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 1xnk_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLTSSATGTH NGYYYSFWTD GQGNIRFNLE SGGQYSVTWS GNGNWVGGKG DATA SEQUENCE WNPGTDNRVI NYTADYRPNG NSYLAVYGWT RNPLIEYYVV ESFGTYDPST DATA SEQUENCE GATRMGSVTT DGGTYNIYRT QRVNAPSIEG TKTFYQYWSV RTSKRTGGTV DATA SEQUENCE TMANHFNAWR QAGLQLGSHD YQIVATEGYY SSGSATVNVG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.629 174.700 -0.119 0.000 1.109 2 T CA 0.000 62.024 62.100 -0.126 0.000 1.349 2 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 3 L N 2.608 123.747 121.223 -0.139 0.000 2.417 3 L HA 0.455 4.798 4.340 0.004 0.000 0.268 3 L C 1.715 178.553 176.870 -0.053 0.000 1.158 3 L CA -0.263 54.510 54.840 -0.112 0.000 0.819 3 L CB 0.736 42.677 42.059 -0.197 0.000 1.112 3 L HN 0.984 nan 8.230 nan 0.000 0.458 4 T N -3.349 111.204 114.554 -0.001 0.000 3.040 4 T HA 0.216 4.569 4.350 0.004 0.000 0.266 4 T C 0.338 175.062 174.700 0.039 0.000 1.005 4 T CA -0.154 61.953 62.100 0.011 0.000 0.906 4 T CB 0.492 69.356 68.868 -0.007 0.000 1.082 4 T HN 0.510 nan 8.240 nan 0.000 0.531 5 S N -0.390 115.362 115.700 0.086 0.000 2.655 5 S HA 0.526 4.998 4.470 0.004 0.000 0.266 5 S C -1.172 173.465 174.600 0.061 0.000 1.149 5 S CA -0.580 57.642 58.200 0.037 0.000 0.818 5 S CB 1.109 64.298 63.200 -0.017 0.000 1.130 5 S HN 0.265 nan 8.310 nan 0.000 0.476 6 S N 0.871 116.478 115.700 -0.154 0.000 2.563 6 S HA 0.594 5.066 4.470 0.004 0.000 0.284 6 S C 0.026 174.615 174.600 -0.017 0.000 1.331 6 S CA 0.465 58.523 58.200 -0.238 0.000 1.047 6 S CB 0.478 63.490 63.200 -0.313 0.000 0.859 6 S HN 1.193 nan 8.310 nan 0.000 0.514 7 A N 1.892 124.739 122.820 0.046 0.000 2.608 7 A HA 0.790 5.113 4.320 0.004 0.000 0.292 7 A C -0.397 177.180 177.584 -0.012 0.000 1.066 7 A CA -0.661 51.417 52.037 0.068 0.000 0.676 7 A CB 1.328 20.426 19.000 0.164 0.000 1.277 7 A HN 0.898 nan 8.150 nan 0.000 0.413 8 T N -1.749 112.701 114.554 -0.175 0.000 2.843 8 T HA 0.989 5.342 4.350 0.004 0.000 0.302 8 T C 0.076 174.241 174.700 -0.891 0.000 1.232 8 T CA 0.143 61.867 62.100 -0.627 0.000 1.009 8 T CB 1.430 70.093 68.868 -0.342 0.000 1.254 8 T HN 2.707 nan 8.240 nan 0.000 0.504 9 G N -0.280 107.668 108.800 -1.418 0.000 2.351 9 G HA2 0.447 4.410 3.960 0.004 0.000 0.279 9 G HA3 0.447 4.410 3.960 0.004 0.000 0.279 9 G C -1.111 173.322 174.900 -0.779 0.000 1.297 9 G CA -0.025 44.573 45.100 -0.836 0.000 0.886 9 G HN 1.105 nan 8.290 nan 0.000 0.493 10 T N -0.938 113.562 114.554 -0.090 0.000 2.876 10 T HA 0.676 5.029 4.350 0.004 0.000 0.289 10 T C -1.402 173.548 174.700 0.416 0.000 1.014 10 T CA -0.448 61.753 62.100 0.168 0.000 0.986 10 T CB 1.208 70.163 68.868 0.145 0.000 1.021 10 T HN 0.819 nan 8.240 nan 0.000 0.458 11 H N 4.315 123.572 119.070 0.310 0.000 2.840 11 H HA 0.273 4.831 4.556 0.004 0.000 0.340 11 H C -0.152 175.288 175.328 0.188 0.000 1.004 11 H CA -0.474 55.699 56.048 0.207 0.000 1.288 11 H CB 0.666 30.487 29.762 0.098 0.000 1.607 11 H HN 0.831 nan 8.280 nan 0.000 0.522 12 N N 3.430 121.989 118.700 -0.235 0.000 2.721 12 N HA -0.198 4.545 4.740 0.004 0.000 0.249 12 N C 1.073 176.612 175.510 0.048 0.000 1.072 12 N CA 1.585 54.553 53.050 -0.138 0.000 0.710 12 N CB -1.349 37.002 38.487 -0.225 0.000 0.993 12 N HN 1.072 nan 8.380 nan 0.000 0.547 13 G N -2.320 106.488 108.800 0.013 0.000 2.199 13 G HA2 -0.351 3.612 3.960 0.004 0.000 0.254 13 G HA3 -0.351 3.612 3.960 0.004 0.000 0.254 13 G C -0.283 174.460 174.900 -0.262 0.000 0.982 13 G CA 0.467 45.504 45.100 -0.105 0.000 0.632 13 G HN 0.451 nan 8.290 nan 0.000 0.529 14 Y N -0.291 120.015 120.300 0.010 0.000 2.352 14 Y HA 0.603 5.157 4.550 0.006 0.000 0.339 14 Y C 0.419 176.360 175.900 0.069 0.000 0.992 14 Y CA -1.419 56.648 58.100 -0.056 0.000 1.100 14 Y CB 1.045 39.442 38.460 -0.105 0.000 1.192 14 Y HN 0.244 nan 8.280 nan 0.000 0.458 15 Y N 5.032 125.349 120.300 0.028 0.000 2.480 15 Y HA 0.256 4.808 4.550 0.002 0.000 0.338 15 Y C -0.873 175.073 175.900 0.077 0.000 1.220 15 Y CA -0.731 57.377 58.100 0.013 0.000 1.430 15 Y CB 0.257 38.711 38.460 -0.011 0.000 1.311 15 Y HN 0.532 nan 8.280 nan 0.000 0.575 16 Y N 1.816 121.640 120.300 -0.794 0.000 2.477 16 Y HA 0.678 5.231 4.550 0.005 0.000 0.347 16 Y C -1.177 174.168 175.900 -0.925 0.000 0.981 16 Y CA -1.325 56.416 58.100 -0.598 0.000 1.033 16 Y CB 1.492 39.783 38.460 -0.281 0.000 1.245 16 Y HN 0.548 nan 8.280 nan 0.000 0.455 17 S N 3.987 119.415 115.700 -0.452 0.000 2.571 17 S HA 0.718 5.190 4.470 0.004 0.000 0.284 17 S C -2.229 172.284 174.600 -0.145 0.000 1.128 17 S CA -0.480 57.474 58.200 -0.409 0.000 0.970 17 S CB 0.759 63.577 63.200 -0.637 0.000 1.039 17 S HN 0.705 nan 8.310 nan 0.000 0.485 18 F N 5.427 125.210 119.950 -0.279 0.000 2.536 18 F HA 0.733 5.262 4.527 0.003 0.000 0.322 18 F C -1.743 174.030 175.800 -0.046 0.000 1.144 18 F CA -1.085 56.710 58.000 -0.341 0.000 0.924 18 F CB 1.113 39.673 39.000 -0.734 0.000 1.181 18 F HN 0.744 nan 8.300 nan 0.000 0.438 19 W N 6.879 127.842 121.300 -0.562 0.000 2.656 19 W HA 0.626 5.288 4.660 0.003 0.000 0.327 19 W C -1.501 174.660 176.519 -0.595 0.000 1.041 19 W CA -0.567 56.494 57.345 -0.473 0.000 1.229 19 W CB 1.905 31.294 29.460 -0.118 0.000 1.397 19 W HN 0.728 nan 8.180 nan 0.000 0.479 20 T N 3.805 117.487 114.554 -1.453 0.000 2.916 20 T HA 0.164 4.517 4.350 0.004 0.000 0.305 20 T C 0.147 174.050 174.700 -1.328 0.000 1.119 20 T CA -0.451 60.981 62.100 -1.114 0.000 1.008 20 T CB 1.175 69.585 68.868 -0.764 0.000 1.129 20 T HN 0.521 nan 8.240 nan 0.000 0.480 21 D N 1.632 121.508 120.400 -0.873 0.000 2.328 21 D HA 0.220 4.862 4.640 0.004 0.000 0.226 21 D C 1.557 177.685 176.300 -0.286 0.000 1.066 21 D CA 0.723 54.402 54.000 -0.534 0.000 0.861 21 D CB -0.517 40.205 40.800 -0.131 0.000 0.912 21 D HN 1.114 nan 8.370 nan 0.000 0.521 22 G N -0.412 108.212 108.800 -0.294 0.000 2.184 22 G HA2 -0.296 3.666 3.960 0.004 0.000 0.264 22 G HA3 -0.296 3.666 3.960 0.004 0.000 0.264 22 G C 0.238 175.077 174.900 -0.101 0.000 0.975 22 G CA 0.274 45.272 45.100 -0.170 0.000 0.642 22 G HN 0.415 nan 8.290 nan 0.000 0.536 23 Q N 0.215 119.959 119.800 -0.093 0.000 2.212 23 Q HA 0.604 4.946 4.340 0.004 0.000 0.238 23 Q C 1.005 176.965 176.000 -0.067 0.000 0.955 23 Q CA 0.404 56.161 55.803 -0.077 0.000 0.906 23 Q CB 0.861 29.541 28.738 -0.097 0.000 1.215 23 Q HN 1.670 nan 8.270 nan 0.000 0.478 24 G N 1.654 110.415 108.800 -0.065 0.000 2.752 24 G HA2 -0.226 3.737 3.960 0.004 0.000 0.234 24 G HA3 -0.226 3.737 3.960 0.004 0.000 0.234 24 G C -0.739 174.157 174.900 -0.007 0.000 1.367 24 G CA -0.553 44.527 45.100 -0.034 0.000 0.879 24 G HN 0.616 nan 8.290 nan 