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 1usy_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLKLAIPKGR LEEKVMTYLK KTGVIFERES SILREGKDIV CFMVRPFDVP DATA SEQUENCE TYLVHGVADI GFCGTDVLLE KETSLIQPFF IPTNISRMVL AGPKGRGIPE DATA SEQUENCE GEKRIATKFP NVTQRYcESK GWHcRIIPLK GSVELAPIAG LSDLIVDITE DATA SEQUENCE TGRTLKENNL EILDEIFVIR THVVVNPVSY RTKREKVVSF LEKLQEVIEH DATA SEQUENCE DS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 L N 3.673 124.849 121.223 -0.079 0.000 2.313 2 L HA 0.578 4.918 4.340 -0.001 0.000 0.283 2 L C -0.853 175.939 176.870 -0.131 0.000 1.013 2 L CA -0.140 54.633 54.840 -0.112 0.000 0.816 2 L CB 1.834 43.768 42.059 -0.208 0.000 1.236 2 L HN 0.503 nan 8.230 nan 0.000 0.419 3 K N 5.696 126.042 120.400 -0.089 0.000 2.213 3 K HA 0.654 4.974 4.320 -0.001 0.000 0.270 3 K C -1.228 175.323 176.600 -0.082 0.000 1.002 3 K CA -0.472 55.735 56.287 -0.132 0.000 0.868 3 K CB 1.509 34.003 32.500 -0.010 0.000 1.093 3 K HN 0.437 nan 8.250 nan 0.000 0.454 4 L N 1.983 123.123 121.223 -0.139 0.000 2.346 4 L HA 0.564 4.903 4.340 -0.001 0.000 0.276 4 L C -0.204 176.699 176.870 0.054 0.000 1.006 4 L CA -1.168 53.677 54.840 0.007 0.000 0.817 4 L CB 1.869 43.987 42.059 0.099 0.000 1.272 4 L HN 0.668 nan 8.230 nan 0.000 0.421 5 A N 5.085 127.995 122.820 0.149 0.000 2.294 5 A HA 0.674 4.994 4.320 -0.001 0.000 0.316 5 A C -0.411 177.287 177.584 0.190 0.000 1.359 5 A CA -0.295 51.811 52.037 0.114 0.000 0.956 5 A CB -0.011 19.031 19.000 0.069 0.000 1.155 5 A HN 0.669 nan 8.150 nan 0.000 0.544 6 I N 5.008 125.654 120.570 0.127 0.000 2.354 6 I HA 0.318 4.488 4.170 -0.001 0.000 0.292 6 I C -2.102 174.064 176.117 0.082 0.000 0.989 6 I CA -2.372 59.014 61.300 0.143 0.000 1.188 6 I CB 2.411 40.438 38.000 0.045 0.000 1.342 6 I HN 0.437 nan 8.210 nan 0.000 0.457 7 P HA 0.143 nan 4.420 nan 0.000 0.282 7 P C -0.856 176.476 177.300 0.053 0.000 1.274 7 P CA -0.403 62.755 63.100 0.096 0.000 0.770 7 P CB 0.537 32.321 31.700 0.140 0.000 0.867 8 K N 2.319 122.744 120.400 0.041 0.000 2.382 8 K HA 0.377 4.697 4.320 -0.001 0.000 0.275 8 K C 1.233 177.852 176.600 0.031 0.000 1.009 8 K CA 1.024 57.325 56.287 0.023 0.000 0.970 8 K CB 0.110 32.620 32.500 0.017 0.000 0.934 8 K HN 0.804 nan 8.250 nan 0.000 0.479 9 G N 1.818 110.628 108.800 0.016 0.000 2.846 9 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.225 9 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.225 9 G C 0.694 175.603 174.900 0.015 0.000 1.285 9 G CA 0.186 45.298 45.100 0.019 0.000 1.055 9 G HN 0.647 nan 8.290 nan 0.000 0.579 10 R N -0.073 120.444 120.500 0.029 0.000 2.091 10 R HA 0.045 4.385 4.340 -0.001 0.000 0.238 10 R C 2.330 178.637 176.300 0.011 0.000 1.136 10 R CA 2.091 58.206 56.100 0.024 0.000 0.959 10 R CB -0.362 29.964 30.300 0.042 0.000 0.856 10 R HN 0.370 nan 8.270 nan 0.000 0.437 11 L N 0.988 122.222 121.223 0.018 0.000 2.567 11 L HA 0.071 4.410 4.340 -0.001 0.000 0.225 11 L C 2.023 178.866 176.870 -0.046 0.000 1.119 11 L CA 1.099 55.938 54.840 -0.002 0.000 0.871 11 L CB -0.599 41.482 42.059 0.036 0.000 1.036 11 L HN 0.344 nan 8.230 nan 0.000 0.459 12 E N 0.639 120.819 120.200 -0.034 0.000 2.058 12 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 12 E C 1.696 178.251 176.600 -0.076 0.000 0.997 12 E CA 1.725 58.095 56.400 -0.049 0.000 0.801 12 E CB 0.185 29.868 29.700 -0.028 0.000 0.746 12 E HN 0.498 nan 8.360 nan 0.000 0.450 13 E N 0.379 120.535 120.200 -0.073 0.000 2.072 13 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 13 E C 2.016 178.524 176.600 -0.154 0.000 0.985 13 E CA 1.168 57.515 56.400 -0.088 0.000 0.801 13 E CB -0.013 29.646 29.700 -0.068 0.000 0.750 13 E HN 0.145 nan 8.360 nan 0.000 0.452 14 K N 0.489 120.773 120.400 -0.194 0.000 2.020 14 K HA -0.193 4.126 4.320 -0.001 0.000 0.212 14 K C 1.947 178.234 176.600 -0.522 0.000 1.050 14 K CA 1.591 57.658 56.287 -0.367 0.000 0.929 14 K CB -0.111 32.228 32.500 -0.268 0.000 0.714 14 K HN -0.040 nan 8.250 nan 0.000 0.443 15 V N 1.035 120.771 119.914 -0.298 0.000 2.261 15 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 15 V C 2.474 178.493 176.094 -0.125 0.000 1.047 15 V CA 1.718 63.871 62.300 -0.244 0.000 1.015 15 V CB -0.440 31.131 31.823 -0.421 0.000 0.642 15 V HN 0.411 nan 8.190 nan 0.000 0.446 16 M N -0.097 119.444 119.600 -0.099 0.000 2.202 16 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 16 M C 2.369 178.684 176.300 0.025 0.000 1.063 16 M CA 2.301 57.607 55.300 0.010 0.000 1.097 16 M CB -1.747 30.859 32.600 0.010 0.000 1.382 16 M HN 0.537 nan 8.290 nan 0.000 0.413 17 T N -0.665 113.848 114.554 -0.069 0.000 2.857 17 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 17 T C 1.824 176.536 174.700 0.019 0.000 1.048 17 T CA 0.972 63.036 62.100 -0.059 0.000 1.139 17 T CB -0.180 68.613 68.868 -0.124 0.000 0.874 17 T HN 0.406 nan 8.240 nan 0.000 0.455 18 Y N 1.141 121.442 120.300 0.003 0.000 2.128 18 Y HA -0.095 4.455 4.550 -0.000 0.000 0.284 18 Y C 2.448 178.365 175.900 0.027 0.000 1.154 18 Y CA 0.851 58.956 58.100 0.007 0.000 1.149 18 Y CB -0.222 38.240 38.460 0.003 0.000 0.976 18 Y HN 0.164 nan 8.280 nan 0.000 0.505 19 L N 0.123 121.483 121.223 0.227 0.000 2.042 19 L HA -0.291 4.048 4.340 -0.001 0.000 0.210 19 L C 2.476 179.412 176.870 0.109 0.000 1.076 19 L CA 1.509 56.477 54.840 0.214 0.000 0.749 19 L CB -0.643 41.575 42.059 0.266 0.000 0.893 19 L HN 0.207 nan 8.230 nan 0.000 0.432 20 K N 0.629 121.078 120.400 0.081 0.000 2.034 20 K HA -0.215 4.104 4.320 -0.001 0.000 0.214 20 K C 2.030 178.640 176.600 0.017 0.000 1.051 20 K CA 1.649 57.952 56.287 0.026 0.000 0.931 20 K CB -0.013 32.507 32.500 0.033 0.000 0.715 20 K HN 0.222 nan 8.250 nan 0.000 0.446 21 K N -0.149 120.278 120.400 0.045 0.000 2.442 21 K HA -0.086 4.234 4.320 -0.001 0.000 0.198 21 K C 1.578 178.179 176.600 0.000 0.000 1.044 21 K CA 1.518 57.821 56.287 0.026 0.000 0.948 21 K CB -0.014 32.521 32.500 0.059 0.000 0.762 21 K HN 0.418 nan 8.250 nan 0.000 0.472 22 T N -3.425 111.139 114.554 0.017 0.000 3.086 22 T HA 0.233 4.582 4.350 -0.001 0.000 0.250 22 T C 1.260 175.964 174.700 0.007 0.000 1.074 22 T CA 0.342 62.446 62.100 0.007 0.000 0.988 22 T CB 0.641 69.530 68.868 0.035 0.000 0.988 22 T HN 0.297 nan 8.240 nan 0.000 0.530 23 G N 0.806 109.596 108.800 -0.018 0.000 2.159 23 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.227 23 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.227 23 G C 0.046 174.895 174.900 -0.085 0.000 0.986 23 G CA -0.205 44.870 45.100 -0.041 0.000 0.651 23 G HN 0.615 nan 8.290 nan 0.000 0.523 24 V N 1.431 121.278 119.914 -0.113 0.000 2.485 24 V HA 0.373 4.493 4.120 -0.001 0.000 0.287 24 V C 0.708 176.504 176.094 -0.495 0.000 1.022 24 V CA 0.567 62.703 62.300 -0.274 0.000 1.067 24 V CB 0.885 32.566 31.823 -0.237 0.000 0.967 24 V HN 0.313 nan 8.190 nan 0.000 0.479 25 I N 6.923 127.214 120.570 -0.465 0.000 2.354 25 I HA 0.416 4.586 4.170 -0.001 0.000 0.286 25 I C -0.316 175.563 176.117 -0.397 0.000 1.007 25 I CA 0.026 61.105 61.300 -0.369 0.000 1.167 25 I CB 1.005 38.910 38.000 -0.158 0.000 