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 2vra_1_D DATA FIRST_RESID 52 DATA SEQUENCE QYQSPRIIEH PTDLVVKKNE PATLNcKVEG KPEPTIEWFK DGEPVSTNEK DATA SEQUENCE KSHRVQFKDG ALFFYRTMQG KKEQDGGEYW cVAKNRVGQA VSRHASLQIA DATA SEQUENCE VLRDDFRVEP KDTRVAKGET ALLEcGPPKG IPEPTLIWIK DGVPLDXXXX DATA SEQUENCE XXXXXXXXVR IVDGGNLLIS NVEPIDEGNY KcIAQNLVGT RESSYAKLIV 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 52 Q HA 0.000 nan 4.340 nan 0.000 0.214 52 Q C 0.000 176.101 176.000 0.169 0.000 1.003 52 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 52 Q CB 0.000 28.682 28.738 -0.093 0.000 1.108 53 Y N 1.777 122.079 120.300 0.002 0.000 2.335 53 Y HA 0.501 5.051 4.550 0.000 0.000 0.331 53 Y C 0.444 176.346 175.900 0.002 0.000 1.094 53 Y CA -0.002 58.099 58.100 0.002 0.000 1.253 53 Y CB 1.253 39.715 38.460 0.002 0.000 1.203 53 Y HN 0.294 nan 8.280 nan 0.000 0.508 54 Q N 2.967 122.842 119.800 0.125 0.000 2.314 54 Q HA 0.345 4.685 4.340 0.000 0.000 0.259 54 Q C -0.108 175.903 176.000 0.020 0.000 0.951 54 Q CA -0.729 55.109 55.803 0.058 0.000 0.909 54 Q CB 1.755 30.515 28.738 0.036 0.000 1.236 54 Q HN 0.725 nan 8.270 nan 0.000 0.444 55 S N 2.787 118.503 115.700 0.026 0.000 2.579 55 S HA 0.390 4.860 4.470 0.000 0.000 0.275 55 S C -2.245 172.352 174.600 -0.004 0.000 1.345 55 S CA -0.920 57.286 58.200 0.009 0.000 1.031 55 S CB 0.352 63.562 63.200 0.017 0.000 0.892 55 S HN 0.614 nan 8.310 nan 0.000 0.529 56 P HA 0.225 nan 4.420 nan 0.000 0.261 56 P C -0.738 176.551 177.300 -0.019 0.000 1.203 56 P CA 0.341 63.427 63.100 -0.022 0.000 0.767 56 P CB 0.089 31.773 31.700 -0.026 0.000 0.785 57 R N 3.853 124.340 120.500 -0.022 0.000 2.437 57 R HA 0.512 4.852 4.340 0.000 0.000 0.310 57 R C -0.221 176.051 176.300 -0.047 0.000 0.955 57 R CA -0.733 55.355 56.100 -0.020 0.000 0.851 57 R CB 0.321 30.619 30.300 -0.004 0.000 1.161 57 R HN 0.505 nan 8.270 nan 0.000 0.446 58 I N 4.484 125.006 120.570 -0.080 0.000 2.301 58 I HA 0.182 4.352 4.170 0.000 0.000 0.292 58 I C 0.973 177.007 176.117 -0.137 0.000 1.046 58 I CA -0.132 61.063 61.300 -0.176 0.000 1.282 58 I CB 1.199 38.964 38.000 -0.392 0.000 1.409 58 I HN 0.707 nan 8.210 nan 0.000 0.484 59 I N 4.131 124.655 120.570 -0.078 0.000 2.277 59 I HA -0.044 4.126 4.170 0.000 0.000 0.243 59 I C 1.063 177.190 176.117 0.016 0.000 1.094 59 I CA 1.095 62.387 61.300 -0.013 0.000 1.393 59 I CB 0.063 38.065 38.000 0.004 0.000 1.078 59 I HN 0.590 nan 8.210 nan 0.000 0.417 60 E N 0.649 120.843 120.200 -0.011 0.000 2.241 60 E HA 0.249 4.599 4.350 0.000 0.000 0.263 60 E C -0.780 175.842 176.600 0.036 0.000 0.882 60 E CA -0.459 55.981 56.400 0.067 0.000 0.769 60 E CB 1.049 30.799 29.700 0.083 0.000 1.185 60 E HN 0.212 nan 8.360 nan 0.000 0.415 61 H N 3.047 122.169 119.070 0.087 0.000 2.544 61 H HA 0.281 4.837 4.556 0.000 0.000 0.365 61 H C -1.972 173.449 175.328 0.155 0.000 1.268 61 H CA -1.720 54.395 56.048 0.112 0.000 1.400 61 H CB 0.969 30.795 29.762 0.107 0.000 1.538 61 H HN 0.387 nan 8.280 nan 0.000 0.597 62 P HA 0.007 nan 4.420 nan 0.000 0.280 62 P C -0.164 177.294 177.300 0.264 0.000 1.244 62 P CA -0.256 63.042 63.100 0.331 0.000 0.784 62 P CB 0.918 32.903 31.700 0.476 0.000 0.913 63 T N -0.094 114.576 114.554 0.195 0.000 2.895 63 T HA 0.245 4.596 4.350 0.000 0.000 0.283 63 T C 0.031 174.809 174.700 0.129 0.000 1.014 63 T CA -0.771 61.418 62.100 0.148 0.000 1.037 63 T CB 0.389 69.324 68.868 0.112 0.000 1.006 63 T HN 0.197 nan 8.240 nan 0.000 0.468 64 D N 1.477 121.946 120.400 0.115 0.000 2.515 64 D HA 0.278 4.918 4.640 0.000 0.000 0.232 64 D C -0.216 176.123 176.300 0.065 0.000 1.157 64 D CA 0.298 54.357 54.000 0.099 0.000 0.871 64 D CB 0.601 41.450 40.800 0.082 0.000 1.200 64 D HN 0.513 nan 8.370 nan 0.000 0.466 65 L N 1.439 122.689 121.223 0.044 0.000 2.466 65 L HA 0.448 4.788 4.340 0.000 0.000 0.258 65 L C -1.525 175.337 176.870 -0.013 0.000 0.973 65 L CA -0.687 54.159 54.840 0.010 0.000 0.826 65 L CB 2.363 44.414 42.059 -0.013 0.000 1.372 65 L HN 0.138 nan 8.230 nan 0.000 0.409 66 V N 4.569 124.471 119.914 -0.020 0.000 2.483 66 V HA 0.817 4.938 4.120 0.000 0.000 0.297 66 V C -0.654 175.414 176.094 -0.044 0.000 1.027 66 V CA -0.350 61.932 62.300 -0.032 0.000 0.855 66 V CB 1.786 33.599 31.823 -0.016 0.000 0.995 66 V HN 0.731 nan 8.190 nan 0.000 0.424 67 V N 1.993 121.866 119.914 -0.067 0.000 3.159 67 V HA 0.687 4.807 4.120 0.000 0.000 0.308 67 V C -0.723 175.327 176.094 -0.074 0.000 1.190 67 V CA -1.311 60.948 62.300 -0.069 0.000 1.037 67 V CB 2.259 34.026 31.823 -0.093 0.000 1.060 67 V HN 0.721 nan 8.190 nan 0.000 0.437 68 K N 1.446 121.809 120.400 -0.062 0.000 2.205 68 K HA 0.590 4.910 4.320 0.000 0.000 0.279 68 K C 0.387 176.943 176.600 -0.074 0.000 1.027 68 K CA -0.030 56.220 56.287 -0.061 0.000 0.932 68 K CB 1.019 33.491 32.500 -0.046 0.000 1.032 68 K HN 1.055 nan 8.250 nan 0.000 0.466 69 K N 2.207 122.560 120.400 -0.078 0.000 2.586 69 K HA -0.170 4.150 4.320 0.000 0.000 0.280 69 K C 0.319 176.873 176.600 -0.076 0.000 0.972 69 K CA 1.180 57.416 56.287 -0.086 0.000 1.040 69 K CB -0.860 31.593 32.500 -0.078 0.000 0.870 69 K HN 1.015 nan 8.250 nan 0.000 0.497 70 N N -0.623 118.026 118.700 -0.085 0.000 2.948 70 N HA -0.170 4.570 4.740 0.000 0.000 0.239 70 N C -0.398 175.081 175.510 -0.050 0.000 0.954 70 N CA 1.098 54.107 53.050 -0.068 0.000 0.941 70 N CB -0.560 37.896 38.487 -0.051 0.000 1.101 70 N HN 0.887 nan 8.380 nan 0.000 0.579 71 E N 0.950 121.114 120.200 -0.060 0.000 2.250 71 E HA 0.363 4.713 4.350 0.000 0.000 0.265 71 E C -2.296 174.276 176.600 -0.047 0.000 1.033 71 E CA -1.692 54.688 56.400 -0.034 0.000 0.888 71 E CB 1.120 30.800 29.700 -0.033 0.000 1.151 71 E HN 0.027 nan 8.360 nan 0.000 0.412 72 P HA 0.270 nan 4.420 nan 0.000 0.278 72 P C -1.498 175.797 177.300 -0.009 0.000 1.258 72 P CA -0.325 62.783 63.100 0.013 0.000 0.811 72 P CB 1.115 32.935 31.700 0.200 0.000 1.063 73 A N 0.596 123.400 122.820 -0.027 0.000 2.547 73 A HA 0.688 5.008 4.320 0.000 0.000 0.297 73 A C -0.952 176.714 177.584 0.136 0.000 1.056 73 A CA -0.382 51.644 52.037 -0.019 0.000 0.688 73 A CB 1.126 19.960 19.000 -0.276 0.000 1.282 73 A HN 0.427 nan 8.150 nan 0.000 0.400 74 T N 2.005 116.620 114.554 0.101 0.000 2.893 74 T HA 0.644 4.994 4.350 0.000 0.000 0.293 74 T C -0.972 173.716 174.700 -0.020 0.000 1.027 74 T CA -0.325 61.821 62.100 0.077 0.000 0.988 74 T CB 1.054 69.996 68.868 0.123 0.000 1.043 74 T HN 0.504 nan 8.240 nan 0.000 0.461 75 L N 3.448 