0.000 0.563 25 N N -0.188 118.525 118.700 0.022 0.000 2.400 25 N HA 0.700 5.442 4.740 0.004 0.000 0.288 25 N C -0.373 175.155 175.510 0.030 0.000 1.024 25 N CA -0.179 52.880 53.050 0.015 0.000 0.894 25 N CB 2.228 40.721 38.487 0.009 0.000 1.173 25 N HN 0.865 nan 8.380 nan 0.000 0.487 26 I N 0.641 121.204 120.570 -0.011 0.000 2.743 26 I HA 0.318 4.490 4.170 0.004 0.000 0.292 26 I C -1.476 174.596 176.117 -0.075 0.000 1.343 26 I CA -0.630 60.635 61.300 -0.058 0.000 1.038 26 I CB 1.835 39.731 38.000 -0.174 0.000 1.311 26 I HN 0.331 nan 8.210 nan 0.000 0.426 27 R N 6.664 127.101 120.500 -0.104 0.000 2.468 27 R HA 0.361 4.704 4.340 0.004 0.000 0.302 27 R C -1.683 174.505 176.300 -0.187 0.000 1.041 27 R CA -0.574 55.453 56.100 -0.121 0.000 0.899 27 R CB 1.897 32.145 30.300 -0.088 0.000 1.167 27 R HN 0.434 nan 8.270 nan 0.000 0.483 28 F N 3.710 123.381 119.950 -0.466 0.000 2.385 28 F HA 0.376 4.905 4.527 0.004 0.000 0.360 28 F C -0.431 175.124 175.800 -0.408 0.000 1.122 28 F CA -0.629 57.025 58.000 -0.575 0.000 1.090 28 F CB 0.879 39.121 39.000 -1.263 0.000 1.150 28 F HN 0.328 nan 8.300 nan 0.000 0.472 29 N N 7.605 126.071 118.700 -0.389 0.000 2.392 29 N HA 0.368 5.111 4.740 0.004 0.000 0.283 29 N C -1.141 174.223 175.510 -0.244 0.000 1.003 29 N CA -0.522 52.380 53.050 -0.246 0.000 0.892 29 N CB 2.461 40.833 38.487 -0.191 0.000 1.193 29 N HN 0.540 nan 8.380 nan 0.000 0.487 30 L N 1.825 122.902 121.223 -0.243 0.000 2.305 30 L HA 0.343 4.686 4.340 0.004 0.000 0.281 30 L C 0.833 177.633 176.870 -0.117 0.000 1.085 30 L CA -0.082 54.589 54.840 -0.281 0.000 0.813 30 L CB 0.630 42.210 42.059 -0.798 0.000 1.157 30 L HN 0.405 nan 8.230 nan 0.000 0.436 31 E N 1.129 121.366 120.200 0.063 0.000 2.449 31 E HA 0.403 4.756 4.350 0.004 0.000 0.254 31 E C -0.706 175.996 176.600 0.171 0.000 0.907 31 E CA -1.009 55.454 56.400 0.104 0.000 0.840 31 E CB 1.279 30.983 29.700 0.007 0.000 1.459 31 E HN 0.471 nan 8.360 nan 0.000 0.407 32 S N 0.571 116.316 115.700 0.074 0.000 2.558 32 S HA 0.221 4.693 4.470 0.004 0.000 0.291 32 S C 0.756 175.365 174.600 0.015 0.000 1.306 32 S CA 0.557 58.776 58.200 0.032 0.000 1.056 32 S CB 0.155 63.364 63.200 0.016 0.000 0.836 32 S HN 0.814 nan 8.310 nan 0.000 0.504 33 G N 3.135 111.941 108.800 0.009 0.000 2.651 33 G HA2 -0.287 3.676 3.960 0.004 0.000 0.315 33 G HA3 -0.287 3.676 3.960 0.004 0.000 0.315 33 G C 0.760 175.644 174.900 -0.027 0.000 1.258 33 G CA 0.131 45.268 45.100 0.061 0.000 1.002 33 G HN 1.416 nan 8.290 nan 0.000 0.551 34 G N 0.351 108.936 108.800 -0.359 0.000 3.440 34 G HA2 0.450 4.413 3.960 0.004 0.000 0.263 34 G HA3 0.450 4.413 3.960 0.004 0.000 0.263 34 G C 0.484 175.198 174.900 -0.310 0.000 1.236 34 G CA 1.105 45.669 45.100 -0.893 0.000 0.927 34 G HN 0.777 nan 8.290 nan 0.000 0.530 35 Q N 0.200 119.936 119.800 -0.107 0.000 2.235 35 Q HA 0.614 4.956 4.340 0.004 0.000 0.256 35 Q C -1.214 174.820 176.000 0.058 0.000 0.951 35 Q CA -1.119 54.650 55.803 -0.056 0.000 0.890 35 Q CB 1.400 30.095 28.738 -0.071 0.000 1.279 35 Q HN 0.388 nan 8.270 nan 0.000 0.444 36 Y N -1.437 118.797 120.300 -0.109 0.000 2.571 36 Y HA 0.730 5.283 4.550 0.005 0.000 0.341 36 Y C -1.500 174.242 175.900 -0.264 0.000 1.076 36 Y CA -0.971 56.993 58.100 -0.227 0.000 1.029 36 Y CB 1.530 39.822 38.460 -0.281 0.000 1.308 36 Y HN 0.434 nan 8.280 nan 0.000 0.461 37 S N 1.551 117.110 115.700 -0.236 0.000 2.542 37 S HA 0.793 5.266 4.470 0.004 0.000 0.293 37 S C -1.688 172.742 174.600 -0.283 0.000 1.089 37 S CA -0.783 57.284 58.200 -0.221 0.000 0.961 37 S CB 1.962 65.073 63.200 -0.148 0.000 1.062 37 S HN 0.955 nan 8.310 nan 0.000 0.483 38 V N 2.461 122.311 119.914 -0.106 0.000 2.851 38 V HA 0.740 4.862 4.120 0.004 0.000 0.307 38 V C -1.359 174.857 176.094 0.205 0.000 1.129 38 V CA -0.080 62.177 62.300 -0.072 0.000 0.932 38 V CB 2.310 34.052 31.823 -0.135 0.000 1.024 38 V HN 0.886 nan 8.190 nan 0.000 0.426 39 T N 6.939 121.570 114.554 0.129 0.000 2.841 39 T HA 0.707 5.059 4.350 0.004 0.000 0.285 39 T C -1.158 173.652 174.700 0.183 0.000 0.991 39 T CA -0.147 62.016 62.100 0.105 0.000 0.966 39 T CB 0.987 69.839 68.868 -0.027 0.000 0.962 39 T HN 0.967 nan 8.240 nan 0.000 0.438 40 W N 2.044 123.315 121.300 -0.049 0.000 3.062 40 W HA 0.813 5.476 4.660 0.005 0.000 0.336 40 W C -0.767 175.768 176.519 0.027 0.000 1.224 40 W CA -1.010 56.305 57.345 -0.050 0.000 1.159 40 W CB 0.782 30.199 29.460 -0.072 0.000 1.454 40 W HN 0.794 nan 8.180 nan 0.000 0.569 41 S N 0.841 116.640 115.700 0.165 0.000 2.655 41 S HA 0.812 5.284 4.470 0.004 0.000 0.266 41 S C -0.048 174.623 174.600 0.118 0.000 1.149 41 S CA -0.111 58.128 58.200 0.065 0.000 0.818 41 S CB 0.631 63.809 63.200 -0.036 0.000 1.130 41 S HN 2.751 nan 8.310 nan 0.000 0.476 42 G N 1.317 110.156 108.800 0.066 0.000 2.615 42 G HA2 -0.114 3.849 3.960 0.004 0.000 0.218 42 G HA3 -0.114 3.849 3.960 0.004 0.000 0.218 42 G C -0.844 174.039 174.900 -0.028 0.000 1.339 42 G CA -0.146 44.969 45.100 0.025 0.000 0.884 42 G HN 1.113 nan 8.290 nan 0.000 0.559 43 N N 1.825 120.427 118.700 -0.162 0.000 2.920 43 N HA 0.411 5.153 4.740 0.004 0.000 0.310 43 N C 0.625 175.663 175.510 -0.785 0.000 1.384 43 N CA 0.693 53.389 53.050 -0.589 0.000 1.083 43 N CB 0.773 39.020 38.487 -0.400 0.000 1.389 43 N HN 0.950 nan 8.380 nan 0.000 0.521 44 G N 0.049 108.634 108.800 -0.359 0.000 2.491 44 G HA2 0.314 4.276 3.960 0.004 0.000 0.327 44 G HA3 0.314 4.276 3.960 0.004 0.000 0.327 44 G C -0.584 174.332 174.900 0.027 0.000 1.189 44 G CA -0.630 44.385 45.100 -0.142 0.000 0.956 44 G HN 0.290 nan 8.290 nan 0.000 0.491 45 N N -0.025 118.802 118.700 0.212 0.000 2.461 45 N HA 0.465 5.208 4.740 0.004 0.000 0.284 45 N C -1.030 174.703 175.510 0.371 0.000 1.049 45 N CA -0.852 52.444 53.050 0.409 0.000 0.889 45 N CB 1.540 40.382 38.487 0.591 0.000 1.365 45 N HN 0.695 nan 8.380 nan 0.000 0.499 46 W N 2.486 123.871 121.300 0.141 0.000 3.074 46 W HA 0.676 5.338 4.660 0.004 0.000 0.332 46 W C -2.351 174.227 176.519 0.098 0.000 1.253 46 W CA -0.826 56.570 57.345 0.085 0.000 1.180 46 W CB 0.515 29.950 29.460 -0.041 0.000 1.445 46 W HN 0.154 nan 8.180 nan 0.000 0.573 47 V N 1.622 121.674 119.914 0.230 0.000 2.852 47 V HA 0.880 5.002 4.120 0.004 0.000 0.300 47 V C -0.689 175.616 176.094 0.351 0.000 1.205 47 V CA 0.421 62.726 62.300 0.008 0.000 0.940 47 V CB 1.453 33.192 31.823 -0.140 0.000 1.047 47 V HN 1.417 nan 8.190 nan 0.000 0.429 48 G N 2.895 111.948 108.800 0.422 0.000 2.601 48 G HA2 0.888 4.851 3.960 0.004 0.000 0.291 48 G HA3 0.888 4.851 3.960 0.004 0.000 0.291 48 G C -0.465 174.576 174.900 0.235 0.000 1.456 48 G CA 0.132 45.428 45.100 0.326 0.000 0.804 