1.320 25 I HN 0.379 nan 8.210 nan 0.000 0.458 26 F N 4.682 124.630 119.950 -0.004 0.000 2.394 26 F HA 0.344 4.871 4.527 -0.001 0.000 0.340 26 F C 1.246 177.041 175.800 -0.008 0.000 1.105 26 F CA -0.345 57.649 58.000 -0.011 0.000 1.124 26 F CB 1.158 40.150 39.000 -0.015 0.000 1.145 26 F HN 0.504 nan 8.300 nan 0.000 0.505 27 E N 0.780 121.090 120.200 0.182 0.000 2.244 27 E HA 0.137 4.487 4.350 -0.001 0.000 0.196 27 E C 0.305 176.955 176.600 0.083 0.000 0.939 27 E CA 0.008 56.468 56.400 0.098 0.000 0.884 27 E CB 0.494 30.232 29.700 0.062 0.000 0.850 27 E HN 0.418 nan 8.360 nan 0.000 0.481 28 R N 1.045 121.594 120.500 0.081 0.000 2.604 28 R HA 0.307 4.646 4.340 -0.001 0.000 0.287 28 R C -0.883 175.426 176.300 0.014 0.000 0.970 28 R CA -0.180 55.943 56.100 0.040 0.000 0.946 28 R CB 1.165 31.481 30.300 0.026 0.000 1.127 28 R HN -0.049 nan 8.270 nan 0.000 0.473 29 E N 0.879 121.074 120.200 -0.009 0.000 2.331 29 E HA 0.357 4.707 4.350 -0.001 0.000 0.275 29 E C -1.548 175.026 176.600 -0.043 0.000 0.895 29 E CA -0.779 55.588 56.400 -0.056 0.000 0.753 29 E CB 2.329 32.003 29.700 -0.043 0.000 1.216 29 E HN 0.544 nan 8.360 nan 0.000 0.434 30 S N 0.124 115.788 115.700 -0.061 0.000 2.579 30 S HA 0.205 4.675 4.470 -0.001 0.000 0.272 30 S C 0.840 175.413 174.600 -0.044 0.000 1.141 30 S CA -0.056 58.123 58.200 -0.036 0.000 0.843 30 S CB 1.685 64.875 63.200 -0.017 0.000 1.122 30 S HN 0.524 nan 8.310 nan 0.000 0.468 31 S N 1.386 117.069 115.700 -0.028 0.000 2.423 31 S HA -0.128 4.342 4.470 -0.001 0.000 0.238 31 S C 1.240 175.823 174.600 -0.028 0.000 1.028 31 S CA 1.967 60.151 58.200 -0.027 0.000 1.000 31 S CB -0.751 62.441 63.200 -0.015 0.000 0.797 31 S HN 0.680 nan 8.310 nan 0.000 0.487 32 I N -0.726 119.833 120.570 -0.018 0.000 4.032 32 I HA 0.479 4.649 4.170 -0.001 0.000 0.313 32 I C -0.169 175.958 176.117 0.018 0.000 1.272 32 I CA -0.010 61.292 61.300 0.003 0.000 1.307 32 I CB 0.766 38.778 38.000 0.019 0.000 1.155 32 I HN 0.271 nan 8.210 nan 0.000 0.431 33 L N 0.406 121.623 121.223 -0.011 0.000 2.455 33 L HA 0.588 4.927 4.340 -0.001 0.000 0.264 33 L C -1.032 175.758 176.870 -0.132 0.000 0.968 33 L CA -0.295 54.534 54.840 -0.017 0.000 0.827 33 L CB 1.809 43.908 42.059 0.067 0.000 1.317 33 L HN -0.051 nan 8.230 nan 0.000 0.407 34 R N 3.269 123.614 120.500 -0.258 0.000 2.473 34 R HA 0.509 4.849 4.340 -0.001 0.000 0.303 34 R C -1.333 174.750 176.300 -0.361 0.000 1.002 34 R CA -0.439 55.394 56.100 -0.444 0.000 0.884 34 R CB 1.595 31.389 30.300 -0.843 0.000 1.173 34 R HN 0.652 nan 8.270 nan 0.000 0.464 35 E N 1.454 121.584 120.200 -0.117 0.000 2.145 35 E HA 0.432 4.782 4.350 -0.001 0.000 0.270 35 E C -0.409 176.318 176.600 0.211 0.000 0.906 35 E CA -0.746 55.676 56.400 0.037 0.000 0.761 35 E CB 2.248 31.958 29.700 0.017 0.000 1.116 35 E HN 0.630 nan 8.360 nan 0.000 0.408 36 G N 1.879 110.835 108.800 0.260 0.000 2.511 36 G HA2 0.270 4.229 3.960 -0.001 0.000 0.318 36 G HA3 0.270 4.229 3.960 -0.001 0.000 0.318 36 G C -0.391 174.545 174.900 0.061 0.000 1.210 36 G CA -0.705 44.492 45.100 0.162 0.000 0.969 36 G HN 0.181 nan 8.290 nan 0.000 0.484 37 K N 1.902 122.317 120.400 0.026 0.000 2.111 37 K HA 0.173 4.493 4.320 -0.001 0.000 0.249 37 K C 0.090 176.689 176.600 -0.002 0.000 1.157 37 K CA 0.441 56.735 56.287 0.012 0.000 1.048 37 K CB 0.161 32.666 32.500 0.008 0.000 1.498 37 K HN 0.879 nan 8.250 nan 0.000 0.344 38 D N 0.202 120.600 120.400 -0.003 0.000 4.428 38 D HA -0.133 4.507 4.640 -0.001 0.000 0.107 38 D C -0.159 176.120 176.300 -0.034 0.000 0.396 38 D CA -0.226 53.764 54.000 -0.018 0.000 0.578 38 D CB -1.036 39.751 40.800 -0.021 0.000 1.639 38 D HN 0.357 nan 8.370 nan 0.000 0.034 39 I N 1.893 122.452 120.570 -0.018 0.000 2.680 39 I HA 0.501 4.670 4.170 -0.001 0.000 0.291 39 I C -1.554 174.583 176.117 0.033 0.000 1.244 39 I CA -0.748 60.536 61.300 -0.026 0.000 1.042 39 I CB 1.902 39.888 38.000 -0.025 0.000 1.277 39 I HN 0.157 nan 8.210 nan 0.000 0.423 40 V N 4.659 124.521 119.914 -0.087 0.000 2.638 40 V HA 0.767 4.886 4.120 -0.001 0.000 0.306 40 V C -0.621 175.241 176.094 -0.387 0.000 1.052 40 V CA -0.631 61.554 62.300 -0.191 0.000 0.885 40 V CB 1.100 32.769 31.823 -0.256 0.000 0.999 40 V HN 0.892 nan 8.190 nan 0.000 0.424 41 C N 3.117 122.184 119.300 -0.388 0.000 2.417 41 C HA 0.795 5.255 4.460 -0.001 0.000 0.324 41 C C -0.198 174.535 174.990 -0.427 0.000 1.240 41 C CA -0.954 57.806 59.018 -0.429 0.000 1.632 41 C CB 0.044 27.675 27.740 -0.183 0.000 2.241 41 C HN 0.791 nan 8.230 nan 0.000 0.499 42 F N 2.852 122.745 119.950 -0.095 0.000 2.424 42 F HA 0.418 4.944 4.527 -0.001 0.000 0.356 42 F C 0.804 176.500 175.800 -0.172 0.000 1.110 42 F CA -0.528 57.381 58.000 -0.153 0.000 1.161 42 F CB 0.792 39.640 39.000 -0.253 0.000 1.115 42 F HN 0.326 nan 8.300 nan 0.000 0.507 43 M N 5.531 125.152 119.600 0.036 0.000 2.206 43 M HA 0.323 4.803 4.480 -0.001 0.000 0.353 43 M C -0.469 175.819 176.300 -0.020 0.000 1.242 43 M CA -0.245 55.047 55.300 -0.014 0.000 1.179 43 M CB 0.434 33.014 32.600 -0.033 0.000 1.374 43 M HN 0.437 nan 8.290 nan 0.000 0.427 44 V N 3.783 123.669 119.914 -0.046 0.000 3.155 44 V HA 0.604 4.723 4.120 -0.001 0.000 0.313 44 V C -0.061 176.038 176.094 0.009 0.000 1.162 44 V CA -0.985 61.276 62.300 -0.065 0.000 1.048 44 V CB 2.784 34.441 31.823 -0.278 0.000 1.092 44 V HN 0.745 nan 8.190 nan 0.000 0.447 45 R N 2.646 123.176 120.500 0.050 0.000 2.500 45 R HA 0.328 4.667 4.340 -0.001 0.000 0.275 45 R C -1.781 174.607 176.300 0.147 0.000 1.051 45 R CA -1.590 54.563 56.100 0.088 0.000 1.088 45 R CB 0.923 31.270 30.300 0.078 0.000 1.063 45 R HN 0.548 nan 8.270 nan 0.000 0.511 46 P HA -0.157 nan 4.420 nan 0.000 0.216 46 P C 1.177 178.641 177.300 0.272 0.000 1.153 46 P CA 1.470 64.701 63.100 0.217 0.000 0.848 46 P CB -0.037 31.801 31.700 0.231 0.000 0.787 47 F N 0.806 120.809 119.950 0.089 0.000 2.269 47 F HA -0.140 4.386 4.527 -0.000 0.000 0.301 47 F C 1.761 177.622 175.800 0.102 0.000 1.082 47 F CA 1.036 59.091 58.000 0.091 0.000 1.360 47 F CB -0.316 38.713 39.000 0.048 0.000 1.041 47 F HN -0.090 nan 8.300 nan 0.000 0.512 48 D N -0.661 119.919 120.400 0.299 0.000 2.340 48 D HA -0.033 4.607 4.640 -0.001 0.000 0.220 48 D C 2.288 178.759 176.300 0.285 0.000 1.039 48 D CA 0.359 54.521 54.000 0.271 0.000 0.866 48 D CB 0.014 40.978 40.800 0.275 0.000 0.913 48 D HN 0.113 nan 8.370 nan 0.000 0.523 49 V N 2.158 122.192 119.914 0.200 0.000 2.255 49 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 49 V C -0.610 175.599 176.094 0.191 0.000 1.051 49 V CA 1.871 64.276 62.300 0.175 0.000 1.018 49 V CB -1.152 30.755 31.823 0.139 0.000 0.641 49 V HN 0.178 nan 8.190 nan 0.000 0.445 50 P HA -0.127 nan 4.420 nan 0.000 0.218 50 P C 1.792 179.162 177.300 0.116 0.000 1.149 50 P CA 2.036 65.192 63.100 0.093 0.000 0.817 50 P CB -0.346 31.381 31.700 0.044 0.000 0.785 51 T N -4.265 110.378 114.554 0.148 0.000 3.085 51 T HA -0.103 4.247 4.350 -0.001 0.000 0.263 51 T C 1.543 176.286 174.700 0.072 0.000 1.127 51 T CA 0.640 62.800 62.100 0.101 0.000 1.103 51 T CB -0.928 67.981 