124.593 121.223 -0.130 0.000 2.372 75 L HA 0.484 4.824 4.340 0.000 0.000 0.274 75 L C -0.178 176.726 176.870 0.057 0.000 0.988 75 L CA -1.086 53.702 54.840 -0.087 0.000 0.833 75 L CB 1.490 43.364 42.059 -0.310 0.000 1.236 75 L HN 0.515 nan 8.230 nan 0.000 0.410 76 N N 1.480 120.296 118.700 0.193 0.000 2.483 76 N HA 0.314 5.054 4.740 0.000 0.000 0.269 76 N C -0.545 175.186 175.510 0.368 0.000 1.209 76 N CA -0.203 52.997 53.050 0.250 0.000 0.969 76 N CB 2.011 40.598 38.487 0.167 0.000 1.173 76 N HN 0.572 nan 8.380 nan 0.000 0.475 77 c N 1.674 120.438 118.600 0.272 0.000 3.238 77 c HA 0.197 4.767 4.570 0.000 0.000 0.308 77 c C -0.342 173.778 174.090 0.050 0.000 0.971 77 c CA -0.837 55.564 56.329 0.119 0.000 1.207 77 c CB -0.900 41.611 42.510 0.003 0.000 1.696 77 c HN 0.712 nan 8.230 nan 0.000 0.609 78 K N 3.043 123.459 120.400 0.026 0.000 2.205 78 K HA 0.735 5.055 4.320 0.000 0.000 0.279 78 K C 0.139 176.717 176.600 -0.036 0.000 1.027 78 K CA -0.156 56.138 56.287 0.012 0.000 0.932 78 K CB 1.107 33.623 32.500 0.027 0.000 1.032 78 K HN 0.780 nan 8.250 nan 0.000 0.466 79 V N 0.078 119.976 119.914 -0.027 0.000 3.103 79 V HA 0.723 4.843 4.120 0.000 0.000 0.311 79 V C -1.652 174.428 176.094 -0.023 0.000 1.322 79 V CA -0.707 61.568 62.300 -0.042 0.000 1.063 79 V CB 1.745 33.534 31.823 -0.057 0.000 1.090 79 V HN 1.043 nan 8.190 nan 0.000 0.462 80 E N -0.361 119.824 120.200 -0.025 0.000 2.411 80 E HA 0.728 5.078 4.350 0.000 0.000 0.279 80 E C -0.499 176.088 176.600 -0.022 0.000 1.132 80 E CA -0.512 55.877 56.400 -0.018 0.000 0.876 80 E CB 1.198 30.893 29.700 -0.008 0.000 1.335 80 E HN 2.256 nan 8.360 nan 0.000 0.436 81 G N -0.920 107.866 108.800 -0.022 0.000 2.356 81 G HA2 0.478 4.438 3.960 0.000 0.000 0.300 81 G HA3 0.478 4.438 3.960 0.000 0.000 0.300 81 G C -1.743 173.128 174.900 -0.048 0.000 1.331 81 G CA -0.324 44.759 45.100 -0.028 0.000 0.905 81 G HN 0.728 nan 8.290 nan 0.000 0.587 82 K N 0.722 121.077 120.400 -0.075 0.000 2.394 82 K HA 0.911 5.231 4.320 0.000 0.000 0.260 82 K C -2.828 173.575 176.600 -0.329 0.000 0.967 82 K CA -1.297 54.901 56.287 -0.147 0.000 0.855 82 K CB 1.890 34.352 32.500 -0.063 0.000 1.101 82 K HN 0.551 nan 8.250 nan 0.000 0.433 83 P HA 0.338 nan 4.420 nan 0.000 0.314 83 P C -0.792 176.447 177.300 -0.100 0.000 1.306 83 P CA -0.702 62.300 63.100 -0.164 0.000 0.782 83 P CB 0.414 32.022 31.700 -0.153 0.000 1.337 84 E N 1.718 121.880 120.200 -0.064 0.000 2.918 84 E HA -0.037 4.313 4.350 0.000 0.000 0.232 84 E C -1.701 174.871 176.600 -0.047 0.000 1.073 84 E CA -0.226 56.148 56.400 -0.043 0.000 0.949 84 E CB -1.185 28.498 29.700 -0.028 0.000 0.937 84 E HN 0.225 nan 8.360 nan 0.000 0.536 85 P HA -0.029 nan 4.420 nan 0.000 0.270 85 P C -0.626 176.654 177.300 -0.032 0.000 1.227 85 P CA -0.216 62.858 63.100 -0.044 0.000 0.788 85 P CB 0.629 32.303 31.700 -0.044 0.000 0.926 86 T N -0.409 114.128 114.554 -0.029 0.000 2.824 86 T HA 0.651 5.001 4.350 0.000 0.000 0.280 86 T C 0.372 175.054 174.700 -0.030 0.000 0.995 86 T CA -0.775 61.312 62.100 -0.021 0.000 1.009 86 T CB 0.737 69.596 68.868 -0.014 0.000 0.955 86 T HN 0.211 nan 8.240 nan 0.000 0.452 87 I N 1.811 122.359 120.570 -0.037 0.000 2.437 87 I HA 0.531 4.701 4.170 0.000 0.000 0.298 87 I C 0.297 176.356 176.117 -0.096 0.000 0.984 87 I CA -0.755 60.492 61.300 -0.089 0.000 1.214 87 I CB 1.743 39.681 38.000 -0.104 0.000 1.365 87 I HN 0.717 nan 8.210 nan 0.000 0.469 88 E N 4.110 124.207 120.200 -0.172 0.000 2.314 88 E HA 0.389 4.739 4.350 0.000 0.000 0.272 88 E C -2.035 174.349 176.600 -0.359 0.000 0.884 88 E CA -0.677 55.609 56.400 -0.190 0.000 0.753 88 E CB 1.848 31.468 29.700 -0.133 0.000 1.213 88 E HN 0.394 nan 8.360 nan 0.000 0.432 89 W N 3.028 124.107 121.300 -0.368 0.000 2.570 89 W HA 0.534 5.194 4.660 0.000 0.000 0.337 89 W C -0.789 175.292 176.519 -0.729 0.000 1.067 89 W CA -0.354 56.777 57.345 -0.357 0.000 1.229 89 W CB 1.034 30.355 29.460 -0.231 0.000 1.355 89 W HN 0.355 nan 8.180 nan 0.000 0.555 90 F N 1.912 121.692 119.950 -0.284 0.000 2.563 90 F HA 0.437 4.964 4.527 0.000 0.000 0.316 90 F C -0.057 175.300 175.800 -0.738 0.000 1.076 90 F CA -1.430 56.187 58.000 -0.638 0.000 0.921 90 F CB 2.025 40.339 39.000 -1.142 0.000 1.209 90 F HN 0.029 nan 8.300 nan 0.000 0.462 91 K N 2.408 122.554 120.400 -0.422 0.000 2.502 91 K HA 0.238 4.559 4.320 0.000 0.000 0.254 91 K C -1.204 175.193 176.600 -0.338 0.000 0.947 91 K CA -0.449 55.495 56.287 -0.571 0.000 0.834 91 K CB 0.895 33.062 32.500 -0.554 0.000 1.112 91 K HN 0.732 nan 8.250 nan 0.000 0.427 92 D N 3.907 124.185 120.400 -0.203 0.000 2.735 92 D HA -0.202 4.438 4.640 0.000 0.000 0.235 92 D C 0.768 177.153 176.300 0.142 0.000 1.175 92 D CA 1.751 55.796 54.000 0.075 0.000 0.683 92 D CB -1.096 39.701 40.800 -0.005 0.000 1.008 92 D HN 1.119 nan 8.370 nan 0.000 0.416 93 G N -0.705 108.285 108.800 0.316 0.000 2.302 93 G HA2 -0.362 3.598 3.960 0.000 0.000 0.263 93 G HA3 -0.362 3.598 3.960 0.000 0.000 0.263 93 G C 0.220 175.244 174.900 0.206 0.000 0.995 93 G CA 0.681 45.979 45.100 0.330 0.000 0.622 93 G HN 0.447 nan 8.290 nan 0.000 0.538 94 E N 1.617 121.880 120.200 0.105 0.000 2.266 94 E HA 0.460 4.810 4.350 0.000 0.000 0.277 94 E C -2.190 174.472 176.600 0.103 0.000 1.018 94 E CA -2.085 54.383 56.400 0.112 0.000 0.840 94 E CB 1.702 31.414 29.700 0.019 0.000 1.082 94 E HN 0.278 nan 8.360 nan 0.000 0.395 95 P HA 0.135 nan 4.420 nan 0.000 0.284 95 P C -0.385 176.744 177.300 -0.284 0.000 1.253 95 P CA -0.398 62.429 63.100 -0.454 0.000 0.800 95 P CB 0.973 32.441 31.700 -0.386 0.000 0.961 96 V N 2.904 122.628 119.914 -0.316 0.000 2.407 96 V HA 0.207 4.327 4.120 0.000 0.000 0.278 96 V C 0.994 176.996 176.094 -0.153 0.000 1.037 96 V CA -0.279 61.929 62.300 -0.152 0.000 0.900 96 V CB 0.933 32.714 31.823 -0.070 0.000 0.983 96 V HN 0.690 nan 8.190 nan 0.000 0.459 97 S N 3.371 119.002 115.700 -0.116 0.000 2.513 97 S HA 0.698 5.168 4.470 0.000 0.000 0.276 97 S C -0.030 174.497 174.600 -0.121 0.000 1.254 97 S CA -0.427 57.714 58.200 -0.098 0.000 1.053 97 S CB 1.186 64.349 63.200 -0.062 0.000 0.958 97 S HN 0.982 nan 8.310 nan 0.000 0.491 98 T N -0.433 114.056 114.554 -0.108 0.000 2.900 98 T HA 0.607 4.957 4.350 0.000 0.000 0.295 98 T C -0.723 173.938 174.700 -0.064 0.000 1.044 98 T CA -1.045 60.979 62.100 -0.127 0.000 0.995 98 T CB 0.881 69.658 68.868 -0.153 0.000 1.072 98 T HN 0.650 nan 8.240 nan 0.000 0.473 99 N N -1.008 117.665 118.700 -0.045 0.000 2.771 