48 G HN 1.779 nan 8.290 nan 0.000 0.499 49 G N -0.808 107.970 108.800 -0.038 0.000 2.321 49 G HA2 0.561 4.524 3.960 0.004 0.000 0.296 49 G HA3 0.561 4.524 3.960 0.004 0.000 0.296 49 G C -1.757 173.041 174.900 -0.169 0.000 1.287 49 G CA -0.780 44.085 45.100 -0.392 0.000 0.846 49 G HN 0.590 nan 8.290 nan 0.000 0.508 50 K N -0.783 119.621 120.400 0.006 0.000 2.267 50 K HA 0.770 5.093 4.320 0.004 0.000 0.246 50 K C 0.242 176.871 176.600 0.049 0.000 0.954 50 K CA 0.012 56.354 56.287 0.093 0.000 0.824 50 K CB 2.180 34.760 32.500 0.133 0.000 1.167 50 K HN 1.134 nan 8.250 nan 0.000 0.431 51 G N 0.900 109.681 108.800 -0.031 0.000 2.649 51 G HA2 0.200 4.162 3.960 0.004 0.000 0.078 51 G HA3 0.200 4.162 3.960 0.004 0.000 0.078 51 G C -1.717 172.860 174.900 -0.539 0.000 1.110 51 G CA -0.605 44.252 45.100 -0.406 0.000 1.269 51 G HN 0.505 nan 8.290 nan 0.000 0.581 52 W N -0.055 121.443 121.300 0.331 0.000 3.031 52 W HA 0.701 5.362 4.660 0.002 0.000 0.337 52 W C -1.125 175.399 176.519 0.008 0.000 1.187 52 W CA -0.550 56.907 57.345 0.186 0.000 1.166 52 W CB 2.214 31.739 29.460 0.109 0.000 1.437 52 W HN 0.484 nan 8.180 nan 0.000 0.551 53 N N 2.288 121.038 118.700 0.085 0.000 2.655 53 N HA 0.295 5.038 4.740 0.004 0.000 0.277 53 N C -2.613 172.864 175.510 -0.055 0.000 1.177 53 N CA -0.931 51.999 53.050 -0.201 0.000 0.882 53 N CB 1.767 39.711 38.487 -0.906 0.000 1.481 53 N HN 0.036 nan 8.380 nan 0.000 0.547 54 P HA 0.422 nan 4.420 nan 0.000 0.276 54 P C 0.388 177.712 177.300 0.040 0.000 1.252 54 P CA -0.313 62.796 63.100 0.014 0.000 0.802 54 P CB 0.917 32.631 31.700 0.023 0.000 1.035 55 G N 0.078 108.893 108.800 0.026 0.000 2.580 55 G HA2 0.569 4.532 3.960 0.004 0.000 0.278 55 G HA3 0.569 4.532 3.960 0.004 0.000 0.278 55 G C -0.388 174.198 174.900 -0.523 0.000 1.212 55 G CA -0.267 44.777 45.100 -0.094 0.000 0.939 55 G HN 0.805 nan 8.290 nan 0.000 0.513 56 T N -3.149 111.034 114.554 -0.617 0.000 2.883 56 T HA 0.409 4.761 4.350 0.004 0.000 0.296 56 T C 0.015 174.355 174.700 -0.600 0.000 1.117 56 T CA -0.704 60.997 62.100 -0.665 0.000 1.006 56 T CB 2.319 70.987 68.868 -0.334 0.000 1.191 56 T HN 0.283 nan 8.240 nan 0.000 0.508 57 D N 0.303 120.460 120.400 -0.405 0.000 2.277 57 D HA -0.003 4.640 4.640 0.004 0.000 0.208 57 D C 0.703 176.961 176.300 -0.070 0.000 0.962 57 D CA 0.617 54.434 54.000 -0.306 0.000 0.865 57 D CB 0.159 40.790 40.800 -0.280 0.000 0.939 57 D HN 0.483 nan 8.370 nan 0.000 0.510 58 N N 0.729 119.362 118.700 -0.112 0.000 2.234 58 N HA 0.021 4.764 4.740 0.004 0.000 0.227 58 N C 0.298 175.746 175.510 -0.103 0.000 1.151 58 N CA -0.153 52.849 53.050 -0.080 0.000 0.865 58 N CB 1.336 39.773 38.487 -0.083 0.000 1.066 58 N HN 0.121 nan 8.380 nan 0.000 0.515 59 R N 1.077 121.490 120.500 -0.144 0.000 2.491 59 R HA 0.213 4.556 4.340 0.004 0.000 0.283 59 R C -0.637 175.583 176.300 -0.133 0.000 1.072 59 R CA 0.040 56.009 56.100 -0.217 0.000 1.048 59 R CB 0.631 30.695 30.300 -0.394 0.000 0.983 59 R HN -0.248 nan 8.270 nan 0.000 0.450 60 V N 7.399 127.245 119.914 -0.115 0.000 2.293 60 V HA 0.269 4.392 4.120 0.004 0.000 0.275 60 V C 0.178 176.283 176.094 0.019 0.000 1.021 60 V CA -0.547 61.739 62.300 -0.024 0.000 0.815 60 V CB 0.958 32.780 31.823 -0.002 0.000 1.025 60 V HN 0.681 nan 8.190 nan 0.000 0.448 61 I N 5.281 125.902 120.570 0.086 0.000 2.371 61 I HA 0.350 4.523 4.170 0.004 0.000 0.290 61 I C 0.036 176.343 176.117 0.317 0.000 1.028 61 I CA -0.041 61.403 61.300 0.240 0.000 1.345 61 I CB 0.776 38.962 38.000 0.310 0.000 1.407 61 I HN 0.533 nan 8.210 nan 0.000 0.501 62 N N 7.078 125.991 118.700 0.354 0.000 2.372 62 N HA 0.452 5.195 4.740 0.004 0.000 0.285 62 N C -1.201 174.523 175.510 0.358 0.000 1.008 62 N CA -0.475 52.748 53.050 0.290 0.000 0.880 62 N CB 2.158 40.760 38.487 0.192 0.000 1.239 62 N HN 0.510 nan 8.380 nan 0.000 0.484 63 Y N -1.347 119.043 120.300 0.150 0.000 2.644 63 Y HA 0.766 5.318 4.550 0.004 0.000 0.338 63 Y C -0.669 175.281 175.900 0.083 0.000 1.119 63 Y CA -1.042 57.129 58.100 0.118 0.000 1.060 63 Y CB 1.052 39.597 38.460 0.141 0.000 1.294 63 Y HN 0.384 nan 8.280 nan 0.000 0.472 64 T N -0.358 114.186 114.554 -0.016 0.000 2.903 64 T HA 0.955 5.308 4.350 0.004 0.000 0.299 64 T C -1.076 173.672 174.700 0.081 0.000 1.093 64 T CA -0.298 61.744 62.100 -0.097 0.000 1.002 64 T CB 1.548 70.386 68.868 -0.050 0.000 1.127 64 T HN 1.766 nan 8.240 nan 0.000 0.488 65 A N 1.314 124.182 122.820 0.079 0.000 2.540 65 A HA 0.645 4.968 4.320 0.004 0.000 0.297 65 A C -1.555 176.108 177.584 0.132 0.000 1.056 65 A CA -0.736 51.379 52.037 0.131 0.000 0.700 65 A CB 1.820 20.959 19.000 0.232 0.000 1.280 65 A HN 0.832 nan 8.150 nan 0.000 0.398 66 D N 1.537 122.008 120.400 0.118 0.000 2.485 66 D HA 0.340 4.983 4.640 0.004 0.000 0.229 66 D C -1.533 174.895 176.300 0.214 0.000 1.101 66 D CA 0.127 54.199 54.000 0.121 0.000 0.906 66 D CB 0.249 41.084 40.800 0.057 0.000 1.019 66 D HN 0.377 nan 8.370 nan 0.000 0.516 67 Y N 3.657 124.020 120.300 0.106 0.000 2.353 67 Y HA 0.395 4.948 4.550 0.005 0.000 0.340 67 Y C -0.350 175.631 175.900 0.135 0.000 0.972 67 Y CA -0.908 57.289 58.100 0.162 0.000 1.157 67 Y CB 0.656 39.237 38.460 0.202 0.000 1.157 67 Y HN 0.173 nan 8.280 nan 0.000 0.495 68 R N 7.876 128.315 120.500 -0.102 0.000 2.651 68 R HA 0.293 4.636 4.340 0.004 0.000 0.282 68 R C -2.848 173.272 176.300 -0.300 0.000 1.565 68 R CA -1.664 54.315 56.100 -0.202 0.000 1.661 68 R CB 0.671 30.906 30.300 -0.109 0.000 1.189 68 R HN 0.459 nan 8.270 nan 0.000 0.621 69 P HA 0.125 nan 4.420 nan 0.000 0.278 69 P C -1.109 176.127 177.300 -0.107 0.000 1.258 69 P CA -0.572 62.404 63.100 -0.206 0.000 0.811 69 P CB 1.229 32.779 31.700 -0.250 0.000 1.063 70 N N -0.070 118.628 118.700 -0.004 0.000 2.581 70 N HA 0.459 5.201 4.740 0.004 0.000 0.279 70 N C -0.194 175.384 175.510 0.114 0.000 1.124 70 N CA -0.168 52.889 53.050 0.013 0.000 0.833 70 N CB 0.605 39.058 38.487 -0.056 0.000 1.338 70 N HN 0.785 nan 8.380 nan 0.000 0.533 71 G N 2.554 111.435 108.800 0.135 0.000 2.445 71 G HA2 -0.251 3.711 3.960 0.004 0.000 0.212 71 G HA3 -0.251 3.711 3.960 0.004 0.000 0.212 71 G C -0.960 174.088 174.900 0.245 0.000 1.217 71 G CA -0.790 44.417 45.100 0.179 0.000 1.002 71 G HN 0.594 nan 8.290 nan 0.000 0.574 72 N N 1.151 120.012 118.700 0.268 0.000 2.402 72 N HA 0.507 5.249 4.740 0.004 0.000 0.259 72 N C -0.324 175.363 175.510 0.294 0.000 1.167 72 N CA 1.043 54.279 53.050 0.310 0.000 0.949 72 N CB 0.538 39.205 38.487 0.299 0.000 1.212 72 N HN 1.063 nan 8.380 nan 0.000 0.493 73 S N 3.370 119.261 115.700 0.318 0.000 2.547 73 S HA 0.639 5.112 4.470 0.004 0.000 0.270 73 S C -1.805 173.039 