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 2v9r_1_A DATA FIRST_RESID 64 DATA SEQUENCE EDFPPRIVEH PSDLIVSKGE PATLNcKAEG RPTPTIEWYK GGERVETDKD DATA SEQUENCE DPRSHRMLLP SGSLFFLRIV HGRKSRPDEG VYVcVARNYL GEAVSHDASL DATA SEQUENCE EVAILRDDFR QNPSDVMVAV GEPAVMEcQP PRGHPEPTIS WKKDGSPLDD DATA SEQUENCE KDERITIRGG KLMITYTRKS DAGKYVcVGT NMVGERESEV AELTVLE 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 64 E HA 0.000 nan 4.350 nan 0.000 0.291 64 E C 0.000 176.717 176.600 0.194 0.000 1.382 64 E CA 0.000 56.474 56.400 0.124 0.000 0.976 64 E CB 0.000 29.759 29.700 0.098 0.000 0.812 65 D N 0.688 121.174 120.400 0.145 0.000 2.372 65 D HA 0.696 5.334 4.640 -0.003 0.000 0.243 65 D C 0.112 176.484 176.300 0.120 0.000 1.121 65 D CA 0.513 54.555 54.000 0.071 0.000 0.898 65 D CB 0.368 41.217 40.800 0.082 0.000 1.202 65 D HN 0.639 nan 8.370 nan 0.000 0.428 66 F N -1.336 118.563 119.950 -0.085 0.000 2.631 66 F HA 0.584 5.110 4.527 -0.003 0.000 0.308 66 F C -2.978 172.742 175.800 -0.134 0.000 1.097 66 F CA -2.743 55.198 58.000 -0.099 0.000 0.952 66 F CB 0.818 39.783 39.000 -0.059 0.000 1.307 66 F HN 0.013 nan 8.300 nan 0.000 0.450 67 P HA 0.262 nan 4.420 nan 0.000 0.270 67 P C -2.726 174.540 177.300 -0.058 0.000 1.223 67 P CA -1.045 61.996 63.100 -0.099 0.000 0.785 67 P CB 0.010 31.687 31.700 -0.038 0.000 0.923 68 P HA 0.326 nan 4.420 nan 0.000 0.274 68 P C -0.489 176.812 177.300 0.002 0.000 1.237 68 P CA -0.041 63.014 63.100 -0.074 0.000 0.793 68 P CB 0.580 32.221 31.700 -0.099 0.000 0.977 69 R N 2.037 122.550 120.500 0.021 0.000 2.574 69 R HA 0.421 4.760 4.340 -0.003 0.000 0.288 69 R C -0.649 175.618 176.300 -0.055 0.000 1.004 69 R CA -0.739 55.366 56.100 0.008 0.000 0.895 69 R CB 0.918 31.251 30.300 0.055 0.000 1.191 69 R HN 0.331 nan 8.270 nan 0.000 0.444 70 I N 5.375 125.878 120.570 -0.113 0.000 2.533 70 I HA 0.000 4.169 4.170 -0.003 0.000 0.284 70 I C 1.042 177.001 176.117 -0.264 0.000 1.109 70 I CA 0.300 61.451 61.300 -0.248 0.000 1.412 70 I CB 1.263 39.009 38.000 -0.424 0.000 1.396 70 I HN 0.596 nan 8.210 nan 0.000 0.543 71 V N 5.687 125.463 119.914 -0.230 0.000 2.788 71 V HA 0.104 4.222 4.120 -0.003 0.000 0.241 71 V C 0.662 176.647 176.094 -0.181 0.000 1.083 71 V CA 0.686 62.897 62.300 -0.148 0.000 1.103 71 V CB -0.031 31.752 31.823 -0.068 0.000 0.800 71 V HN 0.684 nan 8.190 nan 0.000 0.476 72 E N -0.511 119.563 120.200 -0.210 0.000 2.191 72 E HA 0.450 4.799 4.350 -0.003 0.000 0.263 72 E C -1.256 175.208 176.600 -0.227 0.000 0.881 72 E CA -0.413 55.900 56.400 -0.145 0.000 0.757 72 E CB 1.530 31.214 29.700 -0.026 0.000 1.147 72 E HN 0.521 nan 8.360 nan 0.000 0.414 73 H N 2.238 121.315 119.070 0.011 0.000 2.505 73 H HA 0.235 4.789 4.556 -0.003 0.000 0.355 73 H C -1.996 173.393 175.328 0.102 0.000 1.179 73 H CA -1.667 54.392 56.048 0.018 0.000 1.343 73 H CB 0.492 30.265 29.762 0.019 0.000 1.501 73 H HN 0.306 nan 8.280 nan 0.000 0.569 74 P HA 0.047 nan 4.420 nan 0.000 0.271 74 P C -0.754 176.687 177.300 0.235 0.000 1.216 74 P CA -0.241 63.037 63.100 0.297 0.000 0.776 74 P CB 1.059 33.020 31.700 0.436 0.000 0.881 75 S N 1.475 117.280 115.700 0.175 0.000 2.565 75 S HA 0.251 4.719 4.470 -0.003 0.000 0.290 75 S C -0.265 174.396 174.600 0.102 0.000 1.150 75 S CA -0.597 57.680 58.200 0.128 0.000 1.058 75 S CB 0.454 63.711 63.200 0.095 0.000 1.032 75 S HN 0.415 nan 8.310 nan 0.000 0.510 76 D N 1.255 121.706 120.400 0.085 0.000 2.478 76 D HA 0.234 4.872 4.640 -0.003 0.000 0.234 76 D C -0.533 175.780 176.300 0.021 0.000 1.154 76 D CA 0.312 54.348 54.000 0.061 0.000 0.874 76 D CB 0.238 41.071 40.800 0.055 0.000 1.198 76 D HN 0.171 nan 8.370 nan 0.000 0.455 77 L N 2.570 123.787 121.223 -0.011 0.000 2.476 77 L HA 0.416 4.754 4.340 -0.003 0.000 0.269 77 L C -1.267 175.549 176.870 -0.091 0.000 0.965 77 L CA -0.380 54.426 54.840 -0.056 0.000 0.845 77 L CB 1.435 43.445 42.059 -0.082 0.000 1.259 77 L HN 0.304 nan 8.230 nan 0.000 0.403 78 I N 5.270 125.773 120.570 -0.111 0.000 2.377 78 I HA 0.673 4.841 4.170 -0.003 0.000 0.293 78 I C -0.559 175.472 176.117 -0.144 0.000 0.987 78 I CA -0.862 60.345 61.300 -0.156 0.000 1.185 78 I CB 1.834 39.696 38.000 -0.230 0.000 1.341 78 I HN 0.371 nan 8.210 nan 0.000 0.455 79 V N 4.463 124.282 119.914 -0.158 0.000 3.114 79 V HA 0.459 4.577 4.120 -0.003 0.000 0.308 79 V C -0.364 175.643 176.094 -0.144 0.000 1.168 79 V CA -0.356 61.860 62.300 -0.141 0.000 1.015 79 V CB 2.899 34.633 31.823 -0.149 0.000 1.050 79 V HN 0.822 nan 8.190 nan 0.000 0.433 80 S N 3.585 119.216 115.700 -0.115 0.000 2.584 80 S HA 0.358 4.826 4.470 -0.003 0.000 0.273 80 S C -0.198 174.338 174.600 -0.107 0.000 1.311 80 S CA -0.478 57.658 58.200 -0.106 0.000 1.034 80 S CB 0.858 64.013 63.200 -0.074 0.000 0.939 80 S HN 0.661 nan 8.310 nan 0.000 0.513 81 K N 0.763 121.097 120.400 -0.109 0.000 2.511 81 K HA 0.163 4.481 4.320 -0.003 0.000 0.280 81 K C 1.279 177.850 176.600 -0.048 0.000 1.008 81 K CA 1.166 57.408 56.287 -0.075 0.000 1.050 81 K CB -0.064 32.412 32.500 -0.041 0.000 0.889 81 K HN 1.002 nan 8.250 nan 0.000 0.484 82 G N 3.349 112.126 108.800 -0.039 0.000 2.308 82 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.221 82 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.221 82 G C -0.242 174.641 174.900 -0.028 0.000 1.032 82 G CA -0.139 44.945 45.100 -0.026 0.000 0.623 82 G HN 0.636 nan 8.290 nan 0.000 0.506 83 E N 2.663 122.836 120.200 -0.044 0.000 2.313 83 E HA 0.471 4.820 4.350 -0.003 0.000 0.272 83 E C -1.956 174.604 176.600 -0.066 0.000 1.038 83 E CA -1.633 