99 N HA -0.085 4.655 4.740 0.000 0.000 0.249 99 N C -0.243 175.265 175.510 -0.003 0.000 1.069 99 N CA 1.442 54.488 53.050 -0.007 0.000 0.688 99 N CB -1.663 36.825 38.487 0.001 0.000 0.928 99 N HN 1.321 nan 8.380 nan 0.000 0.551 100 E N -1.146 119.056 120.200 0.002 0.000 2.340 100 E HA 0.721 5.071 4.350 0.000 0.000 0.273 100 E C 0.905 177.519 176.600 0.024 0.000 0.891 100 E CA -0.099 56.305 56.400 0.007 0.000 0.757 100 E CB 0.568 30.268 29.700 -0.001 0.000 1.231 100 E HN 0.405 nan 8.360 nan 0.000 0.439 101 K N 0.238 120.651 120.400 0.022 0.000 2.127 101 K HA -0.131 4.189 4.320 0.000 0.000 0.208 101 K C 2.493 179.119 176.600 0.044 0.000 1.047 101 K CA 3.050 59.355 56.287 0.031 0.000 0.927 101 K CB -1.520 30.991 32.500 0.020 0.000 0.716 101 K HN 1.126 nan 8.250 nan 0.000 0.450 102 K N 0.775 121.196 120.400 0.035 0.000 1.973 102 K HA 0.047 4.367 4.320 0.000 0.000 0.212 102 K C 2.026 178.667 176.600 0.069 0.000 1.047 102 K CA 1.395 57.706 56.287 0.039 0.000 0.937 102 K CB -1.114 31.401 32.500 0.025 0.000 0.721 102 K HN 0.664 nan 8.250 nan 0.000 0.440 103 S N 0.447 116.186 115.700 0.066 0.000 2.593 103 S HA 0.149 4.619 4.470 0.000 0.000 0.269 103 S C 0.712 175.395 174.600 0.138 0.000 1.334 103 S CA 0.176 58.433 58.200 0.096 0.000 1.015 103 S CB 0.272 63.462 63.200 -0.016 0.000 0.912 103 S HN 0.729 nan 8.310 nan 0.000 0.541 104 H N 2.476 121.510 119.070 -0.060 0.000 2.528 104 H HA 0.435 4.991 4.556 0.000 0.000 0.282 104 H C -0.247 174.946 175.328 -0.226 0.000 1.097 104 H CA -0.551 55.426 56.048 -0.118 0.000 1.121 104 H CB -0.290 29.295 29.762 -0.296 0.000 1.590 104 H HN 0.425 nan 8.280 nan 0.000 0.553 105 R N 0.797 121.004 120.500 -0.489 0.000 2.589 105 R HA 0.646 4.986 4.340 0.000 0.000 0.293 105 R C -0.925 175.178 176.300 -0.327 0.000 0.963 105 R CA -0.994 54.707 56.100 -0.665 0.000 0.905 105 R CB 2.965 32.776 30.300 -0.815 0.000 1.144 105 R HN -0.063 nan 8.270 nan 0.000 0.459 106 V N 1.828 121.550 119.914 -0.319 0.000 2.769 106 V HA 0.302 4.423 4.120 0.000 0.000 0.312 106 V C -0.535 175.445 176.094 -0.191 0.000 1.061 106 V CA -0.859 61.391 62.300 -0.084 0.000 0.931 106 V CB 1.990 33.944 31.823 0.218 0.000 1.010 106 V HN 0.686 nan 8.190 nan 0.000 0.433 107 Q N 3.160 122.935 119.800 -0.043 0.000 2.357 107 Q HA 0.498 4.838 4.340 0.000 0.000 0.266 107 Q C -1.078 175.046 176.000 0.206 0.000 1.021 107 Q CA -0.358 55.434 55.803 -0.019 0.000 0.784 107 Q CB 1.043 29.800 28.738 0.031 0.000 1.243 107 Q HN 0.700 nan 8.270 nan 0.000 0.465 108 F N 2.070 122.024 119.950 0.006 0.000 2.490 108 F HA 0.034 4.561 4.527 0.000 0.000 0.336 108 F C 1.450 177.259 175.800 0.015 0.000 1.178 108 F CA -0.368 57.628 58.000 -0.006 0.000 1.301 108 F CB 0.774 39.758 39.000 -0.025 0.000 1.175 108 F HN 0.547 nan 8.300 nan 0.000 0.593 109 K N 0.366 120.869 120.400 0.171 0.000 2.442 109 K HA -0.159 4.161 4.320 0.000 0.000 0.198 109 K C 0.819 177.475 176.600 0.094 0.000 1.044 109 K CA 1.116 57.454 56.287 0.086 0.000 0.948 109 K CB -0.210 32.299 32.500 0.015 0.000 0.762 109 K HN 0.494 nan 8.250 nan 0.000 0.472 110 D N -1.566 118.920 120.400 0.144 0.000 2.349 110 D HA 0.078 4.718 4.640 0.000 0.000 0.214 110 D C 1.077 177.465 176.300 0.146 0.000 1.063 110 D CA 0.524 54.597 54.000 0.122 0.000 0.847 110 D CB 0.391 41.265 40.800 0.124 0.000 0.933 110 D HN 0.145 nan 8.370 nan 0.000 0.513 111 G N -0.342 108.569 108.800 0.184 0.000 2.213 111 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 111 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 111 G C 0.572 175.700 174.900 0.381 0.000 0.991 111 G CA 0.062 45.293 45.100 0.219 0.000 0.629 111 G HN 0.823 nan 8.290 nan 0.000 0.517 112 A N 0.133 123.110 122.820 0.261 0.000 2.462 112 A HA 0.647 4.967 4.320 0.000 0.000 0.243 112 A C 0.235 177.687 177.584 -0.221 0.000 1.076 112 A CA 0.515 52.623 52.037 0.118 0.000 0.773 112 A CB 0.716 19.722 19.000 0.010 0.000 1.010 112 A HN 1.568 nan 8.150 nan 0.000 0.493 113 L N 2.555 123.403 121.223 -0.625 0.000 2.275 113 L HA 0.713 5.053 4.340 0.000 0.000 0.288 113 L C -0.964 175.403 176.870 -0.837 0.000 1.046 113 L CA -0.225 53.957 54.840 -1.096 0.000 0.805 113 L CB 0.758 41.597 42.059 -2.034 0.000 1.193 113 L HN 0.563 nan 8.230 nan 0.000 0.426 114 F N 5.746 125.078 119.950 -1.029 0.000 2.518 114 F HA 0.634 5.161 4.527 0.000 0.000 0.323 114 F C -1.585 173.811 175.800 -0.674 0.000 1.129 114 F CA -1.032 56.494 58.000 -0.790 0.000 0.920 114 F CB 1.262 39.695 39.000 -0.945 0.000 1.160 114 F HN 0.307 nan 8.300 nan 0.000 0.440 115 F N 7.521 126.742 119.950 -1.216 0.000 2.375 115 F HA 0.275 4.802 4.527 0.000 0.000 0.361 115 F C 0.215 175.203 175.800 -1.352 0.000 1.117 115 F CA -0.864 56.502 58.000 -1.056 0.000 1.037 115 F CB 0.572 39.178 39.000 -0.656 0.000 1.192 115 F HN 0.552 nan 8.300 nan 0.000 0.452 116 Y N 0.437 120.178 120.300 -0.930 0.000 2.286 116 Y HA 0.285 4.835 4.550 0.000 0.000 0.293 116 Y C 1.298 177.116 175.900 -0.137 0.000 1.124 116 Y CA 0.360 58.194 58.100 -0.444 0.000 1.178 116 Y CB -0.697 37.764 38.460 0.002 0.000 1.010 116 Y HN 0.346 nan 8.280 nan 0.000 0.536 117 R N 1.118 121.348 120.500 -0.451 0.000 2.407 117 R HA 0.453 4.793 4.340 0.000 0.000 0.298 117 R C -0.444 175.744 176.300 -0.188 0.000 1.166 117 R CA -0.156 55.803 56.100 -0.235 0.000 1.006 117 R CB -0.394 29.787 30.300 -0.197 0.000 1.145 117 R HN 0.331 nan 8.270 nan 0.000 0.538 118 T N 2.657 117.123 114.554 -0.146 0.000 2.930 118 T HA 0.494 4.844 4.350 0.000 0.000 0.306 118 T C 0.289 174.915 174.700 -0.123 0.000 1.045 118 T CA 0.378 62.387 62.100 -0.152 0.000 1.134 118 T CB -0.043 68.677 68.868 -0.245 0.000 0.961 118 T HN 0.597 nan 8.240 nan 0.000 0.545 119 M N 3.682 123.225 119.600 -0.095 0.000 2.602 119 M HA 0.409 4.889 4.480 0.000 0.000 0.312 119 M C -0.619 175.623 176.300 -0.097 0.000 1.181 119 M CA -0.853 54.372 55.300 -0.126 0.000 0.910 119 M CB 2.226 34.689 32.600 -0.228 0.000 1.723 119 M HN 0.533 nan 8.290 nan 0.000 0.459 120 Q N 1.010 120.754 119.800 -0.093 0.000 3.693 120 Q HA 0.422 4.762 4.340 0.000 0.000 0.226 120 Q C -1.119 174.842 176.000 -0.066 0.000 0.757 120 Q CA -0.128 55.631 55.803 -0.073 0.000 0.891 120 Q CB 0.773 29.466 28.738 -0.074 0.000 1.561 120 Q HN 0.949 nan 8.270 nan 0.000 0.390 121 G N -0.668 108.091 108.800 -0.068 0.000 3.234 121 G HA2 0.548 4.508 3.960 0.000 0.000 0.159 121 G HA3 0.548 4.508 3.960 0.000 0.000 0.159 121 G C 0.477 175.347 174.900 -0.049 0.000 1.175 121 G CA 0.222 45.287 45.100 -0.060 0.000 0.900 