174.600 0.407 0.000 1.150 73 S CA -0.699 57.645 58.200 0.240 0.000 0.850 73 S CB 0.429 63.894 63.200 0.442 0.000 1.118 73 S HN 0.413 nan 8.310 nan 0.000 0.461 74 Y N 1.216 121.707 120.300 0.318 0.000 2.625 74 Y HA 0.865 5.418 4.550 0.004 0.000 0.338 74 Y C -1.646 174.309 175.900 0.092 0.000 1.123 74 Y CA -1.559 56.727 58.100 0.310 0.000 1.046 74 Y CB 0.795 39.423 38.460 0.279 0.000 1.299 74 Y HN 0.598 nan 8.280 nan 0.000 0.464 75 L N 2.393 123.752 121.223 0.227 0.000 2.349 75 L HA 0.996 5.338 4.340 0.004 0.000 0.278 75 L C -0.936 176.028 176.870 0.156 0.000 0.996 75 L CA -0.540 54.263 54.840 -0.062 0.000 0.825 75 L CB 1.027 42.793 42.059 -0.488 0.000 1.243 75 L HN 1.160 nan 8.230 nan 0.000 0.412 76 A N 3.767 126.699 122.820 0.187 0.000 2.601 76 A HA 0.684 5.006 4.320 0.004 0.000 0.291 76 A C -1.606 176.080 177.584 0.171 0.000 1.075 76 A CA -0.625 51.533 52.037 0.203 0.000 0.671 76 A CB 1.130 20.332 19.000 0.338 0.000 1.277 76 A HN 0.389 nan 8.150 nan 0.000 0.417 77 V N 1.503 121.503 119.914 0.144 0.000 2.530 77 V HA 0.426 4.549 4.120 0.004 0.000 0.282 77 V C -0.519 175.703 176.094 0.213 0.000 1.048 77 V CA 0.274 62.680 62.300 0.177 0.000 0.997 77 V CB 0.763 32.678 31.823 0.154 0.000 0.987 77 V HN 0.865 nan 8.190 nan 0.000 0.477 78 Y N 3.505 123.791 120.300 -0.025 0.000 2.457 78 Y HA 0.809 5.362 4.550 0.005 0.000 0.343 78 Y C 0.029 175.678 175.900 -0.418 0.000 0.994 78 Y CA -0.336 57.530 58.100 -0.390 0.000 1.031 78 Y CB 2.038 40.298 38.460 -0.334 0.000 1.246 78 Y HN 0.786 nan 8.280 nan 0.000 0.449 79 G N 2.363 110.163 108.800 -1.667 0.000 2.548 79 G HA2 0.483 4.445 3.960 0.004 0.000 0.301 79 G HA3 0.483 4.445 3.960 0.004 0.000 0.301 79 G C -2.525 171.314 174.900 -1.769 0.000 1.349 79 G CA -0.877 43.316 45.100 -1.512 0.000 0.792 79 G HN 0.560 nan 8.290 nan 0.000 0.481 80 W N -0.537 120.160 121.300 -1.005 0.000 3.031 80 W HA 0.709 5.372 4.660 0.006 0.000 0.337 80 W C 0.140 176.550 176.519 -0.182 0.000 1.187 80 W CA -0.299 56.682 57.345 -0.607 0.000 1.166 80 W CB 2.283 31.294 29.460 -0.748 0.000 1.437 80 W HN 0.789 nan 8.180 nan 0.000 0.551 81 T N -1.104 113.538 114.554 0.146 0.000 2.901 81 T HA 0.859 5.211 4.350 0.004 0.000 0.293 81 T C -0.735 173.968 174.700 0.005 0.000 1.084 81 T CA -1.215 60.904 62.100 0.031 0.000 1.008 81 T CB 2.252 71.081 68.868 -0.064 0.000 1.170 81 T HN 0.463 nan 8.240 nan 0.000 0.509 82 R N 0.465 120.933 120.500 -0.052 0.000 2.854 82 R HA 0.615 4.957 4.340 0.004 0.000 0.271 82 R C -0.707 175.565 176.300 -0.046 0.000 0.994 82 R CA -1.076 54.996 56.100 -0.047 0.000 0.945 82 R CB 0.919 31.178 30.300 -0.069 0.000 1.194 82 R HN 0.909 nan 8.270 nan 0.000 0.476 83 N N 1.324 120.009 118.700 -0.025 0.000 2.642 83 N HA -0.111 4.632 4.740 0.004 0.000 0.269 83 N C -2.528 172.971 175.510 -0.019 0.000 1.073 83 N CA 0.146 53.186 53.050 -0.018 0.000 0.748 83 N CB -0.262 38.206 38.487 -0.031 0.000 0.894 83 N HN 0.382 nan 8.380 nan 0.000 0.548 84 P HA 0.205 nan 4.420 nan 0.000 0.278 84 P C -0.226 177.110 177.300 0.061 0.000 1.258 84 P CA -0.830 62.300 63.100 0.050 0.000 0.811 84 P CB 0.841 32.597 31.700 0.095 0.000 1.063 85 L N 2.306 123.582 121.223 0.089 0.000 2.418 85 L HA 0.256 4.599 4.340 0.004 0.000 0.274 85 L C -0.510 176.469 176.870 0.182 0.000 1.135 85 L CA 0.544 55.438 54.840 0.090 0.000 0.870 85 L CB -0.767 41.319 42.059 0.045 0.000 1.154 85 L HN 0.166 nan 8.230 nan 0.000 0.462 86 I N 4.718 125.381 120.570 0.154 0.000 2.722 86 I HA 0.380 4.552 4.170 0.004 0.000 0.295 86 I C -0.503 175.543 176.117 -0.118 0.000 1.161 86 I CA -0.497 60.896 61.300 0.154 0.000 1.032 86 I CB 1.979 40.062 38.000 0.139 0.000 1.244 86 I HN 0.632 nan 8.210 nan 0.000 0.421 87 E N 5.646 125.638 120.200 -0.347 0.000 2.187 87 E HA 0.568 4.921 4.350 0.004 0.000 0.268 87 E C -1.866 174.360 176.600 -0.622 0.000 0.896 87 E CA -0.441 55.294 56.400 -1.109 0.000 0.766 87 E CB 1.955 30.852 29.700 -1.337 0.000 1.142 87 E HN 0.463 nan 8.360 nan 0.000 0.408 88 Y N 1.756 121.584 120.300 -0.787 0.000 2.581 88 Y HA 0.659 5.212 4.550 0.004 0.000 0.345 88 Y C -1.929 173.614 175.900 -0.596 0.000 1.036 88 Y CA -1.173 56.525 58.100 -0.671 0.000 1.042 88 Y CB 1.049 39.119 38.460 -0.650 0.000 1.289 88 Y HN 0.362 nan 8.280 nan 0.000 0.471 89 Y N 0.611 120.724 120.300 -0.312 0.000 2.504 89 Y HA 0.622 5.175 4.550 0.006 0.000 0.344 89 Y C -1.201 174.785 175.900 0.144 0.000 1.023 89 Y CA -1.402 56.619 58.100 -0.130 0.000 1.020 89 Y CB 2.687 40.838 38.460 -0.515 0.000 1.282 89 Y HN 0.599 nan 8.280 nan 0.000 0.454 90 V N 4.236 124.338 119.914 0.314 0.000 2.305 90 V HA 0.271 4.393 4.120 0.004 0.000 0.275 90 V C -0.651 175.601 176.094 0.263 0.000 1.020 90 V CA -0.861 61.531 62.300 0.154 0.000 0.811 90 V CB 0.983 32.658 31.823 -0.246 0.000 1.031 90 V HN 0.563 nan 8.190 nan 0.000 0.439 91 V N 5.004 125.136 119.914 0.363 0.000 2.439 91 V HA 0.204 4.327 4.120 0.004 0.000 0.271 91 V C 1.241 177.564 176.094 0.382 0.000 1.040 91 V CA 0.051 62.545 62.300 0.323 0.000 1.002 91 V CB 0.999 32.971 31.823 0.247 0.000 1.000 91 V HN 0.817 nan 8.190 nan 0.000 0.477 92 E N 2.194 122.581 120.200 0.312 0.000 2.216 92 E HA 0.106 4.459 4.350 0.004 0.000 0.192 92 E C 0.761 177.498 176.600 0.228 0.000 0.973 92 E CA 0.459 57.036 56.400 0.296 0.000 0.851 92 E CB 0.802 30.678 29.700 0.293 0.000 0.804 92 E HN 0.605 nan 8.360 nan 0.000 0.477 93 S N -0.674 115.172 115.700 0.243 0.000 2.537 93 S HA 0.540 5.013 4.470 0.004 0.000 0.271 93 S C -1.663 173.163 174.600 0.377 0.000 1.148 93 S CA -0.865 57.458 58.200 0.204 0.000 0.868 93 S CB 0.629 63.978 63.200 0.249 0.000 1.115 93 S HN 0.096 nan 8.310 nan 0.000 0.461 94 F N 0.696 120.819 119.950 0.289 0.000 2.715 94 F HA 0.951 5.480 4.527 0.004 0.000 0.318 94 F C 0.383 176.345 175.800 0.270 0.000 1.141 94 F CA -0.398 57.796 58.000 0.324 0.000 0.950 94 F CB 0.543 39.666 39.000 0.206 0.000 1.374 94 F HN 0.707 nan 8.300 nan 0.000 0.477 95 G N -0.225 108.912 108.800 0.562 0.000 3.365 95 G HA2 0.332 4.295 3.960 0.004 0.000 0.185 95 G HA3 0.332 4.295 3.960 0.004 0.000 0.185 95 G C 0.518 175.655 174.900 0.394 0.000 1.565 95 G CA 0.091 45.406 45.100 0.359 0.000 0.984 95 G HN 1.027 nan 8.290 nan 0.000 0.604 96 T N -2.715 112.026 114.554 0.312 0.000 3.227 96 T HA 0.129 4.482 4.350 0.004 0.000 0.257 96 T C -0.167 174.735 174.700 0.337 0.000 1.162 96 T CA 0.568 62.831 62.100 0.271 0.000 1.051 96 T CB -0.403 68.585 68.868 0.199 0.000 0.953 96 T HN 0.304 nan 8.240 nan 0.000 0.535 97 Y N 1.248 121.672 120.300 0.208 0.000 2.330 97 Y HA 0.386 4.938 4.550 0.004 0.000 0.324 97 Y C -1.369 174.425 175.900 -0.178 0.000 1.093 97 Y CA -2.242 55.883 58.100 0.042 0.000 1.103 