54.743 56.400 -0.040 0.000 0.863 83 E CB 1.579 31.253 29.700 -0.043 0.000 1.060 83 E HN 0.281 nan 8.360 nan 0.000 0.402 84 P HA 0.184 nan 4.420 nan 0.000 0.275 84 P C -1.225 175.989 177.300 -0.143 0.000 1.270 84 P CA -0.297 62.717 63.100 -0.144 0.000 0.791 84 P CB 0.706 32.398 31.700 -0.012 0.000 1.089 85 A N -0.531 122.145 122.820 -0.240 0.000 2.604 85 A HA 0.670 4.988 4.320 -0.003 0.000 0.295 85 A C -1.128 176.461 177.584 0.009 0.000 1.067 85 A CA -0.396 51.572 52.037 -0.116 0.000 0.683 85 A CB 1.042 19.884 19.000 -0.263 0.000 1.281 85 A HN 0.414 nan 8.150 nan 0.000 0.407 86 T N 1.810 116.421 114.554 0.095 0.000 2.879 86 T HA 0.584 4.932 4.350 -0.003 0.000 0.290 86 T C -0.820 173.902 174.700 0.038 0.000 0.993 86 T CA -0.258 61.934 62.100 0.153 0.000 0.975 86 T CB 0.852 69.860 68.868 0.234 0.000 0.981 86 T HN 0.491 nan 8.240 nan 0.000 0.439 87 L N 3.261 124.455 121.223 -0.048 0.000 2.296 87 L HA 0.524 4.862 4.340 -0.003 0.000 0.286 87 L C 0.183 177.117 176.870 0.106 0.000 1.023 87 L CA -1.011 53.789 54.840 -0.067 0.000 0.812 87 L CB 1.407 43.240 42.059 -0.376 0.000 1.223 87 L HN 0.521 nan 8.230 nan 0.000 0.421 88 N N 1.930 120.767 118.700 0.228 0.000 2.518 88 N HA 0.447 5.185 4.740 -0.003 0.000 0.283 88 N C -1.192 174.543 175.510 0.374 0.000 1.119 88 N CA -0.098 53.104 53.050 0.254 0.000 0.983 88 N CB 1.219 39.800 38.487 0.157 0.000 1.139 88 N HN 0.626 nan 8.380 nan 0.000 0.465 89 c N 2.896 121.673 118.600 0.295 0.000 3.170 89 c HA 0.729 5.297 4.570 -0.003 0.000 0.319 89 c C -1.732 172.383 174.090 0.041 0.000 1.260 89 c CA -0.807 55.590 56.329 0.114 0.000 1.374 89 c CB 0.682 43.178 42.510 -0.024 0.000 1.739 89 c HN 0.912 nan 8.230 nan 0.000 0.479 90 K N 3.021 123.389 120.400 -0.054 0.000 2.561 90 K HA 0.737 5.056 4.320 -0.003 0.000 0.254 90 K C -1.283 175.260 176.600 -0.095 0.000 0.942 90 K CA -0.107 56.151 56.287 -0.048 0.000 0.818 90 K CB 1.740 34.226 32.500 -0.024 0.000 1.306 90 K HN 1.112 nan 8.250 nan 0.000 0.435 91 A N 2.646 125.421 122.820 -0.076 0.000 2.386 91 A HA 0.663 4.981 4.320 -0.003 0.000 0.308 91 A C -1.345 176.217 177.584 -0.036 0.000 1.128 91 A CA -0.697 51.294 52.037 -0.077 0.000 0.789 91 A CB 1.320 20.263 19.000 -0.094 0.000 1.325 91 A HN 0.813 nan 8.150 nan 0.000 0.437 92 E N 0.250 120.447 120.200 -0.005 0.000 2.256 92 E HA 0.721 5.069 4.350 -0.003 0.000 0.267 92 E C -0.319 176.279 176.600 -0.002 0.000 0.892 92 E CA -0.636 55.795 56.400 0.052 0.000 0.775 92 E CB 2.163 31.957 29.700 0.157 0.000 1.207 92 E HN 1.444 nan 8.360 nan 0.000 0.420 93 G N 1.153 109.836 108.800 -0.196 0.000 2.355 93 G HA2 0.385 4.344 3.960 -0.003 0.000 0.296 93 G HA3 0.385 4.344 3.960 -0.003 0.000 0.296 93 G C -1.798 172.596 174.900 -0.843 0.000 1.507 93 G CA -1.029 43.619 45.100 -0.754 0.000 0.823 93 G HN 0.563 nan 8.290 nan 0.000 0.569 94 R N 1.298 121.094 120.500 -1.173 0.000 2.510 94 R HA 0.593 4.932 4.340 -0.003 0.000 0.294 94 R C -2.824 173.248 176.300 -0.380 0.000 1.056 94 R CA -1.528 54.233 56.100 -0.565 0.000 0.918 94 R CB 2.502 32.581 30.300 -0.367 0.000 1.187 94 R HN 0.377 nan 8.270 nan 0.000 0.437 95 P HA 0.018 nan 4.420 nan 0.000 0.269 95 P C -0.570 176.642 177.300 -0.147 0.000 1.215 95 P CA -0.030 63.018 63.100 -0.086 0.000 0.780 95 P CB 0.576 32.299 31.700 0.039 0.000 0.898 96 T N 4.509 119.001 114.554 -0.103 0.000 2.849 96 T HA 0.066 4.415 4.350 -0.003 0.000 0.289 96 T C -1.987 172.658 174.700 -0.091 0.000 1.010 96 T CA -0.005 62.036 62.100 -0.098 0.000 1.161 96 T CB -0.873 67.964 68.868 -0.052 0.000 0.989 96 T HN 0.363 nan 8.240 nan 0.000 0.523 97 P HA 0.279 nan 4.420 nan 0.000 0.277 97 P C -0.018 177.248 177.300 -0.056 0.000 1.240 97 P CA -0.658 62.389 63.100 -0.089 0.000 0.798 97 P CB 0.413 32.049 31.700 -0.108 0.000 0.979 98 T N -0.393 114.136 114.554 -0.041 0.000 2.913 98 T HA 0.554 4.903 4.350 -0.003 0.000 0.287 98 T C 0.133 174.811 174.700 -0.036 0.000 1.008 98 T CA -0.592 61.494 62.100 -0.024 0.000 1.067 98 T CB 0.257 69.120 68.868 -0.008 0.000 0.996 98 T HN 0.106 nan 8.240 nan 0.000 0.513 99 I N 1.766 122.319 120.570 -0.028 0.000 2.465 99 I HA 0.486 4.654 4.170 -0.003 0.000 0.291 99 I C 0.016 176.107 176.117 -0.043 0.000 1.014 99 I CA -0.701 60.557 61.300 -0.071 0.000 1.093 99 I CB 1.562 39.523 38.000 -0.064 0.000 1.267 99 I HN 0.861 nan 8.210 nan 0.000 0.431 100 E N 4.466 124.614 120.200 -0.088 0.000 2.293 100 E HA 0.455 4.803 4.350 -0.003 0.000 0.270 100 E C -1.738 174.804 176.600 -0.098 0.000 0.879 100 E CA -0.595 55.787 56.400 -0.030 0.000 0.756 100 E CB 2.519 32.227 29.700 0.014 0.000 1.208 100 E HN 0.361 nan 8.360 nan 0.000 0.428 101 W N 1.352 122.577 121.300 -0.125 0.000 2.627 101 W HA 0.483 5.141 4.660 -0.003 0.000 0.339 101 W C -0.840 175.520 176.519 -0.264 0.000 1.058 101 W CA -0.302 57.038 57.345 -0.008 0.000 1.223 101 W CB 1.076 30.575 29.460 0.064 0.000 1.389 101 W HN 0.442 nan 8.180 nan 0.000 0.541 102 Y N 1.553 122.074 120.300 0.369 0.000 2.442 102 Y HA 0.367 4.916 4.550 -0.003 0.000 0.344 102 Y C -0.121 175.812 175.900 0.054 0.000 0.976 102 Y CA -1.408 56.792 58.100 0.167 0.000 1.040 102 Y CB 2.119 40.630 38.460 0.084 0.000 1.228 102 Y HN 0.149 nan 8.280 nan 0.000 0.451 103 K N 1.616 122.005 120.400 -0.018 0.000 2.450 103 K HA 0.485 4.804 4.320 -0.003 0.000 0.257 103 K C 0.426 176.953 176.600 -0.122 0.000 0.953 103 K CA -0.141 55.935 56.287 -0.351 0.000 0.844 103 K CB 1.096 33.197 32.500 -0.664 0.000 1.103 103 K HN 0.967 nan 8.250 nan 0.000 0.429 104 G N 2.962 111.711 108.800 -0.086 0.000 2.305 104 