121 G HN 0.290 nan 8.290 nan 0.000 0.621 122 K N -0.844 119.528 120.400 -0.046 0.000 1.984 122 K HA 0.162 4.482 4.320 0.000 0.000 0.209 122 K C 2.638 179.216 176.600 -0.036 0.000 1.046 122 K CA 2.553 58.819 56.287 -0.037 0.000 0.934 122 K CB -1.441 31.039 32.500 -0.033 0.000 0.717 122 K HN 0.818 nan 8.250 nan 0.000 0.438 123 K N 1.224 121.597 120.400 -0.045 0.000 1.991 123 K HA 0.058 4.378 4.320 0.000 0.000 0.208 123 K C 1.111 177.685 176.600 -0.044 0.000 1.038 123 K CA 1.126 57.388 56.287 -0.042 0.000 0.943 123 K CB -0.092 32.379 32.500 -0.049 0.000 0.736 123 K HN 0.544 nan 8.250 nan 0.000 0.440 124 E N 1.767 121.923 120.200 -0.073 0.000 2.081 124 E HA 0.279 4.629 4.350 0.000 0.000 0.276 124 E C -1.129 175.443 176.600 -0.046 0.000 0.950 124 E CA -0.480 55.880 56.400 -0.065 0.000 0.776 124 E CB 1.430 31.023 29.700 -0.178 0.000 1.094 124 E HN 0.443 nan 8.360 nan 0.000 0.402 125 Q N 1.934 121.731 119.800 -0.004 0.000 2.462 125 Q HA 0.216 4.556 4.340 0.000 0.000 0.247 125 Q C -0.071 175.946 176.000 0.029 0.000 1.044 125 Q CA -0.335 55.465 55.803 -0.006 0.000 0.803 125 Q CB 1.082 29.812 28.738 -0.014 0.000 1.190 125 Q HN 0.222 nan 8.270 nan 0.000 0.507 126 D N 1.646 122.065 120.400 0.031 0.000 2.224 126 D HA -0.035 4.605 4.640 0.000 0.000 0.205 126 D C 0.573 176.896 176.300 0.039 0.000 0.965 126 D CA 0.693 54.724 54.000 0.052 0.000 0.852 126 D CB 0.098 40.835 40.800 -0.105 0.000 0.947 126 D HN 0.654 nan 8.370 nan 0.000 0.494 127 G N -0.530 108.261 108.800 -0.016 0.000 2.340 127 G HA2 0.439 4.399 3.960 0.000 0.000 0.245 127 G HA3 0.439 4.399 3.960 0.000 0.000 0.245 127 G C 0.425 175.324 174.900 -0.003 0.000 1.294 127 G CA 0.481 45.579 45.100 -0.004 0.000 0.896 127 G HN 0.341 nan 8.290 nan 0.000 0.522 128 G N 0.852 109.658 108.800 0.010 0.000 2.323 128 G HA2 0.402 4.362 3.960 0.000 0.000 0.291 128 G HA3 0.402 4.362 3.960 0.000 0.000 0.291 128 G C -1.601 173.248 174.900 -0.084 0.000 1.278 128 G CA -0.760 44.275 45.100 -0.109 0.000 0.860 128 G HN 0.654 nan 8.290 nan 0.000 0.504 129 E N -0.424 119.696 120.200 -0.134 0.000 2.156 129 E HA 0.696 5.046 4.350 0.000 0.000 0.279 129 E C -1.524 175.038 176.600 -0.064 0.000 0.965 129 E CA -0.271 56.175 56.400 0.076 0.000 0.789 129 E CB 0.954 30.802 29.700 0.247 0.000 1.098 129 E HN 0.365 nan 8.360 nan 0.000 0.397 130 Y N 2.642 123.089 120.300 0.245 0.000 2.536 130 Y HA 0.686 5.236 4.550 0.000 0.000 0.347 130 Y C -0.734 175.408 175.900 0.404 0.000 1.000 130 Y CA -0.724 57.503 58.100 0.211 0.000 1.051 130 Y CB 1.455 40.052 38.460 0.228 0.000 1.259 130 Y HN 0.601 nan 8.280 nan 0.000 0.468 131 W N 0.806 122.343 121.300 0.395 0.000 3.161 131 W HA 0.632 5.292 4.660 0.000 0.000 0.314 131 W C -2.088 174.386 176.519 -0.074 0.000 1.245 131 W CA -1.802 55.615 57.345 0.119 0.000 1.191 131 W CB -0.166 29.188 29.460 -0.175 0.000 1.392 131 W HN 0.777 nan 8.180 nan 0.000 0.568 132 c N 0.555 119.008 118.600 -0.246 0.000 2.630 132 c HA 0.963 5.533 4.570 0.000 0.000 0.346 132 c C -0.471 173.574 174.090 -0.076 0.000 1.245 132 c CA -1.058 54.914 56.329 -0.595 0.000 1.804 132 c CB 1.054 42.765 42.510 -1.332 0.000 2.279 132 c HN 0.794 nan 8.230 nan 0.000 0.498 133 V N 1.293 121.163 119.914 -0.073 0.000 2.567 133 V HA 0.682 4.802 4.120 0.000 0.000 0.298 133 V C 0.283 176.366 176.094 -0.018 0.000 1.047 133 V CA -0.188 62.141 62.300 0.048 0.000 0.880 133 V CB 0.999 32.945 31.823 0.204 0.000 1.009 133 V HN 1.402 nan 8.190 nan 0.000 0.429 134 A N 3.719 126.517 122.820 -0.037 0.000 2.309 134 A HA 0.932 5.252 4.320 0.000 0.000 0.298 134 A C 0.166 177.742 177.584 -0.014 0.000 1.165 134 A CA -0.044 51.968 52.037 -0.041 0.000 0.821 134 A CB 0.926 19.894 19.000 -0.054 0.000 1.102 134 A HN 1.217 nan 8.150 nan 0.000 0.500 135 K N 1.903 122.295 120.400 -0.013 0.000 2.469 135 K HA 0.780 5.100 4.320 0.000 0.000 0.254 135 K C -0.607 175.979 176.600 -0.023 0.000 0.939 135 K CA -0.345 55.938 56.287 -0.007 0.000 0.812 135 K CB 1.628 34.136 32.500 0.013 0.000 1.301 135 K HN 1.395 nan 8.250 nan 0.000 0.433 136 N N -0.972 117.709 118.700 -0.031 0.000 3.526 136 N HA 0.241 4.981 4.740 0.000 0.000 0.328 136 N C 0.822 176.297 175.510 -0.058 0.000 1.601 136 N CA -0.331 52.686 53.050 -0.056 0.000 0.834 136 N CB 0.604 39.040 38.487 -0.084 0.000 1.983 136 N HN 0.525 nan 8.380 nan 0.000 0.579 137 R N -0.136 120.303 120.500 -0.101 0.000 2.105 137 R HA 0.017 4.357 4.340 0.000 0.000 0.239 137 R C 0.973 177.255 176.300 -0.029 0.000 1.135 137 R CA 1.920 57.970 56.100 -0.083 0.000 0.967 137 R CB -0.490 29.707 30.300 -0.173 0.000 0.861 137 R HN 0.368 nan 8.270 nan 0.000 0.442 138 V N -0.695 119.196 119.914 -0.039 0.000 2.325 138 V HA 0.254 4.374 4.120 0.000 0.000 0.229 138 V C 1.520 177.624 176.094 0.016 0.000 1.062 138 V CA 1.383 63.696 62.300 0.021 0.000 1.039 138 V CB -0.442 31.402 31.823 0.035 0.000 0.667 138 V HN 0.602 nan 8.190 nan 0.000 0.474 139 G N -0.920 107.883 108.800 0.005 0.000 3.247 139 G HA2 0.648 4.608 3.960 0.000 0.000 0.226 139 G HA3 0.648 4.608 3.960 0.000 0.000 0.226 139 G C -1.242 173.657 174.900 -0.001 0.000 1.220 139 G CA -0.131 44.973 45.100 0.006 0.000 0.875 139 G HN 0.550 nan 8.290 nan 0.000 0.606 140 Q N -2.204 117.597 119.800 0.002 0.000 2.615 140 Q HA 0.776 5.116 4.340 0.000 0.000 0.298 140 Q C -1.393 174.607 176.000 0.000 0.000 1.023 140 Q CA -1.166 54.637 55.803 0.001 0.000 0.768 140 Q CB 2.225 30.968 28.738 0.009 0.000 1.500 140 Q HN 1.271 nan 8.270 nan 0.000 0.441 141 A N 0.685 123.504 122.820 -0.001 0.000 2.520 141 A HA 0.675 4.995 4.320 0.000 0.000 0.298 141 A C -1.436 176.153 177.584 0.009 0.000 1.051 141 A CA -0.598 51.439 52.037 -0.001 0.000 0.690 141 A CB 2.149 21.140 19.000 -0.015 0.000 1.281 141 A HN 0.435 nan 8.150 nan 0.000 0.402 142 V N 1.934 121.863 119.914 0.025 0.000 2.628 142 V HA 0.647 4.767 4.120 0.000 0.000 0.306 142 V C 0.632 176.785 176.094 0.097 0.000 1.045 142 V CA -0.221 62.114 62.300 0.058 0.000 0.905 142 V CB 2.014 33.850 31.823 0.023 0.000 0.997 142 V HN 1.173 nan 8.190 nan 0.000 0.436 143 S N 3.711 119.497 115.700 0.145 0.000 2.610 143 S HA 0.757 5.227 4.470 0.000 0.000 0.273 143 S C 0.427 175.266 174.600 0.399 0.000 1.274 143 S CA -0.289 58.077 58.200 0.277 0.000 1.023 143 S CB 1.120 64.413 63.200 0.155 0.000 0.962 143 S HN 1.182 nan 8.310 nan 0.000 0.523 144 R N 0.846 121.662 120.500 0.528 0.000 2.861 144 R HA 0.229 4.569 4.340 0.000 0.000 0.268 144 R C -0.075 176.466 176.300 0.401 0.000 1.027 144 R CA 0.401 