97 Y CB 1.359 39.842 38.460 0.039 0.000 1.183 97 Y HN 0.019 nan 8.280 nan 0.000 0.433 98 D N 8.633 128.460 120.400 -0.956 0.000 2.358 98 D HA 0.131 4.774 4.640 0.004 0.000 0.258 98 D C -1.690 173.677 176.300 -1.556 0.000 1.223 98 D CA -1.746 51.340 54.000 -1.524 0.000 0.886 98 D CB 1.787 41.920 40.800 -1.113 0.000 1.120 98 D HN 0.398 nan 8.370 nan 0.000 0.482 99 P HA -0.136 nan 4.420 nan 0.000 0.228 99 P C 0.946 177.248 177.300 -1.663 0.000 1.151 99 P CA 0.646 63.000 63.100 -1.242 0.000 0.770 99 P CB 0.142 31.148 31.700 -1.157 0.000 0.786 100 S N -2.213 112.552 115.700 -1.557 0.000 2.527 100 S HA 0.013 4.486 4.470 0.004 0.000 0.222 100 S C 0.913 174.827 174.600 -1.145 0.000 0.985 100 S CA -0.064 57.171 58.200 -1.609 0.000 0.921 100 S CB -1.540 60.535 63.200 -1.875 0.000 0.772 100 S HN 0.030 nan 8.310 nan 0.000 0.529 101 T N 2.602 116.586 114.554 -0.951 0.000 2.905 101 T HA 0.413 4.766 4.350 0.004 0.000 0.299 101 T C 1.450 175.917 174.700 -0.389 0.000 1.024 101 T CA 1.048 62.796 62.100 -0.586 0.000 1.151 101 T CB 0.157 68.711 68.868 -0.524 0.000 0.987 101 T HN 0.913 nan 8.240 nan 0.000 0.535 102 G N 1.865 110.509 108.800 -0.259 0.000 2.241 102 G HA2 -0.113 3.850 3.960 0.004 0.000 0.244 102 G HA3 -0.113 3.850 3.960 0.004 0.000 0.244 102 G C 0.292 175.099 174.900 -0.156 0.000 0.998 102 G CA 0.027 45.029 45.100 -0.164 0.000 0.621 102 G HN 1.186 nan 8.290 nan 0.000 0.519 103 A N 0.169 122.841 122.820 -0.246 0.000 2.302 103 A HA 0.733 5.056 4.320 0.004 0.000 0.285 103 A C 0.557 178.159 177.584 0.030 0.000 1.105 103 A CA 0.862 52.819 52.037 -0.133 0.000 0.816 103 A CB 0.557 19.409 19.000 -0.247 0.000 1.067 103 A HN 0.719 nan 8.150 nan 0.000 0.489 104 T N 1.844 116.449 114.554 0.085 0.000 2.780 104 T HA 0.318 4.670 4.350 0.004 0.000 0.294 104 T C 0.464 175.252 174.700 0.147 0.000 0.949 104 T CA -0.130 62.028 62.100 0.097 0.000 1.074 104 T CB 0.263 69.153 68.868 0.037 0.000 0.910 104 T HN 0.633 nan 8.240 nan 0.000 0.501 105 R N 3.438 123.999 120.500 0.101 0.000 2.442 105 R HA 0.174 4.517 4.340 0.004 0.000 0.291 105 R C 0.455 176.687 176.300 -0.112 0.000 1.069 105 R CA -0.188 55.821 56.100 -0.152 0.000 1.022 105 R CB 0.255 30.447 30.300 -0.180 0.000 0.976 105 R HN 0.488 nan 8.270 nan 0.000 0.443 106 M N 3.525 123.041 119.600 -0.140 0.000 2.589 106 M HA 0.246 4.729 4.480 0.004 0.000 0.344 106 M C 0.451 176.733 176.300 -0.029 0.000 1.168 106 M CA 0.212 55.488 55.300 -0.039 0.000 0.956 106 M CB 0.282 32.900 32.600 0.031 0.000 1.370 106 M HN 0.946 nan 8.290 nan 0.000 0.518 107 G N 1.092 109.842 108.800 -0.082 0.000 2.378 107 G HA2 -0.048 3.915 3.960 0.004 0.000 0.198 107 G HA3 -0.048 3.915 3.960 0.004 0.000 0.198 107 G C -0.798 174.072 174.900 -0.051 0.000 1.223 107 G CA -0.268 44.804 45.100 -0.047 0.000 1.088 107 G HN 0.633 nan 8.290 nan 0.000 0.530 108 S N -2.341 113.357 115.700 -0.003 0.000 2.625 108 S HA 0.854 5.327 4.470 0.004 0.000 0.271 108 S C -1.309 173.312 174.600 0.034 0.000 1.161 108 S CA 0.136 58.356 58.200 0.032 0.000 0.820 108 S CB 1.843 65.062 63.200 0.031 0.000 1.137 108 S HN 2.345 nan 8.310 nan 0.000 0.470 109 V N 0.808 120.760 119.914 0.063 0.000 2.888 109 V HA 0.754 4.877 4.120 0.004 0.000 0.309 109 V C -1.224 174.904 176.094 0.056 0.000 1.114 109 V CA -0.103 62.191 62.300 -0.010 0.000 0.940 109 V CB 2.225 33.953 31.823 -0.158 0.000 1.021 109 V HN 1.142 nan 8.190 nan 0.000 0.426 110 T N 4.581 119.142 114.554 0.011 0.000 2.772 110 T HA 0.673 5.025 4.350 0.004 0.000 0.288 110 T C -0.492 174.212 174.700 0.007 0.000 0.994 110 T CA -0.143 61.989 62.100 0.053 0.000 0.951 110 T CB 1.043 69.930 68.868 0.030 0.000 0.933 110 T HN 0.972 nan 8.240 nan 0.000 0.447 111 T N 2.214 116.810 114.554 0.069 0.000 2.942 111 T HA 0.346 4.698 4.350 0.004 0.000 0.327 111 T C -1.406 173.373 174.700 0.132 0.000 1.360 111 T CA -0.573 61.533 62.100 0.010 0.000 1.055 111 T CB 0.953 69.705 68.868 -0.193 0.000 1.261 111 T HN 0.655 nan 8.240 nan 0.000 0.485 112 D N 2.223 122.677 120.400 0.089 0.000 2.708 112 D HA -0.187 4.456 4.640 0.004 0.000 0.236 112 D C 1.016 177.395 176.300 0.132 0.000 1.146 112 D CA 1.884 55.959 54.000 0.124 0.000 0.662 112 D CB -1.491 39.419 40.800 0.183 0.000 1.059 112 D HN 1.647 nan 8.370 nan 0.000 0.428 113 G N -1.236 107.619 108.800 0.092 0.000 2.166 113 G HA2 -0.152 3.811 3.960 0.004 0.000 0.260 113 G HA3 -0.152 3.811 3.960 0.004 0.000 0.260 113 G C 0.572 175.514 174.900 0.070 0.000 0.986 113 G CA 0.785 45.926 45.100 0.070 0.000 0.683 113 G HN 1.023 nan 8.290 nan 0.000 0.527 114 G N -2.198 106.668 108.800 0.110 0.000 2.733 114 G HA2 0.755 4.718 3.960 0.004 0.000 0.288 114 G HA3 0.755 4.718 3.960 0.004 0.000 0.288 114 G C -0.902 174.045 174.900 0.078 0.000 1.373 114 G CA 0.303 45.429 45.100 0.043 0.000 0.895 114 G HN 0.630 nan 8.290 nan 0.000 0.479 115 T N 0.243 114.771 114.554 -0.043 0.000 2.841 115 T HA 0.594 4.946 4.350 0.004 0.000 0.283 115 T C -1.620 173.070 174.700 -0.017 0.000 1.000 115 T CA -0.058 62.079 62.100 0.062 0.000 0.977 115 T CB 1.081 69.971 68.868 0.036 0.000 0.979 115 T HN 0.319 nan 8.240 nan 0.000 0.446 116 Y N 1.596 121.961 120.300 0.107 0.000 2.391 116 Y HA 0.424 4.977 4.550 0.005 0.000 0.341 116 Y C 0.543 176.522 175.900 0.132 0.000 0.965 116 Y CA -1.270 56.934 58.100 0.173 0.000 1.067 116 Y CB 1.346 39.970 38.460 0.274 0.000 1.199 116 Y HN 0.465 nan 8.280 nan 0.000 0.450 117 N N 3.104 121.970 118.700 0.277 0.000 2.518 117 N HA 0.330 5.073 4.740 0.004 0.000 0.283 117 N C -0.865 174.668 175.510 0.038 0.000 1.119 117 N CA -0.160 52.926 53.050 0.060 0.000 0.983 117 N CB 1.243 39.727 38.487 -0.004 0.000 1.139 117 N HN 0.430 nan 8.380 nan 0.000 0.465 118 I N 2.815 123.298 120.570 -0.145 0.000 2.392 118 I HA 0.357 4.530 4.170 0.004 0.000 0.295 118 I C -0.377 175.554 176.117 -0.309 0.000 0.985 118 I CA -0.367 60.961 61.300 0.048 0.000 1.221 118 I CB 0.270 38.407 38.000 0.228 0.000 1.366 118 I HN 0.380 nan 8.210 nan 0.000 0.467 119 Y N 4.095 124.512 120.300 0.195 0.000 2.581 119 Y HA 0.663 5.215 4.550 0.004 0.000 0.345 119 Y C 0.047 175.956 175.900 0.016 0.000 1.036 119 Y CA -1.002 57.144 58.100 0.077 0.000 1.042 119 Y CB 1.982 40.440 38.460 -0.003 0.000 1.289 119 Y HN 0.434 nan 8.280 nan 0.000 0.471 120 R N 0.625 121.174 120.500 0.083 0.000 2.604 120 R HA 0.724 5.067 4.340 0.004 0.000 0.281 120 R C -1.736 174.557 176.300 -0.011 0.000 1.020 120 R CA -0.398 55.591 56.100 -0.186 0.000 0.899 120 R CB 2.238 32.258 30.300 -0.466 0.000 1.205 120 R HN 0.828 nan 8.270 nan 0.000 0.450 121 T N 1.469 116.046 114.554 0.040 0.000 2.923 121 T HA 0.203 4.556 4.350 0.004 0.000 0.311 121 T C -1.660 173.057 174.700 0.029 