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 2w3h_1_A DATA FIRST_RESID 58 DATA SEQUENCE GAMDPDLEAT LRAIVHSATS LVDARYGAME VHDRQHRVLH FVYEGIDEET DATA SEQUENCE VRRIGHLPKG LGVIGLLIED PKPLRLDDVS AHPASIGFPP YHPPMRTFLG DATA SEQUENCE VPVRVRDESF GTLYLTDKTN GQPFSDDDEV LVQALAAAAG IAVANAR 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 58 G C 0.000 174.999 174.900 0.165 0.000 0.946 58 G CA 0.000 45.154 45.100 0.090 0.000 0.502 59 A N 0.387 123.274 122.820 0.112 0.000 2.462 59 A HA 0.560 4.883 4.320 0.004 0.000 0.243 59 A C 0.944 178.548 177.584 0.033 0.000 1.076 59 A CA 0.129 52.227 52.037 0.101 0.000 0.773 59 A CB -0.188 18.832 19.000 0.034 0.000 1.010 59 A HN 0.636 nan 8.150 nan 0.000 0.493 60 M N 1.349 120.866 119.600 -0.138 0.000 2.234 60 M HA -0.078 4.405 4.480 0.004 0.000 0.326 60 M C 0.469 176.677 176.300 -0.153 0.000 1.077 60 M CA 0.554 55.658 55.300 -0.328 0.000 1.052 60 M CB -0.289 32.048 32.600 -0.439 0.000 1.607 60 M HN 0.921 nan 8.290 nan 0.000 0.445 61 D N 4.091 124.411 120.400 -0.134 0.000 2.586 61 D HA -0.033 4.610 4.640 0.004 0.000 0.234 61 D C -1.800 174.442 176.300 -0.097 0.000 1.132 61 D CA -0.785 53.159 54.000 -0.093 0.000 0.860 61 D CB 0.842 41.589 40.800 -0.088 0.000 1.159 61 D HN 0.234 nan 8.370 nan 0.000 0.490 62 P HA -0.124 nan 4.420 nan 0.000 0.216 62 P C 0.557 177.814 177.300 -0.072 0.000 1.150 62 P CA 0.843 63.901 63.100 -0.070 0.000 0.837 62 P CB 0.207 31.875 31.700 -0.053 0.000 0.786 63 D N -0.876 119.484 120.400 -0.066 0.000 2.123 63 D HA -0.103 4.540 4.640 0.004 0.000 0.200 63 D C 1.916 178.172 176.300 -0.073 0.000 0.976 63 D CA 0.858 54.821 54.000 -0.062 0.000 0.831 63 D CB -0.628 40.140 40.800 -0.053 0.000 0.974 63 D HN 0.040 nan 8.370 nan 0.000 0.469 64 L N 1.631 122.802 121.223 -0.086 0.000 2.012 64 L HA -0.178 4.164 4.340 0.004 0.000 0.210 64 L C 2.197 179.003 176.870 -0.108 0.000 1.073 64 L CA 1.849 56.628 54.840 -0.101 0.000 0.748 64 L CB -0.540 41.444 42.059 -0.125 0.000 0.891 64 L HN -0.022 nan 8.230 nan 0.000 0.431 65 E N -0.779 119.349 120.200 -0.120 0.000 2.077 65 E HA -0.217 4.136 4.350 0.004 0.000 0.193 65 E C 2.089 178.628 176.600 -0.103 0.000 0.989 65 E CA 1.099 57.425 56.400 -0.123 0.000 0.800 65 E CB -0.206 29.416 29.700 -0.130 0.000 0.746 65 E HN 0.592 nan 8.360 nan 0.000 0.452 66 A N 0.171 122.938 122.820 -0.089 0.000 1.933 66 A HA -0.162 4.161 4.320 0.004 0.000 0.218 66 A C 2.357 179.899 177.584 -0.070 0.000 1.175 66 A CA 1.961 53.951 52.037 -0.080 0.000 0.628 66 A CB -0.837 18.122 19.000 -0.068 0.000 0.814 66 A HN 0.334 nan 8.150 nan 0.000 0.444 67 T N 0.240 114.754 114.554 -0.066 0.000 2.770 67 T HA -0.008 4.344 4.350 0.004 0.000 0.263 67 T C 1.810 176.479 174.700 -0.051 0.000 1.039 67 T CA 1.307 63.376 62.100 -0.053 0.000 1.142 67 T CB -0.300 68.536 68.868 -0.052 0.000 0.868 67 T HN 0.364 nan 8.240 nan 0.000 0.435 68 L N 0.343 121.528 121.223 -0.064 0.000 2.093 68 L HA -0.023 4.319 4.340 0.004 0.000 0.208 68 L C 2.886 179.716 176.870 -0.066 0.000 1.085 68 L CA 1.255 56.059 54.840 -0.059 0.000 0.755 68 L CB -0.478 41.542 42.059 -0.066 0.000 0.904 68 L HN 0.162 nan 8.230 nan 0.000 0.435 69 R N 0.029 120.478 120.500 -0.085 0.000 2.081 69 R HA -0.149 4.194 4.340 0.004 0.000 0.235 69 R C 2.432 178.707 176.300 -0.042 0.000 1.131 69 R CA 1.417 57.462 56.100 -0.092 0.000 0.960 69 R CB -0.435 29.792 30.300 -0.122 0.000 0.856 69 R HN 0.346 nan 8.270 nan 0.000 0.436 70 A N 0.946 123.746 122.820 -0.033 0.000 1.930 70 A HA -0.131 4.192 4.320 0.004 0.000 0.217 70 A C 2.113 179.718 177.584 0.036 0.000 1.175 70 A CA 1.151 53.193 52.037 0.008 0.000 0.627 70 A CB -0.392 18.601 19.000 -0.011 0.000 0.815 70 A HN 0.181 nan 8.150 nan 0.000 0.443 71 I N -0.632 119.938 120.570 0.001 0.000 2.179 71 I HA -0.209 3.964 4.170 0.004 0.000 0.242 71 I C 2.369 178.478 176.117 -0.013 0.000 1.088 71 I CA 1.077 62.373 61.300 -0.006 0.000 1.357 71 I CB -0.250 37.741 38.000 -0.015 0.000 1.051 71 I HN 0.152 nan 8.210 nan 0.000 0.409 72 V N 0.387 120.289 119.914 -0.021 0.000 2.332 72 V HA -0.360 3.763 4.120 0.004 0.000 0.248 72 V C 2.497 178.586 176.094 -0.009 0.000 1.055 72 V CA 2.455 64.732 62.300 -0.038 0.000 1.038 72 V CB -0.905 30.877 31.823 -0.069 0.000 0.651 72 V HN 0.509 nan 8.190 nan 0.000 0.450 73 H N 0.340 119.371 119.070 -0.064 0.000 2.293 73 H HA -0.142 4.417 4.556 0.005 0.000 0.300 73 H C 2.459 177.765 175.328 -0.036 0.000 1.082 73 H CA 2.183 58.201 56.048 -0.050 0.000 1.308 73 H CB -0.226 29.504 29.762 -0.053 0.000 1.375 73 H HN 0.345 nan 8.280 nan 0.000 0.495 74 S N -0.034 115.612 115.700 -0.090 0.000 2.368 74 S HA -0.159 4.314 4.470 0.004 0.000 0.225 74 S C 2.402 176.927 174.600 -0.124 0.000 1.030 74 S CA 0.905 59.029 58.200 -0.126 0.000 0.999 74 S CB -0.649 62.533 63.200 -0.029 0.000 0.844 74 S HN 0.680 nan 8.310 nan 0.000 0.459 75 A N 1.283 124.050 122.820 -0.087 0.000 1.883 75 A HA -0.151 4.171 4.320 0.004 0.000 0.217 75 A C 2.341 179.875 177.584 -0.084 0.000 1.186 75 A CA 2.222 54.212 52.037 -0.078 0.000 0.624 75 A CB -1.434 17.520 19.000 -0.076 0.000 0.822 75 A HN 0.494 