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 1sac_1_A DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.311 175.328 -0.028 0.000 0.993 1 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 1 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 2 T N 1.767 116.354 114.554 0.055 0.000 2.797 2 T HA 0.094 4.444 4.350 0.001 0.000 0.279 2 T C -0.088 174.563 174.700 -0.082 0.000 0.991 2 T CA -0.660 61.467 62.100 0.045 0.000 0.979 2 T CB 1.894 70.839 68.868 0.129 0.000 0.943 2 T HN 0.317 nan 8.240 nan 0.000 0.444 3 D N 3.010 123.371 120.400 -0.066 0.000 2.359 3 D HA 0.092 4.732 4.640 0.001 0.000 0.250 3 D C 0.213 176.376 176.300 -0.228 0.000 1.264 3 D CA -0.565 53.360 54.000 -0.125 0.000 0.911 3 D CB 0.486 41.266 40.800 -0.034 0.000 1.056 3 D HN 0.157 nan 8.370 nan 0.000 0.499 4 L N 2.725 123.655 121.223 -0.489 0.000 2.653 4 L HA 0.144 4.484 4.340 0.001 0.000 0.231 4 L C 0.636 177.327 176.870 -0.299 0.000 1.153 4 L CA 0.033 54.454 54.840 -0.698 0.000 0.933 4 L CB -1.187 39.844 42.059 -1.715 0.000 1.175 4 L HN 0.243 nan 8.230 nan 0.000 0.473 5 S N 0.697 116.369 115.700 -0.047 0.000 2.784 5 S HA 0.218 4.688 4.470 0.001 0.000 0.322 5 S C 1.460 176.117 174.600 0.094 0.000 1.234 5 S CA 0.955 59.240 58.200 0.141 0.000 1.064 5 S CB -0.173 63.079 63.200 0.086 0.000 0.787 5 S HN 0.743 nan 8.310 nan 0.000 0.506 6 G N 3.193 112.068 108.800 0.125 0.000 2.179 6 G HA2 -0.260 3.701 3.960 0.001 0.000 0.260 6 G HA3 -0.260 3.701 3.960 0.001 0.000 0.260 6 G C -0.149 174.766 174.900 0.024 0.000 0.977 6 G CA 0.531 45.650 45.100 0.031 0.000 0.641 6 G HN 0.616 nan 8.290 nan 0.000 0.533 7 K N -0.450 120.012 120.400 0.104 0.000 2.238 7 K HA 0.811 5.132 4.320 0.001 0.000 0.239 7 K C 0.270 176.969 176.600 0.165 0.000 0.987 7 K CA -0.438 55.883 56.287 0.057 0.000 0.857 7 K CB 2.787 35.251 32.500 -0.060 0.000 1.154 7 K HN 0.650 nan 8.250 nan 0.000 0.439 8 V N -2.155 117.811 119.914 0.086 0.000 3.126 8 V HA 0.606 4.727 4.120 0.001 0.000 0.314 8 V C -1.056 175.075 176.094 0.061 0.000 1.138 8 V CA -1.113 61.278 62.300 0.152 0.000 1.034 8 V CB 1.069 33.041 31.823 0.249 0.000 1.075 8 V HN 0.465 nan 8.190 nan 0.000 0.442 9 F N 1.358 121.452 119.950 0.240 0.000 2.404 9 F HA 0.730 5.258 4.527 0.001 0.000 0.339 9 F C 0.292 176.072 175.800 -0.033 0.000 1.105 9 F CA -0.778 57.214 58.000 -0.013 0.000 1.087 9 F CB 1.798 40.758 39.000 -0.065 0.000 1.143 9 F HN 0.549 nan 8.300 nan 0.000 0.491 10 V N 5.021 124.920 119.914 -0.025 0.000 2.419 10 V HA 0.474 4.595 4.120 0.001 0.000 0.287 10 V C -1.207 174.679 176.094 -0.347 0.000 1.017 10 V CA -0.820 61.449 62.300 -0.053 0.000 0.844 10 V CB 0.397 32.226 31.823 0.009 0.000 1.011 10 V HN 0.496 nan 8.190 nan 0.000 0.429 11 F N 8.007 127.925 119.950 -0.054 0.000 2.541 11 F HA 0.424 4.952 4.527 0.001 0.000 0.347 11 F C -1.465 174.184 175.800 -0.253 0.000 1.242 11 F CA -2.157 55.740 58.000 -0.172 0.000 1.123 11 F CB 0.467 39.409 39.000 -0.097 0.000 1.354 11 F HN 0.417 nan 8.300 nan 0.000 0.621 12 P HA -0.012 nan 4.420 nan 0.000 0.241 12 P C -0.544 176.701 177.300 -0.092 0.000 1.191 12 P CA 0.546 63.525 63.100 -0.202 0.000 0.771 12 P CB 0.281 31.785 31.700 -0.326 0.000 0.929 13 R N -2.366 118.102 120.500 -0.053 0.000 2.716 13 R HA 0.462 4.803 4.340 0.001 0.000 0.271 13 R C -1.030 175.272 176.300 0.003 0.000 1.028 13 R CA -0.949 55.156 56.100 0.007 0.000 0.883 13 R CB 0.728 31.092 30.300 0.107 0.000 1.250 13 R HN -0.268 nan 8.270 nan 0.000 0.465 14 E N 1.245 121.441 120.200 -0.006 0.000 2.316 14 E HA 0.378 4.728 4.350 0.001 0.000 0.275 14 E C -0.937 175.682 176.600 0.031 0.000 1.029 14 E CA 0.003 56.397 56.400 -0.010 0.000 0.871 14 E CB 0.812 30.501 29.700 -0.018 0.000 1.022 14 E HN 0.682 nan 8.360 nan 0.000 0.418 15 S N 1.666 117.388 115.700 0.036 0.000 2.661 15 S HA 0.215 4.686 4.470 0.001 0.000 0.268 15 S C -0.736 173.904 174.600 0.067 0.000 1.162 15 S CA -0.759 57.480 58.200 0.065 0.000 0.817 15 S CB 1.514 64.772 63.200 0.097 0.000 1.141 15 S HN 0.326 nan 8.310 nan 0.000 0.477 16 V N 1.364 121.337 119.914 0.098 0.000 3.159 16 V HA 0.320 4.441 4.120 0.001 0.000 0.333 16 V C 0.892 177.119 176.094 0.221 0.000 1.424 16 V CA 1.034 63.418 62.300 0.139 0.000 1.125 16 V CB -0.440 31.467 31.823 0.140 0.000 1.075 16 V HN 1.132 nan 8.190 nan 0.000 0.482 17 T N -3.351 111.319 114.554 0.194 0.000 3.098 17 T HA 0.222 4.573 4.350 0.001 0.000 0.246 17 T C 0.392 175.284 174.700 0.320 0.000 0.983 17 T CA -0.118 62.143 62.100 0.269 0.000 1.094 17 T CB -0.059 68.922 68.868 0.188 0.000 1.035 17 T HN 0.362 nan 8.240 nan 0.000 0.456 18 D N 3.849 124.373 120.400 0.207 0.000 2.450 18 D HA 0.234 4.875 4.640 0.001 0.000 0.247 18 D C 0.228 176.664 176.300 0.226 0.000 1.162 18 D CA 0.697 54.809 54.000 0.187 0.000 0.879 18 D CB 0.242 41.160 40.800 0.196 0.000 1.163 18 D HN 0.702 nan 8.370 nan 0.000 0.472 19 H N -1.816 117.289 119.070 0.059 0.000 2.950 19 H HA 0.447 5.004 4.556 0.001 0.000 0.307 19 H C -1.682 173.672 175.328 0.042 0.000 1.403 19 H CA -0.951 55.117 56.048 0.034 0.000 1.145 19 H CB 0.256 29.863 29.762 -0.258 0.000 1.844 19 H HN 0.054 nan 8.280 nan 0.000 0.515 20 V N 2.140 122.095 119.914 0.069 0.000 2.495 20 V HA 0.226 4.347 4.120 0.001 0.000 0.298 20 V C -0.298 175.810 176.094 0.023 0.000 1.031 20 V CA -0.968 61.276 62.300 -0.094 0.000 0.871 20 V CB 1.415 33.036 31.823 -0.337 0.000 0.988 20 V HN 0.613 nan 8.190 nan 0.000 0.432 21 N N 4.087 122.811 118.700 0.041 0.000 2.444 21 N HA 0.442 5.182 4.740 0.001 0.000 0.271 21 N C -0.823 174.713 175.510 0.042 0.000 1.069 21 N CA -0.470 52.607 53.050 0.046 0.000 0.965 21 N CB 1.581 40.096 38.487 0.047 0.000 1.092 21 N HN 0.356 nan 8.380 nan 0.000 0.476 22 L N 3.215 124.444 121.223 0.010 0.000 2.275 22 L HA 0.440 4.781 4.340 0.001 0.000 0.288 22 L C -0.085 176.799 176.870 0.023 0.000 1.046 22 L CA -0.339 54.534 54.840 0.056 0.000 0.805 22 L CB 0.836 42.929 42.059 0.057 0.000 1.193 22 L HN 0.380 nan 8.230 nan 0.000 0.426 23 I N 2.799 123.398 120.570 0.048 0.000 2.330 23 I HA 0.380 4.551 4.170 0.001 0.000 0.289 23 I C 0.188 176.321 176.117 0.027 0.000 1.001 23 I CA -0.158 61.151 61.300 0.016 0.000 1.193 23 I CB 1.422 39.427 38.000 0.009 0.000 1.345 23 I HN 0.500 nan 8.210 nan 0.000 0.461 24 T N 7.462 122.026 114.554 0.017 0.000 2.952 24 T HA 0.555 4.906 4.350 0.001 0.000 0.305 24 T C -2.546 172.171 174.700 0.029 0.000 1.064 24 T CA -1.207 60.913 62.100 0.034 0.000 1.008 24 T CB 2.080 70.982 68.868 0.057 0.000 1.078 24 T HN 0.388 nan 8.240 nan 0.000 0.459 25 P HA 0.259 nan 4.420 nan 0.000 0.218 25 P C -0.447 176.881 177.300 0.046 0.000 1.793 25 P CA -0.488 62.634 63.100 0.036 0.000 0.941 25 P CB -0.313 31.407 31.700 0.035 0.000 1.919 26 L N 1.477 122.731 121.223 0.053 0.000 2.401 26 L HA 0.145 4.486 4.340 0.001 0.000 0.283 26 L C 0.977 177.885 176.870 0.063 0.000 1.151 26 L CA 0.534 55.416 54.840 0.071 0.000 0.942 26 L CB -0.506 41.609 42.059 0.094 0.000 1.283 26 L HN 0.100 nan 8.230 nan 0.000 0.442 27 E N 3.613 123.845 120.200 0.054 0.000 2.498 27 E HA 0.083 