56.633 56.100 0.220 0.000 1.163 144 R CB -1.080 29.179 30.300 -0.068 0.000 1.060 144 R HN 0.890 nan 8.270 nan 0.000 0.483 145 H N -0.863 118.264 119.070 0.096 0.000 2.551 145 H HA 0.664 5.220 4.556 0.000 0.000 0.358 145 H C 0.086 175.563 175.328 0.247 0.000 1.151 145 H CA 0.162 56.348 56.048 0.229 0.000 1.374 145 H CB 1.607 31.441 29.762 0.119 0.000 1.473 145 H HN 0.996 nan 8.280 nan 0.000 0.574 146 A N 1.085 124.161 122.820 0.427 0.000 2.454 146 A HA 0.627 4.947 4.320 0.000 0.000 0.302 146 A C -0.730 177.048 177.584 0.324 0.000 1.079 146 A CA -0.605 51.628 52.037 0.327 0.000 0.731 146 A CB 1.130 20.325 19.000 0.326 0.000 1.299 146 A HN 0.716 nan 8.150 nan 0.000 0.413 147 S N 0.837 116.676 115.700 0.232 0.000 2.478 147 S HA 0.646 5.116 4.470 0.000 0.000 0.312 147 S C -0.882 173.814 174.600 0.159 0.000 1.094 147 S CA -0.558 57.764 58.200 0.202 0.000 1.081 147 S CB 1.144 64.427 63.200 0.139 0.000 1.007 147 S HN 1.260 nan 8.310 nan 0.000 0.475 148 L N 2.715 124.053 121.223 0.192 0.000 2.296 148 L HA 0.564 4.904 4.340 0.000 0.000 0.286 148 L C -0.382 176.505 176.870 0.029 0.000 1.023 148 L CA -0.104 54.783 54.840 0.078 0.000 0.812 148 L CB 1.498 43.580 42.059 0.038 0.000 1.223 148 L HN 0.938 nan 8.230 nan 0.000 0.421 149 Q N 5.307 125.093 119.800 -0.024 0.000 2.325 149 Q HA 0.419 4.759 4.340 0.000 0.000 0.270 149 Q C -1.539 174.417 176.000 -0.073 0.000 1.020 149 Q CA -0.823 54.959 55.803 -0.034 0.000 0.785 149 Q CB 1.606 30.335 28.738 -0.015 0.000 1.259 149 Q HN 0.594 nan 8.270 nan 0.000 0.452 150 I N 3.370 123.889 120.570 -0.085 0.000 2.297 150 I HA 0.336 4.506 4.170 0.000 0.000 0.291 150 I C 0.513 176.587 176.117 -0.073 0.000 1.033 150 I CA -0.356 60.882 61.300 -0.102 0.000 1.253 150 I CB 0.294 38.220 38.000 -0.122 0.000 1.396 150 I HN 0.625 nan 8.210 nan 0.000 0.476 151 A N 7.085 129.866 122.820 -0.066 0.000 2.407 151 A HA 0.626 4.946 4.320 0.000 0.000 0.248 151 A C 0.080 177.628 177.584 -0.060 0.000 1.082 151 A CA -0.201 51.803 52.037 -0.055 0.000 0.785 151 A CB 0.720 19.691 19.000 -0.049 0.000 1.020 151 A HN 0.803 nan 8.150 nan 0.000 0.489 152 V N -0.374 119.505 119.914 -0.058 0.000 3.120 152 V HA 0.814 4.935 4.120 0.000 0.000 0.303 152 V C -1.336 174.716 176.094 -0.070 0.000 1.238 152 V CA -0.834 61.428 62.300 -0.064 0.000 1.008 152 V CB 1.738 33.524 31.823 -0.063 0.000 1.064 152 V HN 1.348 nan 8.190 nan 0.000 0.434 153 L N 2.629 123.804 121.223 -0.080 0.000 2.595 153 L HA 0.684 5.024 4.340 0.000 0.000 0.259 153 L C -0.217 176.582 176.870 -0.117 0.000 1.033 153 L CA -0.299 54.481 54.840 -0.101 0.000 0.901 153 L CB 1.160 43.157 42.059 -0.104 0.000 1.151 153 L HN 1.070 nan 8.230 nan 0.000 0.453 154 R N 1.841 122.269 120.500 -0.120 0.000 2.767 154 R HA 0.252 4.592 4.340 0.000 0.000 0.264 154 R C 1.038 177.241 176.300 -0.161 0.000 0.987 154 R CA 1.849 57.876 56.100 -0.122 0.000 1.114 154 R CB 0.373 30.604 30.300 -0.115 0.000 0.976 154 R HN 0.748 nan 8.270 nan 0.000 0.437 155 D N 2.224 122.544 120.400 -0.133 0.000 2.392 155 D HA 0.051 4.691 4.640 0.000 0.000 0.206 155 D C -0.496 175.717 176.300 -0.145 0.000 1.046 155 D CA 0.349 54.264 54.000 -0.141 0.000 0.865 155 D CB -0.001 40.748 40.800 -0.086 0.000 0.969 155 D HN 0.621 nan 8.370 nan 0.000 0.509 156 D N -0.067 120.263 120.400 -0.116 0.000 2.396 156 D HA 0.295 4.935 4.640 0.000 0.000 0.225 156 D C -0.734 175.537 176.300 -0.050 0.000 1.121 156 D CA -0.367 53.600 54.000 -0.054 0.000 0.853 156 D CB 0.910 41.698 40.800 -0.019 0.000 1.043 156 D HN 0.278 nan 8.370 nan 0.000 0.500 157 F N 1.341 121.267 119.950 -0.039 0.000 2.563 157 F HA -0.001 4.526 4.527 0.000 0.000 0.363 157 F C 2.217 177.999 175.800 -0.029 0.000 1.123 157 F CA 0.119 58.093 58.000 -0.044 0.000 1.307 157 F CB 0.821 39.787 39.000 -0.056 0.000 1.115 157 F HN 0.407 nan 8.300 nan 0.000 0.592 158 R N 2.482 123.118 120.500 0.227 0.000 2.082 158 R HA 0.083 4.423 4.340 0.000 0.000 0.228 158 R C 0.156 176.519 176.300 0.105 0.000 1.140 158 R CA 1.810 57.982 56.100 0.121 0.000 0.920 158 R CB -1.029 29.328 30.300 0.095 0.000 0.828 158 R HN 0.414 nan 8.270 nan 0.000 0.430 159 V N 0.228 120.201 119.914 0.097 0.000 2.680 159 V HA 0.504 4.624 4.120 0.000 0.000 0.309 159 V C -1.026 175.048 176.094 -0.033 0.000 1.052 159 V CA -0.876 61.448 62.300 0.041 0.000 0.908 159 V CB 1.831 33.676 31.823 0.036 0.000 1.001 159 V HN 0.685 nan 8.190 nan 0.000 0.431 160 E N 4.789 124.958 120.200 -0.051 0.000 2.238 160 E HA 0.538 4.888 4.350 0.000 0.000 0.267 160 E C -2.686 173.886 176.600 -0.047 0.000 0.887 160 E CA -2.146 54.168 56.400 -0.145 0.000 0.769 160 E CB 2.585 32.213 29.700 -0.121 0.000 1.187 160 E HN 0.491 nan 8.360 nan 0.000 0.416 161 P HA 0.133 nan 4.420 nan 0.000 0.268 161 P C -1.264 176.081 177.300 0.076 0.000 1.204 161 P CA -0.037 63.124 63.100 0.102 0.000 0.768 161 P CB 0.802 32.672 31.700 0.282 0.000 0.842 162 K N 2.476 122.917 120.400 0.070 0.000 2.259 162 K HA 0.285 4.605 4.320 0.000 0.000 0.249 162 K C -0.050 176.590 176.600 0.067 0.000 0.942 162 K CA -0.757 55.566 56.287 0.060 0.000 0.816 162 K CB 0.424 32.948 32.500 0.039 0.000 1.155 162 K HN 0.477 nan 8.250 nan 0.000 0.428 163 D N 1.995 122.436 120.400 0.069 0.000 2.730 163 D HA 0.018 4.658 4.640 0.000 0.000 0.225 163 D C -0.359 175.968 176.300 0.046 0.000 1.107 163 D CA 1.164 55.203 54.000 0.065 0.000 0.837 163 D CB 0.484 41.314 40.800 0.050 0.000 1.171 163 D HN 0.489 nan 8.370 nan 0.000 0.498 164 T N 1.024 115.605 114.554 0.046 0.000 2.921 164 T HA 0.581 4.931 4.350 0.000 0.000 0.297 164 T C 0.424 175.136 174.700 0.019 0.000 1.013 164 T CA -0.778 61.336 62.100 0.023 0.000 0.990 164 T CB 1.533 70.403 68.868 0.004 0.000 1.023 164 T HN 0.428 nan 8.240 nan 0.000 0.447 165 R N 2.034 122.540 120.500 0.010 0.000 2.937 165 R HA 0.744 5.084 4.340 0.000 0.000 0.264 165 R C -0.123 176.176 176.300 -0.002 0.000 1.334 165 R CA -0.616 55.488 56.100 0.007 0.000 1.516 165 R CB 0.015 30.320 30.300 0.007 0.000 1.187 165 R HN 0.624 nan 8.270 nan 0.000 0.609 166 V N 0.863 120.773 119.914 -0.007 0.000 3.036 166 V HA 0.838 4.958 4.120 0.000 0.000 0.308 166 V C 0.562 176.649 176.094 -0.012 0.000 1.070 166 V CA -0.297 61.994 62.300 -0.015 0.000 1.056 166 V CB 1.770 33.575 31.823 -0.030 0.000 1.084 166 V HN 0.941 nan 8.190 nan 0.000 0.471 167 A N 3.959 126.771 122.820 -0.014 0.000 2.301 167 A HA 0.694 5.014 4.320 0.000 0.000 0.298 167 A C 0.430 178.007 177.584 -0.013 0.000 1.185 167 A CA 0.054 52.084 52.037 -0.011 0.000 