nan 8.150 nan 0.000 0.444 76 T N -0.156 114.335 114.554 -0.104 0.000 2.708 76 T HA -0.110 4.242 4.350 0.004 0.000 0.266 76 T C 2.288 176.931 174.700 -0.095 0.000 1.037 76 T CA 1.688 63.740 62.100 -0.080 0.000 1.146 76 T CB -0.338 68.484 68.868 -0.077 0.000 0.865 76 T HN 0.467 nan 8.240 nan 0.000 0.435 77 S N 1.279 116.862 115.700 -0.194 0.000 2.348 77 S HA -0.038 4.434 4.470 0.004 0.000 0.221 77 S C 1.999 176.549 174.600 -0.084 0.000 1.033 77 S CA 0.960 59.057 58.200 -0.171 0.000 1.010 77 S CB -0.556 62.483 63.200 -0.268 0.000 0.891 77 S HN 0.358 nan 8.310 nan 0.000 0.442 78 L N 2.200 123.378 121.223 -0.074 0.000 2.042 78 L HA -0.062 4.281 4.340 0.004 0.000 0.210 78 L C 1.913 178.787 176.870 0.007 0.000 1.076 78 L CA 1.749 56.569 54.840 -0.032 0.000 0.749 78 L CB -0.400 41.640 42.059 -0.032 0.000 0.893 78 L HN 0.319 nan 8.230 nan 0.000 0.432 79 V N -4.492 115.444 119.914 0.038 0.000 3.596 79 V HA 0.257 4.379 4.120 0.004 0.000 0.289 79 V C 0.201 176.398 176.094 0.171 0.000 1.336 79 V CA 0.360 62.740 62.300 0.133 0.000 1.137 79 V CB -0.670 31.268 31.823 0.192 0.000 0.966 79 V HN 0.524 nan 8.190 nan 0.000 0.428 80 D N 0.261 120.706 120.400 0.075 0.000 2.870 80 D HA -0.154 4.488 4.640 0.004 0.000 0.228 80 D C 0.566 176.899 176.300 0.055 0.000 1.147 80 D CA 1.257 55.274 54.000 0.030 0.000 0.757 80 D CB -1.378 39.416 40.800 -0.010 0.000 1.091 80 D HN 1.021 nan 8.370 nan 0.000 0.429 81 A N -0.048 122.860 122.820 0.145 0.000 2.371 81 A HA 0.406 4.728 4.320 0.004 0.000 0.257 81 A C 1.525 179.121 177.584 0.021 0.000 1.089 81 A CA -0.117 52.040 52.037 0.201 0.000 0.794 81 A CB 1.057 20.228 19.000 0.286 0.000 1.029 81 A HN 0.031 nan 8.150 nan 0.000 0.488 82 R N 0.232 120.701 120.500 -0.052 0.000 2.073 82 R HA 0.018 4.360 4.340 0.004 0.000 0.229 82 R C -0.740 175.283 176.300 -0.462 0.000 1.120 82 R CA 1.466 57.351 56.100 -0.358 0.000 0.967 82 R CB -0.539 29.427 30.300 -0.556 0.000 0.862 82 R HN 0.732 nan 8.270 nan 0.000 0.436 83 Y N -2.007 118.353 120.300 0.101 0.000 2.512 83 Y HA 0.625 5.177 4.550 0.003 0.000 0.348 83 Y C 0.380 176.316 175.900 0.059 0.000 0.990 83 Y CA -0.908 57.242 58.100 0.083 0.000 1.033 83 Y CB 2.293 40.816 38.460 0.104 0.000 1.259 83 Y HN 0.047 nan 8.280 nan 0.000 0.461 84 G N 0.313 109.215 108.800 0.170 0.000 2.682 84 G HA2 0.798 4.761 3.960 0.004 0.000 0.300 84 G HA3 0.798 4.761 3.960 0.004 0.000 0.300 84 G C -1.795 173.062 174.900 -0.070 0.000 1.391 84 G CA -0.711 44.396 45.100 0.013 0.000 0.990 84 G HN 0.865 nan 8.290 nan 0.000 0.501 85 A N 1.544 124.189 122.820 -0.292 0.000 2.609 85 A HA 0.908 5.231 4.320 0.004 0.000 0.291 85 A C -1.094 176.191 177.584 -0.498 0.000 1.096 85 A CA -0.684 51.105 52.037 -0.413 0.000 0.684 85 A CB 2.086 20.853 19.000 -0.389 0.000 1.282 85 A HN 1.143 nan 8.150 nan 0.000 0.412 86 M N 1.600 121.065 119.600 -0.226 0.000 2.277 86 M HA 0.490 4.973 4.480 0.004 0.000 0.282 86 M C -1.583 174.901 176.300 0.307 0.000 1.074 86 M CA -0.325 54.996 55.300 0.035 0.000 0.954 86 M CB 1.953 34.563 32.600 0.017 0.000 1.672 86 M HN 0.925 nan 8.290 nan 0.000 0.471 87 E N 3.386 123.888 120.200 0.502 0.000 2.214 87 E HA 0.690 5.043 4.350 0.004 0.000 0.274 87 E C -1.635 175.174 176.600 0.348 0.000 0.977 87 E CA -0.797 55.908 56.400 0.508 0.000 0.827 87 E CB 2.006 32.013 29.700 0.511 0.000 1.130 87 E HN 0.362 nan 8.360 nan 0.000 0.394 88 V N 3.741 123.835 119.914 0.300 0.000 2.540 88 V HA 0.426 4.548 4.120 0.004 0.000 0.302 88 V C -0.430 175.788 176.094 0.207 0.000 1.035 88 V CA -0.697 61.709 62.300 0.177 0.000 0.873 88 V CB 1.217 33.135 31.823 0.158 0.000 0.992 88 V HN 0.888 nan 8.190 nan 0.000 0.428 89 H N 1.465 120.660 119.070 0.208 0.000 2.855 89 H HA 0.678 5.236 4.556 0.004 0.000 0.363 89 H C -1.135 174.314 175.328 0.202 0.000 1.185 89 H CA -1.016 55.139 56.048 0.178 0.000 1.174 89 H CB 1.998 31.851 29.762 0.151 0.000 1.857 89 H HN 0.658 nan 8.280 nan 0.000 0.565 90 D N -0.114 120.477 120.400 0.318 0.000 2.433 90 D HA 0.094 4.737 4.640 0.004 0.000 0.255 90 D C 1.018 177.510 176.300 0.320 0.000 1.226 90 D CA -0.762 53.387 54.000 0.248 0.000 1.015 90 D CB 1.127 42.024 40.800 0.161 0.000 1.091 90 D HN 0.552 nan 8.370 nan 0.000 0.527 91 R N -1.268 119.361 120.500 0.214 0.000 2.193 91 R HA -0.119 4.224 4.340 0.004 0.000 0.229 91 R C 1.402 177.720 176.300 0.031 0.000 1.110 91 R CA 1.116 57.313 56.100 0.161 0.000 0.988 91 R CB -0.156 30.201 30.300 0.095 0.000 0.871 91 R HN 0.472 nan 8.270 nan 0.000 0.458 92 Q N -0.973 118.847 119.800 0.033 0.000 2.403 92 Q HA 0.047 4.389 4.340 0.004 0.000 0.203 92 Q C -0.568 175.412 176.000 -0.035 0.000 0.932 92 Q CA 0.306 56.065 55.803 -0.073 0.000 0.945 92 Q CB 0.104 28.832 28.738 -0.016 0.000 1.045 92 Q HN 0.430 nan 8.270 nan 0.000 0.511 93 H N -2.182 116.932 119.070 0.074 0.000 3.022 93 H HA -0.183 4.376 4.556 0.005 0.000 0.258 93 H C 0.113 175.426 175.328 -0.026 0.000 1.212 93 H CA 0.066 56.087 56.048 -0.045 0.000 1.126 93 H CB -0.811 28.855 29.762 -0.159 0.000 1.267 93 H HN 0.144 nan 8.280 nan 0.000 0.345 94 R N 1.706 122.310 120.500 0.172 0.000 2.234 94 R HA 