4.434 4.350 0.001 0.000 0.203 27 E C -0.078 176.550 176.600 0.046 0.000 1.013 27 E CA -0.061 56.367 56.400 0.047 0.000 0.927 27 E CB 0.510 30.233 29.700 0.038 0.000 1.012 27 E HN 0.452 nan 8.360 nan 0.000 0.482 28 K N 1.358 121.787 120.400 0.050 0.000 2.371 28 K HA 0.442 4.763 4.320 0.001 0.000 0.251 28 K C -3.200 173.424 176.600 0.040 0.000 0.934 28 K CA -2.388 53.922 56.287 0.039 0.000 0.798 28 K CB 1.837 34.351 32.500 0.023 0.000 1.204 28 K HN -0.332 nan 8.250 nan 0.000 0.427 29 P HA 0.026 nan 4.420 nan 0.000 0.267 29 P C -0.591 176.674 177.300 -0.059 0.000 1.200 29 P CA -0.512 62.605 63.100 0.029 0.000 0.772 29 P CB 0.274 32.025 31.700 0.084 0.000 0.855 30 L N 3.000 124.229 121.223 0.010 0.000 2.331 30 L HA 0.149 4.490 4.340 0.001 0.000 0.278 30 L C 1.459 178.302 176.870 -0.044 0.000 1.106 30 L CA 0.651 55.516 54.840 0.043 0.000 0.824 30 L CB 0.322 42.487 42.059 0.177 0.000 1.142 30 L HN 0.454 nan 8.230 nan 0.000 0.443 31 Q N 1.987 121.686 119.800 -0.169 0.000 2.394 31 Q HA 0.233 4.574 4.340 0.001 0.000 0.218 31 Q C -0.383 175.585 176.000 -0.053 0.000 0.907 31 Q CA 0.413 56.086 55.803 -0.216 0.000 0.919 31 Q CB 0.653 29.120 28.738 -0.451 0.000 1.051 31 Q HN 0.690 nan 8.270 nan 0.000 0.538 32 N N 0.145 118.856 118.700 0.018 0.000 2.357 32 N HA 0.576 5.317 4.740 0.001 0.000 0.284 32 N C -1.122 174.529 175.510 0.235 0.000 1.236 32 N CA -0.480 52.578 53.050 0.013 0.000 0.774 32 N CB 2.328 40.754 38.487 -0.102 0.000 1.534 32 N HN -0.014 nan 8.380 nan 0.000 0.478 33 F N -2.125 117.901 119.950 0.126 0.000 2.744 33 F HA 0.596 5.124 4.527 0.001 0.000 0.311 33 F C -1.878 174.015 175.800 0.155 0.000 1.144 33 F CA -0.622 57.474 58.000 0.160 0.000 0.938 33 F CB 1.389 40.489 39.000 0.167 0.000 1.292 33 F HN 0.282 nan 8.300 nan 0.000 0.444 34 T N 3.375 118.216 114.554 0.478 0.000 2.886 34 T HA 0.673 5.023 4.350 0.001 0.000 0.292 34 T C -1.923 173.163 174.700 0.643 0.000 1.012 34 T CA -0.452 61.880 62.100 0.387 0.000 0.982 34 T CB 1.691 70.650 68.868 0.151 0.000 1.018 34 T HN 0.862 nan 8.240 nan 0.000 0.451 35 L N 3.350 124.854 121.223 0.468 0.000 2.372 35 L HA 0.737 5.077 4.340 0.001 0.000 0.274 35 L C -1.321 175.701 176.870 0.253 0.000 0.988 35 L CA -0.370 54.664 54.840 0.324 0.000 0.833 35 L CB 0.550 42.686 42.059 0.129 0.000 1.236 35 L HN 0.828 nan 8.230 nan 0.000 0.410 36 c N 5.182 123.979 118.600 0.328 0.000 2.507 36 c HA 0.930 5.501 4.570 0.001 0.000 0.319 36 c C -0.539 173.635 174.090 0.139 0.000 1.208 36 c CA -0.793 55.589 56.329 0.088 0.000 1.619 36 c CB 0.600 43.285 42.510 0.291 0.000 2.230 36 c HN 0.803 nan 8.230 nan 0.000 0.492 37 F N -0.786 119.094 119.950 -0.116 0.000 2.773 37 F HA 0.700 5.227 4.527 0.001 0.000 0.314 37 F C -0.921 174.850 175.800 -0.049 0.000 1.160 37 F CA -1.289 56.668 58.000 -0.073 0.000 0.920 37 F CB 0.819 39.782 39.000 -0.061 0.000 1.323 37 F HN 0.374 nan 8.300 nan 0.000 0.457 38 R N 1.162 121.840 120.500 0.296 0.000 2.540 38 R HA 0.915 5.256 4.340 0.001 0.000 0.287 38 R C -1.150 175.491 176.300 0.568 0.000 0.980 38 R CA -1.090 55.259 56.100 0.414 0.000 0.966 38 R CB 1.902 32.475 30.300 0.454 0.000 1.106 38 R HN 0.994 nan 8.270 nan 0.000 0.480 39 A N 1.987 125.134 122.820 0.545 0.000 2.520 39 A HA 0.482 4.803 4.320 0.001 0.000 0.298 39 A C -2.026 175.735 177.584 0.295 0.000 1.051 39 A CA -0.545 51.792 52.037 0.500 0.000 0.690 39 A CB 1.644 20.945 19.000 0.501 0.000 1.281 39 A HN 0.626 nan 8.150 nan 0.000 0.402 40 Y N 1.436 121.721 120.300 -0.024 0.000 2.349 40 Y HA 0.705 5.256 4.550 0.001 0.000 0.324 40 Y C -0.353 175.449 175.900 -0.163 0.000 1.005 40 Y CA -1.064 56.808 58.100 -0.381 0.000 1.240 40 Y CB 1.610 39.332 38.460 -1.230 0.000 1.117 40 Y HN 0.846 nan 8.280 nan 0.000 0.463 41 S N 3.172 118.869 115.700 -0.005 0.000 2.546 41 S HA 0.478 4.949 4.470 0.001 0.000 0.274 41 S C -0.712 173.792 174.600 -0.161 0.000 1.121 41 S CA -0.567 57.497 58.200 -0.226 0.000 0.887 41 S CB 1.055 64.109 63.200 -0.245 0.000 1.094 41 S HN 0.684 nan 8.310 nan 0.000 0.474 42 D N 2.547 122.808 120.400 -0.231 0.000 2.501 42 D HA 0.195 4.836 4.640 0.001 0.000 0.224 42 D C -0.123 176.266 176.300 0.147 0.000 1.202 42 D CA -0.311 53.597 54.000 -0.154 0.000 0.829 42 D CB -0.129 40.475 40.800 -0.325 0.000 1.023 42 D HN 0.251 nan 8.370 nan 0.000 0.499 43 L N 1.605 122.892 121.223 0.107 0.000 2.462 43 L HA 0.153 4.494 4.340 0.001 0.000 0.272 43 L C 1.359 178.403 176.870 0.290 0.000 1.166 43 L CA 0.389 55.306 54.840 0.129 0.000 0.880 43 L CB 0.855 42.884 42.059 -0.050 0.000 1.142 43 L HN -0.010 nan 8.230 nan 0.000 0.473 44 S N 2.905 118.694 115.700 0.148 0.000 2.478 44 S HA 0.073 4.544 4.470 0.001 0.000 0.222 44 S C 0.722 175.279 174.600 -0.070 0.000 1.008 44 S CA -0.075 58.064 58.200 -0.102 0.000 0.928 44 S CB -0.108 63.029 63.200 -0.104 0.000 0.781 44 S HN 0.705 nan 8.310 nan 0.000 0.518 45 R N 1.639 122.162 120.500 0.038 0.000 2.649 45 R HA 0.700 5.040 4.340 0.001 0.000 0.270 45 R C 0.110 176.433 176.300 0.038 0.000 1.105 45 R CA -0.378 55.742 56.100 0.033 0.000 1.193 45 R CB 0.184 30.516 30.300 0.055 0.000 1.120 45 R HN 0.036 nan 8.270 nan 0.000 0.561 46 A N 0.755 123.552 122.820 -0.039 0.000 2.366 46 A HA 0.428 4.748 4.320 0.001 0.000 0.249 46 A C -0.902 176.583 177.584 -0.166 0.000 1.084 46 A CA -0.270 51.629 52.037 -0.230 0.000 0.794 46 A CB -0.142 18.797 19.000 -0.102 0.000 1.034 46 A HN 0.776 nan 8.150 nan 0.000 0.491 47 Y N -1.370 118.623 120.300 -0.512 0.000 2.604 47 Y HA 0.607 5.158 4.550 0.001 0.000 0.331 47 Y C -0.305 175.315 175.900 -0.467 0.000 1.158 47 Y CA -0.819 57.087 58.100 -0.324 0.000 1.056 47 Y CB 0.533 38.967 38.460 -0.044 0.000 1.330 47 Y HN 0.571 nan 8.280 nan 0.000 0.457 48 S N 1.781 117.527 115.700 0.076 0.000 2.528 48 S HA 0.409 4.880 4.470 0.001 0.000 0.277 48 S C 0.311 174.977 174.600 0.111 0.000 1.297 48 S CA -0.444 57.848 58.200 0.154 0.000 1.052 48 S CB 0.358 63.664 63.200 0.177 0.000 0.917 48 S HN 0.787 nan 8.310 nan 0.000 0.492 49 L N 3.679 124.960 121.223 0.098 0.000 2.316 49 L HA 0.463 4.804 4.340 0.001 0.000 0.207 49 L C -0.114 176.681 176.870 -0.126 0.000 1.070 49 L CA 0.277 55.069 54.840 -0.081 0.000 0.820 49 L CB 0.226 42.381 42.059 0.160 0.000 0.992 49 L HN 0.659 nan 8.230 nan 0.000 0.466 50 F N -0.362 119.521 119.950 -0.112 0.000 2.653 50 F HA 0.393 4.921 4.527 0.001 0.000 0.327 50 F C -0.542 175.275 175.800 0.028 0.000 1.195 50 F CA -0.597 57.342 58.000 -0.101 0.000 0.993 50 F CB 1.713 40.661 39.000 -0.085 0.000 1.259 50 F HN -0.397 nan 8.300 nan 0.000 0.478 51 S N 5.784 121.305 115.700 -0.298 0.000 2.474 51 S HA 0.467 4.938 4.470 0.001 0.000 0.321 51 S C -1.861 172.613 174.600 -0.209 0.000 1.080 51 S CA -0.280 57.837 58.200 -0.137 0.000 1.106 51 S CB 0.482 63.617 63.200 -0.108 0.000 0.984 51 S HN 0.562 nan 8.310 nan 0.000 0.464 52 Y N 5.554 125.770 120.300 -0.139 0.000 2.526 52 Y HA 0.552 5.102 4.550 0.001 0.000 0.328 52 Y C -0.965 174.946 175.900 0.017 0.000 0.995 52 Y CA -1.016 57.042 58.100 -0.070 0.000 1.304 52 Y CB 0.390 38.884 38.460 0.057 0.000 