0.000 1.183 121 T CA -0.522 61.621 62.100 0.071 0.000 1.020 121 T CB 1.845 70.739 68.868 0.044 0.000 1.165 121 T HN 0.624 nan 8.240 nan 0.000 0.482 122 Q N 2.744 122.474 119.800 -0.117 0.000 2.241 122 Q HA 0.495 4.837 4.340 0.004 0.000 0.254 122 Q C -0.686 175.064 176.000 -0.417 0.000 0.917 122 Q CA -0.862 54.647 55.803 -0.489 0.000 0.919 122 Q CB 0.676 29.016 28.738 -0.663 0.000 1.237 122 Q HN 0.415 nan 8.270 nan 0.000 0.434 123 R N 2.789 122.916 120.500 -0.622 0.000 2.295 123 R HA 0.383 4.726 4.340 0.004 0.000 0.324 123 R C -1.184 174.772 176.300 -0.572 0.000 0.968 123 R CA -0.534 55.182 56.100 -0.640 0.000 0.837 123 R CB 1.474 31.121 30.300 -1.089 0.000 1.133 123 R HN 0.426 nan 8.270 nan 0.000 0.450 124 V N 3.650 123.371 119.914 -0.322 0.000 2.370 124 V HA 0.165 4.288 4.120 0.004 0.000 0.279 124 V C 0.522 176.548 176.094 -0.115 0.000 1.029 124 V CA -0.882 61.295 62.300 -0.204 0.000 0.870 124 V CB 0.836 32.572 31.823 -0.144 0.000 0.984 124 V HN 0.872 nan 8.190 nan 0.000 0.451 125 N N 2.359 121.025 118.700 -0.057 0.000 2.688 125 N HA -0.181 4.561 4.740 0.004 0.000 0.258 125 N C -0.037 175.491 175.510 0.030 0.000 1.016 125 N CA 0.569 53.624 53.050 0.008 0.000 0.747 125 N CB -0.301 38.186 38.487 0.000 0.000 0.895 125 N HN 0.981 nan 8.380 nan 0.000 0.543 126 A N 0.568 123.434 122.820 0.076 0.000 2.350 126 A HA 0.801 5.124 4.320 0.004 0.000 0.318 126 A C -2.303 175.421 177.584 0.232 0.000 1.132 126 A CA -1.482 50.628 52.037 0.121 0.000 0.811 126 A CB 1.240 20.274 19.000 0.057 0.000 1.313 126 A HN 0.068 nan 8.150 nan 0.000 0.454 127 P HA 0.232 nan 4.420 nan 0.000 0.269 127 P C -0.228 177.125 177.300 0.089 0.000 1.209 127 P CA 0.425 63.575 63.100 0.083 0.000 0.776 127 P CB 1.065 32.774 31.700 0.014 0.000 0.876 128 S N 1.330 116.953 115.700 -0.129 0.000 2.727 128 S HA 0.338 4.810 4.470 0.004 0.000 0.278 128 S C 1.068 175.252 174.600 -0.693 0.000 1.186 128 S CA -0.744 57.137 58.200 -0.531 0.000 0.836 128 S CB 0.234 63.060 63.200 -0.624 0.000 1.186 128 S HN 0.412 nan 8.310 nan 0.000 0.499 129 I N -1.868 117.984 120.570 -1.196 0.000 3.334 129 I HA 0.278 4.451 4.170 0.004 0.000 0.282 129 I C 0.753 176.589 176.117 -0.468 0.000 1.313 129 I CA 0.831 61.643 61.300 -0.814 0.000 1.396 129 I CB -0.516 36.865 38.000 -1.032 0.000 1.054 129 I HN 0.626 nan 8.210 nan 0.000 0.495 130 E N 1.671 121.626 120.200 -0.408 0.000 2.734 130 E HA 0.406 4.759 4.350 0.004 0.000 0.211 130 E C 0.710 177.223 176.600 -0.146 0.000 0.991 130 E CA 0.125 56.387 56.400 -0.230 0.000 1.065 130 E CB 0.813 30.397 29.700 -0.194 0.000 1.047 130 E HN 0.625 nan 8.360 nan 0.000 0.470 131 G N 1.102 109.816 108.800 -0.144 0.000 2.545 131 G HA2 -0.235 3.728 3.960 0.004 0.000 0.216 131 G HA3 -0.235 3.728 3.960 0.004 0.000 0.216 131 G C -0.112 174.774 174.900 -0.023 0.000 1.314 131 G CA -0.653 44.408 45.100 -0.065 0.000 0.906 131 G HN 0.077 nan 8.290 nan 0.000 0.563 132 T N 2.962 117.526 114.554 0.018 0.000 2.738 132 T HA 0.549 4.902 4.350 0.004 0.000 0.293 132 T C 0.254 175.003 174.700 0.081 0.000 0.913 132 T CA 0.256 62.392 62.100 0.060 0.000 1.103 132 T CB 0.663 69.561 68.868 0.049 0.000 0.880 132 T HN 0.609 nan 8.240 nan 0.000 0.526 133 K N 1.964 122.464 120.400 0.166 0.000 2.495 133 K HA 0.519 4.842 4.320 0.004 0.000 0.268 133 K C -0.656 176.115 176.600 0.284 0.000 1.008 133 K CA -0.857 55.554 56.287 0.206 0.000 0.882 133 K CB 2.028 34.649 32.500 0.200 0.000 1.443 133 K HN 0.311 nan 8.250 nan 0.000 0.447 134 T N 2.118 116.787 114.554 0.192 0.000 2.770 134 T HA 0.693 5.046 4.350 0.004 0.000 0.283 134 T C -0.779 173.991 174.700 0.116 0.000 0.988 134 T CA -0.488 61.616 62.100 0.007 0.000 0.957 134 T CB -0.120 68.710 68.868 -0.062 0.000 0.930 134 T HN 0.423 nan 8.240 nan 0.000 0.443 135 F N 0.522 120.412 119.950 -0.101 0.000 2.686 135 F HA 0.704 5.235 4.527 0.006 0.000 0.311 135 F C -1.775 173.915 175.800 -0.182 0.000 1.128 135 F CA -1.895 56.066 58.000 -0.065 0.000 0.946 135 F CB 0.790 39.840 39.000 0.082 0.000 1.336 135 F HN 0.315 nan 8.300 nan 0.000 0.457 136 Y N 1.184 121.602 120.300 0.197 0.000 2.320 136 Y HA 0.528 5.081 4.550 0.004 0.000 0.324 136 Y C -0.017 175.948 175.900 0.107 0.000 1.190 136 Y CA -0.319 57.805 58.100 0.041 0.000 1.215 136 Y CB 1.447 39.932 38.460 0.042 0.000 1.221 136 Y HN 0.513 nan 8.280 nan 0.000 0.486 137 Q N 2.009 121.852 119.800 0.072 0.000 2.312 137 Q HA 0.390 4.733 4.340 0.004 0.000 0.263 137 Q C -1.717 174.123 176.000 -0.267 0.000 0.995 137 Q CA -0.888 54.880 55.803 -0.058 0.000 0.853 137 Q CB 2.017 30.716 28.738 -0.065 0.000 1.300 137 Q HN 0.582 nan 8.270 nan 0.000 0.448 138 Y N 0.575 120.597 120.300 -0.464 0.000 2.409 138 Y HA 0.457 5.010 4.550 0.005 0.000 0.339 138 Y C -0.897 174.553 175.900 -0.750 0.000 1.033 138 Y CA -0.559 57.160 58.100 -0.634 0.000 1.094 138 Y CB 1.257 39.033 38.460 -1.141 0.000 1.210 138 Y HN 0.543 nan 8.280 nan 0.000 0.456 139 W N 0.551 121.748 121.300 -0.171 0.000 2.844 139 W HA 0.705 5.368 4.660 0.006 0.000 0.340 139 W C -0.822 175.931 176.519 0.390 0.000 1.093 139 W CA -0.700 56.695 57.345 0.085 0.000 1.212 139 W CB 2.112 31.604 29.460 0.053 0.000 1.422 139 W HN 0.200 nan 8.180 nan 0.000 0.515 140 S N 1.613 117.757 115.700 0.740 0.000 2.707 140 S HA 0.621 5.094 4.470 0.004 0.000 0.303 140 S C -1.232 173.777 174.600 0.682 0.000 1.132 140 S CA -0.648 57.980 58.200 0.715 0.000 1.046 140 S CB 1.108 64.635 63.200 0.544 0.000 1.004 140 S HN 0.201 nan 8.310 nan 0.000 0.483 141 V N 4.280 124.591 119.914 0.662 0.000 2.378 141 V HA 0.445 4.568 4.120 0.004 0.000 0.288 141 V C 0.403 176.720 176.094 0.371 0.000 1.016 141 V CA -0.877 61.724 62.300 0.502 0.000 0.840 141 V CB 1.385 33.391 31.823 0.305 0.000 0.994 141 V HN 0.750 nan 8.190 nan 0.000 0.431 142 R N 2.266 122.859 120.500 0.156 0.000 2.570 142 R HA 0.105 4.448 4.340 0.004 0.000 0.277 142 R C 1.546 177.802 176.300 -0.073 0.000 1.039 142 R CA 0.677 56.542 56.100 -0.391 0.000 1.065 142 R CB 0.932 30.966 30.300 -0.444 0.000 0.964 142 R HN 0.957 nan 8.270 nan 0.000 0.428 143 T N -0.751 113.738 114.554 -0.108 0.000 3.055 143 T HA -0.038 4.314 4.350 0.004 0.000 0.265 143 T C 0.800 175.485 174.700 -0.024 0.000 1.111 143 T CA 0.398 62.495 62.100 -0.005 0.000 1.118 143 T CB 0.211 69.078 68.868 -0.001 0.000 0.909 143 T HN 0.285 nan 8.240 nan 0.000 0.501 144 S N 0.717 116.375 115.700 -0.071 0.000 2.659 144 S HA 0.445 4.917 4.470 0.004 0.000 0.312 144 S C -0.643 173.924 174.600 -0.056 0.000 1.114 144 S CA -0.980 57.187 58.200 -0.055 0.000 1.063 144 S CB 0.667 63.841 63.200 -0.043 0.000 0.996 144 S HN 0.383 nan 8.310 nan 0.000 0.478 145 K N 3.284 123.646 120.400 -0.064 0.000 2.382 