68.868 0.069 0.000 0.921 51 T HN -0.037 nan 8.240 nan 0.000 0.510 52 Y N 0.428 120.759 120.300 0.052 0.000 2.420 52 Y HA 0.403 4.952 4.550 -0.001 0.000 0.292 52 Y C 2.066 178.014 175.900 0.079 0.000 1.119 52 Y CA 0.472 58.604 58.100 0.052 0.000 1.229 52 Y CB 0.051 38.555 38.460 0.073 0.000 1.026 52 Y HN 0.218 nan 8.280 nan 0.000 0.554 53 L N -1.988 119.357 121.223 0.203 0.000 2.202 53 L HA -0.076 4.264 4.340 -0.001 0.000 0.205 53 L C 2.087 179.004 176.870 0.079 0.000 1.083 53 L CA 0.215 55.132 54.840 0.128 0.000 0.790 53 L CB -0.397 41.713 42.059 0.085 0.000 0.942 53 L HN -0.040 nan 8.230 nan 0.000 0.452 54 V N -0.750 119.203 119.914 0.066 0.000 2.343 54 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 54 V C 2.235 178.343 176.094 0.022 0.000 1.051 54 V CA 1.629 63.946 62.300 0.029 0.000 1.036 54 V CB -0.694 31.142 31.823 0.022 0.000 0.654 54 V HN 0.489 nan 8.190 nan 0.000 0.451 55 H N 0.365 119.421 119.070 -0.022 0.000 2.533 55 H HA 0.139 4.695 4.556 -0.000 0.000 0.271 55 H C 1.770 177.089 175.328 -0.015 0.000 1.000 55 H CA 0.600 56.626 56.048 -0.038 0.000 1.149 55 H CB -0.279 29.432 29.762 -0.085 0.000 1.375 55 H HN 0.497 nan 8.280 nan 0.000 0.582 56 G N 1.341 110.202 108.800 0.102 0.000 2.296 56 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.282 56 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.282 56 G C 1.318 176.309 174.900 0.151 0.000 1.014 56 G CA 0.871 46.033 45.100 0.104 0.000 0.812 56 G HN 0.519 nan 8.290 nan 0.000 0.508 57 V N -4.120 115.894 119.914 0.165 0.000 3.235 57 V HA 0.707 4.827 4.120 -0.001 0.000 0.259 57 V C 1.157 177.451 176.094 0.333 0.000 1.133 57 V CA 1.441 63.841 62.300 0.167 0.000 1.128 57 V CB 0.066 31.879 31.823 -0.018 0.000 0.757 57 V HN 1.733 nan 8.190 nan 0.000 0.469 58 A N -0.225 122.790 122.820 0.325 0.000 2.413 58 A HA 0.699 5.018 4.320 -0.001 0.000 0.307 58 A C 0.146 177.833 177.584 0.171 0.000 1.087 58 A CA -0.105 52.123 52.037 0.318 0.000 0.750 58 A CB 1.510 20.742 19.000 0.386 0.000 1.296 58 A HN 0.171 nan 8.150 nan 0.000 0.423 59 D N 0.033 120.496 120.400 0.105 0.000 2.324 59 D HA 0.223 4.863 4.640 -0.001 0.000 0.212 59 D C 0.132 176.447 176.300 0.025 0.000 0.984 59 D CA 1.320 55.354 54.000 0.056 0.000 0.885 59 D CB 0.445 41.259 40.800 0.024 0.000 0.996 59 D HN 0.497 nan 8.370 nan 0.000 0.505 60 I N -0.340 120.228 120.570 -0.004 0.000 2.769 60 I HA 0.546 4.716 4.170 -0.001 0.000 0.298 60 I C -0.016 176.026 176.117 -0.125 0.000 1.128 60 I CA -0.804 60.444 61.300 -0.087 0.000 1.031 60 I CB 2.786 40.738 38.000 -0.079 0.000 1.235 60 I HN -0.115 nan 8.210 nan 0.000 0.423 61 G N 3.092 111.691 108.800 -0.334 0.000 2.687 61 G HA2 0.779 4.738 3.960 -0.001 0.000 0.291 61 G HA3 0.779 4.738 3.960 -0.001 0.000 0.291 61 G C -2.050 172.480 174.900 -0.617 0.000 1.420 61 G CA -0.433 44.526 45.100 -0.235 0.000 0.796 61 G HN 0.280 nan 8.290 nan 0.000 0.485 62 F N 0.427 120.438 119.950 0.102 0.000 2.617 62 F HA 0.599 5.125 4.527 -0.000 0.000 0.325 62 F C 0.447 176.316 175.800 0.115 0.000 1.179 62 F CA -0.840 57.229 58.000 0.116 0.000 0.965 62 F CB 1.820 40.899 39.000 0.131 0.000 1.232 62 F HN 0.783 nan 8.300 nan 0.000 0.461 63 C N -0.017 119.435 119.300 0.253 0.000 3.321 63 C HA 0.974 5.434 4.460 -0.001 0.000 0.329 63 C C 0.286 175.411 174.990 0.226 0.000 1.394 63 C CA -0.991 58.152 59.018 0.208 0.000 1.291 63 C CB 1.222 29.049 27.740 0.146 0.000 1.606 63 C HN 1.121 nan 8.230 nan 0.000 0.463 64 G N 0.403 109.310 108.800 0.178 0.000 2.562 64 G HA2 0.480 4.439 3.960 -0.001 0.000 0.275 64 G HA3 0.480 4.439 3.960 -0.001 0.000 0.275 64 G C 0.680 175.694 174.900 0.190 0.000 1.196 64 G CA 0.408 45.611 45.100 0.172 0.000 0.908 64 G HN 1.021 nan 8.290 nan 0.000 0.524 65 T N 0.753 115.437 114.554 0.216 0.000 2.721 65 T HA -0.204 4.146 4.350 -0.001 0.000 0.268 65 T C 2.131 176.828 174.700 -0.004 0.000 1.038 65 T CA 2.077 64.254 62.100 0.128 0.000 1.145 65 T CB -0.277 68.673 68.868 0.135 0.000 0.858 65 T HN 0.771 nan 8.240 nan 0.000 0.459 66 D N 1.923 122.398 120.400 0.126 0.000 2.092 66 D HA -0.122 4.518 4.640 -0.001 0.000 0.193 66 D C 2.377 178.680 176.300 0.006 0.000 0.994 66 D CA 1.731 55.789 54.000 0.097 0.000 0.828 66 D CB -1.118 39.670 40.800 -0.020 0.000 0.963 66 D HN 0.496 nan 8.370 nan 0.000 0.450 67 V N -0.687 119.209 119.914 -0.030 0.000 2.453 67 V HA -0.099 4.020 4.120 -0.001 0.000 0.247 67 V C 2.747 178.769 176.094 -0.119 0.000 1.048 67 V CA 0.821 63.008 62.300 -0.189 0.000 1.049 67 V CB -1.024 30.668 31.823 -0.218 0.000 0.672 67 V HN 0.141 nan 8.190 nan 0.000 0.457 68 L N -0.463 120.716 121.223 -0.072 0.000 2.042 68 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 68 L C 2.734 179.529 176.870 -0.125 0.000 1.076 68 L CA 1.995 56.779 54.840 -0.093 0.000 0.749 68 L CB -0.476 41.518 42.059 -0.109 0.000 0.893 68 L HN 0.330 nan 8.230 nan 0.000 0.432 69 L N -0.821 120.297 121.223 -0.174 0.000 2.179 69 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 69 L C 2.530 179.351 176.870 -0.081 0.000 1.096 69 L CA 0.628 55.347 54.840 -0.202 0.000 0.779 69 L CB -0.263 41.525 42.059 -0.453 0.000 0.922 69 L HN 0.225 nan 8.230 nan 0.000 0.443 70 E N 0.734 120.918 120.200 -0.027 0.000 2.106 70 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 70 E C 0.294 176.913 176.600 0.031 0.000 0.984 70 E CA 0.972 57.408 56.400 0.061 0.000 0.806 70 E CB 0.269 30.033 29.700 0.106 0.000 0.750 70 E HN 0.043 nan 8.360 nan 0.000 0.458 71 K N 1.278 121.667 120.400 -0.018 0.000 2.183 71 K HA 0.177 4.496 4.320 -0.001 0.000 0.274 71 K C -0.512 176.077 176.600 -0.020 0.000 1.009 71 K CA -0.188 56.100 56.287 0.001 0.000 0.888 71 K CB 1.321 33.825 32.500 0.005 0.000 1.078 71 K HN 0.111 nan 8.250 nan 0.000 0.459 72 E N 1.674 121.867 120.200 -0.011 0.000 2.594 72 E HA -0.004 4.345 4.350 -0.001 0.000 0.300 72 E C -0.315 176.262 176.600 -0.039 0.000 1.568 72 E CA -0.122 56.260 56.400 -0.030 0.000 1.811 72 E CB -0.197 29.491 29.700 -0.019 0.000 1.458 72 E HN 0.455 nan 8.360 nan 0.000 0.470 73 T N -1.278 113.248 114.554 -0.046 0.000 2.806 73 T HA 0.313 4.663 4.350 -0.001 0.000 0.290 73 T C 0.286 174.944 174.700 -0.070 0.000 0.966 73 T CA -1.050 61.022 62.100 -0.047 0.000 1.060 73 T CB 1.589 70.436 68.868 -0.035 0.000 0.927 73 T HN 0.078 nan 8.240 nan 0.000 0.485 74 S N 5.257 120.916 115.700 -0.068 0.000 2.601 74 S HA 0.622 5.091 4.470 -0.001 0.000 0.312 74 S C -0.149 174.398 174.600 -0.089 0.000 1.107 74 S CA -1.006 57.142 58.200 -0.086 0.000 1.129 74 S CB -0.114 63.039 63.200 -0.079 0.000 0.982 74 S HN 0.853 nan 8.310 nan 0.000 0.469 75 L N 1.726 122.884 121.223 -0.108 0.000 2.283 75 L HA 0.722 5.061 4.340 -0.001 0.000 0.259 75 L C 0.035 176.814 176.870 -0.151 0.000 1.027 75 L CA -1.472 53.302 54.840 -0.111 0.000 0.828 75 L CB 1.290 43.300 42.059 -0.082 0.000 1.380 75 L HN 0.744 nan 8.230 nan 0.000 0.425 76 I N 1.234 121.702 120.570 -0.170 0.000 2.588 76 I HA 0.166 4.336 4.170 -0.001 0.000 0.283 76 I C -0.286 175.703 176.117 -0.213 0.000 1.119 76 I CA 0.208 61.377 61.300 -0.219 0.000 1.419 76 I CB 0.842 38.645 38.000 -0.329 