1.096 52 Y HN 0.606 nan 8.280 nan 0.000 0.499 53 N N 2.270 121.037 118.700 0.111 0.000 2.361 53 N HA 0.558 5.299 4.740 0.001 0.000 0.302 53 N C -0.530 175.106 175.510 0.209 0.000 1.074 53 N CA -0.322 52.838 53.050 0.182 0.000 0.850 53 N CB 1.796 40.377 38.487 0.158 0.000 1.228 53 N HN 0.609 nan 8.380 nan 0.000 0.491 54 T N -2.171 112.476 114.554 0.155 0.000 2.927 54 T HA 0.349 4.699 4.350 0.001 0.000 0.286 54 T C -0.112 174.358 174.700 -0.384 0.000 1.040 54 T CA -0.908 61.161 62.100 -0.051 0.000 1.010 54 T CB 0.921 69.791 68.868 0.002 0.000 1.177 54 T HN 0.393 nan 8.240 nan 0.000 0.546 55 Q N 0.099 119.376 119.800 -0.872 0.000 2.239 55 Q HA 0.351 4.691 4.340 0.001 0.000 0.286 55 Q C 1.331 177.163 176.000 -0.280 0.000 1.102 55 Q CA 1.226 56.568 55.803 -0.768 0.000 0.936 55 Q CB -0.683 27.664 28.738 -0.651 0.000 1.127 55 Q HN 1.326 nan 8.270 nan 0.000 0.380 56 G N 4.117 112.822 108.800 -0.158 0.000 2.162 56 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 56 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 56 G C -0.118 174.768 174.900 -0.023 0.000 0.976 56 G CA 0.349 45.412 45.100 -0.062 0.000 0.655 56 G HN 0.615 nan 8.290 nan 0.000 0.533 57 R N 0.273 120.765 120.500 -0.013 0.000 2.468 57 R HA 0.418 4.759 4.340 0.001 0.000 0.302 57 R C -1.093 175.241 176.300 0.056 0.000 1.041 57 R CA -0.750 55.371 56.100 0.035 0.000 0.899 57 R CB 1.094 31.436 30.300 0.069 0.000 1.167 57 R HN 0.209 nan 8.270 nan 0.000 0.483 58 D N 1.638 122.061 120.400 0.038 0.000 2.345 58 D HA 0.084 4.725 4.640 0.001 0.000 0.247 58 D C -0.189 176.122 176.300 0.018 0.000 1.108 58 D CA 0.424 54.438 54.000 0.024 0.000 0.894 58 D CB 0.636 41.432 40.800 -0.007 0.000 1.203 58 D HN 0.409 nan 8.370 nan 0.000 0.430 59 N N 1.842 120.539 118.700 -0.005 0.000 2.738 59 N HA -0.203 4.538 4.740 0.001 0.000 0.249 59 N C 0.383 175.933 175.510 0.067 0.000 1.047 59 N CA 0.785 53.804 53.050 -0.052 0.000 0.707 59 N CB -0.920 37.441 38.487 -0.210 0.000 0.937 59 N HN 0.551 nan 8.380 nan 0.000 0.545 60 E N 0.096 120.373 120.200 0.128 0.000 2.107 60 E HA 0.095 4.446 4.350 0.001 0.000 0.191 60 E C 0.224 176.855 176.600 0.052 0.000 0.982 60 E CA 0.868 57.364 56.400 0.161 0.000 0.809 60 E CB 0.211 30.084 29.700 0.290 0.000 0.756 60 E HN 0.388 nan 8.360 nan 0.000 0.459 61 L N 0.535 121.790 121.223 0.054 0.000 2.680 61 L HA 0.419 4.760 4.340 0.001 0.000 0.260 61 L C -2.199 174.777 176.870 0.176 0.000 0.975 61 L CA -0.735 54.069 54.840 -0.061 0.000 0.920 61 L CB 1.322 43.000 42.059 -0.634 0.000 1.234 61 L HN 0.032 nan 8.230 nan 0.000 0.429 62 L N 5.478 126.841 121.223 0.233 0.000 2.409 62 L HA 0.815 5.155 4.340 0.001 0.000 0.272 62 L C -1.461 175.662 176.870 0.423 0.000 0.980 62 L CA -0.400 54.610 54.840 0.284 0.000 0.826 62 L CB 2.308 44.407 42.059 0.066 0.000 1.268 62 L HN 0.260 nan 8.230 nan 0.000 0.407 63 V N 5.740 125.929 119.914 0.458 0.000 2.328 63 V HA 0.399 4.520 4.120 0.001 0.000 0.278 63 V C -1.076 175.321 176.094 0.505 0.000 1.021 63 V CA -0.418 62.194 62.300 0.520 0.000 0.838 63 V CB 0.849 32.996 31.823 0.540 0.000 0.999 63 V HN 0.704 nan 8.190 nan 0.000 0.447 64 Y N 4.204 124.712 120.300 0.346 0.000 2.409 64 Y HA 0.565 5.116 4.550 0.001 0.000 0.343 64 Y C -0.005 175.947 175.900 0.087 0.000 0.973 64 Y CA -1.156 57.068 58.100 0.206 0.000 1.064 64 Y CB 1.918 40.527 38.460 0.247 0.000 1.207 64 Y HN 0.585 nan 8.280 nan 0.000 0.452 65 K N 4.591 124.681 120.400 -0.517 0.000 2.281 65 K HA 0.227 4.548 4.320 0.001 0.000 0.272 65 K C 0.314 176.512 176.600 -0.671 0.000 1.048 65 K CA -0.303 55.594 56.287 -0.650 0.000 0.898 65 K CB 0.852 32.791 32.500 -0.935 0.000 1.128 65 K HN 0.706 nan 8.250 nan 0.000 0.460 66 E N 3.769 123.758 120.200 -0.352 0.000 2.072 66 E HA -0.094 4.256 4.350 0.001 0.000 0.190 66 E C 0.192 176.646 176.600 -0.242 0.000 0.982 66 E CA 1.152 57.459 56.400 -0.155 0.000 0.803 66 E CB 0.056 29.715 29.700 -0.069 0.000 0.755 66 E HN 0.752 nan 8.360 nan 0.000 0.453 67 R N -2.298 118.001 120.500 -0.335 0.000 2.829 67 R HA 0.288 4.628 4.340 0.001 0.000 0.284 67 R C -0.888 175.194 176.300 -0.363 0.000 1.006 67 R CA -0.706 55.208 56.100 -0.309 0.000 0.844 67 R CB 0.537 30.710 30.300 -0.211 0.000 1.309 67 R HN -0.202 nan 8.270 nan 0.000 0.494 68 V N 1.361 121.075 119.914 -0.333 0.000 2.644 68 V HA 0.217 4.338 4.120 0.001 0.000 0.305 68 V C 1.566 177.524 176.094 -0.227 0.000 1.053 68 V CA 2.044 64.175 62.300 -0.281 0.000 1.186 68 V CB 0.528 32.182 31.823 -0.282 0.000 0.895 68 V HN 1.088 nan 8.190 nan 0.000 0.490 69 G N 3.703 112.382 108.800 -0.200 0.000 2.143 69 G HA2 -0.233 3.728 3.960 0.001 0.000 0.248 69 G HA3 -0.233 3.728 3.960 0.001 0.000 0.248 69 G C -0.028 174.761 174.900 -0.185 0.000 0.991 69 G CA 0.383 45.416 45.100 -0.112 0.000 0.689 69 G HN 0.759 nan 8.290 nan 0.000 0.522 70 E N -0.780 119.175 120.200 -0.410 0.000 2.317 70 E HA 0.504 4.855 4.350 0.001 0.000 0.270 70 E C -1.320 174.942 176.600 -0.565 0.000 0.899 70 E CA -0.651 55.545 56.400 -0.340 0.000 0.814 70 E CB 1.249 30.810 29.700 -0.232 0.000 1.296 70 E HN 0.261 nan 8.360 nan 0.000 0.404 71 Y N 0.451 120.562 120.300 -0.315 0.000 2.429 71 Y HA 0.474 5.025 4.550 0.001 0.000 0.342 71 Y C 0.257 175.962 175.900 -0.326 0.000 1.004 71 Y CA -0.606 57.262 58.100 -0.387 0.000 1.075 71 Y CB 2.268 40.273 38.460 -0.759 0.000 1.214 71 Y HN 0.249 nan 8.280 nan 0.000 0.455 72 S N 2.759 118.559 115.700 0.167 0.000 2.566 72 S HA 0.708 5.179 4.470 0.001 0.000 0.298 72 S C -1.727 173.212 174.600 0.565 0.000 1.083 72 S CA -0.683 57.694 58.200 0.295 0.000 0.978 72 S CB 1.747 65.096 63.200 0.249 0.000 1.073 72 S HN 0.520 nan 8.310 nan 0.000 0.491 73 L N 2.642 124.136 121.223 0.452 0.000 2.409 73 L HA 0.618 4.958 4.340 0.001 0.000 0.272 73 L C -2.139 174.821 176.870 0.151 0.000 0.980 73 L CA -0.331 54.734 54.840 0.374 0.000 0.826 73 L CB 0.953 43.160 42.059 0.246 0.000 1.268 73 L HN 0.624 nan 8.230 nan 0.000 0.407 74 Y N 5.884 126.252 120.300 0.115 0.000 2.328 74 Y HA 0.616 5.166 4.550 0.001 0.000 0.337 74 Y C -0.144 175.724 175.900 -0.054 0.000 1.008 74 Y CA -0.615 57.505 58.100 0.034 0.000 1.129 74 Y CB 1.600 40.081 38.460 0.036 0.000 1.185 74 Y HN 0.344 nan 8.280 nan 0.000 0.476 75 I N 3.262 123.822 120.570 -0.017 0.000 2.466 75 I HA 0.262 4.433 4.170 0.001 0.000 0.279 75 I C 0.664 176.646 176.117 -0.224 0.000 1.033 75 I CA -0.520 60.648 61.300 -0.220 0.000 1.123 75 I CB 1.086 38.694 38.000 -0.653 0.000 1.237 75 I HN 0.891 nan 8.210 nan 0.000 0.460 76 G N 5.961 114.705 108.800 -0.092 0.000 2.246 76 G HA2 -0.326 3.635 3.960 0.001 0.000 0.273 76 G HA3 -0.326 3.635 3.960 0.001 0.000 0.273 76 G C 0.898 175.657 174.900 -0.234 0.000 1.055 76 G CA 0.721 45.681 45.100 -0.233 0.000 0.851 76 G HN 0.794 nan 8.290 nan 0.000 0.500 77 R N -2.547 117.969 120.500 0.028 0.000 3.653 77 R HA -0.164 4.176 4.340 0.001 0.000 0.485 77 R C 0.650 177.129 176.300 0.299 0.000 0.840 77 R CA 1.556 57.769 56.100 0.189 0.000 1.409 77 R CB -1.734 28.627 30.300 0.103 0.000 2.089 77 R HN 0.795 nan 8.270 nan 0.000 0.482 78 H