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.287 104 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.287 104 G C 0.714 175.633 174.900 0.031 0.000 1.036 104 G CA 0.687 45.778 45.100 -0.016 0.000 0.887 104 G HN 1.347 nan 8.290 nan 0.000 0.505 105 G N -1.750 107.096 108.800 0.077 0.000 2.155 105 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.257 105 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.257 105 G C 0.062 175.100 174.900 0.230 0.000 0.983 105 G CA 0.842 46.011 45.100 0.116 0.000 0.676 105 G HN 0.914 nan 8.290 nan 0.000 0.528 106 E N -0.101 120.224 120.200 0.207 0.000 2.166 106 E HA 0.446 4.795 4.350 -0.003 0.000 0.275 106 E C 0.555 177.218 176.600 0.104 0.000 0.941 106 E CA -1.125 55.381 56.400 0.176 0.000 0.784 106 E CB 1.442 31.183 29.700 0.069 0.000 1.115 106 E HN 0.311 nan 8.360 nan 0.000 0.399 107 R N 1.665 122.160 120.500 -0.010 0.000 2.538 107 R HA 0.050 4.389 4.340 -0.003 0.000 0.282 107 R C -0.947 175.243 176.300 -0.183 0.000 1.009 107 R CA 0.170 56.029 56.100 -0.401 0.000 1.063 107 R CB 0.093 30.232 30.300 -0.268 0.000 0.945 107 R HN 0.210 nan 8.270 nan 0.000 0.414 108 V N 5.300 125.107 119.914 -0.179 0.000 2.394 108 V HA 0.213 4.331 4.120 -0.003 0.000 0.282 108 V C 0.430 176.479 176.094 -0.075 0.000 1.031 108 V CA -0.667 61.601 62.300 -0.052 0.000 0.881 108 V CB 1.287 33.142 31.823 0.054 0.000 0.982 108 V HN 0.821 nan 8.190 nan 0.000 0.451 109 E N 3.261 123.421 120.200 -0.068 0.000 2.360 109 E HA 0.328 4.676 4.350 -0.003 0.000 0.269 109 E C -0.018 176.508 176.600 -0.123 0.000 1.022 109 E CA -0.201 56.155 56.400 -0.072 0.000 0.887 109 E CB 1.018 30.692 29.700 -0.044 0.000 0.990 109 E HN 0.893 nan 8.360 nan 0.000 0.426 110 T N 0.561 115.054 114.554 -0.102 0.000 2.927 110 T HA 0.139 4.487 4.350 -0.003 0.000 0.286 110 T C 0.935 175.585 174.700 -0.084 0.000 1.040 110 T CA -0.300 61.723 62.100 -0.129 0.000 1.010 110 T CB 1.171 69.980 68.868 -0.100 0.000 1.177 110 T HN 0.518 nan 8.240 nan 0.000 0.546 111 D N 0.057 120.408 120.400 -0.081 0.000 2.263 111 D HA -0.115 4.523 4.640 -0.003 0.000 0.208 111 D C 1.329 177.612 176.300 -0.027 0.000 0.971 111 D CA 0.839 54.812 54.000 -0.045 0.000 0.867 111 D CB -0.107 40.673 40.800 -0.033 0.000 0.929 111 D HN 0.430 nan 8.370 nan 0.000 0.492 112 K N 0.364 120.748 120.400 -0.026 0.000 2.296 112 K HA -0.010 4.309 4.320 -0.003 0.000 0.200 112 K C 1.282 177.875 176.600 -0.012 0.000 1.048 112 K CA 0.544 56.823 56.287 -0.014 0.000 0.966 112 K CB 0.128 32.625 32.500 -0.006 0.000 0.754 112 K HN 0.319 nan 8.250 nan 0.000 0.466 113 D N 0.613 121.002 120.400 -0.019 0.000 2.144 113 D HA -0.069 4.570 4.640 -0.003 0.000 0.207 113 D C 0.167 176.460 176.300 -0.013 0.000 0.970 113 D CA 0.987 54.978 54.000 -0.016 0.000 0.853 113 D CB 0.287 41.074 40.800 -0.023 0.000 1.007 113 D HN 0.059 nan 8.370 nan 0.000 0.469 114 D N -0.819 119.571 120.400 -0.016 0.000 2.602 114 D HA 0.156 4.794 4.640 -0.003 0.000 0.245 114 D C -2.198 174.096 176.300 -0.009 0.000 1.325 114 D CA -1.900 52.095 54.000 -0.009 0.000 0.952 114 D CB 2.344 43.140 40.800 -0.006 0.000 1.317 114 D HN -0.299 nan 8.370 nan 0.000 0.577 115 P HA -0.167 nan 4.420 nan 0.000 0.219 115 P C 1.090 178.393 177.300 0.006 0.000 1.144 115 P CA 1.124 64.224 63.100 -0.001 0.000 0.806 115 P CB 0.080 31.781 31.700 0.002 0.000 0.771 116 R N -1.446 119.060 120.500 0.010 0.000 2.307 116 R HA 0.120 4.459 4.340 -0.003 0.000 0.199 116 R C 0.989 177.312 176.300 0.039 0.000 1.000 116 R CA 0.162 56.276 56.100 0.023 0.000 1.023 116 R CB -0.609 29.705 30.300 0.023 0.000 0.908 116 R HN -0.056 nan 8.270 nan 0.000 0.473 117 S N 1.555 117.265 115.700 0.017 0.000 2.562 117 S HA -0.047 4.421 4.470 -0.003 0.000 0.281 117 S C 0.871 175.477 174.600 0.011 0.000 1.333 117 S CA -0.686 57.517 58.200 0.004 0.000 1.052 117 S CB 0.496 63.644 63.200 -0.087 0.000 0.884 117 S HN 0.645 nan 8.310 nan 0.000 0.506 118 H N 4.184 123.231 119.070 -0.039 0.000 2.547 118 H HA 0.300 4.855 4.556 -0.003 0.000 0.274 118 H C -0.082 175.185 175.328 -0.103 0.000 1.024 118 H CA -0.116 55.908 56.048 -0.041 0.000 1.155 118 H CB -0.172 29.580 29.762 -0.017 0.000 1.344 118 H HN 0.419 nan 8.280 nan 0.000 0.598 119 R N 0.752 120.972 120.500 -0.465 0.000 2.599 119 R HA 0.555 4.893 4.340 -0.003 0.000 0.295 119 R C -0.602 175.531 176.300 -0.279 0.000 0.963 119 R CA -0.673 55.099 56.100 -0.546 0.000 0.883 119 R CB 2.314 32.134 30.300 -0.800 0.000 1.171 119 R HN 0.096 nan 8.270 nan 0.000 0.450 120 M N 3.213 122.709 119.600 -0.174 0.000 2.311 120 M HA 0.301 4.779 4.480 -0.003 0.000 0.325 120 M C -0.997 175.262 176.300 -0.069 0.000 1.061 120 M CA -1.105 54.169 55.300 -0.043 0.000 0.957 120 M CB 2.015 34.678 32.600 0.106 0.000 1.646 120 M HN 0.263 nan 8.290 nan 0.000 0.434 121 L N 4.907 126.100 121.223 -0.049 0.000 2.260 121 L HA 0.457 4.795 4.340 -0.003 0.000 0.289 121 L C -0.826 176.056 176.870 0.020 0.000 1.057 121 L CA 0.052 54.892 54.840 0.000 0.000 0.811 121 L CB 0.346 42.426 42.059 0.036 0.000 1.184 121 L HN 0.619 nan 8.230 nan 0.000 0.429 122 L N 6.827 128.071 121.223 0.035 0.000 2.466 122 L HA 0.305 4.643 4.340 -0.003 0.000 0.257 122 L C -1.127 175.759 176.870 0.025 0.000 1.189 122 L CA -1.577 53.271 54.840 0.014 0.000 0.813 122 L CB 0.121 42.182 42.059 0.004 0.000 1.118 122 L HN 0.478 nan 8.230 nan 0.000 0.471 123 P HA -0.185 nan 4.420 nan 0.000 0.218 123 P C 1.493 178.804 177.300 0.018 0.000 1.146 123 P CA 1.295 64.400 63.100 0.008 0.000 0.813 123 P CB 0.173 31.871 31.700 -0.003 0.000 0.778 124 S N -1.780 113.937 115.700 0.029 0.000 