0.830 167 A CB 0.238 19.232 19.000 -0.011 0.000 1.112 167 A HN 1.575 nan 8.150 nan 0.000 0.508 168 K N 1.040 121.434 120.400 -0.009 0.000 2.600 168 K HA 0.359 4.679 4.320 0.000 0.000 0.280 168 K C 1.637 178.230 176.600 -0.012 0.000 0.971 168 K CA 1.009 57.291 56.287 -0.009 0.000 1.053 168 K CB -0.946 31.550 32.500 -0.006 0.000 0.856 168 K HN 2.636 nan 8.250 nan 0.000 0.495 169 G N -0.697 108.095 108.800 -0.014 0.000 2.205 169 G HA2 -0.093 3.867 3.960 0.000 0.000 0.269 169 G HA3 -0.093 3.867 3.960 0.000 0.000 0.269 169 G C 0.616 175.504 174.900 -0.020 0.000 0.977 169 G CA 1.695 46.785 45.100 -0.015 0.000 0.652 169 G HN 1.898 nan 8.290 nan 0.000 0.539 170 E N -0.668 119.519 120.200 -0.022 0.000 3.099 170 E HA 0.765 5.115 4.350 0.000 0.000 0.259 170 E C 0.448 177.027 176.600 -0.036 0.000 1.274 170 E CA 0.421 56.806 56.400 -0.026 0.000 1.111 170 E CB 0.144 29.830 29.700 -0.023 0.000 1.327 170 E HN 0.922 nan 8.360 nan 0.000 0.652 171 T N -0.999 113.531 114.554 -0.039 0.000 2.837 171 T HA 0.602 4.952 4.350 0.000 0.000 0.285 171 T C -0.769 173.893 174.700 -0.062 0.000 0.984 171 T CA 0.354 62.422 62.100 -0.052 0.000 1.049 171 T CB 0.385 69.225 68.868 -0.047 0.000 0.947 171 T HN 1.103 nan 8.240 nan 0.000 0.472 172 A N 4.451 127.218 122.820 -0.089 0.000 2.374 172 A HA 0.769 5.089 4.320 0.000 0.000 0.305 172 A C -1.418 176.076 177.584 -0.149 0.000 1.053 172 A CA -0.711 51.260 52.037 -0.109 0.000 0.726 172 A CB 1.388 20.314 19.000 -0.123 0.000 1.229 172 A HN 0.753 nan 8.150 nan 0.000 0.431 173 L N 3.031 124.176 121.223 -0.130 0.000 2.343 173 L HA 0.606 4.946 4.340 0.000 0.000 0.278 173 L C -1.270 175.514 176.870 -0.144 0.000 0.996 173 L CA -0.239 54.517 54.840 -0.141 0.000 0.831 173 L CB 1.209 43.218 42.059 -0.083 0.000 1.232 173 L HN 0.638 nan 8.230 nan 0.000 0.413 174 L N 4.606 125.689 121.223 -0.233 0.000 2.264 174 L HA 0.449 4.789 4.340 0.000 0.000 0.289 174 L C 0.214 177.091 176.870 0.012 0.000 1.044 174 L CA -0.382 54.349 54.840 -0.182 0.000 0.807 174 L CB 1.170 42.919 42.059 -0.517 0.000 1.192 174 L HN 0.567 nan 8.230 nan 0.000 0.425 175 E N 2.440 122.697 120.200 0.095 0.000 2.194 175 E HA 0.212 4.562 4.350 0.000 0.000 0.284 175 E C -1.178 175.524 176.600 0.169 0.000 1.035 175 E CA -0.220 56.253 56.400 0.123 0.000 0.836 175 E CB 1.545 31.280 29.700 0.059 0.000 1.070 175 E HN 0.507 nan 8.360 nan 0.000 0.401 176 c N 3.499 122.205 118.600 0.177 0.000 2.442 176 c HA 0.618 5.188 4.570 0.000 0.000 0.335 176 c C 0.073 174.180 174.090 0.027 0.000 1.134 176 c CA -0.341 55.991 56.329 0.006 0.000 1.344 176 c CB -0.146 42.300 42.510 -0.107 0.000 1.956 176 c HN 0.808 nan 8.230 nan 0.000 0.438 177 G N 7.488 116.308 108.800 0.032 0.000 2.716 177 G HA2 0.545 4.505 3.960 0.000 0.000 0.333 177 G HA3 0.545 4.505 3.960 0.000 0.000 0.333 177 G C -2.585 172.483 174.900 0.280 0.000 1.168 177 G CA -0.877 44.294 45.100 0.118 0.000 1.064 177 G HN 0.674 nan 8.290 nan 0.000 0.479 178 P HA 0.125 nan 4.420 nan 0.000 0.267 178 P C -2.493 174.845 177.300 0.064 0.000 1.200 178 P CA -0.922 62.357 63.100 0.298 0.000 0.772 178 P CB 1.181 32.962 31.700 0.135 0.000 0.855 179 P HA 0.111 nan 4.420 nan 0.000 0.275 179 P C 0.068 177.295 177.300 -0.123 0.000 1.228 179 P CA 0.014 63.005 63.100 -0.182 0.000 0.786 179 P CB 0.187 31.672 31.700 -0.357 0.000 0.927 180 K N 1.023 121.377 120.400 -0.077 0.000 2.414 180 K HA 0.509 4.829 4.320 0.000 0.000 0.272 180 K C 0.673 177.228 176.600 -0.075 0.000 0.993 180 K CA 0.491 56.743 56.287 -0.058 0.000 0.964 180 K CB -0.458 32.018 32.500 -0.040 0.000 0.925 180 K HN 0.905 nan 8.250 nan 0.000 0.487 181 G N -0.596 108.167 108.800 -0.061 0.000 2.601 181 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 181 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 181 G C -1.992 172.880 174.900 -0.048 0.000 1.456 181 G CA -0.322 44.739 45.100 -0.064 0.000 0.804 181 G HN 1.016 nan 8.290 nan 0.000 0.499 182 I N 0.770 121.312 120.570 -0.047 0.000 2.649 182 I HA 0.532 4.702 4.170 0.000 0.000 0.289 182 I C -2.532 173.562 176.117 -0.037 0.000 1.222 182 I CA -2.240 59.038 61.300 -0.036 0.000 1.046 182 I CB 2.675 40.655 38.000 -0.032 0.000 1.272 182 I HN 0.265 nan 8.210 nan 0.000 0.425 183 P HA 0.006 nan 4.420 nan 0.000 0.267 183 P C -0.727 176.558 177.300 -0.026 0.000 1.195 183 P CA -0.066 63.020 63.100 -0.023 0.000 0.773 183 P CB 0.392 32.081 31.700 -0.018 0.000 0.837 184 E N 3.362 123.551 120.200 -0.019 0.000 2.694 184 E HA -0.045 4.305 4.350 0.000 0.000 0.250 184 E C -1.730 174.857 176.600 -0.021 0.000 0.963 184 E CA -0.637 55.752 56.400 -0.018 0.000 0.949 184 E CB -0.310 29.385 29.700 -0.009 0.000 0.911 184 E HN 0.332 nan 8.360 nan 0.000 0.500 185 P HA 0.081 nan 4.420 nan 0.000 0.274 185 P C -0.486 176.803 177.300 -0.019 0.000 1.256 185 P CA -0.294 62.785 63.100 -0.035 0.000 0.795 185 P CB 0.647 32.311 31.700 -0.060 0.000 1.038 186 T N -1.608 112.936 114.554 -0.017 0.000 2.863 186 T HA 0.589 4.939 4.350 0.000 0.000 0.285 186 T C -0.483 174.214 174.700 -0.005 0.000 1.009 186 T CA -0.840 61.258 62.100 -0.003 0.000 0.989 186 T CB 1.156 70.025 68.868 0.002 0.000 1.004 186 T HN 0.239 nan 8.240 nan 0.000 0.455 187 L N 3.262 124.487 121.223 0.003 0.000 2.334 187 L HA 0.848 5.188 4.340 0.000 0.000 0.275 187 L C -0.688 176.173 176.870 -0.015 0.000 1.036 187 L CA -0.992 53.833 54.840 -0.025 0.000 0.807 187 L CB 1.194 43.236 42.059 -0.029 0.000 1.231 187 L HN 0.893 nan 8.230 nan 0.000 0.438 188 I N -0.631 119.895 120.570 -0.074 0.000 2.827 188 I HA 0.506 4.676 4.170 0.000 0.000 0.298 188 I C -1.824 174.254 176.117 -0.065 0.000 1.235 188 I CA -0.655 60.651 61.300 0.009 0.000 1.021 188 I CB 1.820 39.836 38.000 0.028 0.000 1.259 188 I HN 0.569 nan 8.210 nan 0.000 0.427 189 W N 5.193 126.525 121.300 0.054 0.000 2.512 189 W HA 0.769 5.429 4.660 0.000 0.000 0.335 189 W C -0.508 176.075 176.519 0.108 0.000 1.088 189 W CA -0.458 56.935 57.345 0.080 0.000 1.236 189 W CB 1.689 31.207 29.460 0.097 0.000 1.307 189 W HN 0.271 nan 8.180 nan 0.000 0.567 190 I N 2.701 123.524 120.570 0.422 0.000 2.545 190 I HA 0.559 4.730 4.170 0.000 0.000 0.292 190 I C -0.170 176.168 176.117 0.369 0.000 1.040 190 I CA -1.204 60.280 61.300 0.306 0.000 1.068 190 I CB 1.459 39.564 38.000 0.174 0.000 1.251 190 I HN 0.352 nan 8.210 nan 0.000 0.424 191 K N 3.039 123.558 120.400 0.198 0.000 2.345 191 K HA 0.348 4.668 4.320 0.000 0.000 0.255 191 K C -0.205 176.369 176.600 -0.043 0.000 0.934 191 K CA -0.672 55.581 56.287 -0.055 0.000 0.801 191 K CB 0.688 33.086 32.500 -0.169 0.000 1.137 191 K HN 0.740 nan 8.250 nan 0.000 0.424 192 D N 2.094 122.399 120.400 -0.159 0.000 2.859 192 D HA -0.256 4.384 4.640 0.000 0.000 0.215 192 D C 1.170 177.444 176.300 -0.043 0.000 1.253 192 D CA 2.442 56.335 54.000 -0.177 0.000 0.673 192 D CB -1.126 39.560 40.800 -0.190 0.000 0.941 192 D HN 1.604 nan 8.370 nan 0.000 0.394 193 G N -2.031 106.813 108.800 0.075 0.000 3.079 193 G HA2 -0.346 3.614 3.960 0.000 0.000 0.214 193 G HA3 -0.346 3.614 3.960 0.000 0.000 0.214 193 G C 0.407 175.361 174.900 0.091 0.000 1.335 193 G CA 0.104 45.261 45.100 0.094 0.000 0.822 193 G HN 0.547 nan 8.290 nan 0.000 0.545 194 V N 4.422 124.375 119.914 0.064 0.000 2.863 194 V HA 0.561 4.681 4.120 0.000 0.000 0.307 194 V C -1.511 174.637 176.094 0.089 0.000 1.061 194 V CA -1.063 61.275 62.300 0.063 0.000 1.024 194 V CB 1.503 33.351 31.823 0.042 0.000 1.049 194 V HN 0.429 nan 8.190 nan 0.000 0.471 195 P HA 0.098 nan 4.420 nan 0.000 0.275 195 P C 0.783 178.156 177.300 0.121 0.000 1.227 195 P CA -0.258 62.907 63.100 0.109 0.000 0.781 195 P CB 1.100 32.849 31.700 0.082 0.000 0.906 196 L N 2.356 123.682 121.223 0.171 0.000 1.978 196 L HA -0.193 4.147 4.340 0.000 0.000 0.218 196 L C 1.284 178.222 176.870 0.114 0.000 1.075 196 L CA 2.865 57.807 54.840 0.170 0.000 0.767 196 L CB -1.586 40.612 42.059 0.231 0.000 0.890 196 L HN 0.501 nan 8.230 nan 0.000 0.434 211 R N 0.387 120.834 120.500 -0.088 0.000 2.510 211 R HA 0.802 5.142 4.340 0.000 0.000 0.287 211 R C -0.930 175.331 176.300 -0.064 0.000 1.084 211 R CA -0.361 55.706 56.100 -0.055 0.000 0.934 211 R CB 0.663 30.942 30.300 -0.035 0.000 1.201 211 R HN 0.370 nan 8.270 nan 0.000 0.431 212 I N 1.408 121.963 120.570 -0.024 0.000 3.004 212 I HA 0.662 4.832 4.170 0.000 0.000 0.287 212 I C 0.462 176.597 176.117 0.031 0.000 1.144 212 I CA -0.430 60.881 61.300 0.017 0.000 1.353 212 I CB 1.447 39.524 38.000 0.129 0.000 1.417 212 I HN 0.505 nan 8.210 nan 0.000 0.602 213 V N 1.992 121.936 119.914 0.051 0.000 3.285 213 V HA 0.188 4.308 4.120 0.000 0.000 0.293 213 V C -1.248 174.879 176.094 0.055 0.000 1.563 213 V CA -0.392 61.932 62.300 0.040 0.000 1.058 213 V CB 2.066 33.896 31.823 0.012 0.000 1.142 213 V HN 0.897 nan 8.190 nan 0.000 0.470 214 D N 1.671 122.096 120.400 0.040 0.000 2.882 214 D HA -0.158 4.482 4.640 0.000 0.000 0.229 214 D C 0.821 177.154 176.300 0.055 0.000 1.167 214 D CA 2.241 56.266 54.000 0.042 0.000 0.759 214 D CB -1.342 39.481 40.800 0.039 0.000 1.088 214 D HN 1.890 nan 8.370 nan 0.000 0.425 215 G N -1.373 107.463 108.800 0.060 0.000 2.371 215 G HA2 0.085 4.045 3.960 0.000 0.000 0.299 215 G HA3 0.085 4.045 3.960 0.000 0.000 0.299 215 G C 1.093 176.044 174.900 0.086 0.000 1.014 215 G CA 1.139 46.278 45.100 0.065 0.000 1.097 215 G HN 1.365 nan 8.290 nan 0.000 0.512 216 G N -0.336 108.542 108.800 0.129 0.000 4.386 216 G HA2 -0.115 3.845 3.960 0.000 0.000 0.185 216 G HA3 -0.115 3.845 3.960 0.000 0.000 0.185 216 G C 0.234 175.334 174.900 0.333 0.000 1.725 216 G CA 0.134 45.338 45.100 0.172 0.000 0.941 216 G HN 0.691 nan 8.290 nan 0.000 0.315 217 N N 1.414 120.249 118.700 0.225 0.000 2.357 217 N HA 0.226 4.966 4.740 0.000 0.000 0.257 217 N C -0.609 174.961 175.510 0.100 0.000 1.250 217 N CA 0.312 53.478 53.050 0.194 0.000 0.862 217 N CB 1.777 40.308 38.487 0.075 0.000 1.066 217 N HN 0.361 nan 8.380 nan 0.000 0.468 218 L N 3.398 124.536 121.223 -0.141 0.000 2.275 218 L HA 0.376 4.716 4.340 0.000 0.000 0.288 218 L C -0.806 175.835 176.870 -0.382 0.000 1.046 218 L CA -0.645 53.883 54.840 -0.519 0.000 0.805 218 L CB 0.932 42.117 42.059 -1.457 0.000 1.193 218 L HN 0.383 nan 8.230 nan 0.000 0.426 219 L N 6.902 127.966 121.223 -0.265 0.000 2.295 219 L HA 0.609 4.949 4.340 0.000 0.000 0.285 219 L C -0.933 175.810 176.870 -0.212 0.000 1.035 219 L CA 0.094 54.816 54.840 -0.197 0.000 0.806 219 L CB 1.043 43.034 42.059 -0.115 0.000 1.214 219 L HN 0.569 nan 8.230 nan 0.000 0.426 220 I N 4.953 125.405 120.570 -0.198 0.000 2.563 220 I HA 0.249 4.419 4.170 0.000 0.000 0.276 220 I C -0.335 175.715 176.117 -0.111 0.000 1.074 220 I CA -0.381 60.817 61.300 -0.171 0.000 1.124 220 I CB 1.245 39.111 38.000 -0.223 0.000 1.225 220 I HN 0.689 nan 8.210 nan 0.000 0.482 221 S N 4.790 120.440 115.700 -0.083 0.000 2.537 221 S HA 0.403 4.873 4.470 0.000 0.000 0.275 221 S C 0.235 174.807 174.600 -0.047 0.000 1.272 221 S CA -0.630 57.534 58.200 -0.059 0.000 1.050 221 S CB 0.944 64.115 63.200 -0.048 0.000 0.961 221 S HN 0.664 nan 8.310 nan 0.000 0.496 222 N N -0.845 117.832 118.700 -0.038 0.000 2.522 222 N HA -0.156 4.584 4.740 0.000 0.000 0.281 222 N C -0.304 175.188 175.510 -0.029 0.000 1.267 222 N CA 0.798 53.831 53.050 -0.029 0.000 0.675 222 N CB -1.482 36.990 38.487 -0.024 0.000 0.890 222 N HN 1.112 nan 8.380 nan 0.000 0.542 223 V N 1.286 121.183 119.914 -0.028 0.000 2.390 223 V HA 0.102 4.222 4.120 0.000 0.000 0.260 223 V C 1.226 177.314 176.094 -0.011 0.000 1.043 223 V CA 0.511 62.797 62.300 -0.023 0.000 1.047 223 V CB 0.286 32.095 31.823 -0.023 0.000 1.066 223 V HN 0.300 nan 8.190 nan 0.000 0.481 224 E N 6.620 126.816 120.200 -0.006 0.000 2.421 224 E HA 0.226 4.576 4.350 0.000 0.000 0.253 224 E C -1.247 175.356 176.600 0.005 0.000 1.277 224 E CA -0.815 55.584 56.400 -0.001 0.000 0.968 224 E CB 1.041 30.742 29.700 0.001 0.000 1.040 224 E HN 0.651 nan 8.360 nan 0.000 0.512 225 P HA 0.000 nan 4.420 nan 0.000 0.236 225 P C 1.408 178.712 177.300 0.008 0.000 1.177 225 P CA 0.762 63.864 63.100 0.004 0.000 0.773 225 P CB 0.021 31.721 31.700 0.000 0.000 0.878 226 I N 0.774 121.351 120.570 0.013 0.000 2.400 226 I HA -0.062 4.109 4.170 0.000 0.000 0.248 226 I C 2.360 178.502 176.117 0.042 0.000 1.109 226 I CA 2.073 63.384 61.300 0.018 0.000 1.425 226 I CB -2.054 35.957 38.000 0.019 0.000 1.094 226 I HN 0.144 nan 8.210 nan 0.000 0.425 227 D N 0.536 120.969 120.400 0.055 0.000 2.421 227 D HA -0.140 4.500 4.640 0.000 0.000 0.223 227 D C 1.112 177.508 176.300 0.161 0.000 0.979 227 D CA 1.056 55.119 54.000 0.106 0.000 0.959 227 D CB -0.510 40.314 40.800 0.040 0.000 0.874 227 D HN 0.860 nan 8.370 nan 0.000 0.513 228 E N -1.365 118.886 120.200 0.085 0.000 2.277 228 E HA 0.526 4.876 4.350 0.000 0.000 0.274 228 E C 0.526 177.123 176.600 -0.005 0.000 1.022 228 E CA 0.074 56.516 56.400 0.070 0.000 0.853 228 E CB 1.285 31.000 29.700 0.025 0.000 1.086 228 E HN 0.463 nan 8.360 nan 0.000 0.397 229 G N 2.653 111.427 