N 0.708 119.764 119.070 -0.024 0.000 2.525 78 H HA 0.339 4.896 4.556 0.001 0.000 0.339 78 H C 0.161 175.367 175.328 -0.205 0.000 1.109 78 H CA -0.479 55.510 56.048 -0.100 0.000 1.352 78 H CB 1.347 31.038 29.762 -0.119 0.000 1.461 78 H HN -0.009 nan 8.280 nan 0.000 0.533 79 K N 2.629 122.900 120.400 -0.216 0.000 2.259 79 K HA 0.548 4.868 4.320 0.001 0.000 0.249 79 K C -1.704 174.768 176.600 -0.214 0.000 0.942 79 K CA -0.693 55.306 56.287 -0.480 0.000 0.816 79 K CB 2.094 34.123 32.500 -0.784 0.000 1.155 79 K HN 0.321 nan 8.250 nan 0.000 0.428 80 V N 1.742 121.569 119.914 -0.145 0.000 2.971 80 V HA 0.524 4.645 4.120 0.001 0.000 0.309 80 V C -1.399 174.732 176.094 0.062 0.000 1.130 80 V CA -0.413 61.884 62.300 -0.004 0.000 0.964 80 V CB 2.749 34.618 31.823 0.075 0.000 1.029 80 V HN 1.005 nan 8.190 nan 0.000 0.427 81 T N 2.606 117.194 114.554 0.057 0.000 2.952 81 T HA 0.602 4.952 4.350 0.001 0.000 0.305 81 T C -1.004 173.703 174.700 0.011 0.000 1.064 81 T CA -0.539 61.580 62.100 0.031 0.000 1.008 81 T CB 1.790 70.647 68.868 -0.018 0.000 1.078 81 T HN 0.572 nan 8.240 nan 0.000 0.459 82 S N 1.740 117.401 115.700 -0.065 0.000 2.548 82 S HA 0.578 5.048 4.470 0.001 0.000 0.286 82 S C -0.702 173.836 174.600 -0.103 0.000 1.098 82 S CA -1.033 57.125 58.200 -0.070 0.000 0.930 82 S CB 1.578 64.761 63.200 -0.029 0.000 1.070 82 S HN 0.537 nan 8.310 nan 0.000 0.480 83 K N 0.950 121.313 120.400 -0.061 0.000 2.166 83 K HA 0.830 5.150 4.320 0.001 0.000 0.245 83 K C -1.170 175.417 176.600 -0.021 0.000 0.967 83 K CA -0.856 55.406 56.287 -0.043 0.000 0.863 83 K CB 1.947 34.420 32.500 -0.045 0.000 1.107 83 K HN 0.305 nan 8.250 nan 0.000 0.436 84 V N 2.326 122.246 119.914 0.009 0.000 3.048 84 V HA 0.350 4.470 4.120 0.001 0.000 0.303 84 V C -1.413 174.696 176.094 0.026 0.000 1.214 84 V CA -0.916 61.394 62.300 0.017 0.000 0.984 84 V CB 1.913 33.761 31.823 0.042 0.000 1.054 84 V HN 0.639 nan 8.190 nan 0.000 0.430 85 I N 5.751 126.332 120.570 0.017 0.000 2.533 85 I HA 0.390 4.561 4.170 0.001 0.000 0.284 85 I C 0.336 176.485 176.117 0.053 0.000 1.109 85 I CA 0.616 61.932 61.300 0.026 0.000 1.412 85 I CB 0.376 38.387 38.000 0.018 0.000 1.396 85 I HN 0.795 nan 8.210 nan 0.000 0.543 86 E N 5.216 125.458 120.200 0.068 0.000 2.413 86 E HA 0.549 4.899 4.350 0.001 0.000 0.277 86 E C -1.508 175.161 176.600 0.115 0.000 0.958 86 E CA -1.272 55.189 56.400 0.102 0.000 0.779 86 E CB 1.498 31.287 29.700 0.148 0.000 1.278 86 E HN 0.289 nan 8.360 nan 0.000 0.456 87 K N 0.675 121.153 120.400 0.131 0.000 2.126 87 K HA 0.521 4.842 4.320 0.001 0.000 0.257 87 K C -1.210 175.533 176.600 0.239 0.000 1.007 87 K CA -0.450 55.925 56.287 0.146 0.000 0.928 87 K CB 0.692 33.254 32.500 0.103 0.000 1.013 87 K HN 0.458 nan 8.250 nan 0.000 0.473 88 F N 2.357 122.339 119.950 0.054 0.000 2.588 88 F HA 0.441 4.969 4.527 0.001 0.000 0.314 88 F C -2.498 173.336 175.800 0.056 0.000 1.134 88 F CA -1.861 56.177 58.000 0.062 0.000 0.961 88 F CB 1.145 40.172 39.000 0.045 0.000 1.239 88 F HN 0.423 nan 8.300 nan 0.000 0.448 89 P HA 0.832 nan 4.420 nan 0.000 0.282 89 P C -1.745 175.528 177.300 -0.046 0.000 1.259 89 P CA -0.554 62.182 63.100 -0.607 0.000 0.826 89 P CB 1.822 33.071 31.700 -0.752 0.000 1.064 90 A N 1.569 124.464 122.820 0.124 0.000 2.597 90 A HA 0.636 4.956 4.320 0.001 0.000 0.292 90 A C -3.097 174.490 177.584 0.005 0.000 1.057 90 A CA -1.175 50.902 52.037 0.067 0.000 0.674 90 A CB 0.679 19.713 19.000 0.057 0.000 1.278 90 A HN 0.362 nan 8.150 nan 0.000 0.416 91 P HA 0.442 nan 4.420 nan 0.000 0.271 91 P C -0.788 176.558 177.300 0.078 0.000 1.218 91 P CA -0.196 62.730 63.100 -0.289 0.000 0.780 91 P CB 1.148 32.610 31.700 -0.397 0.000 0.901 92 V N 2.623 122.655 119.914 0.197 0.000 2.841 92 V HA 0.340 4.460 4.120 0.001 0.000 0.310 92 V C -1.249 175.010 176.094 0.275 0.000 1.090 92 V CA -0.686 61.755 62.300 0.234 0.000 0.930 92 V CB 1.798 33.759 31.823 0.230 0.000 1.014 92 V HN 0.614 nan 8.190 nan 0.000 0.425 93 H N 6.635 125.793 119.070 0.147 0.000 2.476 93 H HA 0.594 5.151 4.556 0.001 0.000 0.328 93 H C -1.218 174.054 175.328 -0.094 0.000 1.073 93 H CA -0.324 55.779 56.048 0.093 0.000 1.229 93 H CB 1.461 31.396 29.762 0.288 0.000 1.432 93 H HN 0.601 nan 8.280 nan 0.000 0.477 94 I N 4.251 124.387 120.570 -0.724 0.000 2.689 94 I HA 0.269 4.440 4.170 0.001 0.000 0.299 94 I C -0.666 175.023 176.117 -0.713 0.000 1.059 94 I CA -0.665 60.243 61.300 -0.653 0.000 1.055 94 I CB 2.180 39.730 38.000 -0.749 0.000 1.243 94 I HN 0.521 nan 8.210 nan 0.000 0.425 95 c N 4.610 123.029 118.600 -0.301 0.000 2.642 95 c HA 0.623 5.194 4.570 0.001 0.000 0.344 95 c C -0.741 173.346 174.090 -0.005 0.000 1.110 95 c CA -0.648 55.602 56.329 -0.131 0.000 1.298 95 c CB 1.662 44.132 42.510 -0.068 0.000 1.827 95 c HN 0.536 nan 8.230 nan 0.000 0.467 96 V N 4.721 124.610 119.914 -0.042 0.000 2.623 96 V HA 0.871 4.992 4.120 0.001 0.000 0.304 96 V C -0.373 175.671 176.094 -0.084 0.000 1.054 96 V CA 0.109 62.307 62.300 -0.170 0.000 0.882 96 V CB 2.259 33.856 31.823 -0.378 0.000 1.002 96 V HN 1.046 nan 8.190 nan 0.000 0.424 97 S N 5.481 121.072 115.700 -0.181 0.000 2.536 97 S HA 0.830 5.301 4.470 0.001 0.000 0.298 97 S C -1.341 173.032 174.600 -0.378 0.000 1.083 97 S CA -0.663 57.340 58.200 -0.328 0.000 0.995 97 S CB 1.858 64.950 63.200 -0.180 0.000 1.058 97 S HN 1.087 nan 8.310 nan 0.000 0.488 98 W N 1.369 122.097 121.300 -0.953 0.000 3.032 98 W HA 0.655 5.316 4.660 0.001 0.000 0.335 98 W C -1.395 174.883 176.519 -0.401 0.000 1.154 98 W CA -0.572 56.407 57.345 -0.610 0.000 1.204 98 W CB 1.613 30.723 29.460 -0.583 0.000 1.416 98 W HN 0.883 nan 8.180 nan 0.000 0.521 99 E N 3.185 122.711 120.200 -1.124 0.000 2.244 99 E HA 0.217 4.568 4.350 0.001 0.000 0.260 99 E C 0.182 175.989 176.600 -1.322 0.000 0.884 99 E CA -0.119 55.718 56.400 -0.937 0.000 0.777 99 E CB 2.237 31.639 29.700 -0.498 0.000 1.197 99 E HN 0.418 nan 8.360 nan 0.000 0.416 100 S N 2.469 117.465 115.700 -1.173 0.000 2.359 100 S HA -0.192 4.279 4.470 0.001 0.000 0.224 100 S C 1.817 176.258 174.600 -0.265 0.000 1.035 100 S CA 2.304 60.074 58.200 -0.718 0.000 1.018 100 S CB -0.136 63.022 63.200 -0.071 0.000 0.876 100 S HN 0.650 nan 8.310 nan 0.000 0.448 101 S N 1.167 116.753 115.700 -0.191 0.000 2.387 101 S HA -0.129 4.342 4.470 0.001 0.000 0.230 101 S C 2.039 176.585 174.600 -0.089 0.000 1.035 101 S CA 1.754 59.904 58.200 -0.085 0.000 1.014 101 S CB -0.821 62.334 63.200 -0.074 0.000 0.836 101 S HN 0.766 nan 8.310 nan 0.000 0.466 102 S N -0.168 115.440 115.700 -0.152 0.000 2.497 102 S HA 0.504 4.975 4.470 0.001 0.000 0.221 102 S C 1.731 176.286 174.600 -0.075 0.000 1.037 102 S CA 0.590 58.729 58.200 -0.101 0.000 0.920 102 S CB -0.306 62.827 63.200 -0.111 0.000 0.800 102 S HN 1.487 nan 8.310 nan 0.000 0.505 103 G N 1.488 110.196 108.800 -0.154 0.000 2.184 103 G HA2 -0.199 3.762 3.960 0.001 0.000 0.264 103 G HA3 -0.199 3.762 3.960 0.001 0.000 0.264 103 G C 0.006 174.932 174.900 0.044 0.000 0.975 103 G CA 0.183 45.300 45.100 0.028 0.000 