0.000 1.394 76 I HN 0.793 nan 8.210 nan 0.000 0.562 77 Q N 5.380 125.048 119.800 -0.219 0.000 2.771 77 Q HA 0.392 4.732 4.340 -0.001 0.000 0.247 77 Q C -2.533 173.345 176.000 -0.203 0.000 0.986 77 Q CA -1.683 53.985 55.803 -0.224 0.000 0.713 77 Q CB 1.208 29.764 28.738 -0.303 0.000 1.241 77 Q HN 0.535 nan 8.270 nan 0.000 0.488 78 P HA -0.066 nan 4.420 nan 0.000 0.216 78 P C -0.353 176.889 177.300 -0.097 0.000 1.153 78 P CA 1.236 64.247 63.100 -0.148 0.000 0.848 78 P CB 0.095 31.727 31.700 -0.114 0.000 0.787 79 F N -4.292 115.543 119.950 -0.192 0.000 2.817 79 F HA 0.560 5.087 4.527 -0.001 0.000 0.317 79 F C -1.029 174.611 175.800 -0.265 0.000 1.168 79 F CA -2.031 55.731 58.000 -0.398 0.000 0.911 79 F CB 0.157 39.003 39.000 -0.257 0.000 1.337 79 F HN -0.357 nan 8.300 nan 0.000 0.464 80 F N 1.337 121.466 119.950 0.298 0.000 2.450 80 F HA 0.705 5.232 4.527 -0.001 0.000 0.328 80 F C 0.014 175.947 175.800 0.222 0.000 1.068 80 F CA -1.421 56.666 58.000 0.144 0.000 1.007 80 F CB 0.579 39.584 39.000 0.008 0.000 1.251 80 F HN 0.147 nan 8.300 nan 0.000 0.492 81 I N 2.324 123.133 120.570 0.399 0.000 2.325 81 I HA 0.276 4.446 4.170 -0.001 0.000 0.291 81 I C -2.417 173.858 176.117 0.263 0.000 1.019 81 I CA -2.779 58.733 61.300 0.354 0.000 1.302 81 I CB 0.519 38.737 38.000 0.364 0.000 1.401 81 I HN 0.241 nan 8.210 nan 0.000 0.485 82 P HA 0.217 nan 4.420 nan 0.000 0.267 82 P C -0.110 177.257 177.300 0.112 0.000 1.205 82 P CA 0.233 63.427 63.100 0.156 0.000 0.765 82 P CB 0.843 32.642 31.700 0.166 0.000 0.828 83 T N 1.679 116.258 114.554 0.042 0.000 2.792 83 T HA 0.338 4.687 4.350 -0.001 0.000 0.303 83 T C -1.080 173.616 174.700 -0.007 0.000 1.310 83 T CA -0.883 61.231 62.100 0.025 0.000 1.007 83 T CB 0.547 69.430 68.868 0.025 0.000 1.335 83 T HN 0.185 nan 8.240 nan 0.000 0.504 84 N N 1.480 120.177 118.700 -0.005 0.000 2.513 84 N HA 0.381 5.120 4.740 -0.001 0.000 0.268 84 N C -0.095 175.396 175.510 -0.032 0.000 1.180 84 N CA -0.312 52.728 53.050 -0.017 0.000 0.948 84 N CB 0.236 38.717 38.487 -0.009 0.000 1.083 84 N HN 0.477 nan 8.380 nan 0.000 0.455 85 I N 1.545 122.086 120.570 -0.047 0.000 2.906 85 I HA -0.125 4.045 4.170 -0.001 0.000 0.302 85 I C 0.619 176.709 176.117 -0.045 0.000 1.220 85 I CA 0.629 61.894 61.300 -0.058 0.000 1.441 85 I CB -0.269 37.696 38.000 -0.058 0.000 1.336 85 I HN 0.593 nan 8.210 nan 0.000 0.565 86 S N 6.545 122.216 115.700 -0.047 0.000 2.661 86 S HA 0.779 5.249 4.470 -0.001 0.000 0.285 86 S C -0.758 173.798 174.600 -0.074 0.000 1.138 86 S CA -1.276 56.893 58.200 -0.051 0.000 0.855 86 S CB 2.389 65.567 63.200 -0.036 0.000 1.136 86 S HN 0.572 nan 8.310 nan 0.000 0.484 87 R N 0.542 120.972 120.500 -0.116 0.000 2.628 87 R HA 0.447 4.787 4.340 -0.001 0.000 0.288 87 R C -1.057 175.053 176.300 -0.317 0.000 0.980 87 R CA -0.926 55.057 56.100 -0.194 0.000 0.891 87 R CB 1.373 31.577 30.300 -0.161 0.000 1.188 87 R HN 0.527 nan 8.270 nan 0.000 0.450 88 M N 3.119 122.355 119.600 -0.606 0.000 2.217 88 M HA 0.155 4.634 4.480 -0.001 0.000 0.352 88 M C 0.019 175.985 176.300 -0.556 0.000 1.376 88 M CA -0.081 54.765 55.300 -0.756 0.000 1.107 88 M CB 0.898 32.602 32.600 -1.493 0.000 1.723 88 M HN 0.607 nan 8.290 nan 0.000 0.461 89 V N 3.276 122.965 119.914 -0.375 0.000 3.102 89 V HA 0.698 4.818 4.120 -0.001 0.000 0.312 89 V C -1.137 174.811 176.094 -0.243 0.000 1.135 89 V CA -1.330 60.800 62.300 -0.284 0.000 1.022 89 V CB 2.201 33.921 31.823 -0.172 0.000 1.056 89 V HN 0.706 nan 8.190 nan 0.000 0.436 90 L N 2.428 123.527 121.223 -0.206 0.000 2.289 90 L HA 0.929 5.268 4.340 -0.001 0.000 0.285 90 L C 0.162 177.022 176.870 -0.016 0.000 1.049 90 L CA 0.367 55.153 54.840 -0.089 0.000 0.804 90 L CB 0.782 42.828 42.059 -0.022 0.000 1.195 90 L HN 1.297 nan 8.230 nan 0.000 0.428 91 A N 2.981 125.810 122.820 0.016 0.000 2.515 91 A HA 0.981 5.300 4.320 -0.001 0.000 0.296 91 A C -0.537 177.071 177.584 0.040 0.000 1.094 91 A CA 0.027 52.077 52.037 0.022 0.000 0.718 91 A CB 1.645 20.648 19.000 0.005 0.000 1.307 91 A HN 0.999 nan 8.150 nan 0.000 0.408 92 G N -0.374 108.446 108.800 0.033 0.000 2.608 92 G HA2 0.675 4.634 3.960 -0.001 0.000 0.291 92 G HA3 0.675 4.634 3.960 -0.001 0.000 0.291 92 G C -3.469 171.443 174.900 0.020 0.000 1.425 92 G CA -1.190 43.927 45.100 0.029 0.000 0.787 92 G HN 0.496 nan 8.290 nan 0.000 0.484 93 P HA 0.131 nan 4.420 nan 0.000 0.265 93 P C -0.261 177.045 177.300 0.011 0.000 1.187 93 P CA 0.058 63.164 63.100 0.010 0.000 0.766 93 P CB 0.524 32.228 31.700 0.007 0.000 0.820 94 K N 2.063 122.468 120.400 0.009 0.000 2.416 94 K HA 0.288 4.608 4.320 -0.001 0.000 0.283 94 K C 1.482 178.087 176.600 0.009 0.000 1.037 94 K CA 1.315 57.608 56.287 0.009 0.000 0.995 94 K CB -0.582 31.923 32.500 0.007 0.000 0.938 94 K HN 0.721 nan 8.250 nan 0.000 0.475 95 G N 3.433 112.240 108.800 0.011 0.000 2.396 95 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.242 95 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.242 95 G C 1.088 175.994 174.900 0.010 0.000 1.069 95 G CA 0.259 45.365 45.100 0.010 0.000 0.633 95 G HN 0.635 nan 8.290 nan 0.000 0.517 96 R N 2.188 122.693 120.500 0.008 0.000 2.377 96 R HA 0.191 4.531 4.340 -0.001 0.000 0.207 96 R C 2.046 178.348 176.300 0.003 0.000 1.075 96 R CA 1.756 57.859 56.100 0.004 0.000 1.035 96 R CB -0.952 29.349 30.300 0.001 0.000 0.857 96 R HN 1.563 nan 8.270 nan 0.000 0.475 97 G N 0.894 109.702 108.800 0.012 0.000 2.566 97 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.280 97 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.280 97 G C -0.094 174.813 174.900 0.012 0.000 1.225 97 G CA 0.077 45.188 45.100 0.018 0.000 0.966 97 G HN 0.308 nan 8.290 nan 0.000 0.560 98 I N 2.219 122.787 120.570 -0.004 0.000 2.439 98 I HA 0.362 4.532 4.170 -0.001 0.000 0.285 98 I C -2.169 173.886 176.117 -0.103 0.000 1.021 98 I CA -1.864 59.400 61.300 -0.059 0.000 1.091 98 I CB 2.389 40.365 38.000 -0.041 0.000 1.242 98 I HN 0.246 nan 8.210 nan 0.000 0.439 99 P HA 0.128 nan 4.420 nan 0.000 0.268 99 P C -1.078 176.121 177.300 -0.168 0.000 1.204 99 P CA -0.292 62.737 63.100 -0.119 0.000 0.768 99 P CB 0.415 32.052 31.700 -0.104 0.000 0.842 100 E N 1.383 121.512 120.200 -0.118 0.000 2.338 100 E HA 0.468 4.818 4.350 -0.001 0.000 0.272 100 E C 1.280 177.810 176.600 -0.117 0.000 1.029 100 E CA 0.411 56.740 56.400 -0.117 0.000 0.872 100 E CB 0.131 29.788 29.700 -0.071 0.000 1.015 100 E HN 0.684 nan 8.360 nan 0.000 0.417 101 G N 2.723 111.445 108.800 -0.129 0.000 2.833 101 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.260 101 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.260 101 G C -0.311 174.531 174.900 -0.095 0.000 1.412 101 G CA -0.140 44.904 45.100 -0.095 0.000 0.986 101 G HN 0.563 nan 8.290 nan 0.000 0.556 102 E N 2.892 123.050 120.200 -0.071 0.000 2.104 102 E HA 0.455 4.805 4.350 -0.001 0.000 0.278 102 E C 0.066 176.623 176.600 -0.072 0.000 1.127 102 E CA -0.097 56.285 56.400 -0.031 0.000 0.897 102 E CB 0.297 29.988 29.700 -0.015 0.000 1.043 102 E HN 0.362 nan 8.360 nan 0.000 0.410 103 K N 5.257 125.601 