0.361 4.704 4.340 0.004 0.000 0.324 94 R C -0.100 176.295 176.300 0.158 0.000 1.054 94 R CA -0.426 55.744 56.100 0.116 0.000 0.912 94 R CB 0.720 31.068 30.300 0.080 0.000 1.030 94 R HN 0.025 nan 8.270 nan 0.000 0.455 95 V N 7.400 127.387 119.914 0.121 0.000 2.540 95 V HA -0.047 4.075 4.120 0.004 0.000 0.297 95 V C 1.198 177.342 176.094 0.084 0.000 1.024 95 V CA 0.541 62.929 62.300 0.146 0.000 1.105 95 V CB 0.932 32.815 31.823 0.101 0.000 0.938 95 V HN 0.842 nan 8.190 nan 0.000 0.482 96 L N 4.090 125.362 121.223 0.081 0.000 2.500 96 L HA 0.368 4.711 4.340 0.004 0.000 0.219 96 L C 0.549 177.169 176.870 -0.418 0.000 1.057 96 L CA 0.318 55.085 54.840 -0.121 0.000 0.854 96 L CB 0.123 42.160 42.059 -0.036 0.000 1.078 96 L HN 0.632 nan 8.230 nan 0.000 0.480 97 H N -1.106 118.065 119.070 0.169 0.000 3.012 97 H HA 0.427 4.986 4.556 0.004 0.000 0.367 97 H C -1.858 173.656 175.328 0.310 0.000 1.211 97 H CA -0.623 55.536 56.048 0.186 0.000 1.139 97 H CB 3.082 32.909 29.762 0.108 0.000 1.838 97 H HN -0.212 nan 8.280 nan 0.000 0.550 98 F N 2.691 122.783 119.950 0.237 0.000 2.588 98 F HA 0.418 4.948 4.527 0.003 0.000 0.318 98 F C -1.450 174.464 175.800 0.190 0.000 1.155 98 F CA -0.742 57.393 58.000 0.226 0.000 0.967 98 F CB 0.979 40.130 39.000 0.251 0.000 1.236 98 F HN 0.289 nan 8.300 nan 0.000 0.455 99 V N 4.072 123.742 119.914 -0.406 0.000 2.914 99 V HA 0.904 5.027 4.120 0.004 0.000 0.314 99 V C -1.790 173.909 176.094 -0.658 0.000 1.084 99 V CA -0.872 61.088 62.300 -0.566 0.000 0.963 99 V CB 1.584 33.218 31.823 -0.316 0.000 1.025 99 V HN 0.952 nan 8.190 nan 0.000 0.432 100 Y N 0.545 120.552 120.300 -0.489 0.000 2.689 100 Y HA 0.902 5.454 4.550 0.004 0.000 0.333 100 Y C -0.801 174.998 175.900 -0.168 0.000 1.208 100 Y CA -0.701 57.172 58.100 -0.378 0.000 1.055 100 Y CB 1.375 39.569 38.460 -0.443 0.000 1.304 100 Y HN 1.043 nan 8.280 nan 0.000 0.455 101 E N -0.181 120.102 120.200 0.139 0.000 2.412 101 E HA 0.597 4.950 4.350 0.004 0.000 0.279 101 E C 0.071 176.801 176.600 0.217 0.000 0.984 101 E CA -0.987 55.498 56.400 0.142 0.000 0.788 101 E CB 1.645 31.380 29.700 0.059 0.000 1.277 101 E HN 1.654 nan 8.360 nan 0.000 0.455 102 G N 1.213 110.128 108.800 0.193 0.000 2.201 102 G HA2 -0.167 3.796 3.960 0.004 0.000 0.212 102 G HA3 -0.167 3.796 3.960 0.004 0.000 0.212 102 G C -0.098 174.982 174.900 0.299 0.000 0.994 102 G CA 0.006 45.222 45.100 0.194 0.000 0.644 102 G HN 0.476 nan 8.290 nan 0.000 0.508 103 I N 2.683 123.416 120.570 0.272 0.000 2.362 103 I HA 0.324 4.496 4.170 0.004 0.000 0.289 103 I C 0.185 176.382 176.117 0.133 0.000 0.994 103 I CA -0.841 60.568 61.300 0.181 0.000 1.158 103 I CB 1.353 39.365 38.000 0.021 0.000 1.315 103 I HN 0.379 nan 8.210 nan 0.000 0.451 104 D N 3.957 124.413 120.400 0.095 0.000 2.400 104 D HA -0.055 4.588 4.640 0.004 0.000 0.238 104 D C 0.889 177.224 176.300 0.060 0.000 1.157 104 D CA -0.263 53.778 54.000 0.068 0.000 0.889 104 D CB 1.045 41.873 40.800 0.047 0.000 1.199 104 D HN 0.566 nan 8.370 nan 0.000 0.436 105 E N 0.125 120.357 120.200 0.054 0.000 2.085 105 E HA -0.285 4.068 4.350 0.004 0.000 0.194 105 E C 1.559 178.174 176.600 0.024 0.000 0.994 105 E CA 1.265 57.694 56.400 0.050 0.000 0.801 105 E CB 0.087 29.808 29.700 0.035 0.000 0.743 105 E HN 0.643 nan 8.360 nan 0.000 0.453 106 E N -0.783 119.422 120.200 0.009 0.000 2.077 106 E HA -0.149 4.204 4.350 0.004 0.000 0.193 106 E C 2.007 178.587 176.600 -0.034 0.000 0.989 106 E CA 1.627 58.018 56.400 -0.015 0.000 0.800 106 E CB 0.106 29.796 29.700 -0.016 0.000 0.746 106 E HN 0.203 nan 8.360 nan 0.000 0.452 107 T N 0.328 114.871 114.554 -0.019 0.000 2.708 107 T HA -0.139 4.214 4.350 0.004 0.000 0.266 107 T C 2.014 176.691 174.700 -0.038 0.000 1.037 107 T CA 1.196 63.279 62.100 -0.030 0.000 1.146 107 T CB -0.255 68.603 68.868 -0.017 0.000 0.865 107 T HN -0.010 nan 8.240 nan 0.000 0.435 108 V N 1.647 121.547 119.914 -0.025 0.000 2.324 108 V HA -0.238 3.884 4.120 0.004 0.000 0.250 108 V C 2.652 178.745 176.094 -0.003 0.000 1.060 108 V CA 1.704 63.992 62.300 -0.022 0.000 1.042 108 V CB -0.621 31.226 31.823 0.041 0.000 0.650 108 V HN 0.403 nan 8.190 nan 0.000 0.450 109 R N -0.511 119.982 120.500 -0.011 0.000 2.081 109 R HA -0.106 4.237 4.340 0.004 0.000 0.235 109 R C 2.589 178.850 176.300 -0.064 0.000 1.131 109 R CA 1.376 57.461 56.100 -0.025 0.000 0.960 109 R CB -0.318 29.965 30.300 -0.029 0.000 0.856 109 R HN 0.486 nan 8.270 nan 0.000 0.436 110 R N 0.426 120.847 120.500 -0.132 0.000 2.075 110 R HA -0.056 4.287 4.340 0.004 0.000 0.232 110 R C 2.360 178.600 176.300 -0.100 0.000 1.126 110 R CA 1.258 57.172 56.100 -0.311 0.000 0.963 110 R CB -0.339 29.606 30.300 -0.592 0.000 0.858 110 R HN 0.213 nan 8.270 nan 0.000 0.435 111 I N -0.239 120.363 120.570 0.053 0.000 2.163 111 I HA -0.269 3.903 4.170 0.004 0.000 0.243 111 I C 1.999 178.224 176.117 0.179 0.000 1.085 111 I CA 1.584 62.993 61.300 0.182 0.000 1.347 111 I CB -0.645 37.422 38.000 0.111 0.000 1.044 111 I HN 0.487 nan 8.210 nan 0.000 0.408 112 G N -0.188 108.677 108.800 0.108 0.000 4.163 112 G HA2 -0.313 3.650 3.960 0.004 0.000 0.300 112 G HA3 -0.313 3.650 3.960 0.004 0.000 0.300 112 G C 0.132 175.086 174.900 0.090 0.000 1.488 112 G CA 0.313 45.477 45.100 0.106 0.000 1.052 112 G HN 0.451 nan 8.290 nan 0.000 0.687 113 H N 1.658 120.762 119.070 0.057 0.000 2.848 113 H HA 0.561 5.119 4.556 0.004 0.000 0.341 113 H C 1.252 176.600 175.328 0.035 0.000 1.060 113 H CA 0.091 56.165 56.048 0.043 0.000 1.444 113 H CB 0.422 30.203 29.762 0.031 0.000 1.446 113 H HN 0.518 nan 8.280 nan 0.000 0.583 114 L N 4.985 126.269 121.223 0.101 0.000 2.472 114 L HA 0.219 4.561 4.340 0.004 0.000 0.260 114 L C -1.479 175.362 176.870 -0.048 0.000 1.209 114 L CA -1.934 52.923 54.840 0.030 0.000 0.817 114 L CB 0.127 42.228 42.059 0.070 0.000 1.106 114 L HN 0.558 nan 8.230 nan 0.000 0.479 115 P HA 0.106 nan 4.420 nan 0.000 0.271 115 P C -0.778 176.436 177.300 -0.144 0.000 1.218 115 P CA -0.269 62.702 63.100 -0.216 0.000 0.780 115 P CB 0.858 32.323 31.700 -0.390 0.000 0.901 116 K N 0.568 120.916 120.400 -0.088 0.000 2.358 116 K HA 0.260 4.582 4.320 0.004 0.000 0.200 116 K C 0.845 177.412 176.600 -0.055 0.000 1.030 116 K CA 0.297 56.554 56.287 -0.050 0.000 1.097 116 K CB 0.080 32.560 32.500 -0.034 0.000 0.862 116 K HN 0.820 nan 8.250 nan 0.000 0.534 117 G N 2.087 110.839 108.800 -0.079 0.000 2.291 117 G HA2 -0.235 3.727 3.960 0.004 0.000 0.271 117 G HA3 -0.235 3.727 3.960 0.004 0.000 0.271 117 G C -0.206 174.628 174.900 -0.109 0.000 1.099 117 G CA -0.101 44.947 45.100 -0.087 0.000 0.919 117 G HN 0.111 nan 8.290 nan 0.000 0.496 118 L N -0.839 120.312 121.223 -0.119 0.000 2.421 118 L HA 0.848 5.191 4.340 0.004 0.000 0.267 118 L C 1.871 178.641 176.870 -0.166 0.000 1.036 118 L CA -0.278 54.487 54.840 -0.126 0.000 0.829 118 L CB 0.603 42.597 42.059 -0.109 0.000 1.437 118 L HN 1.040 nan 8.230 nan 0.000 0.488 119 G N -0.140 108.561 108.800 -0.165 0.000 2.614 119 G HA2 -0.301 3.662 3.960 0.004 0.000 0.303 119 G HA3 -0.301 3.662 3.960 0.004 0.000 0.303 119 G C 0.844 175.596 174.900 -0.246 0.000 1.270 119 G CA 0.310 45.289 45.100 -0.202 0.000 0.988 119 G HN 0.427 nan 8.290 nan 0.000 0.551 120 V N 1.019 120.729 119.914 -0.340 0.000 2.295 120 V HA -0.173 3.950 4.120 0.004 0.000 0.246 120 V C 2.956 178.821 176.094 -0.382 0.000 1.049 120 V CA 2.294 64.315 62.300 -0.465 0.000 1.024 120 V CB -0.610 30.801 31.823 -0.688 0.000 0.648 120 V HN 0.558 nan 8.190 nan 0.000 0.447 121 I N 1.114 121.476 120.570 -0.346 0.000 2.286 121 I HA -0.149 4.023 4.170 0.004 0.000 0.248 121 I C 2.677 178.662 176.117 -0.220 0.000 1.115 121 I CA 1.885 63.004 61.300 -0.302 0.000 1.392 121 I CB -2.046 35.732 38.000 -0.370 0.000 1.065 121 I HN 0.376 nan 8.210 nan 0.000 0.418 122 G N 1.226 109.904 108.800 -0.204 0.000 2.469 122 G HA2 -0.279 3.684 3.960 0.004 0.000 0.220 122 G HA3 -0.279 3.684 3.960 0.004 0.000 0.220 122 G C 1.775 176.574 174.900 -0.168 0.000 1.136 122 G CA 0.956 45.952 45.100 -0.173 0.000 0.759 122 G HN 0.382 nan 8.290 nan 0.000 0.562 123 L N 0.310 121.427 121.223 -0.176 0.000 2.046 123 L HA 0.108 4.451 4.340 0.004 0.000 0.208 123 L C 2.602 179.392 176.870 -0.133 0.000 1.077 123 L CA 1.430 56.182 54.840 -0.147 0.000 0.747 123 L CB -0.376 41.574 42.059 -0.181 0.000 0.896 123 L HN 0.211 nan 8.230 nan 0.000 0.432 124 L N -0.968 120.171 121.223 -0.141 0.000 2.141 124 L HA -0.166 4.176 4.340 0.004 0.000 0.209 124 L C 2.494 179.295 176.870 -0.115 0.000 1.094 124 L CA 1.028 55.813 54.840 -0.092 0.000 0.763 124 L CB -0.431 41.600 42.059 -0.046 0.000 0.908 124 L HN 0.304 nan 8.230 nan 0.000 0.437 125 I N 0.296 120.749 120.570 -0.195 0.000 2.226 125 I HA -0.284 3.889 4.170 0.004 0.000 0.245 125 I C 2.655 178.483 176.117 -0.481 0.000 1.100 125 I CA 1.688 62.758 61.300 -0.383 0.000 1.374 125 I CB -0.241 37.424 38.000 -0.558 0.000 1.057 125 I HN 0.406 nan 8.210 nan 0.000 0.413 126 E N 0.369 120.396 120.200 -0.289 0.000 2.122 126 E HA -0.173 4.179 4.350 0.004 0.000 0.190 126 E C 0.484 177.046 176.600 -0.063 0.000 0.977 126 E CA 0.869 57.180 56.400 -0.148 0.000 0.820 126 E CB -0.025 29.648 29.700 -0.044 0.000 0.770 126 E HN 0.230 nan 8.360 nan 0.000 0.462 127 D N 1.666 122.025 120.400 -0.068 0.000 2.456 127 D HA 0.242 4.885 4.640 0.004 0.000 0.287 127 D C -2.633 173.648 176.300 -0.031 0.000 1.186 127 D CA -2.857 51.125 54.000 -0.031 0.000 0.916 127 D CB 1.203 41.992 40.800 -0.018 0.000 1.029 127 D HN -0.075 nan 8.370 nan 0.000 0.498 128 P HA 0.174 nan 4.420 nan 0.000 0.274 128 P C -0.785 176.514 177.300 -0.002 0.000 1.291 128 P CA 0.000 63.091 63.100 -0.015 0.000 0.815 128 P CB 0.106 31.797 31.700 -0.014 0.000 0.897 129 K N 2.643 123.047 120.400 0.007 0.000 2.607 129 K HA 0.588 4.911 4.320 0.004 0.000 0.287 129 K C -3.463 173.153 176.600 0.025 0.000 0.996 129 K CA -2.397 53.898 56.287 0.014 0.000 0.876 129 K CB 0.612 33.121 32.500 0.015 0.000 1.496 129 K HN -0.094 nan 8.250 nan 0.000 0.415 130 P HA 0.199 nan 4.420 nan 0.000 0.271 130 P C -1.280 176.054 177.300 0.057 0.000 1.216 130 P CA -0.485 62.633 63.100 0.030 0.000 0.776 130 P CB 0.437 32.148 31.700 0.019 0.000 0.881 131 L N 3.082 