2.446 124 S HA 0.158 4.626 4.470 -0.003 0.000 0.225 124 S C 1.644 176.276 174.600 0.053 0.000 1.016 124 S CA 0.991 59.212 58.200 0.034 0.000 0.943 124 S CB -0.968 62.257 63.200 0.041 0.000 0.786 124 S HN 0.262 nan 8.310 nan 0.000 0.508 125 G N 0.332 109.188 108.800 0.092 0.000 2.154 125 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.186 125 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.186 125 G C 0.034 175.131 174.900 0.329 0.000 1.000 125 G CA 0.016 45.212 45.100 0.159 0.000 0.664 125 G HN 0.636 nan 8.290 nan 0.000 0.513 126 S N -0.536 115.313 115.700 0.248 0.000 2.593 126 S HA 0.593 5.061 4.470 -0.003 0.000 0.269 126 S C 0.021 174.708 174.600 0.144 0.000 1.334 126 S CA -0.121 58.254 58.200 0.292 0.000 1.015 126 S CB 1.783 65.081 63.200 0.164 0.000 0.912 126 S HN 0.815 nan 8.310 nan 0.000 0.541 127 L N 2.815 123.945 121.223 -0.155 0.000 2.294 127 L HA 0.541 4.879 4.340 -0.003 0.000 0.283 127 L C -1.225 175.448 176.870 -0.327 0.000 1.015 127 L CA -0.423 54.094 54.840 -0.538 0.000 0.831 127 L CB 0.393 41.581 42.059 -1.451 0.000 1.217 127 L HN 0.564 nan 8.230 nan 0.000 0.420 128 F N 5.796 125.526 119.950 -0.367 0.000 2.404 128 F HA 0.534 5.059 4.527 -0.003 0.000 0.354 128 F C -1.008 174.622 175.800 -0.284 0.000 1.122 128 F CA -0.788 57.092 58.000 -0.200 0.000 1.080 128 F CB 0.600 39.530 39.000 -0.117 0.000 1.131 128 F HN 0.319 nan 8.300 nan 0.000 0.471 129 F N 7.395 126.839 119.950 -0.844 0.000 2.391 129 F HA 0.283 4.809 4.527 -0.003 0.000 0.359 129 F C 1.010 176.246 175.800 -0.940 0.000 1.122 129 F CA -0.628 56.976 58.000 -0.659 0.000 1.120 129 F CB 1.080 39.846 39.000 -0.391 0.000 1.142 129 F HN 0.440 nan 8.300 nan 0.000 0.483 130 L N 3.070 124.035 121.223 -0.430 0.000 2.131 130 L HA -0.065 4.274 4.340 -0.003 0.000 0.210 130 L C 0.765 177.601 176.870 -0.057 0.000 1.092 130 L CA 1.213 55.936 54.840 -0.195 0.000 0.759 130 L CB -0.388 41.705 42.059 0.056 0.000 0.903 130 L HN 0.577 nan 8.230 nan 0.000 0.435 131 R N -0.824 119.712 120.500 0.060 0.000 2.584 131 R HA 0.419 4.757 4.340 -0.003 0.000 0.276 131 R C -1.264 175.093 176.300 0.095 0.000 1.046 131 R CA -0.946 55.176 56.100 0.037 0.000 0.906 131 R CB 1.398 31.697 30.300 -0.002 0.000 1.215 131 R HN -0.260 nan 8.270 nan 0.000 0.449 132 I N 3.396 123.960 120.570 -0.011 0.000 2.308 132 I HA 0.114 4.282 4.170 -0.003 0.000 0.293 132 I C 0.226 176.339 176.117 -0.007 0.000 1.078 132 I CA -0.895 60.376 61.300 -0.047 0.000 1.292 132 I CB 1.054 38.959 38.000 -0.157 0.000 1.423 132 I HN 0.448 nan 8.210 nan 0.000 0.493 133 V N 7.696 127.621 119.914 0.018 0.000 2.439 133 V HA 0.109 4.227 4.120 -0.003 0.000 0.271 133 V C 0.003 176.143 176.094 0.077 0.000 1.040 133 V CA -0.116 62.178 62.300 -0.010 0.000 1.002 133 V CB 0.094 31.854 31.823 -0.106 0.000 1.000 133 V HN 0.794 nan 8.190 nan 0.000 0.477 134 H N 3.344 122.388 119.070 -0.044 0.000 3.139 134 H HA 0.533 5.087 4.556 -0.003 0.000 0.322 134 H C -0.107 175.202 175.328 -0.031 0.000 1.345 134 H CA 0.225 56.254 56.048 -0.032 0.000 1.637 134 H CB 0.351 30.090 29.762 -0.038 0.000 1.959 134 H HN 0.765 nan 8.280 nan 0.000 0.586 135 G N 1.938 110.590 108.800 -0.247 0.000 2.932 135 G HA2 0.260 4.219 3.960 -0.003 0.000 0.283 135 G HA3 0.260 4.219 3.960 -0.003 0.000 0.283 135 G C 0.366 175.098 174.900 -0.280 0.000 1.336 135 G CA -0.799 44.185 45.100 -0.194 0.000 1.056 135 G HN 0.426 nan 8.290 nan 0.000 0.522 136 R N -0.460 119.941 120.500 -0.165 0.000 2.088 136 R HA -0.006 4.332 4.340 -0.003 0.000 0.232 136 R C 2.281 178.506 176.300 -0.125 0.000 1.136 136 R CA 1.893 57.911 56.100 -0.138 0.000 0.926 136 R CB -0.343 29.911 30.300 -0.078 0.000 0.837 136 R HN 0.484 nan 8.270 nan 0.000 0.429 137 K N -1.471 118.875 120.400 -0.091 0.000 2.323 137 K HA 0.205 4.524 4.320 -0.003 0.000 0.197 137 K C 0.022 176.585 176.600 -0.062 0.000 1.043 137 K CA 0.179 56.427 56.287 -0.066 0.000 0.997 137 K CB 0.647 33.120 32.500 -0.045 0.000 0.807 137 K HN -0.043 nan 8.250 nan 0.000 0.497 138 S N 0.415 116.071 115.700 -0.073 0.000 2.541 138 S HA 0.461 4.929 4.470 -0.003 0.000 0.280 138 S C -1.681 172.874 174.600 -0.074 0.000 1.112 138 S CA -0.989 57.176 58.200 -0.058 0.000 0.925 138 S CB 0.860 64.042 63.200 -0.030 0.000 1.067 138 S HN 0.204 nan 8.310 nan 0.000 0.479 139 R N 3.002 123.479 120.500 -0.039 0.000 2.713 139 R HA 0.331 4.669 4.340 -0.003 0.000 0.282 139 R C -2.794 173.539 176.300 0.056 0.000 1.472 139 R CA -1.490 54.613 56.100 0.006 0.000 1.060 139 R CB 0.910 31.214 30.300 0.006 0.000 1.237 139 R HN 0.321 nan 8.270 nan 0.000 0.484 140 P HA 0.141 nan 4.420 nan 0.000 0.261 140 P C -0.304 177.111 177.300 0.192 0.000 1.268 140 P CA 0.302 63.472 63.100 0.117 0.000 0.833 140 P CB 0.489 32.264 31.700 0.125 0.000 1.231 141 D N -0.188 120.331 120.400 0.197 0.000 2.463 141 D HA 0.029 4.668 4.640 -0.003 0.000 0.237 141 D C 0.470 176.887 176.300 0.196 0.000 1.013 141 D CA 0.339 54.494 54.000 0.258 0.000 0.910 141 D CB -0.068 40.855 40.800 0.205 0.000 1.080 141 D HN 0.226 nan 8.370 nan 0.000 0.498 142 E N 0.650 120.913 120.200 0.105 0.000 2.452 142 E HA 0.382 4.730 4.350 -0.003 0.000 0.261 142 E C 0.515 177.203 176.600 0.146 0.000 0.987 142 E CA 0.249 56.712 56.400 0.104 0.000 0.926 142 E CB 0.751 30.501 29.700 0.082 0.000 0.934 142 E HN 0.216 nan 8.360 nan 0.000 0.452 143 G N 0.861 109.773 108.800 0.187 0.000 2.345 143 G HA2 0.066 4.025 3.960 -0.003 0.000 0.285 143 G HA3 0.066 4.025 3.960 -0.003 0.000 0.285 143 G C -1.294 173.694 174.900 0.147 0.000 1.297 143 G CA -0.908 44.248 45.100 