120.400 -0.093 0.000 2.253 103 K HA 0.320 4.640 4.320 -0.001 0.000 0.277 103 K C -0.189 176.398 176.600 -0.020 0.000 1.053 103 K CA -0.464 55.750 56.287 -0.123 0.000 0.892 103 K CB 1.121 33.465 32.500 -0.260 0.000 1.102 103 K HN 0.378 nan 8.250 nan 0.000 0.469 104 R N 3.432 123.926 120.500 -0.010 0.000 2.298 104 R HA 0.420 4.759 4.340 -0.001 0.000 0.310 104 R C 0.083 176.407 176.300 0.039 0.000 1.068 104 R CA -0.220 55.893 56.100 0.022 0.000 0.957 104 R CB 0.332 30.642 30.300 0.015 0.000 1.003 104 R HN 0.519 nan 8.270 nan 0.000 0.454 105 I N 2.017 122.629 120.570 0.070 0.000 2.468 105 I HA 0.327 4.497 4.170 -0.001 0.000 0.285 105 I C -0.215 175.956 176.117 0.090 0.000 1.039 105 I CA -0.859 60.499 61.300 0.097 0.000 1.074 105 I CB 2.042 40.136 38.000 0.157 0.000 1.228 105 I HN 0.636 nan 8.210 nan 0.000 0.436 106 A N 4.212 127.078 122.820 0.077 0.000 2.310 106 A HA 0.873 5.193 4.320 -0.001 0.000 0.299 106 A C -0.138 177.500 177.584 0.091 0.000 1.147 106 A CA -0.294 51.784 52.037 0.068 0.000 0.818 106 A CB 1.446 20.474 19.000 0.047 0.000 1.096 106 A HN 0.693 nan 8.150 nan 0.000 0.495 107 T N 0.143 114.752 114.554 0.091 0.000 2.831 107 T HA 0.322 4.672 4.350 -0.001 0.000 0.333 107 T C -0.166 174.567 174.700 0.055 0.000 1.684 107 T CA -0.525 61.656 62.100 0.136 0.000 1.049 107 T CB 0.882 69.875 68.868 0.209 0.000 1.518 107 T HN 0.575 nan 8.240 nan 0.000 0.491 108 K N 1.316 121.703 120.400 -0.023 0.000 2.444 108 K HA 0.262 4.581 4.320 -0.001 0.000 0.193 108 K C -0.331 176.026 176.600 -0.406 0.000 1.024 108 K CA 0.467 56.561 56.287 -0.323 0.000 1.077 108 K CB 0.109 32.250 32.500 -0.599 0.000 0.833 108 K HN 0.406 nan 8.250 nan 0.000 0.517 109 F N 0.437 120.509 119.950 0.204 0.000 2.530 109 F HA 0.262 4.789 4.527 -0.001 0.000 0.318 109 F C -1.993 173.909 175.800 0.169 0.000 1.356 109 F CA -2.490 55.648 58.000 0.230 0.000 1.135 109 F CB 1.160 40.272 39.000 0.186 0.000 1.315 109 F HN -0.127 nan 8.300 nan 0.000 0.549 110 P HA -0.201 nan 4.420 nan 0.000 0.214 110 P C 1.307 178.721 177.300 0.190 0.000 1.169 110 P CA 1.621 64.830 63.100 0.183 0.000 0.908 110 P CB 0.295 32.073 31.700 0.131 0.000 0.791 111 N N -0.727 118.088 118.700 0.192 0.000 2.084 111 N HA -0.101 4.639 4.740 -0.001 0.000 0.190 111 N C 1.859 177.470 175.510 0.168 0.000 1.030 111 N CA 1.011 54.152 53.050 0.152 0.000 0.849 111 N CB -1.330 37.230 38.487 0.123 0.000 1.012 111 N HN -0.012 nan 8.380 nan 0.000 0.423 112 V N 1.167 121.213 119.914 0.220 0.000 2.287 112 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 112 V C 2.735 178.966 176.094 0.229 0.000 1.053 112 V CA 2.313 64.747 62.300 0.224 0.000 1.027 112 V CB -1.017 30.968 31.823 0.270 0.000 0.646 112 V HN 0.534 nan 8.190 nan 0.000 0.447 113 T N -1.826 112.870 114.554 0.238 0.000 2.985 113 T HA -0.225 4.124 4.350 -0.001 0.000 0.266 113 T C 1.859 176.701 174.700 0.235 0.000 1.076 113 T CA 1.682 63.932 62.100 0.250 0.000 1.135 113 T CB -0.175 68.833 68.868 0.234 0.000 0.890 113 T HN 0.522 nan 8.240 nan 0.000 0.480 114 Q N 0.306 120.212 119.800 0.177 0.000 2.084 114 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 114 Q C 2.611 178.672 176.000 0.102 0.000 0.978 114 Q CA 1.224 57.102 55.803 0.125 0.000 0.844 114 Q CB -0.082 28.714 28.738 0.096 0.000 0.898 114 Q HN 0.566 nan 8.270 nan 0.000 0.426 115 R N -0.748 119.820 120.500 0.113 0.000 2.075 115 R HA -0.174 4.165 4.340 -0.001 0.000 0.232 115 R C 2.281 178.628 176.300 0.078 0.000 1.126 115 R CA 1.518 57.666 56.100 0.081 0.000 0.963 115 R CB -0.458 29.891 30.300 0.081 0.000 0.858 115 R HN 0.339 nan 8.270 nan 0.000 0.435 116 Y N 0.795 121.103 120.300 0.012 0.000 2.165 116 Y HA -0.325 4.225 4.550 -0.001 0.000 0.286 116 Y C 2.306 178.136 175.900 -0.116 0.000 1.155 116 Y CA 1.176 59.248 58.100 -0.046 0.000 1.164 116 Y CB -0.527 37.919 38.460 -0.023 0.000 0.978 116 Y HN 0.054 nan 8.280 nan 0.000 0.513 117 c N 0.440 118.990 118.600 -0.084 0.000 2.429 117 c HA -0.187 4.383 4.570 -0.001 0.000 0.277 117 c C 2.610 176.609 174.090 -0.153 0.000 1.262 117 c CA 1.526 57.797 56.329 -0.097 0.000 1.733 117 c CB -1.083 41.516 42.510 0.149 0.000 2.010 117 c HN 0.634 nan 8.230 nan 0.000 0.483 118 E N 0.927 121.071 120.200 -0.092 0.000 2.049 118 E HA -0.223 4.126 4.350 -0.001 0.000 0.198 118 E C 2.276 178.785 176.600 -0.152 0.000 1.007 118 E CA 1.984 58.333 56.400 -0.084 0.000 0.809 118 E CB -0.169 29.505 29.700 -0.045 0.000 0.749 118 E HN 0.762 nan 8.360 nan 0.000 0.450 119 S N 0.242 115.813 115.700 -0.215 0.000 2.419 119 S HA -0.136 4.334 4.470 -0.001 0.000 0.235 119 S C 1.464 175.863 174.600 -0.336 0.000 1.019 119 S CA 0.991 59.049 58.200 -0.238 0.000 0.982 119 S CB 0.000 63.071 63.200 -0.216 0.000 0.789 119 S HN 0.066 nan 8.310 nan 0.000 0.490 120 K N 0.452 120.528 120.400 -0.541 0.000 2.373 120 K HA 0.278 4.598 4.320 -0.001 0.000 0.202 120 K C 1.022 177.405 176.600 -0.361 0.000 1.025 120 K CA 0.443 56.355 56.287 -0.626 0.000 1.115 120 K CB 0.320 32.054 32.500 -1.277 0.000 0.858 120 K HN 0.527 nan 8.250 nan 0.000 0.525 121 G N 1.782 110.478 108.800 -0.173 0.000 2.221 121 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.265 121 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.265 121 G C -0.546 174.482 174.900 0.215 0.000 1.041 121 G CA -0.142 44.970 45.100 0.021 0.000 0.807 121 G HN 0.167 nan 8.290 nan 0.000 0.502 122 W N 0.144 121.411 121.300 -0.055 0.000 2.316 122 W HA 0.568 5.227 4.660 -0.000 0.000 0.321 122 W C 0.619 177.135 176.519 -0.004 0.000 1.203 122 W CA -1.249 56.086 57.345 -0.016 0.000 1.214 122 W CB 0.532 29.968 29.460 -0.040 0.000 1.169 122 W HN 0.152 nan 8.180 nan 0.000 0.561 123 H N 3.368 122.542 119.070 0.174 0.000 2.652 123 H HA 0.363 4.919 4.556 -0.001 0.000 0.298 123 H C -0.478 174.884 175.328 0.056 0.000 1.076 123 H CA 0.152 56.253 56.048 0.088 0.000 1.360 123 H CB 0.636 30.419 29.762 0.036 0.000 1.421 123 H HN 0.508 nan 8.280 nan 0.000 0.464 124 c N 3.618 122.266 118.600 0.081 0.000 2.686 124 c HA 0.582 5.152 4.570 -0.001 0.000 0.318 124 c C -0.161 173.978 174.090 0.080 0.000 1.160 124 c CA -1.375 55.013 56.329 0.099 0.000 1.396 124 c CB 1.300 43.908 42.510 0.164 0.000 1.924 124 c HN 0.877 nan 8.230 nan 0.000 0.471 125 R N 2.551 123.098 120.500 0.079 0.000 2.229 125 R HA 0.755 5.095 4.340 -0.001 0.000 0.328 125 R C -1.005 175.335 176.300 0.067 0.000 1.009 125 R CA -0.334 55.807 56.100 0.068 0.000 0.864 125 R CB 0.170 30.506 30.300 0.060 0.000 1.085 125 R HN 0.846 nan 8.270 nan 0.000 0.453 126 I N 6.529 127.139 120.570 0.067 0.000 2.339 126 I HA 0.303 4.472 4.170 -0.001 0.000 0.290 126 I C -0.187 175.966 176.117 0.059 0.000 0.994 126 I CA -0.710 60.636 61.300 0.077 0.000 1.191 126 I CB 1.529 39.582 38.000 0.089 0.000 1.343 126 I HN 0.574 nan 8.210 nan 0.000 0.458 127 I N 8.565 129.169 120.570 0.057 0.000 2.388 127 I HA 0.281 4.451 4.170 -0.001 0.000 0.281 127 I C -2.294 173.844 176.117 0.035 0.000 1.046 127 I CA -1.916 59.407 61.300 0.039 0.000 1.187 127 I CB 0.997 39.017 38.000 0.033 0.000 1.351 127 I HN 0.240 nan 8.210 nan 0.000 0.472 128 P HA 0.272 nan 