124.358 121.223 0.088 0.000 2.470 131 L HA 0.491 4.834 4.340 0.004 0.000 0.268 131 L C -0.831 176.169 176.870 0.216 0.000 0.964 131 L CA -0.421 54.513 54.840 0.156 0.000 0.839 131 L CB 1.698 43.870 42.059 0.189 0.000 1.276 131 L HN 0.250 nan 8.230 nan 0.000 0.403 132 R N 5.057 125.679 120.500 0.204 0.000 2.599 132 R HA 0.868 5.211 4.340 0.004 0.000 0.295 132 R C -1.599 174.867 176.300 0.276 0.000 0.963 132 R CA -0.800 55.449 56.100 0.247 0.000 0.883 132 R CB 1.985 32.392 30.300 0.178 0.000 1.171 132 R HN 0.601 nan 8.270 nan 0.000 0.450 133 L N 1.576 123.009 121.223 0.350 0.000 2.445 133 L HA 0.300 4.643 4.340 0.004 0.000 0.262 133 L C 0.005 177.029 176.870 0.257 0.000 0.974 133 L CA -0.772 54.225 54.840 0.261 0.000 0.822 133 L CB 2.380 44.562 42.059 0.204 0.000 1.339 133 L HN 0.533 nan 8.230 nan 0.000 0.409 134 D N 0.381 120.887 120.400 0.176 0.000 2.183 134 D HA -0.071 4.571 4.640 0.004 0.000 0.203 134 D C 0.114 176.508 176.300 0.156 0.000 0.969 134 D CA 1.534 55.623 54.000 0.149 0.000 0.842 134 D CB 0.278 41.137 40.800 0.098 0.000 0.957 134 D HN 0.445 nan 8.370 nan 0.000 0.484 135 D N -0.427 120.059 120.400 0.143 0.000 2.328 135 D HA 0.036 4.678 4.640 0.004 0.000 0.243 135 D C 0.735 177.096 176.300 0.102 0.000 1.324 135 D CA -0.369 53.709 54.000 0.130 0.000 0.966 135 D CB 1.100 41.954 40.800 0.091 0.000 1.324 135 D HN -0.226 nan 8.370 nan 0.000 0.549 136 V N 3.309 123.293 119.914 0.116 0.000 2.332 136 V HA -0.190 3.933 4.120 0.004 0.000 0.248 136 V C 1.942 177.972 176.094 -0.106 0.000 1.055 136 V CA 2.967 65.244 62.300 -0.039 0.000 1.038 136 V CB -0.331 31.437 31.823 -0.092 0.000 0.651 136 V HN 0.673 nan 8.190 nan 0.000 0.450 137 S N 0.160 115.817 115.700 -0.072 0.000 2.507 137 S HA 0.079 4.552 4.470 0.004 0.000 0.235 137 S C 1.774 176.327 174.600 -0.078 0.000 0.988 137 S CA 0.972 59.079 58.200 -0.155 0.000 0.944 137 S CB -0.296 62.836 63.200 -0.113 0.000 0.762 137 S HN 0.819 nan 8.310 nan 0.000 0.526 138 A N 0.746 123.552 122.820 -0.022 0.000 2.218 138 A HA 0.163 4.486 4.320 0.004 0.000 0.209 138 A C 0.910 178.479 177.584 -0.026 0.000 1.168 138 A CA -0.146 51.880 52.037 -0.018 0.000 0.804 138 A CB -0.601 18.401 19.000 0.003 0.000 0.834 138 A HN 0.684 nan 8.150 nan 0.000 0.482 139 H N 1.244 120.248 119.070 -0.110 0.000 2.764 139 H HA 0.112 4.670 4.556 0.003 0.000 0.341 139 H C -1.515 173.742 175.328 -0.117 0.000 1.072 139 H CA -1.185 54.793 56.048 -0.116 0.000 1.444 139 H CB 1.310 30.973 29.762 -0.165 0.000 1.458 139 H HN 0.086 nan 8.280 nan 0.000 0.572 140 P HA -0.126 nan 4.420 nan 0.000 0.219 140 P C 0.807 178.104 177.300 -0.004 0.000 1.146 140 P CA 1.420 64.422 63.100 -0.163 0.000 0.808 140 P CB 0.092 31.645 31.700 -0.244 0.000 0.779 141 A N -0.411 122.556 122.820 0.245 0.000 2.208 141 A HA 0.077 4.400 4.320 0.004 0.000 0.209 141 A C 1.422 178.988 177.584 -0.029 0.000 1.161 141 A CA 0.122 52.221 52.037 0.103 0.000 0.782 141 A CB -0.811 18.241 19.000 0.087 0.000 0.816 141 A HN 0.246 nan 8.150 nan 0.000 0.477 142 S N -0.442 115.237 115.700 -0.035 0.000 2.549 142 S HA 0.255 4.728 4.470 0.004 0.000 0.286 142 S C 0.836 175.328 174.600 -0.179 0.000 1.314 142 S CA -0.239 57.859 58.200 -0.170 0.000 1.062 142 S CB 0.294 63.380 63.200 -0.190 0.000 0.865 142 S HN 0.400 nan 8.310 nan 0.000 0.498 143 I N 3.791 124.222 120.570 -0.231 0.000 3.941 143 I HA 0.330 4.502 4.170 0.004 0.000 0.321 143 I C 0.857 176.836 176.117 -0.230 0.000 1.284 143 I CA 0.843 62.026 61.300 -0.195 0.000 1.226 143 I CB -0.260 37.636 38.000 -0.173 0.000 1.045 143 I HN 0.997 nan 8.210 nan 0.000 0.420 144 G N 0.615 109.202 108.800 -0.354 0.000 2.662 144 G HA2 -0.203 3.760 3.960 0.004 0.000 0.686 144 G HA3 -0.203 3.760 3.960 0.004 0.000 0.686 144 G C -0.688 173.929 174.900 -0.472 0.000 1.271 144 G CA -0.824 44.029 45.100 -0.411 0.000 0.816 144 G HN 0.036 nan 8.290 nan 0.000 0.608 145 F N 2.084 121.926 119.950 -0.181 0.000 2.399 145 F HA 0.535 5.063 4.527 0.002 0.000 0.342 145 F C -0.338 175.366 175.800 -0.160 0.000 1.106 145 F CA -1.269 56.567 58.000 -0.273 0.000 1.196 145 F CB 0.665 39.508 39.000 -0.263 0.000 1.163 145 F HN 0.453 nan 8.300 nan 0.000 0.547 146 P HA 0.229 nan 4.420 nan 0.000 0.274 146 P C -2.750 174.599 177.300 0.082 0.000 1.256 146 P CA -1.525 61.609 63.100 0.056 0.000 0.795 146 P CB -0.117 31.633 31.700 0.083 0.000 1.038 147 P HA -0.064 nan 4.420 nan 0.000 0.262 147 P C -0.561 176.742 177.300 0.004 0.000 1.182 147 P CA 0.788 63.795 63.100 -0.156 0.000 0.761 147 P CB -0.348 31.216 31.700 -0.227 0.000 0.795 148 Y N -1.616 118.725 120.300 0.068 0.000 4.936 148 Y HA -0.279 4.274 4.550 0.004 0.000 0.260 148 Y C 1.016 176.935 175.900 0.032 0.000 0.928 148 Y CA 0.761 58.887 58.100 0.042 0.000 1.869 148 Y CB -2.583 35.896 38.460 0.032 0.000 1.344 148 Y HN 0.555 nan 8.280 nan 0.000 0.521 149 H N 3.558 122.666 119.070 0.062 0.000 2.764 149 H HA 0.226 4.784 4.556 0.003 0.000 0.341 149 H C -2.242 172.975 175.328 -0.185 0.000 1.072 149 H CA -1.394 54.630 56.048 -0.041 0.000 1.444 149 H CB 1.104 30.878 29.762 0.020 0.000 1.458 149 H HN -0.047 nan 