145 K HA 0.357 4.679 4.320 0.004 0.000 0.275 145 K C 0.300 176.918 176.600 0.030 0.000 1.009 145 K CA -0.147 56.118 56.287 -0.036 0.000 0.970 145 K CB 0.481 32.919 32.500 -0.104 0.000 0.934 145 K HN 0.737 nan 8.250 nan 0.000 0.479 146 R N -0.996 119.561 120.500 0.094 0.000 2.710 146 R HA 0.312 4.655 4.340 0.004 0.000 0.270 146 R C -0.930 175.489 176.300 0.198 0.000 1.021 146 R CA -0.921 55.252 56.100 0.122 0.000 0.889 146 R CB 1.156 31.520 30.300 0.107 0.000 1.243 146 R HN 0.570 nan 8.270 nan 0.000 0.464 147 T N -1.773 112.889 114.554 0.179 0.000 3.448 147 T HA 0.583 4.935 4.350 0.004 0.000 0.271 147 T C 0.049 174.812 174.700 0.104 0.000 1.002 147 T CA -0.092 62.153 62.100 0.242 0.000 0.995 147 T CB 0.406 69.427 68.868 0.254 0.000 1.153 147 T HN 1.072 nan 8.240 nan 0.000 0.510 148 G N -1.229 107.493 108.800 -0.131 0.000 2.386 148 G HA2 0.624 4.587 3.960 0.004 0.000 0.302 148 G HA3 0.624 4.587 3.960 0.004 0.000 0.302 148 G C -0.340 174.242 174.900 -0.530 0.000 1.629 148 G CA 0.083 44.759 45.100 -0.706 0.000 0.917 148 G HN 1.297 nan 8.290 nan 0.000 0.676 149 G N -1.037 107.362 108.800 -0.668 0.000 2.302 149 G HA2 0.555 4.518 3.960 0.004 0.000 0.264 149 G HA3 0.555 4.518 3.960 0.004 0.000 0.264 149 G C -0.731 174.150 174.900 -0.030 0.000 1.335 149 G CA 0.329 45.312 45.100 -0.196 0.000 0.982 149 G HN 1.357 nan 8.290 nan 0.000 0.473 150 T N 0.031 114.653 114.554 0.114 0.000 2.855 150 T HA 0.628 4.980 4.350 0.004 0.000 0.281 150 T C -0.586 174.257 174.700 0.238 0.000 1.007 150 T CA -0.332 61.876 62.100 0.181 0.000 1.009 150 T CB 1.831 70.768 68.868 0.116 0.000 0.983 150 T HN 0.898 nan 8.240 nan 0.000 0.455 151 V N 3.439 123.502 119.914 0.248 0.000 2.376 151 V HA 0.317 4.439 4.120 0.004 0.000 0.287 151 V C 0.177 176.346 176.094 0.125 0.000 1.015 151 V CA -0.796 61.630 62.300 0.210 0.000 0.834 151 V CB 1.641 33.587 31.823 0.204 0.000 1.001 151 V HN 0.996 nan 8.190 nan 0.000 0.428 152 T N 6.925 121.528 114.554 0.081 0.000 2.992 152 T HA 0.177 4.530 4.350 0.004 0.000 0.299 152 T C 1.440 176.136 174.700 -0.006 0.000 1.027 152 T CA -0.403 61.706 62.100 0.015 0.000 1.001 152 T CB 0.422 69.275 68.868 -0.025 0.000 1.005 152 T HN 0.401 nan 8.240 nan 0.000 0.599 153 M N 1.898 121.500 119.600 0.003 0.000 2.149 153 M HA -0.107 4.375 4.480 0.004 0.000 0.261 153 M C 2.616 178.894 176.300 -0.037 0.000 1.064 153 M CA 1.204 56.479 55.300 -0.042 0.000 1.102 153 M CB -1.526 31.098 32.600 0.041 0.000 1.369 153 M HN 0.702 nan 8.290 nan 0.000 0.408 154 A N 0.881 123.702 122.820 0.002 0.000 1.948 154 A HA -0.207 4.116 4.320 0.004 0.000 0.220 154 A C 2.001 179.513 177.584 -0.119 0.000 1.177 154 A CA 1.914 53.949 52.037 -0.004 0.000 0.636 154 A CB -0.761 18.217 19.000 -0.036 0.000 0.815 154 A HN 0.517 nan 8.150 nan 0.000 0.449 155 N N -0.654 117.913 118.700 -0.222 0.000 2.244 155 N HA -0.113 4.629 4.740 0.004 0.000 0.183 155 N C 1.547 176.722 175.510 -0.559 0.000 1.016 155 N CA 1.349 54.192 53.050 -0.346 0.000 0.866 155 N CB -0.559 37.702 38.487 -0.376 0.000 0.980 155 N HN 0.647 nan 8.380 nan 0.000 0.430 156 H N -0.408 118.283 119.070 -0.632 0.000 2.333 156 H HA 0.030 4.588 4.556 0.004 0.000 0.302 156 H C 1.743 176.222 175.328 -1.416 0.000 1.075 156 H CA 0.787 56.123 56.048 -1.187 0.000 1.348 156 H CB -0.401 28.461 29.762 -1.501 0.000 1.393 156 H HN 0.156 nan 8.280 nan 0.000 0.509 157 F N 1.873 121.374 119.950 -0.748 0.000 2.126 157 F HA -0.168 4.362 4.527 0.005 0.000 0.299 157 F C 2.275 177.919 175.800 -0.261 0.000 1.096 157 F CA 0.872 58.616 58.000 -0.426 0.000 1.255 157 F CB -0.408 38.449 39.000 -0.238 0.000 0.997 157 F HN 0.133 nan 8.300 nan 0.000 0.479 158 N N 0.167 118.818 118.700 -0.082 0.000 2.166 158 N HA -0.127 4.616 4.740 0.004 0.000 0.186 158 N C 2.033 177.498 175.510 -0.075 0.000 1.019 158 N CA 1.323 54.333 53.050 -0.066 0.000 0.856 158 N CB -0.684 37.750 38.487 -0.088 0.000 0.993 158 N HN 0.286 nan 8.380 nan 0.000 0.426 159 A N 0.661 123.376 122.820 -0.176 0.000 1.897 159 A HA -0.086 4.236 4.320 0.004 0.000 0.215 159 A C 1.827 179.469 177.584 0.097 0.000 1.181 159 A CA 0.811 52.792 52.037 -0.094 0.000 0.620 159 A CB -0.748 18.139 19.000 -0.188 0.000 0.821 159 A HN 0.291 nan 8.150 nan 0.000 0.443 160 W N 0.269 121.569 121.300 -0.001 0.000 2.402 160 W HA 0.003 4.665 4.660 0.004 0.000 0.286 160 W C 2.407 178.896 176.519 -0.049 0.000 1.221 160 W CA 0.657 58.004 57.345 0.004 0.000 1.257 160 W CB -0.839 28.541 29.460 -0.133 0.000 1.120 160 W HN 0.368 nan 8.180 nan 0.000 0.551 161 R N 0.398 120.995 120.500 0.161 0.000 2.091 161 R HA -0.181 4.162 4.340 0.004 0.000 0.238 161 R C 2.019 178.358 176.300 0.065 0.000 1.136 161 R CA 1.633 57.772 56.100 0.065 0.000 0.959 161 R CB -0.674 29.645 30.300 0.031 0.000 0.856 161 R HN 0.336 nan 8.270 nan 0.000 0.437 162 Q N -0.364 119.478 119.800 0.071 0.000 2.291 162 Q HA -0.030 4.313 4.340 0.004 0.000 0.205 162 Q C 1.596 177.647 176.000 0.085 0.000 0.970 162 Q CA 1.114 56.951 55.803 0.057 0.000 0.876 162 Q CB 0.143 28.905 28.738 0.040 0.000 0.935 162 Q HN 0.312 nan 8.270 nan 0.000 0.455 163 A N -0.199 122.714 122.820 0.154 0.000 2.251 163 A HA 0.353 4.676 4.320 0.004 0.000 0.209 163 A C 1.399 179.106 177.584 0.205 0.000 1.187 163 A CA 0.754 52.908 52.037 0.195 0.000 0.823 163 A CB 0.034 19.227 19.000 0.322 0.000 0.846 163 A HN 0.429 nan 8.150 nan 0.000 0.486 164 G N -1.316 107.571 108.800 0.144 0.000 2.211 164 G HA2 -0.160 3.802 3.960 0.004 0.000 0.201 164 G HA3 -0.160 3.802 3.960 0.004 0.000 0.201 164 G C 0.145 175.094 174.900 0.081 0.000 0.997 164 G CA -0.033 45.126 45.100 0.098 0.000 0.652 164 G HN 0.754 nan 8.290 nan 0.000 0.500 165 L N 1.707 122.908 121.223 -0.037 0.000 2.418 165 L HA 0.585 4.928 4.340 0.004 0.000 0.274 165 L C 0.134 176.935 176.870 -0.114 0.000 1.135 165 L CA -0.167 54.498 54.840 -0.292 0.000 0.870 165 L CB 0.502 42.168 42.059 -0.654 0.000 1.154 165 L HN 0.311 nan 8.230 nan 0.000 0.462 166 Q N 5.270 125.020 119.800 -0.083 0.000 2.333 166 Q HA 0.407 4.749 4.340 0.004 0.000 0.267 166 Q C -1.299 174.644 176.000 -0.094 0.000 1.012 166 Q CA -0.865 54.900 55.803 -0.064 0.000 0.824 166 Q CB 2.824 31.546 28.738 -0.027 0.000 1.290 166 Q HN 0.514 nan 8.270 nan 0.000 0.449 167 L N 2.126 123.269 121.223 -0.133 0.000 2.280 167 L HA 0.509 4.851 4.340 0.004 0.000 0.287 167 L C 0.493 177.257 176.870 -0.176 0.000 1.023 167 L CA 0.382 55.099 54.840 -0.206 0.000 0.819 167 L CB 0.951 42.804 42.059 -0.342 0.000 1.212 167 L HN 0.748 nan 8.230 nan 0.000 0.420 168 G N 3.018 111.727 108.800 -0.151 0.000 2.508 168 G HA2 0.216 4.179 3.960 0.004 0.000 0.212 168 G HA3 0.216 4.179 3.960 0.004 0.000 0.212 168 G C 0.056 