0.642 103 G HN 0.501 nan 8.290 nan 0.000 0.536 104 I N 1.720 122.224 120.570 -0.110 0.000 2.517 104 I HA 0.480 4.651 4.170 0.001 0.000 0.285 104 I C 1.015 177.142 176.117 0.017 0.000 1.106 104 I CA -0.213 61.071 61.300 -0.028 0.000 1.402 104 I CB 0.454 38.415 38.000 -0.065 0.000 1.399 104 I HN 0.394 nan 8.210 nan 0.000 0.535 105 A N 7.797 130.703 122.820 0.143 0.000 2.274 105 A HA 0.568 4.888 4.320 0.001 0.000 0.309 105 A C 0.075 177.651 177.584 -0.014 0.000 1.226 105 A CA -0.618 51.480 52.037 0.103 0.000 0.853 105 A CB 0.380 19.459 19.000 0.132 0.000 1.146 105 A HN 0.756 nan 8.150 nan 0.000 0.518 106 E N 2.190 122.344 120.200 -0.077 0.000 2.199 106 E HA 0.563 4.914 4.350 0.001 0.000 0.265 106 E C -1.661 174.873 176.600 -0.109 0.000 0.882 106 E CA -0.521 55.840 56.400 -0.065 0.000 0.759 106 E CB 1.343 31.041 29.700 -0.003 0.000 1.148 106 E HN 0.398 nan 8.360 nan 0.000 0.412 107 F N 2.164 122.074 119.950 -0.066 0.000 2.411 107 F HA 0.323 4.851 4.527 0.001 0.000 0.350 107 F C -0.535 175.150 175.800 -0.192 0.000 1.114 107 F CA -0.281 57.678 58.000 -0.068 0.000 1.135 107 F CB 0.720 39.652 39.000 -0.114 0.000 1.120 107 F HN 0.477 nan 8.300 nan 0.000 0.495 108 W N 5.482 126.784 121.300 0.003 0.000 2.532 108 W HA 0.561 5.221 4.660 0.001 0.000 0.321 108 W C -1.106 175.330 176.519 -0.139 0.000 1.037 108 W CA -0.753 56.551 57.345 -0.067 0.000 1.220 108 W CB 0.908 30.315 29.460 -0.088 0.000 1.361 108 W HN 0.053 nan 8.180 nan 0.000 0.468 109 I N 4.939 125.507 120.570 -0.003 0.000 2.330 109 I HA 0.124 4.295 4.170 0.001 0.000 0.289 109 I C 0.222 176.268 176.117 -0.119 0.000 1.001 109 I CA -1.038 60.196 61.300 -0.111 0.000 1.193 109 I CB 0.798 38.703 38.000 -0.158 0.000 1.345 109 I HN 0.551 nan 8.210 nan 0.000 0.461 110 N N 5.515 124.106 118.700 -0.182 0.000 2.716 110 N HA -0.222 4.518 4.740 0.001 0.000 0.250 110 N C 1.133 176.116 175.510 -0.879 0.000 1.033 110 N CA 1.215 53.943 53.050 -0.537 0.000 0.727 110 N CB -0.937 37.461 38.487 -0.148 0.000 0.950 110 N HN 1.117 nan 8.380 nan 0.000 0.541 111 G N -2.559 105.868 108.800 -0.621 0.000 2.199 111 G HA2 -0.304 3.657 3.960 0.001 0.000 0.254 111 G HA3 -0.304 3.657 3.960 0.001 0.000 0.254 111 G C 0.153 175.142 174.900 0.148 0.000 0.982 111 G CA 0.568 45.505 45.100 -0.272 0.000 0.632 111 G HN 0.497 nan 8.290 nan 0.000 0.529 112 T N 4.249 118.838 114.554 0.058 0.000 2.744 112 T HA 0.552 4.902 4.350 0.001 0.000 0.291 112 T C -2.274 172.318 174.700 -0.179 0.000 0.957 112 T CA -0.830 61.263 62.100 -0.011 0.000 1.002 112 T CB 2.392 71.224 68.868 -0.060 0.000 0.919 112 T HN 0.191 nan 8.240 nan 0.000 0.468 113 P HA 0.217 nan 4.420 nan 0.000 0.276 113 P C -0.185 176.809 177.300 -0.511 0.000 1.235 113 P CA -0.362 62.086 63.100 -1.087 0.000 0.772 113 P CB 0.765 31.643 31.700 -1.371 0.000 0.871 114 L N 2.672 123.665 121.223 -0.384 0.000 2.479 114 L HA 0.283 4.624 4.340 0.001 0.000 0.249 114 L C 0.775 177.543 176.870 -0.171 0.000 1.178 114 L CA -1.274 53.453 54.840 -0.187 0.000 0.811 114 L CB 0.194 42.213 42.059 -0.068 0.000 1.187 114 L HN 0.111 nan 8.230 nan 0.000 0.480 115 V N 1.150 121.008 119.914 -0.095 0.000 2.540 115 V HA -0.030 4.090 4.120 0.001 0.000 0.297 115 V C 0.555 176.628 176.094 -0.035 0.000 1.024 115 V CA -0.155 62.102 62.300 -0.070 0.000 1.105 115 V CB 0.057 31.855 31.823 -0.042 0.000 0.938 115 V HN 0.596 nan 8.190 nan 0.000 0.482 116 K N 4.626 124.997 120.400 -0.048 0.000 2.436 116 K HA 0.212 4.533 4.320 0.001 0.000 0.275 116 K C -0.083 176.531 176.600 0.023 0.000 0.999 116 K CA -0.041 56.238 56.287 -0.013 0.000 0.980 116 K CB 0.376 32.859 32.500 -0.029 0.000 0.919 116 K HN 0.497 nan 8.250 nan 0.000 0.484 117 K N 0.489 120.925 120.400 0.059 0.000 2.395 117 K HA 0.539 4.859 4.320 0.001 0.000 0.245 117 K C -0.297 176.357 176.600 0.089 0.000 1.017 117 K CA -0.945 55.385 56.287 0.071 0.000 0.852 117 K CB 2.179 34.736 32.500 0.096 0.000 1.311 117 K HN 0.780 nan 8.250 nan 0.000 0.452 118 G N 0.977 109.832 108.800 0.093 0.000 2.617 118 G HA2 0.717 4.678 3.960 0.001 0.000 0.306 118 G HA3 0.717 4.678 3.960 0.001 0.000 0.306 118 G C -1.069 173.924 174.900 0.155 0.000 1.360 118 G CA -0.709 44.468 45.100 0.128 0.000 0.983 118 G HN 0.482 nan 8.290 nan 0.000 0.496 119 L N -0.787 120.588 121.223 0.253 0.000 2.506 119 L HA 0.749 5.089 4.340 0.001 0.000 0.257 119 L C 0.261 177.371 176.870 0.401 0.000 0.964 119 L CA -1.375 53.620 54.840 0.257 0.000 0.836 119 L CB 2.058 44.214 42.059 0.162 0.000 1.384 119 L HN 0.638 nan 8.230 nan 0.000 0.410 120 R N 0.693 121.387 120.500 0.323 0.000 3.422 120 R HA -0.190 4.150 4.340 0.001 0.000 0.267 120 R C -0.052 176.544 176.300 0.493 0.000 1.074 120 R CA 0.916 57.202 56.100 0.311 0.000 0.718 120 R CB -1.326 29.050 30.300 0.127 0.000 1.157 120 R HN 0.964 nan 8.270 nan 0.000 0.440 121 Q N 0.299 120.296 119.800 0.330 0.000 2.262 121 Q HA 0.110 4.450 4.340 0.001 0.000 0.298 121 Q C 1.339 177.458 176.000 0.198 0.000 1.083 121 Q CA 1.635 57.564 55.803 0.211 0.000 0.962 121 Q CB 0.168 28.976 28.738 0.116 0.000 1.104 121 Q HN 0.533 nan 8.270 nan 0.000 0.376 122 G N 2.974 111.887 108.800 0.189 0.000 2.218 122 G HA2 -0.321 3.640 3.960 0.001 0.000 0.216 122 G HA3 -0.321 3.640 3.960 0.001 0.000 0.216 122 G C -0.546 174.401 174.900 0.079 0.000 0.994 122 G CA -0.010 45.149 45.100 0.098 0.000 0.637 122 G HN 0.661 nan 8.290 nan 0.000 0.505 123 Y N 1.504 121.904 120.300 0.168 0.000 2.336 123 Y HA 0.632 5.183 4.550 0.001 0.000 0.331 123 Y C -0.501 175.739 175.900 0.567 0.000 1.211 123 Y CA -1.131 57.092 58.100 0.206 0.000 1.346 123 Y CB 0.368 38.961 38.460 0.221 0.000 1.271 123 Y HN 0.001 nan 8.280 nan 0.000 0.538 124 F N 5.100 124.857 119.950 -0.320 0.000 2.467 124 F HA 0.304 4.831 4.527 0.001 0.000 0.336 124 F C -0.307 175.175 175.800 -0.530 0.000 1.123 124 F CA -1.632 56.238 58.000 -0.217 0.000 0.964 124 F CB 1.088 40.007 39.000 -0.136 0.000 1.136 124 F HN 0.277 nan 8.300 nan 0.000 0.447 125 V N 4.587 124.518 119.914 0.029 0.000 2.439 125 V HA 0.230 4.351 4.120 0.001 0.000 0.271 125 V C 0.523 176.645 176.094 0.048 0.000 1.040 125 V CA -0.357 61.922 62.300 -0.035 0.000 1.002 125 V CB 0.215 32.015 31.823 -0.038 0.000 1.000 125 V HN 0.662 nan 8.190 nan 0.000 0.477 126 E N 4.507 124.739 120.200 0.054 0.000 2.437 126 E HA 0.255 4.606 4.350 0.001 0.000 0.263 126 E C 0.507 177.221 176.600 0.190 0.000 1.030 126 E CA 0.667 57.127 56.400 0.101 0.000 0.934 126 E CB 1.323 31.073 29.700 0.084 0.000 0.943 126 E HN 0.993 nan 8.360 nan 0.000 0.444 127 A N 2.309 125.203 122.820 0.123 0.000 2.250 127 A HA 0.146 4.466 4.320 0.001 0.000 0.283 127 A C -0.004 177.625 177.584 0.075 0.000 1.206 127 A CA -0.253 51.855 52.037 0.117 0.000 0.840 127 A CB 0.271 19.318 19.000 0.079 0.000 1.220 127 A HN 0.746 nan 8.150 nan 0.000 0.505 128 Q N -1.153 118.681 119.800 0.057 0.000 2.447 128 Q HA -0.130 4.211 4.340 0.001 0.000 0.348 128 Q C -2.261 173.775 176.000 0.059 0.000 1.421 128 Q CA 0.464 56.298 55.803 0.051 0.000 0.978 128 Q CB -1.591 27.181 28.738 0.056 0.000 1.191 128 Q HN 