8.280 nan 0.000 0.572 150 P HA 0.056 nan 4.420 nan 0.000 0.265 150 P C -2.511 174.543 177.300 -0.409 0.000 1.193 150 P CA -0.879 62.065 63.100 -0.260 0.000 0.765 150 P CB 0.082 31.519 31.700 -0.437 0.000 0.823 151 P HA 0.194 nan 4.420 nan 0.000 0.275 151 P C -0.736 176.328 177.300 -0.393 0.000 1.227 151 P CA 0.351 63.120 63.100 -0.552 0.000 0.781 151 P CB 0.689 32.298 31.700 -0.150 0.000 0.906 152 M N 2.413 121.755 119.600 -0.431 0.000 2.518 152 M HA 0.410 4.893 4.480 0.004 0.000 0.300 152 M C 1.115 177.608 176.300 0.322 0.000 1.175 152 M CA -0.577 54.774 55.300 0.085 0.000 0.890 152 M CB 3.436 36.157 32.600 0.200 0.000 1.710 152 M HN 0.269 nan 8.290 nan 0.000 0.453 153 R N -0.144 120.529 120.500 0.288 0.000 2.081 153 R HA 0.267 4.610 4.340 0.004 0.000 0.158 153 R C 0.191 176.671 176.300 0.301 0.000 1.886 153 R CA 0.432 56.686 56.100 0.256 0.000 1.479 153 R CB 0.028 30.431 30.300 0.172 0.000 1.254 153 R HN 0.807 nan 8.270 nan 0.000 0.475 154 T N -0.314 114.413 114.554 0.287 0.000 2.919 154 T HA 0.346 4.698 4.350 0.004 0.000 0.302 154 T C -0.381 174.677 174.700 0.598 0.000 1.031 154 T CA -0.203 62.108 62.100 0.352 0.000 1.127 154 T CB 0.842 69.807 68.868 0.162 0.000 0.952 154 T HN 0.153 nan 8.240 nan 0.000 0.540 155 F N 3.081 123.290 119.950 0.431 0.000 2.581 155 F HA 0.623 5.152 4.527 0.002 0.000 0.311 155 F C -1.948 173.948 175.800 0.159 0.000 1.113 155 F CA -1.592 56.588 58.000 0.300 0.000 0.935 155 F CB 1.871 40.983 39.000 0.188 0.000 1.232 155 F HN 0.707 nan 8.300 nan 0.000 0.445 156 L N 5.708 126.428 121.223 -0.839 0.000 2.406 156 L HA 0.931 5.273 4.340 0.004 0.000 0.272 156 L C -1.116 175.172 176.870 -0.971 0.000 0.980 156 L CA -0.219 54.151 54.840 -0.784 0.000 0.831 156 L CB 1.727 43.225 42.059 -0.935 0.000 1.253 156 L HN 0.733 nan 8.230 nan 0.000 0.406 157 G N 4.149 112.571 108.800 -0.629 0.000 2.617 157 G HA2 0.666 4.629 3.960 0.004 0.000 0.306 157 G HA3 0.666 4.629 3.960 0.004 0.000 0.306 157 G C -1.567 173.295 174.900 -0.064 0.000 1.360 157 G CA -0.241 44.667 45.100 -0.320 0.000 0.983 157 G HN 1.117 nan 8.290 nan 0.000 0.496 158 V N -0.386 119.521 119.914 -0.012 0.000 2.925 158 V HA 0.885 5.007 4.120 0.004 0.000 0.311 158 V C -2.702 173.423 176.094 0.052 0.000 1.104 158 V CA -2.774 59.533 62.300 0.012 0.000 0.954 158 V CB 2.590 34.404 31.823 -0.014 0.000 1.022 158 V HN 0.629 nan 8.190 nan 0.000 0.427 159 P HA 0.268 nan 4.420 nan 0.000 0.275 159 P C -0.561 176.773 177.300 0.056 0.000 1.228 159 P CA -0.087 63.046 63.100 0.056 0.000 0.786 159 P CB 1.569 33.285 31.700 0.026 0.000 0.927 160 V N 4.811 124.773 119.914 0.080 0.000 2.348 160 V HA 0.377 4.500 4.120 0.004 0.000 0.270 160 V C 0.874 177.021 176.094 0.088 0.000 1.037 160 V CA 0.012 62.372 62.300 0.100 0.000 0.872 160 V CB -0.091 31.813 31.823 0.135 0.000 1.002 160 V HN 0.731 nan 8.190 nan 0.000 0.464 161 R N 3.917 124.454 120.500 0.062 0.000 2.766 161 R HA 0.887 5.229 4.340 0.004 0.000 0.270 161 R C -1.208 175.102 176.300 0.016 0.000 1.035 161 R CA -0.805 55.251 56.100 -0.074 0.000 0.911 161 R CB 2.055 32.280 30.300 -0.124 0.000 1.243 161 R HN 0.351 nan 8.270 nan 0.000 0.460 162 V N -2.205 117.667 119.914 -0.070 0.000 3.221 162 V HA 0.530 4.652 4.120 0.004 0.000 0.305 162 V C 1.322 177.395 176.094 -0.035 0.000 1.263 162 V CA -1.001 61.309 62.300 0.016 0.000 1.048 162 V CB 1.464 33.353 31.823 0.110 0.000 1.203 162 V HN 0.891 nan 8.190 nan 0.000 0.476 163 R N -0.475 120.022 120.500 -0.006 0.000 2.080 163 R HA -0.105 4.237 4.340 0.004 0.000 0.236 163 R C 1.320 177.602 176.300 -0.030 0.000 1.137 163 R CA 2.419 58.512 56.100 -0.012 0.000 0.943 163 R CB -0.226 30.077 30.300 0.004 0.000 0.846 163 R HN 0.900 nan 8.270 nan 0.000 0.431 164 D N -0.597 119.785 120.400 -0.031 0.000 2.340 164 D HA 0.103 4.746 4.640 0.004 0.000 0.217 164 D C -0.509 175.745 176.300 -0.077 0.000 1.081 164 D CA 0.380 54.359 54.000 -0.035 0.000 0.842 164 D CB 0.713 41.510 40.800 -0.006 0.000 0.934 164 D HN 0.249 nan 8.370 nan 0.000 0.511 165 E N -0.354 119.742 120.200 -0.173 0.000 2.354 165 E HA 0.305 4.657 4.350 0.004 0.000 0.283 165 E C -1.615 174.617 176.600 -0.612 0.000 0.938 165 E CA -0.367 55.828 56.400 -0.342 0.000 0.777 165 E CB 1.917 31.395 29.700 -0.371 0.000 1.222 165 E HN -0.183 nan 8.360 nan 0.000 0.423 166 S N 2.760 118.161 115.700 -0.498 0.000 2.473 166 S HA 0.490 4.962 4.470 0.004 0.000 0.307 166 S C -0.509 173.812 174.600 -0.464 0.000 1.094 166 S CA -0.430 57.500 58.200 -0.451 0.000 1.070 166 S CB 0.373 63.494 63.200 -0.131 0.000 1.019 166 S HN 0.468 nan 8.310 nan 0.000 0.480 167 F N 2.607 122.493 119.950 -0.107 0.000 2.724 167 F HA 0.520 5.050 4.527 0.004 0.000 0.306 167 F C 1.339 176.766 175.800 -0.622 0.000 1.100 167 F CA 0.137 57.955 58.000 -0.303 0.000 1.255 167 F CB 0.617 39.533 39.000 -0.140 0.000 1.072 167 F HN 0.709 nan 8.300 nan 0.000 0.589 168 G N -0.770 107.926 108.800 -0.173 0.000 2.428 168 G HA2 0.491 4.453 3.960 0.004 0.000 0.304 168 G HA3 0.491 4.453 3.960 0.004 0.000 0.304 168 G C -1.541 173.484 174.900 0.208 0.000 1.303 168 G CA -0.663 44.464 45.100 