0.092 0.000 0.875 143 G HN 0.378 nan 8.290 nan 0.000 0.506 144 V N 0.794 120.733 119.914 0.042 0.000 2.432 144 V HA 0.600 4.718 4.120 -0.003 0.000 0.275 144 V C -0.697 175.426 176.094 0.048 0.000 1.043 144 V CA -0.212 62.154 62.300 0.111 0.000 0.925 144 V CB 0.523 32.392 31.823 0.077 0.000 0.985 144 V HN 0.550 nan 8.190 nan 0.000 0.466 145 Y N 2.801 123.226 120.300 0.208 0.000 2.509 145 Y HA 0.754 5.302 4.550 -0.003 0.000 0.341 145 Y C -0.012 176.094 175.900 0.344 0.000 1.038 145 Y CA -0.791 57.503 58.100 0.324 0.000 1.089 145 Y CB 2.292 40.990 38.460 0.396 0.000 1.241 145 Y HN 0.381 nan 8.280 nan 0.000 0.468 146 V N 2.290 122.514 119.914 0.518 0.000 2.888 146 V HA 0.495 4.613 4.120 -0.003 0.000 0.309 146 V C -0.972 175.176 176.094 0.091 0.000 1.114 146 V CA -0.974 61.495 62.300 0.282 0.000 0.940 146 V CB 1.662 33.587 31.823 0.169 0.000 1.021 146 V HN 1.033 nan 8.190 nan 0.000 0.426 147 c N 4.189 122.580 118.600 -0.349 0.000 2.365 147 c HA 0.943 5.511 4.570 -0.003 0.000 0.349 147 c C -0.306 173.599 174.090 -0.310 0.000 1.191 147 c CA -0.769 55.099 56.329 -0.767 0.000 2.114 147 c CB 0.659 42.243 42.510 -1.543 0.000 2.367 147 c HN 0.596 nan 8.230 nan 0.000 0.530 148 V N 2.229 122.022 119.914 -0.202 0.000 2.531 148 V HA 0.735 4.854 4.120 -0.003 0.000 0.301 148 V C 0.418 176.451 176.094 -0.102 0.000 1.034 148 V CA -0.195 62.049 62.300 -0.093 0.000 0.865 148 V CB 1.304 33.134 31.823 0.013 0.000 0.995 148 V HN 1.348 nan 8.190 nan 0.000 0.424 149 A N 5.645 128.401 122.820 -0.107 0.000 2.305 149 A HA 0.921 5.239 4.320 -0.003 0.000 0.322 149 A C -0.167 177.374 177.584 -0.071 0.000 1.187 149 A CA -0.644 51.336 52.037 -0.096 0.000 0.825 149 A CB 0.898 19.832 19.000 -0.109 0.000 1.164 149 A HN 0.846 nan 8.150 nan 0.000 0.498 150 R N 1.382 121.847 120.500 -0.059 0.000 2.621 150 R HA 0.491 4.829 4.340 -0.003 0.000 0.284 150 R C -0.994 175.268 176.300 -0.063 0.000 0.998 150 R CA -0.744 55.325 56.100 -0.051 0.000 0.895 150 R CB 2.082 32.371 30.300 -0.019 0.000 1.195 150 R HN 0.971 nan 8.270 nan 0.000 0.450 151 N N 0.374 119.022 118.700 -0.086 0.000 3.102 151 N HA 0.035 4.774 4.740 -0.003 0.000 0.299 151 N C 0.500 175.973 175.510 -0.061 0.000 1.482 151 N CA -0.935 52.068 53.050 -0.078 0.000 0.785 151 N CB -0.129 38.267 38.487 -0.151 0.000 1.680 151 N HN 0.547 nan 8.380 nan 0.000 0.594 152 Y N -0.902 119.368 120.300 -0.050 0.000 2.241 152 Y HA 0.097 4.645 4.550 -0.003 0.000 0.286 152 Y C 1.220 177.103 175.900 -0.029 0.000 1.166 152 Y CA 1.106 59.186 58.100 -0.034 0.000 1.203 152 Y CB -0.512 37.931 38.460 -0.029 0.000 0.977 152 Y HN 0.353 nan 8.280 nan 0.000 0.529 153 L N 0.455 121.326 121.223 -0.586 0.000 2.552 153 L HA 0.334 4.672 4.340 -0.003 0.000 0.227 153 L C 1.170 177.929 176.870 -0.184 0.000 1.146 153 L CA 0.512 55.103 54.840 -0.415 0.000 0.858 153 L CB -0.412 41.336 42.059 -0.517 0.000 0.969 153 L HN 0.632 nan 8.230 nan 0.000 0.451 154 G N -0.060 108.656 108.800 -0.139 0.000 2.350 154 G HA2 0.145 4.104 3.960 -0.003 0.000 0.282 154 G HA3 0.145 4.104 3.960 -0.003 0.000 0.282 154 G C -1.894 172.961 174.900 -0.074 0.000 1.314 154 G CA -0.624 44.426 45.100 -0.084 0.000 0.915 154 G HN -0.019 nan 8.290 nan 0.000 0.499 155 E N -0.616 119.549 120.200 -0.058 0.000 2.356 155 E HA 0.734 5.082 4.350 -0.003 0.000 0.275 155 E C -0.745 175.824 176.600 -0.052 0.000 0.904 155 E CA -0.651 55.715 56.400 -0.055 0.000 0.757 155 E CB 2.060 31.731 29.700 -0.048 0.000 1.232 155 E HN 1.836 nan 8.360 nan 0.000 0.442 156 A N 1.337 124.121 122.820 -0.059 0.000 2.414 156 A HA 0.677 4.995 4.320 -0.003 0.000 0.306 156 A C -0.559 176.984 177.584 -0.069 0.000 1.054 156 A CA -0.564 51.440 52.037 -0.055 0.000 0.724 156 A CB 1.643 20.610 19.000 -0.056 0.000 1.267 156 A HN 0.783 nan 8.150 nan 0.000 0.418 157 V N 0.425 120.306 119.914 -0.054 0.000 2.680 157 V HA 0.857 4.975 4.120 -0.003 0.000 0.309 157 V C 0.258 176.336 176.094 -0.026 0.000 1.052 157 V CA -0.131 62.135 62.300 -0.057 0.000 0.908 157 V CB 1.000 32.789 31.823 -0.056 0.000 1.001 157 V HN 1.360 nan 8.190 nan 0.000 0.431 158 S N 2.901 118.590 115.700 -0.018 0.000 2.655 158 S HA 0.479 4.948 4.470 -0.003 0.000 0.265 158 S C 0.082 174.738 174.600 0.093 0.000 1.240 158 S CA -0.458 57.812 58.200 0.117 0.000 0.986 158 S CB 0.053 63.305 63.200 0.086 0.000 0.985 158 S HN 0.897 nan 8.310 nan 0.000 0.562 159 H N 0.493 119.639 119.070 0.125 0.000 2.671 159 H HA 0.265 4.819 4.556 -0.003 0.000 0.372 159 H C 0.142 175.517 175.328 0.079 0.000 1.227 159 H CA -0.097 55.926 56.048 -0.042 0.000 1.426 159 H CB 0.397 30.013 29.762 -0.243 0.000 1.480 159 H HN 0.749 nan 8.280 nan 0.000 0.611 160 D N 0.263 120.785 120.400 0.204 0.000 2.312 160 D HA 0.471 5.109 4.640 -0.003 0.000 0.248 160 D C -0.666 175.758 176.300 0.207 0.000 1.086 160 D CA -0.806 53.315 54.000 0.202 0.000 0.948 160 D CB 1.539 42.430 40.800 0.152 0.000 1.162 160 D HN 0.580 nan 8.370 nan 0.000 0.446 161 A N 0.546 123.519 122.820 0.256 0.000 2.475 161 A HA 0.553 4.871 4.320 -0.003 0.000 0.301 161 A C -0.435 177.294 177.584 0.243 0.000 1.059 161 A CA -0.733 51.440 52.037 0.227 0.000 0.710 161 A CB 1.607 20.757 19.000 0.250 0.000 1.288 161 A HN 0.677 nan 8.150 nan 0.000 0.408 162 S N 0.965 116.768 115.700 0.172 0.000 2.541 162 S HA 0.713 5.181 4.470 -0.003 0.000 0.283 162 S C -0.647 174.027 174.600 0.123 0.000 1.196 162 S CA -0.503 57.797 58.200 0.167 0.000 1.062 162 S CB 1.174 64.444 63.200 0.115 0.000 1.009 162 S HN 1.616 nan 8.310 nan 0.000 0.502 163 L N 1.586 122.891 121.223 0.136 0.000 2.341 163 L HA 