0.637 nan 8.270 nan 0.000 0.371 129 P HA 0.216 nan 4.420 nan 0.000 0.281 129 P C -0.620 176.613 177.300 -0.111 0.000 1.264 129 P CA -0.307 62.660 63.100 -0.223 0.000 0.824 129 P CB 1.000 32.078 31.700 -1.037 0.000 1.092 130 K N 1.535 121.879 120.400 -0.093 0.000 2.265 130 K HA 0.513 4.834 4.320 0.001 0.000 0.267 130 K C -0.301 176.129 176.600 -0.284 0.000 0.994 130 K CA -0.585 55.542 56.287 -0.268 0.000 0.860 130 K CB 0.910 33.129 32.500 -0.468 0.000 1.099 130 K HN 0.434 nan 8.250 nan 0.000 0.448 131 I N 3.811 124.211 120.570 -0.284 0.000 2.355 131 I HA 0.228 4.398 4.170 0.001 0.000 0.288 131 I C -0.302 175.651 176.117 -0.274 0.000 0.999 131 I CA -1.036 60.050 61.300 -0.356 0.000 1.163 131 I CB 1.617 39.410 38.000 -0.345 0.000 1.316 131 I HN 0.273 nan 8.210 nan 0.000 0.454 132 V N 6.738 126.473 119.914 -0.298 0.000 2.823 132 V HA 0.623 4.744 4.120 0.001 0.000 0.312 132 V C -1.447 174.474 176.094 -0.288 0.000 1.072 132 V CA -0.669 61.509 62.300 -0.203 0.000 0.937 132 V CB 2.185 33.922 31.823 -0.143 0.000 1.013 132 V HN 0.491 nan 8.190 nan 0.000 0.430 133 L N 5.249 126.355 121.223 -0.195 0.000 2.307 133 L HA 0.961 5.302 4.340 0.001 0.000 0.284 133 L C 1.064 177.719 176.870 -0.358 0.000 1.023 133 L CA 1.325 56.032 54.840 -0.221 0.000 0.810 133 L CB 1.098 43.157 42.059 0.000 0.000 1.231 133 L HN 1.259 nan 8.230 nan 0.000 0.423 134 G N 1.828 110.252 108.800 -0.628 0.000 2.284 134 G HA2 -0.145 3.816 3.960 0.001 0.000 0.216 134 G HA3 -0.145 3.816 3.960 0.001 0.000 0.216 134 G C 0.245 174.878 174.900 -0.445 0.000 1.009 134 G CA -0.306 44.279 45.100 -0.860 0.000 0.625 134 G HN 0.471 nan 8.290 nan 0.000 0.501 135 Q N -0.140 119.377 119.800 -0.471 0.000 2.528 135 Q HA 0.618 4.958 4.340 0.001 0.000 0.289 135 Q C -1.245 174.565 176.000 -0.317 0.000 1.091 135 Q CA -0.775 54.720 55.803 -0.514 0.000 0.797 135 Q CB 1.792 29.754 28.738 -1.293 0.000 1.466 135 Q HN 0.273 nan 8.270 nan 0.000 0.436 136 E N 1.691 121.820 120.200 -0.118 0.000 2.133 136 E HA 0.216 4.567 4.350 0.001 0.000 0.274 136 E C -1.027 175.695 176.600 0.204 0.000 0.930 136 E CA -0.344 56.084 56.400 0.046 0.000 0.770 136 E CB 1.093 30.861 29.700 0.113 0.000 1.104 136 E HN 0.403 nan 8.360 nan 0.000 0.403 137 Q N 2.648 122.556 119.800 0.180 0.000 2.288 137 Q HA 0.162 4.502 4.340 0.001 0.000 0.254 137 Q C -0.236 175.799 176.000 0.057 0.000 0.932 137 Q CA -0.239 55.677 55.803 0.187 0.000 0.902 137 Q CB 1.132 29.938 28.738 0.113 0.000 1.203 137 Q HN 0.357 nan 8.270 nan 0.000 0.415 138 D N 0.008 120.414 120.400 0.010 0.000 2.449 138 D HA 0.048 4.689 4.640 0.001 0.000 0.210 138 D C -0.116 176.171 176.300 -0.021 0.000 1.094 138 D CA 0.451 54.441 54.000 -0.017 0.000 0.846 138 D CB 0.766 41.551 40.800 -0.025 0.000 1.003 138 D HN 0.485 nan 8.370 nan 0.000 0.504 139 S N -0.892 114.785 115.700 -0.038 0.000 2.632 139 S HA 0.304 4.774 4.470 0.001 0.000 0.289 139 S C -0.601 174.021 174.600 0.036 0.000 1.115 139 S CA -0.822 57.370 58.200 -0.013 0.000 0.889 139 S CB 1.422 64.584 63.200 -0.064 0.000 1.116 139 S HN -0.007 nan 8.310 nan 0.000 0.486 140 Y N 1.994 122.251 120.300 -0.071 0.000 2.643 140 Y HA 0.385 4.936 4.550 0.001 0.000 0.353 140 Y C 1.472 177.322 175.900 -0.082 0.000 1.257 140 Y CA 0.737 58.799 58.100 -0.064 0.000 1.779 140 Y CB -0.932 37.499 38.460 -0.048 0.000 1.495 140 Y HN 1.324 nan 8.280 nan 0.000 0.466 141 G N 2.441 111.098 108.800 -0.238 0.000 2.176 141 G HA2 -0.125 3.835 3.960 0.001 0.000 0.232 141 G HA3 -0.125 3.835 3.960 0.001 0.000 0.232 141 G C 0.362 175.080 174.900 -0.303 0.000 0.986 141 G CA -0.097 44.842 45.100 -0.268 0.000 0.643 141 G HN 1.274 nan 8.290 nan 0.000 0.522 142 G N -1.369 107.181 108.800 -0.416 0.000 2.896 142 G HA2 0.645 4.605 3.960 0.001 0.000 0.247 142 G HA3 0.645 4.605 3.960 0.001 0.000 0.247 142 G C 0.050 174.474 174.900 -0.793 0.000 1.187 142 G CA 0.480 45.022 45.100 -0.930 0.000 0.837 142 G HN 1.033 nan 8.290 nan 0.000 0.559 143 K N -0.369 119.639 120.400 -0.654 0.000 3.244 143 K HA -0.146 4.174 4.320 0.001 0.000 0.270 143 K C -0.513 175.980 176.600 -0.178 0.000 1.016 143 K CA -0.053 56.041 56.287 -0.321 0.000 0.754 143 K CB -1.320 31.081 32.500 -0.164 0.000 1.326 143 K HN 0.228 nan 8.250 nan 0.000 0.465 144 F N 0.535 120.445 119.950 -0.067 0.000 2.440 144 F HA 0.269 4.796 4.527 0.001 0.000 0.323 144 F C 1.106 176.891 175.800 -0.024 0.000 1.192 144 F CA -0.967 56.998 58.000 -0.060 0.000 1.252 144 F CB 0.449 39.401 39.000 -0.080 0.000 1.214 144 F HN 0.101 nan 8.300 nan 0.000 0.578 145 D N 0.486 121.007 120.400 0.202 0.000 2.542 145 D HA 0.180 4.821 4.640 0.001 0.000 0.252 145 D C 0.920 177.281 176.300 0.101 0.000 1.222 145 D CA -0.542 53.529 54.000 0.118 0.000 0.895 145 D CB 0.936 41.792 40.800 0.094 0.000 1.207 145 D HN 0.545 nan 8.370 nan 0.000 0.558 146 R N 2.160 122.711 120.500 0.086 0.000 2.154 146 R HA -0.175 4.166 4.340 0.001 0.000 0.248 146 R C 1.161 177.496 176.300 0.058 0.000 1.155 146 R CA 2.056 58.194 56.100 0.064 0.000 0.979 146 R CB -0.025 30.308 30.300 0.056 0.000 0.869 146 R HN 0.395 nan 8.270 nan 0.000 0.452 147 S N -0.955 114.786 115.700 0.069 0.000 2.650 147 S HA 0.029 4.500 4.470 0.001 0.000 0.219 147 S C 0.965 175.632 174.600 0.110 0.000 0.960 147 S CA 0.034 58.279 58.200 0.076 0.000 0.925 147 S CB 0.484 63.727 63.200 0.071 0.000 0.775 147 S HN 0.471 nan 8.310 nan 0.000 0.525 148 Q N 1.380 121.251 119.800 0.119 0.000 2.149 148 Q HA 0.203 4.543 4.340 0.001 0.000 0.221 148 Q C -0.200 175.875 176.000 0.124 0.000 0.807 148 Q CA -0.178 55.727 55.803 0.171 0.000 1.000 148 Q CB 1.111 29.986 28.738 0.228 0.000 1.157 148 Q HN 0.683 nan 8.270 nan 0.000 0.487 149 S N 0.166 115.902 115.700 0.060 0.000 2.562 149 S HA 0.234 4.705 4.470 0.001 0.000 0.281 149 S C -0.375 174.213 174.600 -0.019 0.000 1.333 149 S CA -0.568 57.624 58.200 -0.012 0.000 1.052 149 S CB 0.584 63.760 63.200 -0.041 0.000 0.884 149 S HN 0.214 nan 8.310 nan 0.000 0.506 150 F N 3.139 122.923 119.950 -0.277 0.000 2.411 150 F HA 0.540 5.067 4.527 0.001 0.000 0.355 150 F C -0.678 174.906 175.800 -0.359 0.000 1.117 150 F CA -1.009 56.751 58.000 -0.400 0.000 1.139 150 F CB 0.674 39.386 39.000 -0.479 0.000 1.120 150 F HN 0.447 nan 8.300 nan 0.000 0.493 151 V N 6.536 125.890 119.914 -0.933 0.000 2.409 151 V HA 0.912 5.032 4.120 0.001 0.000 0.291 151 V C 0.224 175.693 176.094 -1.043 0.000 1.020 151 V CA 0.109 61.977 62.300 -0.719 0.000 0.848 151 V CB 0.496 32.081 31.823 -0.396 0.000 0.990 151 V HN 1.145 nan 8.190 nan 0.000 0.430 152 G N 4.708 113.075 108.800 -0.720 0.000 2.356 152 G HA2 0.239 4.200 3.960 0.001 0.000 0.266 152 G HA3 0.239 4.200 3.960 0.001 0.000 0.266 152 G C -1.538 173.390 174.900 0.047 0.000 1.312 152 G CA -0.755 44.037 45.100 -0.515 0.000 0.922 152 G HN 0.556 nan 8.290 nan 0.000 0.480 153 E N -0.364 120.014 120.200 0.297 0.000 2.222 153 E HA 0.660 5.011 4.350 0.001 0.000 0.267 153 E C -0.706 176.335 176.600 0.735 0.000 0.884 153 E CA -0.657 56.077 56.400 0.557 0.000 0.764 153 E CB 2.606 32.643 29.700 0.561 0.000 1.169 153 E HN 0.447 