4.420 nan 0.000 0.271 128 P C -0.746 176.544 177.300 -0.018 0.000 1.220 128 P CA 0.119 63.224 63.100 0.009 0.000 0.768 128 P CB 0.695 32.398 31.700 0.004 0.000 0.848 129 L N 2.989 124.190 121.223 -0.037 0.000 2.283 129 L HA 0.456 4.796 4.340 -0.001 0.000 0.259 129 L C 1.165 177.967 176.870 -0.113 0.000 1.027 129 L CA -0.848 53.959 54.840 -0.056 0.000 0.828 129 L CB 1.674 43.715 42.059 -0.030 0.000 1.380 129 L HN 0.079 nan 8.230 nan 0.000 0.425 130 K N -0.045 120.289 120.400 -0.111 0.000 2.367 130 K HA 0.415 4.734 4.320 -0.001 0.000 0.194 130 K C 0.212 176.729 176.600 -0.139 0.000 1.027 130 K CA 0.209 56.399 56.287 -0.161 0.000 1.075 130 K CB 0.855 33.271 32.500 -0.141 0.000 0.845 130 K HN 0.744 nan 8.250 nan 0.000 0.529 131 G N -1.317 107.432 108.800 -0.085 0.000 2.323 131 G HA2 0.176 4.135 3.960 -0.001 0.000 0.291 131 G HA3 0.176 4.135 3.960 -0.001 0.000 0.291 131 G C -1.029 173.859 174.900 -0.021 0.000 1.278 131 G CA -0.367 44.703 45.100 -0.049 0.000 0.860 131 G HN 0.074 nan 8.290 nan 0.000 0.504 132 S N -1.631 114.066 115.700 -0.006 0.000 3.350 132 S HA -0.264 4.206 4.470 -0.001 0.000 0.386 132 S C 1.829 176.434 174.600 0.009 0.000 0.994 132 S CA 1.115 59.317 58.200 0.003 0.000 1.164 132 S CB -1.963 61.236 63.200 -0.001 0.000 0.898 132 S HN 1.726 nan 8.310 nan 0.000 0.468 133 V N 0.648 120.572 119.914 0.017 0.000 2.370 133 V HA -0.297 3.823 4.120 -0.001 0.000 0.252 133 V C 2.488 178.600 176.094 0.029 0.000 1.068 133 V CA 2.541 64.858 62.300 0.029 0.000 1.061 133 V CB -0.685 31.170 31.823 0.055 0.000 0.656 133 V HN 0.669 nan 8.190 nan 0.000 0.455 134 E N -0.124 120.092 120.200 0.027 0.000 2.338 134 E HA -0.017 4.332 4.350 -0.001 0.000 0.197 134 E C 0.658 177.268 176.600 0.017 0.000 1.007 134 E CA 0.239 56.652 56.400 0.022 0.000 0.849 134 E CB -0.281 29.431 29.700 0.019 0.000 0.774 134 E HN 0.582 nan 8.360 nan 0.000 0.506 135 L N -1.138 120.093 121.223 0.014 0.000 2.475 135 L HA 0.388 4.728 4.340 -0.001 0.000 0.253 135 L C 1.148 178.026 176.870 0.013 0.000 1.198 135 L CA 0.147 54.993 54.840 0.010 0.000 0.814 135 L CB 0.655 42.718 42.059 0.006 0.000 1.134 135 L HN 0.098 nan 8.230 nan 0.000 0.478 136 A N -0.133 122.694 122.820 0.011 0.000 1.839 136 A HA -0.119 4.201 4.320 -0.001 0.000 0.201 136 A C -1.569 176.022 177.584 0.012 0.000 0.655 136 A CA 0.357 52.401 52.037 0.012 0.000 1.346 136 A CB -2.564 16.446 19.000 0.018 0.000 1.361 136 A HN 0.630 nan 8.150 nan 0.000 0.698 137 P HA -0.015 nan 4.420 nan 0.000 0.214 137 P C 0.550 177.854 177.300 0.007 0.000 1.169 137 P CA 1.800 64.906 63.100 0.011 0.000 0.908 137 P CB -0.337 31.371 31.700 0.013 0.000 0.791 138 I N -2.740 117.835 120.570 0.007 0.000 2.496 138 I HA 0.442 4.612 4.170 -0.001 0.000 0.285 138 I C 1.171 177.291 176.117 0.005 0.000 1.080 138 I CA 0.230 61.532 61.300 0.005 0.000 1.404 138 I CB -0.198 37.804 38.000 0.004 0.000 1.403 138 I HN 0.132 nan 8.210 nan 0.000 0.539 139 A N 4.333 127.155 122.820 0.003 0.000 3.287 139 A HA 0.086 4.405 4.320 -0.001 0.000 0.208 139 A C 1.709 179.294 177.584 0.003 0.000 0.714 139 A CA 0.574 52.613 52.037 0.003 0.000 1.993 139 A CB -2.261 16.741 19.000 0.003 0.000 0.823 139 A HN 2.361 nan 8.150 nan 0.000 0.632 140 G N -0.800 108.002 108.800 0.003 0.000 2.176 140 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.252 140 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.252 140 G C 0.741 175.644 174.900 0.004 0.000 1.024 140 G CA 0.940 46.042 45.100 0.003 0.000 0.755 140 G HN 1.388 nan 8.290 nan 0.000 0.507 141 L N -0.328 120.899 121.223 0.006 0.000 2.093 141 L HA 0.146 4.485 4.340 -0.001 0.000 0.208 141 L C 1.814 178.692 176.870 0.012 0.000 1.085 141 L CA 1.832 56.677 54.840 0.009 0.000 0.755 141 L CB -0.173 41.891 42.059 0.010 0.000 0.904 141 L HN 0.665 nan 8.230 nan 0.000 0.435 142 S N -2.766 112.942 115.700 0.014 0.000 2.661 142 S HA 0.234 4.704 4.470 -0.001 0.000 0.285 142 S C -0.058 174.549 174.600 0.011 0.000 1.138 142 S CA -0.808 57.403 58.200 0.018 0.000 0.855 142 S CB 1.785 65.003 63.200 0.029 0.000 1.136 142 S HN 0.066 nan 8.310 nan 0.000 0.484 143 D N -0.176 120.229 120.400 0.008 0.000 2.388 143 D HA 0.331 4.971 4.640 -0.001 0.000 0.208 143 D C -0.454 175.852 176.300 0.010 0.000 1.035 143 D CA 0.541 54.540 54.000 -0.002 0.000 0.875 143 D CB 0.440 41.226 40.800 -0.024 0.000 0.984 143 D HN 0.239 nan 8.370 nan 0.000 0.508 144 L N 0.823 122.062 121.223 0.027 0.000 2.518 144 L HA 0.404 4.743 4.340 -0.001 0.000 0.257 144 L C -1.180 175.730 176.870 0.067 0.000 0.980 144 L CA -0.897 53.974 54.840 0.051 0.000 0.837 144 L CB 2.998 45.097 42.059 0.068 0.000 1.410 144 L HN -0.121 nan 8.230 nan 0.000 0.410 145 I N -0.341 120.271 120.570 0.070 0.000 3.074 145 I HA 0.781 4.951 4.170 -0.001 0.000 0.310 145 I C -1.635 174.523 176.117 0.069 0.000 1.153 145 I CA -0.912 60.433 61.300 0.075 0.000 0.993 145 I CB 2.506 40.541 38.000 0.059 0.000 1.237 145 I HN 0.256 nan 8.210 nan 0.000 0.443 146 V N 3.828 123.790 119.914 0.080 0.000 2.380 146 V HA 0.518 4.638 4.120 -0.001 0.000 0.286 146 V C -0.989 175.157 176.094 0.086 0.000 1.015 146 V CA -0.034 62.285 62.300 0.031 0.000 0.834 146 V CB 1.185 33.038 31.823 0.049 0.000 1.009 146 V HN 0.816 nan 8.190 nan 0.000 0.428 147 D N 2.862 123.268 120.400 0.010 0.000 2.579 147 D HA 0.547 5.187 4.640 -0.001 0.000 0.257 147 D C -0.644 175.615 176.300 -0.068 0.000 1.176 147 D CA -0.501 53.539 54.000 0.066 0.000 0.914 147 D CB 2.450 43.306 40.800 0.094 0.000 1.431 147 D HN 0.324 nan 8.370 nan 0.000 0.454 148 I N 0.671 121.232 120.570 -0.015 0.000 2.519 148 I HA 0.291 4.461 4.170 -0.001 0.000 0.287 148 I C 0.610 176.702 176.117 -0.041 0.000 1.047 148 I CA 0.149 61.399 61.300 -0.084 0.000 1.381 148 I CB 1.575 39.566 38.000 -0.014 0.000 1.417 148 I HN 0.105 nan 8.210 nan 0.000 0.540 149 T N 3.830 118.341 114.554 -0.071 0.000 2.916 149 T HA 0.378 4.728 4.350 -0.001 0.000 0.305 149 T C 0.088 174.762 174.700 -0.044 0.000 1.119 149 T CA -0.502 61.573 62.100 -0.043 0.000 1.008 149 T CB 1.514 70.354 68.868 -0.046 0.000 1.129 149 T HN 0.813 nan 8.240 nan 0.000 0.480 150 E N 1.216 121.400 120.200 -0.025 0.000 2.629 150 E HA 0.115 4.464 4.350 -0.001 0.000 0.197 150 E C 1.649 178.237 176.600 -0.020 0.000 0.955 150 E CA 0.494 56.879 56.400 -0.025 0.000 1.191 150 E CB -0.283 29.406 29.700 -0.017 0.000 1.175 150 E HN 0.603 nan 8.360 nan 0.000 0.501 151 T N -2.184 112.362 114.554 -0.013 0.000 2.937 151 T HA 0.284 4.633 4.350 -0.001 0.000 0.260 151 T C 1.763 176.456 174.700 -0.011 0.000 1.051 151 T CA 0.913 63.007 62.100 -0.010 0.000 1.141 151 T CB 0.226 69.090 68.868 -0.006 0.000 0.879 151 T HN 0.564 nan 8.240 nan 0.000 0.459 152 G N 2.091 110.885 108.800 -0.010 0.000 2.176 152 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.232 152 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.232 152 G C 0.958 175.855 174.900 -0.005 0.000 0.986 152 G CA 0.613 45.707 45.100 -0.010 0.000 0.643 152 G HN 0.840 nan 8.290 nan 0.000 0.522 153 R N -0.010 120.488 120.500 -0.003 0.000 2.148 153 R HA 0.144 4.484 4.340 -0.001 0.000 0.223 153 