174.873 174.900 -0.138 0.000 1.206 168 G CA 0.768 45.800 45.100 -0.113 0.000 0.822 168 G HN 0.793 nan 8.290 nan 0.000 0.550 169 S N -1.151 114.452 115.700 -0.162 0.000 2.550 169 S HA 0.484 4.956 4.470 0.004 0.000 0.270 169 S C -1.359 173.137 174.600 -0.173 0.000 1.145 169 S CA -0.907 57.205 58.200 -0.145 0.000 0.852 169 S CB 1.788 64.945 63.200 -0.072 0.000 1.119 169 S HN 0.298 nan 8.310 nan 0.000 0.465 170 H N 1.193 120.223 119.070 -0.068 0.000 2.511 170 H HA 0.472 5.030 4.556 0.004 0.000 0.346 170 H C 0.030 175.333 175.328 -0.042 0.000 1.128 170 H CA 0.251 56.278 56.048 -0.036 0.000 1.342 170 H CB 1.654 31.392 29.762 -0.039 0.000 1.470 170 H HN 0.862 nan 8.280 nan 0.000 0.546 171 D N 0.216 120.670 120.400 0.091 0.000 2.489 171 D HA 0.084 4.727 4.640 0.004 0.000 0.232 171 D C -0.343 175.947 176.300 -0.016 0.000 1.230 171 D CA -0.433 53.543 54.000 -0.040 0.000 1.101 171 D CB 0.389 41.086 40.800 -0.172 0.000 1.198 171 D HN 0.450 nan 8.370 nan 0.000 0.611 172 Y N 0.143 120.385 120.300 -0.096 0.000 2.330 172 Y HA 0.419 4.971 4.550 0.003 0.000 0.341 172 Y C -0.416 175.512 175.900 0.047 0.000 1.278 172 Y CA -0.657 57.369 58.100 -0.124 0.000 1.453 172 Y CB 0.216 38.548 38.460 -0.213 0.000 1.342 172 Y HN 0.220 nan 8.280 nan 0.000 0.590 173 Q N 3.805 123.878 119.800 0.456 0.000 2.374 173 Q HA 0.551 4.894 4.340 0.004 0.000 0.250 173 Q C -1.744 174.594 176.000 0.563 0.000 0.918 173 Q CA -0.526 55.548 55.803 0.451 0.000 0.778 173 Q CB 1.206 30.214 28.738 0.450 0.000 1.328 173 Q HN 0.901 nan 8.270 nan 0.000 0.445 174 I N -0.698 120.148 120.570 0.461 0.000 3.042 174 I HA 0.693 4.866 4.170 0.004 0.000 0.310 174 I C -0.948 175.374 176.117 0.340 0.000 1.117 174 I CA -1.345 60.192 61.300 0.395 0.000 1.003 174 I CB 2.245 40.433 38.000 0.313 0.000 1.228 174 I HN 0.171 nan 8.210 nan 0.000 0.443 175 V N 3.272 123.359 119.914 0.288 0.000 2.320 175 V HA 0.661 4.783 4.120 0.004 0.000 0.265 175 V C 0.613 176.887 176.094 0.299 0.000 1.048 175 V CA -0.133 62.296 62.300 0.215 0.000 0.865 175 V CB 0.281 32.188 31.823 0.141 0.000 1.043 175 V HN 0.855 nan 8.190 nan 0.000 0.474 176 A N 4.110 127.095 122.820 0.275 0.000 2.311 176 A HA 0.897 5.219 4.320 0.004 0.000 0.334 176 A C 0.097 177.834 177.584 0.255 0.000 1.139 176 A CA -0.500 51.717 52.037 0.299 0.000 0.830 176 A CB 1.385 20.546 19.000 0.267 0.000 1.234 176 A HN 0.604 nan 8.150 nan 0.000 0.483 177 T N 0.907 115.626 114.554 0.275 0.000 2.856 177 T HA 0.605 4.958 4.350 0.004 0.000 0.283 177 T C -0.599 173.873 174.700 -0.381 0.000 1.008 177 T CA -0.326 61.837 62.100 0.106 0.000 0.997 177 T CB 1.353 70.462 68.868 0.402 0.000 0.992 177 T HN 0.741 nan 8.240 nan 0.000 0.454 178 E N 0.612 120.387 120.200 -0.709 0.000 2.367 178 E HA 0.685 5.038 4.350 0.004 0.000 0.273 178 E C -1.092 174.767 176.600 -1.236 0.000 0.903 178 E CA -0.888 54.769 56.400 -1.239 0.000 0.764 178 E CB 1.827 30.893 29.700 -1.057 0.000 1.252 178 E HN 0.816 nan 8.360 nan 0.000 0.446 179 G N 1.534 109.479 108.800 -1.424 0.000 2.706 179 G HA2 0.472 4.434 3.960 0.004 0.000 0.297 179 G HA3 0.472 4.434 3.960 0.004 0.000 0.297 179 G C -2.306 172.494 174.900 -0.166 0.000 1.403 179 G CA -0.448 44.276 45.100 -0.627 0.000 0.954 179 G HN 0.328 nan 8.290 nan 0.000 0.500 180 Y N 1.498 121.795 120.300 -0.005 0.000 2.317 180 Y HA 0.416 4.969 4.550 0.004 0.000 0.325 180 Y C -0.339 175.761 175.900 0.333 0.000 1.066 180 Y CA -1.675 56.516 58.100 0.151 0.000 1.203 180 Y CB 0.562 39.095 38.460 0.122 0.000 1.127 180 Y HN 0.720 nan 8.280 nan 0.000 0.451 181 Y N 1.909 122.127 120.300 -0.137 0.000 3.108 181 Y HA -0.266 4.286 4.550 0.005 0.000 0.208 181 Y C 0.521 176.469 175.900 0.079 0.000 1.245 181 Y CA 1.140 59.176 58.100 -0.105 0.000 1.171 181 Y CB -1.587 36.683 38.460 -0.316 0.000 1.331 181 Y HN 0.532 nan 8.280 nan 0.000 0.534 182 S N -1.609 114.292 115.700 0.336 0.000 2.841 182 S HA 0.961 5.434 4.470 0.004 0.000 0.318 182 S C 0.093 174.961 174.600 0.447 0.000 1.127 182 S CA -0.184 58.259 58.200 0.405 0.000 0.883 182 S CB 2.753 66.271 63.200 0.529 0.000 1.271 182 S HN 0.827 nan 8.310 nan 0.000 0.567 183 S N -1.460 114.368 115.700 0.213 0.000 2.625 183 S HA 0.973 5.446 4.470 0.004 0.000 0.271 183 S C -0.012 174.071 174.600 -0.862 0.000 1.161 183 S CA -0.229 57.749 58.200 -0.370 0.000 0.820 183 S CB 0.851 63.932 63.200 -0.198 0.000 1.137 183 S HN 2.512 nan 8.310 nan 0.000 0.470 184 G N 0.282 108.299 108.800 -1.305 0.000 2.340 184 G HA2 0.476 4.438 3.960 0.004 0.000 0.282 184 G HA3 0.476 4.438 3.960 0.004 0.000 0.282 184 G C -0.778 173.373 174.900 -1.248 0.000 1.312 184 G CA 0.023 44.434 45.100 -1.147 0.000 0.942 184 G HN 2.191 nan 8.290 nan 0.000 0.495 185 S N -1.318 113.987 115.700 -0.658 0.000 2.579 185 S HA 1.044 5.517 4.470 0.004 0.000 0.272 185 S C -0.479 174.243 174.600 0.204 0.000 1.141 185 S CA 0.424 58.530 58.200 -0.156 0.000 0.843 185 S CB 1.792 64.924 63.200 -0.113 0.000 1.122 185 S HN 2.659 nan 8.310 nan 0.000 0.468 186 A N 0.842 123.866 122.820 0.339 0.000 2.577 186 A HA 0.758 5.081 4.320 0.004 0.000 0.297 186 A C -0.835 176.812 177.584 0.105 0.000 1.060 186 A CA -0.681 51.561 52.037 0.342 0.000 0.697 186 A CB 1.535 20.913 19.000 0.630 0.000 1.281 186 A HN 0.853 nan 8.150 nan 0.000 0.402 187 T N 1.745 116.308 114.554 0.015 0.000 2.847 187 T HA 0.575 4.928 4.350 0.004 0.000 0.291 187 T C -0.889 173.696 174.700 -0.192 0.000 0.998 187 T CA -0.286 61.733 62.100 -0.135 0.000 0.967 187 T CB 1.088 69.910 68.868 -0.076 0.000 0.954 187 T HN 0.706 nan 8.240 nan 0.000 0.441 188 V N 3.980 123.603 119.914 -0.484 0.000 2.604 188 V HA 0.596 4.719 4.120 0.004 0.000 0.305 188 V C -0.319 175.580 176.094 -0.326 0.000 1.043 188 V CA -0.996 61.058 62.300 -0.409 0.000 0.888 188 V CB 1.996 33.442 31.823 -0.627 0.000 0.995 188 V HN 0.793 nan 8.190 nan 0.000 0.429 189 N N 3.139 121.781 118.700 -0.096 0.000 2.442 189 N HA 0.514 5.257 4.740 0.004 0.000 0.274 189 N C -1.176 174.342 175.510 0.014 0.000 1.002 189 N CA -0.293 52.716 53.050 -0.069 0.000 0.910 189 N CB 1.880 40.339 38.487 -0.047 0.000 1.244 189 N HN 0.386 nan 8.380 nan 0.000 0.492 190 V N 3.012 122.880 119.914 -0.077 0.000 2.383 190 V HA 0.793 4.915 4.120 0.004 0.000 0.275 190 V C 1.108 177.174 176.094 -0.047 0.000 1.036 190 V CA 0.210 62.500 62.300 -0.016 0.000 0.889 190 V CB 0.213 31.948 31.823 -0.146 0.000 0.985 190 V HN 0.968 nan 8.190 nan 0.000 0.459 191 G N 0.000 108.927 108.800 0.211 0.000 5.446 191 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 191 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 191 G CA 0.000 45.272 45.100 0.287 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925