000 0.275 282 E C -1.217 175.160 176.600 -0.373 0.000 0.890 282 E CA -0.621 55.594 56.400 -0.309 0.000 0.754 282 E CB 2.309 31.842 29.700 -0.279 0.000 1.207 282 E HN 0.687 nan 8.360 nan 0.000 0.426 283 M N 3.279 122.563 119.600 -0.526 0.000 2.181 283 M HA 0.412 4.892 4.480 0.000 0.000 0.323 283 M C -0.738 175.028 176.300 -0.889 0.000 1.004 283 M CA -0.695 54.177 55.300 -0.712 0.000 0.941 283 M CB 1.461 33.511 32.600 -0.916 0.000 1.579 283 M HN 0.342 nan 8.290 nan 0.000 0.427 284 K N 1.868 122.001 120.400 -0.446 0.000 2.477 284 K HA 0.858 5.179 4.320 0.000 0.000 0.255 284 K C -1.076 175.666 176.600 0.237 0.000 0.952 284 K CA -1.003 55.225 56.287 -0.098 0.000 0.826 284 K CB 2.434 34.836 32.500 -0.163 0.000 1.331 284 K HN 0.520 nan 8.250 nan 0.000 0.437 285 V N -1.480 118.704 119.914 0.450 0.000 2.864 285 V HA 0.763 4.883 4.120 0.000 0.000 0.314 285 V C -0.668 175.661 176.094 0.392 0.000 1.073 285 V CA -0.975 61.606 62.300 0.468 0.000 0.956 285 V CB 1.728 33.729 31.823 0.296 0.000 1.023 285 V HN 0.995 nan 8.190 nan 0.000 0.435 286 R N 2.294 122.878 120.500 0.140 0.000 2.643 286 R HA 0.556 4.896 4.340 0.000 0.000 0.269 286 R C -3.181 173.022 176.300 -0.161 0.000 1.037 286 R CA -1.836 54.104 56.100 -0.266 0.000 0.894 286 R CB 2.885 32.542 30.300 -1.072 0.000 1.238 286 R HN 0.608 nan 8.270 nan 0.000 0.459 287 P HA 0.030 nan 4.420 nan 0.000 0.264 287 P C -0.657 176.579 177.300 -0.107 0.000 1.193 287 P CA 0.223 63.263 63.100 -0.101 0.000 0.763 287 P CB 0.892 32.529 31.700 -0.105 0.000 0.810 288 A N 0.000 122.791 122.820 -0.048 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 288 A CB 0.000 19.005 19.000 0.008 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486