0.748 5.086 4.340 -0.003 0.000 0.278 163 L C -0.679 176.180 176.870 -0.018 0.000 1.005 163 L CA -0.180 54.646 54.840 -0.023 0.000 0.818 163 L CB 1.593 43.536 42.059 -0.194 0.000 1.259 163 L HN 0.987 nan 8.230 nan 0.000 0.418 164 E N 2.610 122.760 120.200 -0.084 0.000 2.343 164 E HA 0.536 4.884 4.350 -0.003 0.000 0.278 164 E C -1.768 174.749 176.600 -0.139 0.000 0.910 164 E CA -0.722 55.641 56.400 -0.062 0.000 0.757 164 E CB 2.563 32.255 29.700 -0.012 0.000 1.218 164 E HN 0.463 nan 8.360 nan 0.000 0.435 165 V N 2.847 122.661 119.914 -0.166 0.000 2.370 165 V HA 0.493 4.612 4.120 -0.003 0.000 0.279 165 V C 0.190 176.162 176.094 -0.205 0.000 1.029 165 V CA -0.398 61.751 62.300 -0.252 0.000 0.870 165 V CB 1.113 32.656 31.823 -0.468 0.000 0.984 165 V HN 0.842 nan 8.190 nan 0.000 0.451 166 A N 6.748 129.460 122.820 -0.181 0.000 2.466 166 A HA 0.549 4.868 4.320 -0.003 0.000 0.238 166 A C -0.299 177.218 177.584 -0.112 0.000 1.074 166 A CA 0.172 52.121 52.037 -0.145 0.000 0.774 166 A CB 0.216 19.130 19.000 -0.143 0.000 1.015 166 A HN 0.650 nan 8.150 nan 0.000 0.498 167 I N 1.797 122.332 120.570 -0.058 0.000 2.644 167 I HA 0.413 4.581 4.170 -0.003 0.000 0.291 167 I C -1.447 174.652 176.117 -0.031 0.000 1.180 167 I CA -0.432 60.844 61.300 -0.040 0.000 1.040 167 I CB 1.687 39.675 38.000 -0.020 0.000 1.255 167 I HN 0.665 nan 8.210 nan 0.000 0.422 168 L N 7.023 128.223 121.223 -0.038 0.000 2.439 168 L HA 0.492 4.831 4.340 -0.003 0.000 0.270 168 L C -0.388 176.454 176.870 -0.046 0.000 0.972 168 L CA -0.803 54.006 54.840 -0.051 0.000 0.836 168 L CB 1.375 43.402 42.059 -0.052 0.000 1.255 168 L HN 0.554 nan 8.230 nan 0.000 0.404 169 R N 2.372 122.834 120.500 -0.062 0.000 2.694 169 R HA 0.059 4.397 4.340 -0.003 0.000 0.268 169 R C 0.016 176.293 176.300 -0.039 0.000 1.061 169 R CA -0.257 55.814 56.100 -0.049 0.000 1.133 169 R CB 0.293 30.558 30.300 -0.059 0.000 1.020 169 R HN 0.579 nan 8.270 nan 0.000 0.475 170 D N -0.019 120.379 120.400 -0.004 0.000 2.277 170 D HA -0.025 4.613 4.640 -0.003 0.000 0.208 170 D C -0.610 175.735 176.300 0.075 0.000 0.962 170 D CA 1.225 55.243 54.000 0.030 0.000 0.865 170 D CB 0.361 41.178 40.800 0.028 0.000 0.939 170 D HN 0.349 nan 8.370 nan 0.000 0.510 171 D N -0.138 120.294 120.400 0.052 0.000 2.481 171 D HA 0.121 4.759 4.640 -0.003 0.000 0.246 171 D C -0.414 175.948 176.300 0.103 0.000 1.109 171 D CA -0.544 53.518 54.000 0.103 0.000 0.845 171 D CB 0.996 41.832 40.800 0.060 0.000 1.160 171 D HN -0.089 nan 8.370 nan 0.000 0.534 172 F N 1.367 121.301 119.950 -0.028 0.000 2.602 172 F HA 0.032 4.558 4.527 -0.003 0.000 0.367 172 F C 2.189 177.974 175.800 -0.024 0.000 1.126 172 F CA 0.258 58.237 58.000 -0.035 0.000 1.321 172 F CB 0.765 39.736 39.000 -0.049 0.000 1.094 172 F HN 0.254 nan 8.300 nan 0.000 0.594 173 R N 0.483 120.995 120.500 0.020 0.000 2.066 173 R HA -0.117 4.221 4.340 -0.003 0.000 0.232 173 R C -0.274 176.071 176.300 0.075 0.000 1.131 173 R CA 1.492 57.603 56.100 0.020 0.000 0.955 173 R CB -0.028 30.253 30.300 -0.033 0.000 0.851 173 R HN 0.712 nan 8.270 nan 0.000 0.432 174 Q N 0.106 119.984 119.800 0.131 0.000 2.309 174 Q HA 0.305 4.643 4.340 -0.003 0.000 0.254 174 Q C -1.512 174.571 176.000 0.137 0.000 0.938 174 Q CA -0.864 55.009 55.803 0.117 0.000 0.789 174 Q CB 1.078 29.863 28.738 0.079 0.000 1.313 174 Q HN -0.132 nan 8.270 nan 0.000 0.438 175 N N 3.360 122.116 118.700 0.093 0.000 2.416 175 N HA 0.252 4.990 4.740 -0.003 0.000 0.246 175 N C -2.182 173.354 175.510 0.042 0.000 1.260 175 N CA -1.075 51.987 53.050 0.020 0.000 0.897 175 N CB 0.027 38.510 38.487 -0.007 0.000 1.110 175 N HN 0.506 nan 8.380 nan 0.000 0.439 176 P HA 0.198 nan 4.420 nan 0.000 0.273 176 P C -0.579 176.767 177.300 0.077 0.000 1.250 176 P CA -0.184 62.989 63.100 0.122 0.000 0.793 176 P CB 0.640 32.482 31.700 0.236 0.000 1.011 177 S N -0.005 115.736 115.700 0.068 0.000 2.513 177 S HA 0.308 4.777 4.470 -0.003 0.000 0.299 177 S C -0.858 173.754 174.600 0.020 0.000 1.087 177 S CA -0.567 57.655 58.200 0.037 0.000 1.012 177 S CB 0.550 63.766 63.200 0.027 0.000 1.044 177 S HN 0.341 nan 8.310 nan 0.000 0.485 178 D N 2.155 122.566 120.400 0.018 0.000 2.525 178 D HA 0.239 4.877 4.640 -0.003 0.000 0.235 178 D C 0.018 176.309 176.300 -0.015 0.000 1.137 178 D CA 0.332 54.337 54.000 0.009 0.000 0.868 178 D CB 0.486 41.295 40.800 0.015 0.000 1.180 178 D HN 0.314 nan 8.370 nan 0.000 0.465 179 V N -0.051 119.842 119.914 -0.036 0.000 2.709 179 V HA 0.622 4.740 4.120 -0.003 0.000 0.308 179 V C -0.609 175.462 176.094 -0.038 0.000 1.062 179 V CA -0.983 61.287 62.300 -0.051 0.000 0.901 179 V CB 2.070 33.837 31.823 -0.094 0.000 1.003 179 V HN 0.488 nan 8.190 nan 0.000 0.425 180 M N 5.142 124.726 119.600 -0.027 0.000 2.253 180 M HA 0.855 5.333 4.480 -0.003 0.000 0.314 180 M C -1.989 174.299 176.300 -0.021 0.000 1.019 180 M CA -0.505 54.784 55.300 -0.018 0.000 0.932 180 M CB 1.785 34.381 32.600 -0.008 0.000 1.606 180 M HN 0.787 nan 8.290 nan 0.000 0.430 181 V N 3.114 123.016 119.914 -0.019 0.000 3.178 181 V HA 0.856 4.974 4.120 -0.003 0.000 0.302 181 V C -1.213 174.877 176.094 -0.007 0.000 1.262 181 V CA -0.643 61.647 62.300 -0.018 0.000 1.030 181 V CB 2.544 34.347 31.823 -0.033 0.000 1.074 181 V HN 0.959 nan 8.190 nan 0.000 0.438 182 A N 2.398 125.217 122.820 -0.001 0.000 2.303 182 A HA 0.742 5.061 4.320 -0.003 0.000 0.317 182 A C -0.219 177.373 177.584 0.014 0.000 1.149 182 A CA -0.462 51.578 52.037 0.006 0.000 0.822 182 A CB 1.193 20.196 19.000 0.006 0.000 1.131 182 A HN 1.190 nan 