108.800 -0.042 0.000 2.339 229 G HA2 -0.070 3.890 3.960 0.000 0.000 0.275 229 G HA3 -0.070 3.890 3.960 0.000 0.000 0.275 229 G C -1.428 173.299 174.900 -0.287 0.000 1.323 229 G CA -0.922 44.057 45.100 -0.202 0.000 0.927 229 G HN 0.547 nan 8.290 nan 0.000 0.486 230 N N 0.222 118.678 118.700 -0.407 0.000 2.426 230 N HA 0.589 5.329 4.740 0.000 0.000 0.275 230 N C -1.447 173.865 175.510 -0.329 0.000 1.019 230 N CA 0.089 52.934 53.050 -0.342 0.000 0.941 230 N CB 1.357 39.503 38.487 -0.567 0.000 1.123 230 N HN 0.382 nan 8.380 nan 0.000 0.486 231 Y N 0.615 121.092 120.300 0.295 0.000 2.429 231 Y HA 0.439 4.989 4.550 0.000 0.000 0.342 231 Y C 0.511 176.759 175.900 0.581 0.000 1.004 231 Y CA -0.630 57.740 58.100 0.450 0.000 1.075 231 Y CB 2.048 40.673 38.460 0.275 0.000 1.214 231 Y HN 0.251 nan 8.280 nan 0.000 0.455 232 K N 2.294 123.070 120.400 0.628 0.000 2.546 232 K HA 0.701 5.021 4.320 0.000 0.000 0.264 232 K C -1.645 174.789 176.600 -0.277 0.000 0.937 232 K CA -0.574 55.726 56.287 0.022 0.000 0.833 232 K CB 1.639 33.791 32.500 -0.581 0.000 1.378 232 K HN 0.904 nan 8.250 nan 0.000 0.432 233 c N 1.870 119.999 118.600 -0.785 0.000 2.529 233 c HA 0.837 5.407 4.570 0.000 0.000 0.329 233 c C -0.232 173.578 174.090 -0.467 0.000 1.194 233 c CA -0.965 54.752 56.329 -1.020 0.000 1.779 233 c CB -0.103 41.359 42.510 -1.747 0.000 2.322 233 c HN 0.694 nan 8.230 nan 0.000 0.500 234 I N 2.042 122.453 120.570 -0.266 0.000 2.478 234 I HA 0.569 4.739 4.170 0.000 0.000 0.287 234 I C 0.321 176.446 176.117 0.014 0.000 1.042 234 I CA -0.419 60.863 61.300 -0.029 0.000 1.067 234 I CB 1.646 39.611 38.000 -0.058 0.000 1.233 234 I HN 0.993 nan 8.210 nan 0.000 0.431 235 A N 5.968 128.837 122.820 0.082 0.000 2.310 235 A HA 0.750 5.070 4.320 0.000 0.000 0.299 235 A C -0.588 176.957 177.584 -0.066 0.000 1.147 235 A CA -0.286 51.737 52.037 -0.024 0.000 0.818 235 A CB 1.450 20.372 19.000 -0.130 0.000 1.096 235 A HN 0.768 nan 8.150 nan 0.000 0.495 236 Q N 1.192 120.960 119.800 -0.054 0.000 2.353 236 Q HA 0.478 4.818 4.340 0.000 0.000 0.275 236 Q C -1.504 174.470 176.000 -0.043 0.000 1.029 236 Q CA -0.665 55.108 55.803 -0.051 0.000 0.848 236 Q CB 1.747 30.465 28.738 -0.033 0.000 1.390 236 Q HN 1.016 nan 8.270 nan 0.000 0.401 237 N N 2.017 120.690 118.700 -0.046 0.000 3.439 237 N HA 0.260 5.000 4.740 0.000 0.000 0.313 237 N C 0.166 175.655 175.510 -0.035 0.000 1.598 237 N CA -0.676 52.351 53.050 -0.038 0.000 0.830 237 N CB 0.048 38.509 38.487 -0.043 0.000 1.849 237 N HN 0.601 nan 8.380 nan 0.000 0.598 238 L N 0.009 121.214 121.223 -0.031 0.000 2.081 238 L HA -0.158 4.182 4.340 0.000 0.000 0.212 238 L C 2.098 178.948 176.870 -0.033 0.000 1.080 238 L CA 1.366 56.189 54.840 -0.028 0.000 0.754 238 L CB -0.664 41.379 42.059 -0.026 0.000 0.893 238 L HN 0.370 nan 8.230 nan 0.000 0.433 239 V N -0.680 119.208 119.914 -0.042 0.000 2.233 239 V HA -0.102 4.018 4.120 0.000 0.000 0.247 239 V C 1.300 177.368 176.094 -0.044 0.000 1.050 239 V CA 1.861 64.133 62.300 -0.046 0.000 1.010 239 V CB -0.864 30.925 31.823 -0.057 0.000 0.637 239 V HN 0.658 nan 8.190 nan 0.000 0.444 240 G N -1.260 107.510 108.800 -0.050 0.000 2.393 240 G HA2 0.474 4.434 3.960 0.000 0.000 0.264 240 G HA3 0.474 4.434 3.960 0.000 0.000 0.264 240 G C -0.730 174.136 174.900 -0.057 0.000 1.221 240 G CA 0.233 45.304 45.100 -0.047 0.000 0.912 240 G HN 0.488 nan 8.290 nan 0.000 0.483 241 T N -1.258 113.260 114.554 -0.059 0.000 2.893 241 T HA 0.807 5.157 4.350 0.000 0.000 0.291 241 T C -0.958 173.689 174.700 -0.088 0.000 1.028 241 T CA -0.873 61.187 62.100 -0.066 0.000 0.995 241 T CB 2.424 71.266 68.868 -0.042 0.000 1.051 241 T HN 0.545 nan 8.240 nan 0.000 0.470 242 R N 1.893 122.323 120.500 -0.116 0.000 2.480 242 R HA 0.460 4.800 4.340 0.000 0.000 0.306 242 R C -0.853 175.482 176.300 0.058 0.000 0.958 242 R CA -0.514 55.490 56.100 -0.160 0.000 0.861 242 R CB 1.956 31.958 30.300 -0.496 0.000 1.171 242 R HN 0.789 nan 8.270 nan 0.000 0.445 243 E N 1.528 121.814 120.200 0.143 0.000 2.129 243 E HA 0.175 4.525 4.350 0.000 0.000 0.268 243 E C -0.054 176.676 176.600 0.218 0.000 0.900 243 E CA -0.425 56.064 56.400 0.149 0.000 0.755 243 E CB 1.776 31.460 29.700 -0.027 0.000 1.117 243 E HN 0.609 nan 8.360 nan 0.000 0.410 244 S N 1.998 117.673 115.700 -0.042 0.000 2.606 244 S HA 0.185 4.655 4.470 0.000 0.000 0.257 244 S C 0.559 175.031 174.600 -0.213 0.000 1.327 244 S CA -0.863 57.111 58.200 -0.378 0.000 0.984 244 S CB 0.858 63.520 63.200 -0.896 0.000 0.941 244 S HN 0.440 nan 8.310 nan 0.000 0.576 245 S N -0.151 115.464 115.700 -0.141 0.000 2.614 245 S HA 0.366 4.836 4.470 0.000 0.000 0.265 245 S C -0.413 174.159 174.600 -0.046 0.000 1.303 245 S CA -0.753 57.408 58.200 -0.064 0.000 1.000 245 S CB -0.210 62.994 63.200 0.007 0.000 0.935 245 S HN 0.673 nan 8.310 nan 0.000 0.551 246 Y N 0.238 120.550 120.300 0.019 0.000 2.299 246 Y HA 0.456 5.006 4.550 0.000 0.000 0.335 246 Y C 0.723 176.664 175.900 0.070 0.000 1.287 246 Y CA 0.191 58.320 58.100 0.049 0.000 1.424 246 Y CB 0.836 39.316 38.460 0.032 0.000 1.326 246 Y HN 0.999 nan 8.280 nan 0.000 0.567 247 A N 3.102 126.144 122.820 0.369 0.000 2.488 247 A HA 0.462 4.782 4.320 0.000 0.000 0.295 247 A C -1.419 176.292 177.584 0.211 0.000 1.045 247 A CA -0.932 51.247 52.037 0.238 0.000 0.703 247 A CB 1.454 20.595 19.000 0.235 0.000 1.271 247 A HN 0.674 nan 8.150 nan 0.000 0.400 248 K N 1.324 121.795 120.400 0.119 0.000 2.095 248 K HA 0.731 5.051 4.320 0.000 0.000 0.252 248 K C -1.344 175.320 176.600 0.108 0.000 0.977 248 K CA -0.658 55.674 56.287 0.076 0.000 0.900 248 K CB 1.111 33.616 32.500 0.009 0.000 1.060 248 K HN 0.557 nan 8.250 nan 0.000 0.449 249 L N 3.430 124.719 121.223 0.112 0.000 2.334 249 L HA 0.428 4.768 4.340 0.000 0.000 0.276 249 L C -1.139 175.762 176.870 0.051 0.000 1.014 249 L CA -0.481 54.422 54.840 0.104 0.000 0.815 249 L CB 1.644 43.811 42.059 0.181 0.000 1.268 249 L HN 0.551 nan 8.230 nan 0.000 0.428 250 I N 6.196 126.786 120.570 0.033 0.000 2.479 250 I HA 0.714 4.884 4.170 0.000 0.000 0.279 250 I C 0.179 176.303 176.117 0.012 0.000 1.102 250 I CA 0.212 61.523 61.300 0.017 0.000 1.196 250 I CB 0.565 38.572 38.000 0.011 0.000 1.427 250 I HN 0.495 nan 8.210 nan 0.000 0.503 251 V N 0.000 119.922 119.914 0.013 0.000 2.409 251 V HA 0.000 4.120 4.120 0.000 0.000 0.244 251 V CA 0.000 nan 62.300 nan 0.000 1.235 251 V CB 0.000 nan 31.823 nan 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556