0.045 0.000 0.825 168 G HN -0.190 nan 8.290 nan 0.000 0.484 169 T N 0.197 114.914 114.554 0.271 0.000 3.032 169 T HA 0.518 4.870 4.350 0.004 0.000 0.312 169 T C -1.404 173.512 174.700 0.359 0.000 1.078 169 T CA -0.387 61.882 62.100 0.282 0.000 1.028 169 T CB 1.843 70.874 68.868 0.270 0.000 1.091 169 T HN 0.817 nan 8.240 nan 0.000 0.457 170 L N 4.914 126.280 121.223 0.239 0.000 2.272 170 L HA 0.736 5.078 4.340 0.004 0.000 0.289 170 L C -1.351 175.619 176.870 0.166 0.000 1.032 170 L CA -0.605 54.316 54.840 0.134 0.000 0.810 170 L CB 0.013 42.089 42.059 0.029 0.000 1.205 170 L HN 0.745 nan 8.230 nan 0.000 0.422 171 Y N 4.151 124.420 120.300 -0.051 0.000 2.524 171 Y HA 0.840 5.392 4.550 0.003 0.000 0.347 171 Y C -1.619 174.176 175.900 -0.175 0.000 1.005 171 Y CA -1.586 56.391 58.100 -0.204 0.000 1.025 171 Y CB 1.223 39.594 38.460 -0.147 0.000 1.275 171 Y HN 0.293 nan 8.280 nan 0.000 0.460 172 L N 3.113 124.183 121.223 -0.255 0.000 2.401 172 L HA 0.731 5.074 4.340 0.004 0.000 0.266 172 L C -0.279 176.564 176.870 -0.045 0.000 0.991 172 L CA -0.624 54.101 54.840 -0.192 0.000 0.818 172 L CB 2.126 43.936 42.059 -0.415 0.000 1.321 172 L HN 1.049 nan 8.230 nan 0.000 0.413 173 T N -2.980 111.762 114.554 0.313 0.000 2.883 173 T HA 0.588 4.941 4.350 0.004 0.000 0.296 173 T C -0.788 174.238 174.700 0.543 0.000 1.117 173 T CA -0.619 61.798 62.100 0.529 0.000 1.006 173 T CB 2.090 71.286 68.868 0.547 0.000 1.191 173 T HN 0.475 nan 8.240 nan 0.000 0.508 174 D N 0.313 120.975 120.400 0.436 0.000 2.828 174 D HA -0.125 4.518 4.640 0.004 0.000 0.241 174 D C -0.095 176.219 176.300 0.023 0.000 1.142 174 D CA 0.776 54.895 54.000 0.198 0.000 0.755 174 D CB -0.753 40.191 40.800 0.240 0.000 1.014 174 D HN 0.810 nan 8.370 nan 0.000 0.420 175 K N 0.261 120.512 120.400 -0.248 0.000 2.530 175 K HA 0.007 4.330 4.320 0.004 0.000 0.280 175 K C 1.667 178.146 176.600 -0.203 0.000 1.004 175 K CA 1.097 57.136 56.287 -0.414 0.000 1.071 175 K CB 0.483 32.406 32.500 -0.962 0.000 0.876 175 K HN 0.343 nan 8.250 nan 0.000 0.487 176 T N 0.262 114.737 114.554 -0.132 0.000 3.035 176 T HA -0.122 4.230 4.350 0.004 0.000 0.268 176 T C 1.221 175.872 174.700 -0.082 0.000 1.109 176 T CA 1.027 63.072 62.100 -0.091 0.000 1.119 176 T CB -0.275 68.549 68.868 -0.073 0.000 0.900 176 T HN 0.746 nan 8.240 nan 0.000 0.503 177 N N 1.780 120.420 118.700 -0.100 0.000 2.515 177 N HA 0.144 4.887 4.740 0.004 0.000 0.185 177 N C 1.638 177.103 175.510 -0.075 0.000 1.109 177 N CA 0.849 53.852 53.050 -0.079 0.000 0.903 177 N CB -0.767 37.673 38.487 -0.078 0.000 0.969 177 N HN 0.635 nan 8.380 nan 0.000 0.450 178 G N -1.093 107.651 108.800 -0.092 0.000 2.176 178 G HA2 -0.254 3.709 3.960 0.004 0.000 0.253 178 G HA3 -0.254 3.709 3.960 0.004 0.000 0.253 178 G C -0.248 174.606 174.900 -0.077 0.000 0.979 178 G CA 0.239 45.299 45.100 -0.067 0.000 0.641 178 G HN 0.430 nan 8.290 nan 0.000 0.530 179 Q N 0.236 119.965 119.800 -0.119 0.000 2.180 179 Q HA 0.582 4.924 4.340 0.004 0.000 0.241 179 Q C -2.326 173.570 176.000 -0.172 0.000 0.970 179 Q CA -1.879 53.859 55.803 -0.108 0.000 0.919 179 Q CB 0.905 29.590 28.738 -0.088 0.000 1.222 179 Q HN 0.239 nan 8.270 nan 0.000 0.482 180 P HA 0.147 nan 4.420 nan 0.000 0.274 180 P C -0.631 176.597 177.300 -0.120 0.000 1.246 180 P CA -0.239 62.821 63.100 -0.066 0.000 0.795 180 P CB 0.305 32.037 31.700 0.053 0.000 1.006 181 F N -0.168 119.811 119.950 0.047 0.000 2.471 181 F HA 0.176 4.709 4.527 0.010 0.000 0.353 181 F C 1.637 177.453 175.800 0.027 0.000 1.113 181 F CA 0.481 58.498 58.000 0.029 0.000 1.262 181 F CB 0.154 39.165 39.000 0.018 0.000 1.146 181 F HN 0.232 nan 8.300 nan 0.000 0.578 182 S N 0.768 116.584 115.700 0.193 0.000 2.707 182 S HA 0.231 4.704 4.470 0.004 0.000 0.276 182 S C 0.659 175.320 174.600 0.103 0.000 1.179 182 S CA -0.796 57.471 58.200 0.111 0.000 0.992 182 S CB 1.077 64.319 63.200 0.070 0.000 1.030 182 S HN 0.567 nan 8.310 nan 0.000 0.554 183 D N 0.910 121.352 120.400 0.070 0.000 2.123 183 D HA -0.092 4.551 4.640 0.004 0.000 0.196 183 D C 1.341 177.669 176.300 0.046 0.000 0.992 183 D CA 1.525 55.557 54.000 0.054 0.000 0.833 183 D CB -0.516 40.309 40.800 0.041 0.000 0.954 183 D HN 0.587 nan 8.370 nan 0.000 0.455 184 D N 0.555 120.983 120.400 0.045 0.000 2.092 184 D HA -0.131 4.511 4.640 0.004 0.000 0.193 184 D C 1.575 177.901 176.300 0.043 0.000 0.994 184 D CA 0.937 54.959 54.000 0.038 0.000 0.828 184 D CB -0.323 40.498 40.800 0.035 0.000 0.963 184 D HN 0.156 nan 8.370 nan 0.000 0.450 185 D N 0.316 120.759 120.400 0.071 0.000 2.116 185 D HA -0.187 4.455 4.640 0.004 0.000 0.193 185 D C 1.908 178.223 176.300 0.025 0.000 0.998 185 D CA 0.964 55.014 54.000 0.083 0.000 0.836 185 D CB -0.321 40.604 40.800 0.208 0.000 0.951 185 D HN 0.446 nan 8.370 nan 0.000 0.449 186 E N 0.423 120.640 120.200 0.028 0.000 2.077 186 E HA -0.133 4.220 4.350 0.004 0.000 0.193 186 E C 2.124 178.721 176.600 -0.005 0.000 0.989 186 E CA 0.705 57.102 56.400 -0.005 0.000 0.800 186 E CB 0.138 29.847 29.700 0.015 0.000 0.746 186 E HN 0.002 nan 8.360 nan 0.000 0.452 187 