8.150 nan 0.000 0.493 183 V N 1.828 121.752 119.914 0.016 0.000 2.886 183 V HA 0.149 4.268 4.120 -0.003 0.000 0.294 183 V C 1.721 177.837 176.094 0.037 0.000 1.219 183 V CA 2.314 64.629 62.300 0.025 0.000 1.334 183 V CB -0.619 31.214 31.823 0.016 0.000 0.828 183 V HN 2.156 nan 8.190 nan 0.000 0.480 184 G N 3.284 112.127 108.800 0.072 0.000 2.199 184 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.254 184 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.254 184 G C 0.009 175.013 174.900 0.174 0.000 0.982 184 G CA 0.280 45.453 45.100 0.122 0.000 0.632 184 G HN 0.726 nan 8.290 nan 0.000 0.529 185 E N 2.026 122.281 120.200 0.091 0.000 2.283 185 E HA 0.439 4.787 4.350 -0.003 0.000 0.271 185 E C -2.355 174.255 176.600 0.017 0.000 1.031 185 E CA -2.007 54.429 56.400 0.060 0.000 0.868 185 E CB 1.530 31.244 29.700 0.023 0.000 1.094 185 E HN 0.188 nan 8.360 nan 0.000 0.401 186 P HA 0.029 nan 4.420 nan 0.000 0.268 186 P C -1.311 175.934 177.300 -0.092 0.000 1.205 186 P CA -0.039 63.005 63.100 -0.093 0.000 0.771 186 P CB 0.778 32.414 31.700 -0.106 0.000 0.858 187 A N 3.548 126.291 122.820 -0.128 0.000 2.304 187 A HA 0.568 4.886 4.320 -0.003 0.000 0.314 187 A C -0.623 176.845 177.584 -0.194 0.000 1.187 187 A CA -0.645 51.298 52.037 -0.156 0.000 0.810 187 A CB 0.934 19.820 19.000 -0.189 0.000 1.183 187 A HN 0.325 nan 8.150 nan 0.000 0.487 188 V N 3.436 123.247 119.914 -0.172 0.000 2.495 188 V HA 0.562 4.680 4.120 -0.003 0.000 0.298 188 V C -0.109 175.878 176.094 -0.177 0.000 1.031 188 V CA -0.198 61.999 62.300 -0.172 0.000 0.871 188 V CB 1.480 33.239 31.823 -0.107 0.000 0.988 188 V HN 0.977 nan 8.190 nan 0.000 0.432 189 M N 3.772 123.234 119.600 -0.230 0.000 2.326 189 M HA 0.509 4.987 4.480 -0.003 0.000 0.306 189 M C -0.721 175.604 176.300 0.042 0.000 1.054 189 M CA -0.332 54.895 55.300 -0.121 0.000 0.922 189 M CB 2.466 34.948 32.600 -0.197 0.000 1.632 189 M HN 0.656 nan 8.290 nan 0.000 0.436 190 E N 1.703 122.004 120.200 0.169 0.000 2.191 190 E HA 0.603 4.952 4.350 -0.003 0.000 0.274 190 E C -1.313 175.470 176.600 0.304 0.000 0.948 190 E CA -0.783 55.757 56.400 0.233 0.000 0.802 190 E CB 2.455 32.228 29.700 0.122 0.000 1.137 190 E HN 0.693 nan 8.360 nan 0.000 0.397 191 c N 2.513 121.289 118.600 0.294 0.000 3.086 191 c HA 0.466 5.034 4.570 -0.003 0.000 0.311 191 c C -1.827 172.343 174.090 0.133 0.000 1.260 191 c CA -0.398 56.031 56.329 0.166 0.000 1.426 191 c CB 1.527 44.002 42.510 -0.059 0.000 1.826 191 c HN 0.687 nan 8.230 nan 0.000 0.474 192 Q N 3.736 123.618 119.800 0.137 0.000 2.274 192 Q HA 0.524 4.862 4.340 -0.003 0.000 0.268 192 Q C -2.648 173.378 176.000 0.043 0.000 1.015 192 Q CA -1.330 54.518 55.803 0.075 0.000 0.775 192 Q CB 2.900 31.665 28.738 0.046 0.000 1.256 192 Q HN 0.712 nan 8.270 nan 0.000 0.442 193 P HA 0.357 nan 4.420 nan 0.000 0.278 193 P C -2.535 174.436 177.300 -0.548 0.000 1.258 193 P CA -1.669 61.030 63.100 -0.667 0.000 0.811 193 P CB 0.021 31.447 31.700 -0.457 0.000 1.063 194 P HA -0.016 nan 4.420 nan 0.000 0.271 194 P C 0.453 177.620 177.300 -0.222 0.000 1.212 194 P CA 0.475 63.356 63.100 -0.365 0.000 0.788 194 P CB 0.268 31.757 31.700 -0.353 0.000 0.865 195 R N 0.737 121.155 120.500 -0.135 0.000 2.594 195 R HA 0.541 4.880 4.340 -0.003 0.000 0.272 195 R C 0.235 176.487 176.300 -0.080 0.000 1.074 195 R CA 0.393 56.439 56.100 -0.090 0.000 1.105 195 R CB 0.077 30.340 30.300 -0.061 0.000 1.008 195 R HN 0.755 nan 8.270 nan 0.000 0.472 196 G N 0.905 109.676 108.800 -0.048 0.000 2.646 196 G HA2 0.277 4.235 3.960 -0.003 0.000 0.291 196 G HA3 0.277 4.235 3.960 -0.003 0.000 0.291 196 G C -2.190 172.751 174.900 0.068 0.000 1.445 196 G CA -0.454 44.637 45.100 -0.015 0.000 0.814 196 G HN 0.590 nan 8.290 nan 0.000 0.495 197 H N 0.713 119.745 119.070 -0.063 0.000 2.924 197 H HA 0.624 5.178 4.556 -0.003 0.000 0.333 197 H C -2.572 172.721 175.328 -0.059 0.000 0.979 197 H CA -1.672 54.343 56.048 -0.055 0.000 1.326 197 H CB 2.539 32.270 29.762 -0.052 0.000 1.600 197 H HN 0.304 nan 8.280 nan 0.000 0.520 198 P HA -0.002 nan 4.420 nan 0.000 0.270 198 P C -0.167 177.166 177.300 0.054 0.000 1.223 198 P CA -0.208 62.875 63.100 -0.028 0.000 0.785 198 P CB 0.679 32.320 31.700 -0.099 0.000 0.923 199 E N 2.052 122.303 120.200 0.084 0.000 2.558 199 E HA -0.023 4.325 4.350 -0.003 0.000 0.255 199 E C -1.972 174.618 176.600 -0.016 0.000 0.968 199 E CA -0.821 55.593 56.400 0.024 0.000 0.939 199 E CB -0.579 29.133 29.700 0.019 0.000 0.921 199 E HN 0.256 nan 8.360 nan 0.000 0.477 200 P HA -0.001 nan 4.420 nan 0.000 0.271 200 P C -0.204 177.065 177.300 -0.052 0.000 1.233 200 P CA -0.001 63.057 63.100 -0.069 0.000 0.764 200 P CB 0.318 31.936 31.700 -0.136 0.000 0.825 201 T N 1.493 116.029 114.554 -0.029 0.000 2.813 201 T HA 0.470 4.818 4.350 -0.003 0.000 0.297 201 T C 0.317 175.010 174.700 -0.012 0.000 1.036 201 T CA -0.521 61.574 62.100 -0.009 0.000 1.044 201 T CB 0.414 69.284 68.868 0.004 0.000 0.993 201 T HN 0.136 nan 8.240 nan 0.000 0.535 202 I N 1.709 122.282 120.570 0.004 0.000 2.474 202 I HA 0.507 4.675 4.170 -0.003 0.000 0.294 202 I C 0.338 176.452 176.117 -0.005 0.000 1.005 202 I CA -0.681 60.606 61.300 -0.023 0.000 1.113 202 I CB 2.116 40.108 38.000 -0.012 0.000 1.289 202 I HN 0.997 nan 8.210 nan 0.000 0.436 203 S N 3.092 118.745 115.700 -0.078 0.000 2.732 203 S HA 0.717 5.185 4.470 -0.003 0.000 0.293 203 S C -1.653 172.862 174.600 -0.140 0.000 1.159 203 S CA -0.850 57.357 58.200 0.011 0.000 0.847 203 S CB 1.638 64.870 63.200 0.053 0.000 1.169 203 S HN 0.518 