R C 2.174 178.475 176.300 0.002 0.000 1.088 153 R CA 2.201 58.300 56.100 -0.001 0.000 0.985 153 R CB -0.890 29.410 30.300 -0.000 0.000 0.880 153 R HN 0.275 nan 8.270 nan 0.000 0.451 154 T N 2.134 116.690 114.554 0.003 0.000 2.737 154 T HA -0.016 4.334 4.350 -0.001 0.000 0.265 154 T C 1.797 176.501 174.700 0.005 0.000 1.038 154 T CA 1.600 63.704 62.100 0.006 0.000 1.144 154 T CB -0.193 68.681 68.868 0.010 0.000 0.866 154 T HN 0.162 nan 8.240 nan 0.000 0.434 155 L N 0.390 121.615 121.223 0.003 0.000 2.093 155 L HA 0.002 4.342 4.340 -0.001 0.000 0.208 155 L C 2.654 179.526 176.870 0.003 0.000 1.085 155 L CA 1.311 56.153 54.840 0.003 0.000 0.755 155 L CB -0.735 41.324 42.059 -0.001 0.000 0.904 155 L HN 0.184 nan 8.230 nan 0.000 0.435 156 K N 0.415 120.815 120.400 0.001 0.000 2.057 156 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 156 K C 2.075 178.677 176.600 0.002 0.000 1.050 156 K CA 1.158 57.446 56.287 0.001 0.000 0.935 156 K CB 0.002 32.502 32.500 0.000 0.000 0.715 156 K HN 0.324 nan 8.250 nan 0.000 0.439 157 E N 0.522 120.723 120.200 0.003 0.000 2.110 157 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 157 E C 0.736 177.338 176.600 0.004 0.000 0.988 157 E CA 1.142 57.544 56.400 0.003 0.000 0.804 157 E CB -0.017 29.685 29.700 0.004 0.000 0.745 157 E HN 0.317 nan 8.360 nan 0.000 0.458 158 N N 0.458 119.161 118.700 0.005 0.000 2.251 158 N HA 0.060 4.799 4.740 -0.001 0.000 0.217 158 N C -0.575 174.939 175.510 0.006 0.000 1.124 158 N CA -0.094 52.959 53.050 0.006 0.000 0.843 158 N CB 0.568 39.059 38.487 0.008 0.000 1.024 158 N HN 0.031 nan 8.380 nan 0.000 0.501 159 N N 0.394 119.097 118.700 0.005 0.000 2.741 159 N HA -0.164 4.576 4.740 -0.001 0.000 0.250 159 N C -1.115 174.398 175.510 0.007 0.000 1.115 159 N CA 0.723 53.776 53.050 0.005 0.000 0.724 159 N CB -1.092 37.398 38.487 0.005 0.000 1.090 159 N HN 0.347 nan 8.380 nan 0.000 0.558 160 L N 1.052 122.279 121.223 0.007 0.000 2.322 160 L HA 0.373 4.712 4.340 -0.001 0.000 0.279 160 L C 0.910 177.784 176.870 0.007 0.000 1.036 160 L CA -0.593 54.253 54.840 0.009 0.000 0.807 160 L CB 1.410 43.474 42.059 0.010 0.000 1.226 160 L HN 0.126 nan 8.230 nan 0.000 0.433 161 E N 2.221 122.426 120.200 0.010 0.000 2.221 161 E HA 0.563 4.913 4.350 -0.001 0.000 0.268 161 E C -0.899 175.706 176.600 0.008 0.000 0.933 161 E CA -0.934 55.471 56.400 0.008 0.000 0.809 161 E CB 2.148 31.854 29.700 0.011 0.000 1.190 161 E HN 0.371 nan 8.360 nan 0.000 0.406 162 I N 2.340 122.910 120.570 0.000 0.000 2.588 162 I HA -0.046 4.124 4.170 -0.001 0.000 0.283 162 I C 0.786 176.910 176.117 0.012 0.000 1.119 162 I CA 0.047 61.343 61.300 -0.006 0.000 1.419 162 I CB 0.482 38.468 38.000 -0.024 0.000 1.394 162 I HN 0.565 nan 8.210 nan 0.000 0.562 163 L N 3.817 125.055 121.223 0.025 0.000 2.609 163 L HA 0.354 4.693 4.340 -0.001 0.000 0.230 163 L C -0.283 176.627 176.870 0.067 0.000 1.087 163 L CA 0.322 55.200 54.840 0.064 0.000 0.874 163 L CB 0.223 42.350 42.059 0.113 0.000 1.114 163 L HN 0.616 nan 8.230 nan 0.000 0.488 164 D N 0.114 120.523 120.400 0.014 0.000 2.625 164 D HA 0.033 4.673 4.640 -0.001 0.000 0.203 164 D C -1.146 175.091 176.300 -0.105 0.000 1.230 164 D CA -0.403 53.592 54.000 -0.010 0.000 0.784 164 D CB 1.444 42.281 40.800 0.062 0.000 1.936 164 D HN 0.113 nan 8.370 nan 0.000 0.522 165 E N 3.482 123.630 120.200 -0.086 0.000 2.344 165 E HA 0.268 4.617 4.350 -0.001 0.000 0.270 165 E C 0.221 176.725 176.600 -0.160 0.000 1.021 165 E CA -0.147 56.173 56.400 -0.134 0.000 0.887 165 E CB 0.893 30.544 29.700 -0.081 0.000 0.997 165 E HN 0.509 nan 8.360 nan 0.000 0.429 166 I N 3.278 123.678 120.570 -0.283 0.000 2.900 166 I HA 0.164 4.334 4.170 -0.001 0.000 0.251 166 I C 0.133 176.242 176.117 -0.013 0.000 1.102 166 I CA 0.080 61.239 61.300 -0.235 0.000 1.457 166 I CB 0.149 37.866 38.000 -0.472 0.000 1.285 166 I HN 0.544 nan 8.210 nan 0.000 0.459 167 F N -1.766 118.113 119.950 -0.119 0.000 2.654 167 F HA 0.616 5.143 4.527 -0.000 0.000 0.308 167 F C -0.916 174.832 175.800 -0.088 0.000 1.108 167 F CA -1.334 56.615 58.000 -0.084 0.000 0.957 167 F CB 0.667 39.623 39.000 -0.073 0.000 1.309 167 F HN -0.394 nan 8.300 nan 0.000 0.446 168 V N 3.500 123.499 119.914 0.142 0.000 2.775 168 V HA 0.458 4.577 4.120 -0.001 0.000 0.299 168 V C -0.190 175.998 176.094 0.157 0.000 1.062 168 V CA -0.373 61.965 62.300 0.064 0.000 1.063 168 V CB 1.086 32.919 31.823 0.018 0.000 0.994 168 V HN 0.664 nan 8.190 nan 0.000 0.483 169 I N 7.270 127.879 120.570 0.065 0.000 2.441 169 I HA 0.630 4.799 4.170 -0.001 0.000 0.295 169 I C 0.106 176.205 176.117 -0.029 0.000 0.994 169 I CA -0.635 60.714 61.300 0.082 0.000 1.144 169 I CB 1.581 39.617 38.000 0.061 0.000 1.314 169 I HN 0.559 nan 8.210 nan 0.000 0.445 170 R N 2.301 122.759 120.500 -0.071 0.000 2.808 170 R HA 0.554 4.894 4.340 -0.001 0.000 0.272 170 R C -0.817 175.348 176.300 -0.224 0.000 0.995 170 R CA -0.878 55.086 56.100 -0.226 0.000 0.917 170 R CB 2.411 32.432 30.300 -0.464 0.000 1.217 170 R HN 0.694 nan 8.270 nan 0.000 0.471 171 T N -0.615 113.844 114.554 -0.158 0.000 2.829 171 T HA 0.478 4.827 4.350 -0.001 0.000 0.282 171 T C -0.499 174.162 174.700 -0.064 0.000 0.990 171 T CA -0.700 61.379 62.100 -0.035 0.000 1.028 171 T CB 0.782 69.715 68.868 0.108 0.000 0.951 171 T HN 0.561 nan 8.240 nan 0.000 0.460 172 H N 0.926 120.112 119.070 0.193 0.000 2.616 172 H HA 0.590 5.145 4.556 -0.001 0.000 0.353 172 H C 0.248 175.594 175.328 0.030 0.000 1.170 172 H CA -0.969 55.157 56.048 0.129 0.000 1.212 172 H CB 1.293 31.079 29.762 0.041 0.000 1.653 172 H HN 0.762 nan 8.280 nan 0.000 0.537 173 V N 0.706 120.610 119.914 -0.017 0.000 2.686 173 V HA 0.564 4.684 4.120 -0.001 0.000 0.295 173 V C 0.143 176.054 176.094 -0.304 0.000 1.055 173 V CA -0.528 61.562 62.300 -0.349 0.000 1.050 173 V CB 0.735 32.235 31.823 -0.538 0.000 0.984 173 V HN 0.717 nan 8.190 nan 0.000 0.482 174 V N 3.686 123.398 119.914 -0.336 0.000 2.876 174 V HA 0.912 5.031 4.120 -0.001 0.000 0.312 174 V C -0.666 175.323 176.094 -0.175 0.000 1.085 174 V CA -0.492 61.680 62.300 -0.214 0.000 0.945 174 V CB 1.951 33.689 31.823 -0.142 0.000 1.017 174 V HN 0.967 nan 8.190 nan 0.000 0.428 175 V N 3.351 123.202 119.914 -0.105 0.000 2.656 175 V HA 0.463 4.583 4.120 -0.001 0.000 0.307 175 V C 0.042 176.132 176.094 -0.006 0.000 1.051 175 V CA -0.696 61.593 62.300 -0.017 0.000 0.893 175 V CB 1.657 33.543 31.823 0.106 0.000 0.999 175 V HN 1.132 nan 8.190 nan 0.000 0.426 176 N N 6.070 124.787 118.700 0.028 0.000 2.411 176 N HA 0.097 4.836 4.740 -0.001 0.000 0.261 176 N C -1.435 174.097 175.510 0.037 0.000 1.248 176 N CA -0.766 52.302 53.050 0.029 0.000 0.885 176 N CB 1.158 39.674 38.487 0.049 0.000 1.062 176 N HN 0.334 nan 8.380 nan 0.000 0.471 177 P HA -0.164 nan 4.420 nan 0.000 0.218 177 P C 1.281 178.606 177.300 0.041 0.000 1.149 177 P CA 0.706 63.794 63.100 -0.018 0.000 0.817 177 P CB 0.038 31.703 31.700 -0.059 0.000 0.785 178 V N -1.336 118.601 119.914 0.038 0.000 2.591 178 V HA -0.091 4.029 4.120 -0.001 0.000 0.249 178 V C 2.017 178.156 176.094 