V N 1.268 121.187 119.914 0.009 0.000 2.343 187 V HA -0.266 3.856 4.120 0.004 0.000 0.247 187 V C 2.418 178.513 176.094 0.001 0.000 1.051 187 V CA 1.564 63.868 62.300 0.007 0.000 1.036 187 V CB -0.395 31.436 31.823 0.013 0.000 0.654 187 V HN 0.336 nan 8.190 nan 0.000 0.451 188 L N -0.698 120.525 121.223 0.001 0.000 2.027 188 L HA -0.115 4.228 4.340 0.004 0.000 0.206 188 L C 2.448 179.308 176.870 -0.016 0.000 1.074 188 L CA 1.014 55.852 54.840 -0.004 0.000 0.745 188 L CB -0.698 41.361 42.059 0.000 0.000 0.898 188 L HN 0.169 nan 8.230 nan 0.000 0.433 189 V N -0.416 119.480 119.914 -0.030 0.000 2.490 189 V HA -0.293 3.830 4.120 0.004 0.000 0.250 189 V C 2.470 178.545 176.094 -0.032 0.000 1.061 189 V CA 1.548 63.819 62.300 -0.049 0.000 1.064 189 V CB -0.517 31.248 31.823 -0.098 0.000 0.670 189 V HN 0.489 nan 8.190 nan 0.000 0.461 190 Q N -0.444 119.343 119.800 -0.021 0.000 2.124 190 Q HA -0.192 4.151 4.340 0.004 0.000 0.202 190 Q C 2.416 178.416 176.000 -0.000 0.000 0.977 190 Q CA 1.782 57.581 55.803 -0.008 0.000 0.850 190 Q CB -0.318 28.418 28.738 -0.002 0.000 0.901 190 Q HN 0.705 nan 8.270 nan 0.000 0.429 191 A N 0.555 123.374 122.820 -0.002 0.000 1.898 191 A HA -0.125 4.197 4.320 0.004 0.000 0.216 191 A C 2.013 179.598 177.584 0.002 0.000 1.181 191 A CA 0.888 52.926 52.037 0.002 0.000 0.620 191 A CB -0.578 18.422 19.000 0.001 0.000 0.819 191 A HN 0.286 nan 8.150 nan 0.000 0.442 192 L N -0.701 120.519 121.223 -0.005 0.000 2.083 192 L HA -0.199 4.144 4.340 0.004 0.000 0.209 192 L C 3.068 179.940 176.870 0.002 0.000 1.083 192 L CA 1.032 55.869 54.840 -0.006 0.000 0.752 192 L CB -0.491 41.558 42.059 -0.018 0.000 0.899 192 L HN 0.449 nan 8.230 nan 0.000 0.433 193 A N -0.081 122.742 122.820 0.005 0.000 1.930 193 A HA -0.129 4.193 4.320 0.004 0.000 0.217 193 A C 2.514 180.122 177.584 0.039 0.000 1.175 193 A CA 1.569 53.620 52.037 0.023 0.000 0.627 193 A CB -0.598 18.416 19.000 0.023 0.000 0.815 193 A HN 0.396 nan 8.150 nan 0.000 0.443 194 A N -0.176 122.662 122.820 0.031 0.000 1.969 194 A HA 0.203 4.526 4.320 0.004 0.000 0.218 194 A C 2.447 180.056 177.584 0.042 0.000 1.169 194 A CA 1.865 53.926 52.037 0.039 0.000 0.635 194 A CB -0.846 18.170 19.000 0.026 0.000 0.810 194 A HN 0.978 nan 8.150 nan 0.000 0.445 195 A N -0.052 122.784 122.820 0.026 0.000 1.898 195 A HA 0.195 4.517 4.320 0.004 0.000 0.216 195 A C 2.493 180.089 177.584 0.019 0.000 1.181 195 A CA 1.903 53.951 52.037 0.019 0.000 0.620 195 A CB -0.984 18.020 19.000 0.007 0.000 0.819 195 A HN 1.021 nan 8.150 nan 0.000 0.442 196 A N -0.352 122.482 122.820 0.024 0.000 1.908 196 A HA 0.079 4.401 4.320 0.004 0.000 0.218 196 A C 2.409 180.022 177.584 0.048 0.000 1.181 196 A CA 2.014 54.065 52.037 0.023 0.000 0.627 196 A CB -1.410 17.608 19.000 0.030 0.000 0.818 196 A HN 0.731 nan 8.150 nan 0.000 0.445 197 G N -0.018 108.845 108.800 0.106 0.000 2.418 197 G HA2 -0.205 3.758 3.960 0.004 0.000 0.217 197 G HA3 -0.205 3.758 3.960 0.004 0.000 0.217 197 G C 1.526 176.517 174.900 0.152 0.000 1.158 197 G CA 1.111 46.342 45.100 0.218 0.000 0.771 197 G HN 0.477 nan 8.290 nan 0.000 0.545 198 I N 1.393 122.013 120.570 0.083 0.000 2.208 198 I HA -0.232 3.941 4.170 0.004 0.000 0.245 198 I C 3.265 179.376 176.117 -0.010 0.000 1.097 198 I CA 1.099 62.425 61.300 0.043 0.000 1.363 198 I CB -0.137 37.880 38.000 0.028 0.000 1.051 198 I HN 0.261 nan 8.210 nan 0.000 0.413 199 A N 0.112 122.915 122.820 -0.029 0.000 1.873 199 A HA -0.131 4.191 4.320 0.004 0.000 0.215 199 A C 2.422 179.927 177.584 -0.132 0.000 1.186 199 A CA 1.612 53.610 52.037 -0.066 0.000 0.616 199 A CB -0.935 18.032 19.000 -0.055 0.000 0.823 199 A HN 0.216 nan 8.150 nan 0.000 0.442 200 V N -0.025 119.774 119.914 -0.192 0.000 2.295 200 V HA -0.254 3.868 4.120 0.004 0.000 0.246 200 V C 3.056 178.841 176.094 -0.514 0.000 1.049 200 V CA 2.004 64.072 62.300 -0.386 0.000 1.024 200 V CB -1.216 30.275 31.823 -0.553 0.000 0.648 200 V HN 0.606 nan 8.190 nan 0.000 0.447 201 A N -0.335 122.189 122.820 -0.493 0.000 2.019 201 A HA -0.204 4.119 4.320 0.004 0.000 0.219 201 A C 2.019 179.516 177.584 -0.147 0.000 1.164 201 A CA 1.928 53.779 52.037 -0.310 0.000 0.644 201 A CB -0.471 18.553 19.000 0.039 0.000 0.805 201 A HN 0.632 nan 8.150 nan 0.000 0.449 202 N N -0.932 117.695 118.700 -0.122 0.000 2.322 202 N HA 0.135 4.878 4.740 0.004 0.000 0.181 202 N C 1.766 177.228 175.510 -0.081 0.000 1.088 202 N CA 0.836 53.842 53.050 -0.073 0.000 0.885 202 N CB 0.119 38.579 38.487 -0.045 0.000 1.013 202 N HN 0.428 nan 8.380 nan 0.000 0.472 203 A N 1.452 124.205 122.820 -0.112 0.000 1.930 203 A HA -0.076 4.247 4.320 0.004 0.000 0.217 203 A C 1.632 179.161 177.584 -0.092 0.000 1.175 203 A CA 0.716 52.692 52.037 -0.101 0.000 0.627 203 A CB -0.102 18.824 19.000 -0.123 0.000 0.815 203 A HN 0.148 nan 8.150 nan 0.000 0.443 204 R N 0.000 120.430 120.500 -0.117 0.000 2.786 204 R HA 0.000 4.343 4.340 0.004 0.000 0.208 204 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 204 R CB 0.000 30.222 30.300 -0.130 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535