nan 8.360 nan 0.000 0.413 154 I N 1.575 122.561 120.570 0.693 0.000 2.569 154 I HA 0.693 4.864 4.170 0.001 0.000 0.296 154 I C 0.286 176.543 176.117 0.234 0.000 1.028 154 I CA -0.707 60.875 61.300 0.470 0.000 1.082 154 I CB 2.083 40.282 38.000 0.333 0.000 1.264 154 I HN 0.659 nan 8.210 nan 0.000 0.429 155 G N 1.969 110.716 108.800 -0.089 0.000 2.663 155 G HA2 0.399 4.360 3.960 0.001 0.000 0.299 155 G HA3 0.399 4.360 3.960 0.001 0.000 0.299 155 G C -1.151 173.114 174.900 -1.057 0.000 1.372 155 G CA -0.471 44.085 45.100 -0.906 0.000 0.781 155 G HN 0.542 nan 8.290 nan 0.000 0.491 156 D N -1.044 118.256 120.400 -1.833 0.000 2.708 156 D HA -0.141 4.500 4.640 0.001 0.000 0.236 156 D C 0.227 176.323 176.300 -0.340 0.000 1.146 156 D CA 0.613 54.135 54.000 -0.797 0.000 0.662 156 D CB -0.606 40.110 40.800 -0.139 0.000 1.059 156 D HN 0.337 nan 8.370 nan 0.000 0.428 157 L N 0.886 121.728 121.223 -0.634 0.000 2.313 157 L HA 0.370 4.711 4.340 0.001 0.000 0.282 157 L C -0.817 175.867 176.870 -0.310 0.000 1.092 157 L CA -0.385 54.380 54.840 -0.126 0.000 0.831 157 L CB -0.133 41.919 42.059 -0.012 0.000 1.159 157 L HN 0.017 nan 8.230 nan 0.000 0.442 158 Y N 5.367 125.655 120.300 -0.019 0.000 2.492 158 Y HA 0.633 5.184 4.550 0.001 0.000 0.346 158 Y C -0.042 175.591 175.900 -0.445 0.000 0.997 158 Y CA -0.657 57.239 58.100 -0.339 0.000 1.025 158 Y CB 2.101 40.167 38.460 -0.656 0.000 1.263 158 Y HN 0.615 nan 8.280 nan 0.000 0.454 159 M N 3.676 123.056 119.600 -0.366 0.000 2.267 159 M HA 0.455 4.935 4.480 0.001 0.000 0.289 159 M C -2.203 174.009 176.300 -0.146 0.000 1.043 159 M CA -0.294 54.935 55.300 -0.119 0.000 0.928 159 M CB 1.881 34.501 32.600 0.034 0.000 1.613 159 M HN 0.690 nan 8.290 nan 0.000 0.450 160 W N 2.663 124.072 121.300 0.182 0.000 2.639 160 W HA 0.313 4.974 4.660 0.001 0.000 0.347 160 W C -0.169 176.447 176.519 0.161 0.000 1.067 160 W CA -0.430 57.002 57.345 0.145 0.000 1.218 160 W CB 1.535 31.056 29.460 0.101 0.000 1.393 160 W HN 0.658 nan 8.180 nan 0.000 0.557 161 D N 0.080 120.681 120.400 0.336 0.000 2.889 161 D HA 0.095 4.736 4.640 0.001 0.000 0.243 161 D C 0.019 176.430 176.300 0.185 0.000 1.270 161 D CA -0.039 54.110 54.000 0.249 0.000 0.838 161 D CB -0.159 40.741 40.800 0.166 0.000 1.040 161 D HN 0.170 nan 8.370 nan 0.000 0.480 162 S N -1.827 113.989 115.700 0.193 0.000 2.607 162 S HA 0.537 5.007 4.470 0.001 0.000 0.273 162 S C -0.695 173.905 174.600 -0.000 0.000 1.148 162 S CA -0.964 57.273 58.200 0.062 0.000 0.833 162 S CB 1.570 64.782 63.200 0.021 0.000 1.130 162 S HN -0.064 nan 8.310 nan 0.000 0.470 163 V N 2.526 122.390 119.914 -0.083 0.000 2.427 163 V HA 0.295 4.415 4.120 0.001 0.000 0.268 163 V C -0.321 175.663 176.094 -0.184 0.000 1.046 163 V CA -0.527 61.688 62.300 -0.142 0.000 0.970 163 V CB 0.173 31.905 31.823 -0.152 0.000 1.001 163 V HN 0.719 nan 8.190 nan 0.000 0.476 164 L N 8.924 129.982 121.223 -0.275 0.000 2.416 164 L HA 0.390 4.730 4.340 0.001 0.000 0.272 164 L C -1.843 174.849 176.870 -0.297 0.000 1.161 164 L CA -1.349 53.263 54.840 -0.380 0.000 0.845 164 L CB 0.185 41.880 42.059 -0.606 0.000 1.119 164 L HN 0.434 nan 8.230 nan 0.000 0.464 165 P HA 0.109 nan 4.420 nan 0.000 0.270 165 P C -1.989 175.123 177.300 -0.312 0.000 1.223 165 P CA -0.915 62.058 63.100 -0.210 0.000 0.785 165 P CB 0.030 31.627 31.700 -0.171 0.000 0.923 166 P HA -0.210 nan 4.420 nan 0.000 0.217 166 P C 1.407 178.485 177.300 -0.370 0.000 1.148 166 P CA 1.340 64.163 63.100 -0.462 0.000 0.828 166 P CB 0.070 31.700 31.700 -0.116 0.000 0.783 167 E N -0.393 119.669 120.200 -0.230 0.000 2.097 167 E HA -0.208 4.143 4.350 0.001 0.000 0.196 167 E C 1.701 178.167 176.600 -0.223 0.000 1.000 167 E CA 1.534 57.826 56.400 -0.181 0.000 0.804 167 E CB -0.565 29.055 29.700 -0.134 0.000 0.740 167 E HN 0.167 nan 8.360 nan 0.000 0.454 168 N N -0.276 118.252 118.700 -0.287 0.000 2.376 168 N HA -0.042 4.699 4.740 0.001 0.000 0.177 168 N C 1.615 176.911 175.510 -0.357 0.000 1.024 168 N CA 0.642 53.506 53.050 -0.310 0.000 0.893 168 N CB 0.041 38.298 38.487 -0.383 0.000 0.980 168 N HN 0.231 nan 8.380 nan 0.000 0.439 169 I N 1.027 121.318 120.570 -0.464 0.000 2.179 169 I HA -0.201 3.970 4.170 0.001 0.000 0.242 169 I C 2.298 178.251 176.117 -0.272 0.000 1.088 169 I CA 0.765 61.776 61.300 -0.482 0.000 1.357 169 I CB -1.036 36.387 38.000 -0.961 0.000 1.051 169 I HN 0.082 nan 8.210 nan 0.000 0.409 170 L N 0.652 121.716 121.223 -0.265 0.000 2.042 170 L HA -0.188 4.153 4.340 0.001 0.000 0.210 170 L C 2.763 179.599 176.870 -0.056 0.000 1.076 170 L CA 1.863 56.648 54.840 -0.091 0.000 0.749 170 L CB -0.851 41.157 42.059 -0.085 0.000 0.893 170 L HN 0.122 nan 8.230 nan 0.000 0.432 171 S N -1.112 114.522 115.700 -0.111 0.000 2.368 171 S HA -0.143 4.327 4.470 0.001 0.000 0.225 171 S C 2.128 176.665 174.600 -0.105 0.000 1.030 171 S CA 1.136 59.273 58.200 -0.105 0.000 0.999 171 S CB -0.405 62.726 63.200 -0.114 0.000 0.844 171 S HN 0.659 nan 8.310 nan 0.000 0.459 172 A N 0.401 123.168 122.820 -0.089 0.000 1.883 172 A HA -0.125 4.196 4.320 0.001 0.000 0.217 172 A C 2.031 179.534 177.584 -0.137 0.000 1.186 172 A CA 1.896 53.916 52.037 -0.028 0.000 0.624 172 A CB -1.278 17.795 19.000 0.121 0.000 0.822 172 A HN 0.727 nan 8.150 nan 0.000 0.444 173 Y N 0.641 120.701 120.300 -0.400 0.000 2.256 173 Y HA -0.176 4.374 4.550 0.001 0.000 0.288 173 Y C 2.117 177.768 175.900 -0.414 0.000 1.155 173 Y CA 2.099 59.730 58.100 -0.782 0.000 1.203 173 Y CB -0.348 37.858 38.460 -0.423 0.000 0.980 173 Y HN 0.464 nan 8.280 nan 0.000 0.530 174 Q N -0.797 118.785 119.800 -0.364 0.000 2.360 174 Q HA 0.198 4.539 4.340 0.001 0.000 0.202 174 Q C 1.093 176.937 176.000 -0.260 0.000 0.915 174 Q CA 0.525 56.106 55.803 -0.369 0.000 0.943 174 Q CB 0.295 28.907 28.738 -0.210 0.000 1.064 174 Q HN 0.673 nan 8.270 nan 0.000 0.511 175 G N 0.827 109.495 108.800 -0.219 0.000 2.134 175 G HA2 -0.177 3.783 3.960 0.001 0.000 0.209 175 G HA3 -0.177 3.783 3.960 0.001 0.000 0.209 175 G C 0.143 174.988 174.900 -0.090 0.000 0.993 175 G CA 0.159 45.177 45.100 -0.137 0.000 0.669 175 G HN 0.226 nan 8.290 nan 0.000 0.519 176 T N 2.029 116.525 114.554 -0.097 0.000 3.305 176 T HA 0.507 4.857 4.350 0.001 0.000 0.348 176 T C -2.666 171.979 174.700 -0.093 0.000 1.394 176 T CA -0.743 61.310 62.100 -0.077 0.000 1.549 176 T CB 2.466 71.294 68.868 -0.066 0.000 0.962 176 T HN 0.191 nan 8.240 nan 0.000 0.609 177 P HA 0.430 nan 4.420 nan 0.000 0.278 177 P C -0.297 176.969 177.300 -0.056 0.000 1.258 177 P CA -0.937 62.080 63.100 -0.138 0.000 0.811 177 P CB 0.732 32.176 31.700 -0.426 0.000 1.063 178 L N 3.240 124.529 121.223 0.110 0.000 2.417 178 L HA 0.334 4.675 4.340 0.001 0.000 0.268 178 L C -2.070 174.984 176.870 0.306 0.000 1.158 178 L CA -1.827 53.129 54.840 0.193 0.000 0.819 178 L CB -0.415 41.750 42.059 0.178 0.000 1.112 178 L HN 0.311 nan 8.230 nan 0.000 0.458 179 P HA 0.115 nan 4.420 nan 0.000 0.264 179 P C -1.320 176.091 177.300 0.186 0.000 1.193 179 P CA -0.160 63.037 63.100 0.161 0.000 0.763 179 P