0.074 0.000 1.053 178 V CA 2.108 64.437 62.300 0.048 0.000 1.068 178 V CB -1.260 30.575 31.823 0.020 0.000 0.689 178 V HN -0.012 nan 8.190 nan 0.000 0.462 179 S N -0.669 115.081 115.700 0.083 0.000 2.402 179 S HA -0.117 4.352 4.470 -0.001 0.000 0.229 179 S C 1.656 176.308 174.600 0.086 0.000 1.021 179 S CA 1.694 59.938 58.200 0.073 0.000 0.974 179 S CB -0.561 62.679 63.200 0.067 0.000 0.800 179 S HN 0.830 nan 8.310 nan 0.000 0.484 180 Y N 2.882 123.181 120.300 -0.001 0.000 2.224 180 Y HA -0.130 4.419 4.550 -0.001 0.000 0.289 180 Y C 2.344 178.246 175.900 0.004 0.000 1.146 180 Y CA 1.366 59.467 58.100 0.002 0.000 1.182 180 Y CB 0.080 38.535 38.460 -0.009 0.000 0.983 180 Y HN 0.130 nan 8.280 nan 0.000 0.524 181 R N -2.405 118.202 120.500 0.178 0.000 2.140 181 R HA 0.023 4.363 4.340 -0.001 0.000 0.213 181 R C 2.013 178.333 176.300 0.034 0.000 1.059 181 R CA 1.355 57.516 56.100 0.100 0.000 1.000 181 R CB -0.883 29.473 30.300 0.093 0.000 0.910 181 R HN 0.167 nan 8.270 nan 0.000 0.455 182 T N 1.522 116.096 114.554 0.034 0.000 3.051 182 T HA 0.038 4.388 4.350 -0.001 0.000 0.255 182 T C 0.624 175.326 174.700 0.003 0.000 1.085 182 T CA 0.671 62.782 62.100 0.019 0.000 1.109 182 T CB 0.213 69.097 68.868 0.026 0.000 0.921 182 T HN 0.364 nan 8.240 nan 0.000 0.488 183 K N 0.904 121.297 120.400 -0.011 0.000 3.394 183 K HA 0.288 4.608 4.320 -0.001 0.000 0.175 183 K C 0.976 177.537 176.600 -0.066 0.000 1.047 183 K CA -0.508 55.764 56.287 -0.026 0.000 0.814 183 K CB 0.202 32.694 32.500 -0.013 0.000 0.803 183 K HN 0.113 nan 8.250 nan 0.000 0.522 184 R N 0.994 121.435 120.500 -0.097 0.000 2.090 184 R HA -0.068 4.272 4.340 -0.001 0.000 0.228 184 R C 1.076 177.286 176.300 -0.151 0.000 1.110 184 R CA 1.294 57.273 56.100 -0.203 0.000 0.973 184 R CB -0.380 29.763 30.300 -0.261 0.000 0.869 184 R HN 0.388 nan 8.270 nan 0.000 0.440 185 E N 1.800 121.952 120.200 -0.082 0.000 2.048 185 E HA -0.261 4.088 4.350 -0.001 0.000 0.202 185 E C 1.875 178.456 176.600 -0.032 0.000 1.021 185 E CA 1.623 57.993 56.400 -0.049 0.000 0.825 185 E CB -0.310 29.374 29.700 -0.028 0.000 0.756 185 E HN 0.418 nan 8.360 nan 0.000 0.454 186 K N 0.657 121.043 120.400 -0.022 0.000 2.026 186 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 186 K C 2.363 178.984 176.600 0.035 0.000 1.048 186 K CA 1.439 57.730 56.287 0.006 0.000 0.929 186 K CB -0.178 32.317 32.500 -0.008 0.000 0.713 186 K HN 0.000 nan 8.250 nan 0.000 0.439 187 V N 0.965 120.869 119.914 -0.017 0.000 2.407 187 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 187 V C 2.262 178.386 176.094 0.050 0.000 1.055 187 V CA 1.433 63.742 62.300 0.016 0.000 1.049 187 V CB -0.283 31.479 31.823 -0.102 0.000 0.662 187 V HN 0.093 nan 8.190 nan 0.000 0.455 188 V N -0.916 118.966 119.914 -0.053 0.000 2.453 188 V HA -0.196 3.924 4.120 -0.001 0.000 0.247 188 V C 2.588 178.702 176.094 0.033 0.000 1.048 188 V CA 2.078 64.359 62.300 -0.032 0.000 1.049 188 V CB -0.284 31.483 31.823 -0.093 0.000 0.672 188 V HN 0.550 nan 8.190 nan 0.000 0.457 189 S N -0.549 115.179 115.700 0.046 0.000 2.343 189 S HA -0.220 4.250 4.470 -0.001 0.000 0.219 189 S C 1.893 176.554 174.600 0.102 0.000 1.033 189 S CA 2.088 60.323 58.200 0.059 0.000 1.014 189 S CB -0.426 62.811 63.200 0.061 0.000 0.915 189 S HN 0.581 nan 8.310 nan 0.000 0.435 190 F N 1.820 121.782 119.950 0.021 0.000 2.065 190 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 190 F C 1.902 177.762 175.800 0.101 0.000 1.112 190 F CA 1.671 59.704 58.000 0.054 0.000 1.212 190 F CB -0.306 38.729 39.000 0.059 0.000 0.975 190 F HN 0.184 nan 8.300 nan 0.000 0.476 191 L N 0.113 121.385 121.223 0.082 0.000 2.046 191 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 191 L C 2.370 179.252 176.870 0.019 0.000 1.077 191 L CA 1.743 56.650 54.840 0.112 0.000 0.747 191 L CB -0.751 41.485 42.059 0.294 0.000 0.896 191 L HN 0.208 nan 8.230 nan 0.000 0.432 192 E N 0.046 120.236 120.200 -0.016 0.000 2.031 192 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 192 E C 2.206 178.729 176.600 -0.130 0.000 0.994 192 E CA 1.273 57.630 56.400 -0.071 0.000 0.800 192 E CB -0.007 29.670 29.700 -0.040 0.000 0.752 192 E HN 0.396 nan 8.360 nan 0.000 0.447 193 K N 0.818 121.139 120.400 -0.131 0.000 2.009 193 K HA -0.164 4.156 4.320 -0.001 0.000 0.210 193 K C 2.292 178.760 176.600 -0.219 0.000 1.049 193 K CA 1.038 57.234 56.287 -0.153 0.000 0.929 193 K CB -0.356 32.071 32.500 -0.122 0.000 0.714 193 K HN 0.113 nan 8.250 nan 0.000 0.440 194 L N 1.363 122.385 121.223 -0.335 0.000 2.021 194 L HA -0.355 3.985 4.340 -0.001 0.000 0.215 194 L C 2.704 179.421 176.870 -0.254 0.000 1.074 194 L CA 1.717 56.380 54.840 -0.295 0.000 0.760 194 L CB -0.301 41.597 42.059 -0.268 0.000 0.889 194 L HN 0.399 nan 8.230 nan 0.000 0.433 195 Q N -0.642 118.946 119.800 -0.354 0.000 2.084 195 Q HA -0.287 4.052 4.340 -0.001 0.000 0.202 195 Q C 2.083 177.893 176.000 -0.316 0.000 0.978 195 Q CA 1.932 57.392 55.803 -0.573 0.000 0.844 195 Q CB -0.014 28.235 28.738 -0.815 0.000 0.898 195 Q HN 0.479 nan 8.270 nan 0.000 0.426 196 E N -0.668 119.408 120.200 -0.206 0.000 2.110 196 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 196 E C 1.865 178.452 176.600 -0.021 0.000 0.988 196 E CA 1.225 57.578 56.400 -0.079 0.000 0.804 196 E CB 0.180 29.843 29.700 -0.062 0.000 0.745 196 E HN 0.208 nan 8.360 nan 0.000 0.458 197 V N 1.145 120.990 119.914 -0.115 0.000 2.295 197 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 197 V C 2.361 178.397 176.094 -0.097 0.000 1.049 197 V CA 1.638 63.882 62.300 -0.093 0.000 1.024 197 V CB -0.352 31.407 31.823 -0.107 0.000 0.648 197 V HN 0.327 nan 8.190 nan 0.000 0.447 198 I N -0.218 120.195 120.570 -0.261 0.000 2.315 198 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 198 I C 2.570 178.632 176.117 -0.092 0.000 1.117 198 I CA 1.228 62.364 61.300 -0.275 0.000 1.404 198 I CB -0.355 37.432 38.000 -0.354 0.000 1.071 198 I HN 0.360 nan 8.210 nan 0.000 0.419 199 E N -0.126 120.021 120.200 -0.087 0.000 2.150 199 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 199 E C 1.976 178.539 176.600 -0.062 0.000 0.985 199 E CA 1.297 57.652 56.400 -0.075 0.000 0.814 199 E CB -0.316 29.318 29.700 -0.110 0.000 0.752 199 E HN 0.627 nan 8.360 nan 0.000 0.466 200 H N 0.737 119.774 119.070 -0.054 0.000 2.428 200 H HA -0.010 4.545 4.556 -0.001 0.000 0.296 200 H C 0.202 175.531 175.328 0.002 0.000 1.062 200 H CA 0.786 56.819 56.048 -0.025 0.000 1.350 200 H CB 0.013 29.761 29.762 -0.023 0.000 1.403 200 H HN 0.002 nan 8.280 nan 0.000 0.533 201 D N -0.162 120.314 120.400 0.128 0.000 2.423 201 D HA 0.459 5.099 4.640 -0.001 0.000 0.238 201 D C 0.344 176.685 176.300 0.068 0.000 1.142 201 D CA 1.174 55.242 54.000 0.113 0.000 0.884 201 D CB 0.838 41.740 40.800 0.171 0.000 1.199 201 D HN 0.574 nan 8.370 nan 0.000 0.438 202 S N 0.000 115.738 115.700 0.063 0.000 2.498 202 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 202 S CA 0.000 nan 58.200 nan 0.000 1.107 202 S CB 0.000 nan 63.200 nan 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517