CB 0.526 32.299 31.700 0.122 0.000 0.810 180 A N 3.668 126.475 122.820 -0.022 0.000 2.312 180 A HA 0.437 4.758 4.320 0.001 0.000 0.328 180 A C 0.891 178.416 177.584 -0.098 0.000 1.158 180 A CA -0.577 51.239 52.037 -0.370 0.000 0.821 180 A CB 0.394 18.926 19.000 -0.780 0.000 1.170 180 A HN 0.620 nan 8.150 nan 0.000 0.490 181 N N 0.962 119.635 118.700 -0.045 0.000 2.177 181 N HA 0.121 4.862 4.740 0.001 0.000 0.218 181 N C 0.342 175.876 175.510 0.040 0.000 1.182 181 N CA 0.257 53.327 53.050 0.034 0.000 0.882 181 N CB -0.006 38.534 38.487 0.089 0.000 1.052 181 N HN 0.542 nan 8.380 nan 0.000 0.519 182 I N -0.930 119.654 120.570 0.023 0.000 3.300 182 I HA 0.217 4.387 4.170 0.001 0.000 0.279 182 I C -0.506 175.636 176.117 0.043 0.000 1.172 182 I CA 0.341 61.678 61.300 0.062 0.000 1.431 182 I CB 0.393 38.461 38.000 0.113 0.000 1.240 182 I HN -0.043 nan 8.210 nan 0.000 0.453 183 L N 0.832 122.049 121.223 -0.010 0.000 2.493 183 L HA 0.491 4.831 4.340 0.001 0.000 0.265 183 L C -1.563 175.252 176.870 -0.092 0.000 0.954 183 L CA -0.245 54.594 54.840 -0.002 0.000 0.844 183 L CB 1.714 43.818 42.059 0.074 0.000 1.302 183 L HN -0.072 nan 8.230 nan 0.000 0.405 184 D N 1.930 122.273 120.400 -0.095 0.000 2.616 184 D HA 0.081 4.721 4.640 0.001 0.000 0.238 184 D C 0.475 176.660 176.300 -0.191 0.000 1.354 184 D CA -0.402 53.519 54.000 -0.131 0.000 0.970 184 D CB 0.977 41.772 40.800 -0.009 0.000 1.369 184 D HN 0.609 nan 8.370 nan 0.000 0.585 185 W N 3.278 124.123 121.300 -0.758 0.000 2.341 185 W HA -0.179 4.482 4.660 0.001 0.000 0.283 185 W C 0.790 177.161 176.519 -0.248 0.000 1.215 185 W CA 0.933 57.959 57.345 -0.532 0.000 1.211 185 W CB 0.492 29.543 29.460 -0.683 0.000 1.131 185 W HN 0.569 nan 8.180 nan 0.000 0.552 186 Q N -1.033 118.738 119.800 -0.048 0.000 2.319 186 Q HA 0.160 4.501 4.340 0.001 0.000 0.202 186 Q C 0.395 176.303 176.000 -0.153 0.000 0.896 186 Q CA 0.288 56.063 55.803 -0.045 0.000 0.942 186 Q CB 0.707 29.508 28.738 0.104 0.000 1.083 186 Q HN 0.086 nan 8.270 nan 0.000 0.510 187 A N 0.960 123.643 122.820 -0.227 0.000 3.474 187 A HA 0.349 4.670 4.320 0.001 0.000 0.251 187 A C -1.285 176.119 177.584 -0.300 0.000 1.062 187 A CA -0.446 51.317 52.037 -0.457 0.000 0.945 187 A CB 0.219 18.909 19.000 -0.517 0.000 1.296 187 A HN 0.178 nan 8.150 nan 0.000 0.592 188 L N 0.824 121.933 121.223 -0.189 0.000 2.295 188 L HA 0.592 4.933 4.340 0.001 0.000 0.285 188 L C -0.385 176.558 176.870 0.121 0.000 1.035 188 L CA -0.291 54.529 54.840 -0.033 0.000 0.806 188 L CB 1.389 43.391 42.059 -0.094 0.000 1.214 188 L HN 0.421 nan 8.230 nan 0.000 0.426 189 N N 4.019 122.787 118.700 0.113 0.000 2.501 189 N HA 0.372 5.113 4.740 0.001 0.000 0.245 189 N C -1.660 173.933 175.510 0.139 0.000 0.974 189 N CA -0.159 52.927 53.050 0.060 0.000 0.941 189 N CB 0.381 38.884 38.487 0.027 0.000 1.122 189 N HN 0.493 nan 8.380 nan 0.000 0.507 190 Y N -0.233 120.061 120.300 -0.011 0.000 2.597 190 Y HA 0.610 5.161 4.550 0.001 0.000 0.340 190 Y C -1.114 174.762 175.900 -0.040 0.000 1.097 190 Y CA -1.171 56.919 58.100 -0.016 0.000 1.037 190 Y CB 1.080 39.554 38.460 0.025 0.000 1.305 190 Y HN 0.214 nan 8.280 nan 0.000 0.463 191 E N 2.982 123.208 120.200 0.043 0.000 2.182 191 E HA 0.427 4.778 4.350 0.001 0.000 0.258 191 E C -1.094 175.503 176.600 -0.006 0.000 0.879 191 E CA -0.658 55.720 56.400 -0.037 0.000 0.754 191 E CB 2.264 31.930 29.700 -0.056 0.000 1.162 191 E HN 0.583 nan 8.360 nan 0.000 0.419 192 I N 3.611 124.190 120.570 0.014 0.000 2.517 192 I HA 0.047 4.218 4.170 0.001 0.000 0.285 192 I C 0.308 176.338 176.117 -0.144 0.000 1.106 192 I CA 0.191 61.442 61.300 -0.083 0.000 1.402 192 I CB 0.155 38.142 38.000 -0.022 0.000 1.399 192 I HN 0.252 nan 8.210 nan 0.000 0.535 193 R N 5.542 125.879 120.500 -0.271 0.000 2.388 193 R HA 0.581 4.921 4.340 0.001 0.000 0.314 193 R C 0.238 176.430 176.300 -0.181 0.000 0.959 193 R CA -0.201 55.725 56.100 -0.290 0.000 0.851 193 R CB 1.369 31.311 30.300 -0.597 0.000 1.168 193 R HN 0.957 nan 8.270 nan 0.000 0.472 194 G N 2.373 111.145 108.800 -0.047 0.000 2.484 194 G HA2 -0.330 3.630 3.960 0.001 0.000 0.225 194 G HA3 -0.330 3.630 3.960 0.001 0.000 0.225 194 G C -1.396 173.569 174.900 0.108 0.000 1.250 194 G CA -0.376 44.752 45.100 0.047 0.000 0.926 194 G HN 0.490 nan 8.290 nan 0.000 0.581 195 Y N 1.501 121.790 120.300 -0.018 0.000 2.804 195 Y HA 0.600 5.150 4.550 0.001 0.000 0.330 195 Y C 0.320 176.187 175.900 -0.054 0.000 1.092 195 Y CA -0.987 57.098 58.100 -0.024 0.000 1.315 195 Y CB 0.476 38.935 38.460 -0.001 0.000 1.188 195 Y HN 1.325 nan 8.280 nan 0.000 0.512 196 V N 6.582 126.400 119.914 -0.160 0.000 2.668 196 V HA 0.596 4.717 4.120 0.001 0.000 0.304 196 V C -1.529 174.419 176.094 -0.244 0.000 1.071 196 V CA -0.757 61.293 62.300 -0.417 0.000 0.894 196 V CB 1.500 32.943 31.823 -0.633 0.000 1.008 196 V HN 0.358 nan 8.190 nan 0.000 0.425 197 I N 6.369 126.788 120.570 -0.251 0.000 2.498 197 I HA 0.515 4.686 4.170 0.001 0.000 0.301 197 I C 0.194 176.311 176.117 0.000 0.000 0.984 197 I CA -0.849 60.407 61.300 -0.073 0.000 1.204 197 I CB 1.722 39.684 38.000 -0.063 0.000 1.362 197 I HN 0.594 nan 8.210 nan 0.000 0.471 198 I N 5.502 126.104 120.570 0.055 0.000 2.336 198 I HA 0.293 4.464 4.170 0.001 0.000 0.292 198 I C 0.220 176.353 176.117 0.025 0.000 0.991 198 I CA -0.408 60.920 61.300 0.048 0.000 1.227 198 I CB 0.721 38.736 38.000 0.026 0.000 1.366 198 I HN 0.331 nan 8.210 nan 0.000 0.466 199 K N 7.233 127.651 120.400 0.029 0.000 2.435 199 K HA 0.559 4.880 4.320 0.001 0.000 0.251 199 K C -2.654 173.964 176.600 0.029 0.000 0.954 199 K CA -1.847 54.463 56.287 0.038 0.000 0.820 199 K CB 2.436 34.975 32.500 0.066 0.000 1.292 199 K HN 0.150 nan 8.250 nan 0.000 0.436 200 P HA 0.043 nan 4.420 nan 0.000 0.270 200 P C -0.319 176.965 177.300 -0.026 0.000 1.223 200 P CA -0.599 62.497 63.100 -0.007 0.000 0.785 200 P CB 0.527 32.223 31.700 -0.006 0.000 0.923 201 L N 4.014 125.172 121.223 -0.107 0.000 2.295 201 L HA 0.130 4.471 4.340 0.001 0.000 0.288 201 L C 0.839 177.520 176.870 -0.314 0.000 1.079 201 L CA 0.066 54.721 54.840 -0.308 0.000 0.830 201 L CB 0.035 41.854 42.059 -0.400 0.000 1.200 201 L HN 0.235 nan 8.230 nan 0.000 0.438 202 V N 3.310 123.073 119.914 -0.251 0.000 3.528 202 V HA 0.182 4.303 4.120 0.001 0.000 0.294 202 V C 0.493 176.593 176.094 0.009 0.000 1.404 202 V CA 0.052 62.311 62.300 -0.069 0.000 1.065 202 V CB -0.209 31.663 31.823 0.082 0.000 0.904 202 V HN 0.864 nan 8.190 nan 0.000 0.435 203 W N -1.008 120.311 121.300 0.031 0.000 2.926 203 W HA 0.716 5.376 4.660 0.001 0.000 0.419 203 W C -0.311 176.163 176.519 -0.075 0.000 0.993 203 W CA -0.517 56.813 57.345 -0.024 0.000 2.025 203 W CB -0.297 29.129 29.460 -0.056 0.000 1.152 203 W HN 0.114 nan 8.180 nan 0.000 0.659 204 V N 0.000 119.856 119.914 -0.096 0.000 2.409 204 V HA 0.000 4.121 4.120 0.001 0.000 0.244 204 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 204 V CB 0.000 31.704 31.823 -0.199 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556