nan 8.310 nan 0.000 0.501 204 W N -0.044 121.281 121.300 0.042 0.000 2.962 204 W HA 0.735 5.394 4.660 -0.001 0.000 0.341 204 W C -0.427 176.096 176.519 0.006 0.000 1.155 204 W CA -0.576 56.793 57.345 0.040 0.000 1.165 204 W CB 1.961 31.467 29.460 0.076 0.000 1.435 204 W HN 0.629 nan 8.180 nan 0.000 0.546 205 K N 1.816 122.359 120.400 0.238 0.000 2.468 205 K HA 0.355 4.673 4.320 -0.003 0.000 0.252 205 K C -1.119 175.444 176.600 -0.062 0.000 0.932 205 K CA -1.073 55.254 56.287 0.066 0.000 0.794 205 K CB 2.388 34.893 32.500 0.007 0.000 1.241 205 K HN 0.293 nan 8.250 nan 0.000 0.428 206 K N 3.063 123.346 120.400 -0.195 0.000 2.358 206 K HA 0.115 4.434 4.320 -0.003 0.000 0.260 206 K C -0.925 175.528 176.600 -0.244 0.000 0.956 206 K CA -0.217 55.801 56.287 -0.449 0.000 0.834 206 K CB 0.880 33.008 32.500 -0.620 0.000 1.102 206 K HN 0.656 nan 8.250 nan 0.000 0.431 207 D N 3.685 123.960 120.400 -0.207 0.000 2.701 207 D HA -0.228 4.410 4.640 -0.003 0.000 0.235 207 D C 0.688 176.943 176.300 -0.075 0.000 1.155 207 D CA 1.662 55.595 54.000 -0.112 0.000 0.649 207 D CB -0.942 39.800 40.800 -0.097 0.000 1.050 207 D HN 1.110 nan 8.370 nan 0.000 0.425 208 G N -1.542 107.217 108.800 -0.067 0.000 2.234 208 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.235 208 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.235 208 G C 0.370 175.250 174.900 -0.034 0.000 0.997 208 G CA 0.357 45.431 45.100 -0.042 0.000 0.623 208 G HN 0.512 nan 8.290 nan 0.000 0.514 209 S N 2.287 117.962 115.700 -0.042 0.000 2.475 209 S HA 0.669 5.137 4.470 -0.003 0.000 0.298 209 S C -2.415 172.177 174.600 -0.013 0.000 1.119 209 S CA -1.000 57.185 58.200 -0.025 0.000 1.085 209 S CB 2.301 65.485 63.200 -0.027 0.000 1.028 209 S HN 0.178 nan 8.310 nan 0.000 0.489 210 P HA 0.150 nan 4.420 nan 0.000 0.267 210 P C -1.059 176.268 177.300 0.045 0.000 1.200 210 P CA -0.236 62.886 63.100 0.036 0.000 0.772 210 P CB 0.367 32.089 31.700 0.036 0.000 0.855 211 L N 3.296 124.573 121.223 0.090 0.000 2.289 211 L HA 0.383 4.722 4.340 -0.003 0.000 0.285 211 L C 0.312 177.237 176.870 0.092 0.000 1.049 211 L CA 0.205 55.099 54.840 0.089 0.000 0.804 211 L CB 1.052 43.190 42.059 0.131 0.000 1.195 211 L HN 0.279 nan 8.230 nan 0.000 0.428 212 D N 0.775 121.209 120.400 0.057 0.000 2.350 212 D HA 0.403 5.041 4.640 -0.003 0.000 0.245 212 D C 0.279 176.599 176.300 0.034 0.000 1.036 212 D CA 0.150 54.181 54.000 0.051 0.000 0.848 212 D CB 1.787 42.610 40.800 0.038 0.000 1.307 212 D HN 0.616 nan 8.370 nan 0.000 0.469 213 D N 1.699 122.118 120.400 0.032 0.000 2.325 213 D HA -0.005 4.633 4.640 -0.003 0.000 0.225 213 D C 1.427 177.733 176.300 0.011 0.000 1.096 213 D CA 0.134 54.141 54.000 0.011 0.000 0.844 213 D CB -0.243 40.561 40.800 0.007 0.000 0.925 213 D HN 0.302 nan 8.370 nan 0.000 0.513 214 K N 0.281 120.692 120.400 0.018 0.000 2.218 214 K HA -0.177 4.142 4.320 -0.003 0.000 0.205 214 K C 0.286 176.893 176.600 0.012 0.000 1.046 214 K CA 1.402 57.698 56.287 0.016 0.000 0.933 214 K CB 0.004 32.515 32.500 0.018 0.000 0.728 214 K HN 0.429 nan 8.250 nan 0.000 0.454 215 D N 0.146 120.552 120.400 0.010 0.000 2.349 215 D HA 0.038 4.676 4.640 -0.003 0.000 0.232 215 D C 0.291 176.592 176.300 0.001 0.000 1.071 215 D CA -0.294 53.711 54.000 0.008 0.000 0.832 215 D CB 1.298 42.105 40.800 0.011 0.000 1.086 215 D HN -0.027 nan 8.370 nan 0.000 0.504 216 E N 2.898 123.100 120.200 0.003 0.000 2.401 216 E HA -0.155 4.194 4.350 -0.003 0.000 0.199 216 E C 1.657 178.247 176.600 -0.017 0.000 1.023 216 E CA 0.420 56.818 56.400 -0.005 0.000 0.859 216 E CB -0.102 29.600 29.700 0.004 0.000 0.780 216 E HN 0.688 nan 8.360 nan 0.000 0.523 217 R N 0.310 120.804 120.500 -0.010 0.000 2.316 217 R HA 0.090 4.428 4.340 -0.003 0.000 0.202 217 R C 0.856 177.118 176.300 -0.064 0.000 1.029 217 R CA 0.486 56.572 56.100 -0.024 0.000 1.018 217 R CB 0.014 30.325 30.300 0.018 0.000 0.888 217 R HN 0.009 nan 8.270 nan 0.000 0.471 218 I N 1.437 121.974 120.570 -0.055 0.000 2.474 218 I HA 0.253 4.421 4.170 -0.003 0.000 0.294 218 I C -0.705 175.366 176.117 -0.077 0.000 1.005 218 I CA -0.949 60.302 61.300 -0.081 0.000 1.113 218 I CB 2.350 40.311 38.000 -0.066 0.000 1.289 218 I HN -0.054 nan 8.210 nan 0.000 0.436 219 T N 6.910 121.402 114.554 -0.104 0.000 2.791 219 T HA 0.597 4.946 4.350 -0.003 0.000 0.288 219 T C -0.246 174.400 174.700 -0.091 0.000 0.999 219 T CA -0.282 61.770 62.100 -0.080 0.000 0.952 219 T CB 1.041 69.862 68.868 -0.079 0.000 0.938 219 T HN 0.275 nan 8.240 nan 0.000 0.444 220 I N 3.831 124.375 120.570 -0.043 0.000 2.389 220 I HA 0.646 4.814 4.170 -0.003 0.000 0.288 220 I C 0.075 176.223 176.117 0.051 0.000 0.999 220 I CA -0.774 60.525 61.300 -0.003 0.000 1.129 220 I CB 1.135 39.166 38.000 0.051 0.000 1.288 220 I HN 0.290 nan 8.210 nan 0.000 0.444 221 R N 5.382 125.927 120.500 0.075 0.000 2.647 221 R HA 0.443 4.782 4.340 -0.003 0.000 0.260 221 R C -0.111 176.242 176.300 0.088 0.000 1.154 221 R CA 0.470 56.611 56.100 0.069 0.000 1.029 221 R CB 1.304 31.623 30.300 0.032 0.000 1.262 221 R HN 0.851 nan 8.270 nan 0.000 0.437 222 G N 2.678 111.532 108.800 0.090 0.000 2.574 222 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.286 222 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.286 222 G C 0.623 175.611 174.900 0.146 0.000 1.212 222 G CA 0.436 45.592 45.100 0.092 0.000 0.979 222 G HN 1.034 nan 8.290 nan 0.000 0.557 223 G N 0.144 109.034 108.800 0.151 0.000 3.088 223 G HA2 0.368 4.327 3.960 -0.003 0.000 0.217 223 G HA3 0.368 4.327 3.960 -0.003 0.000 0.217 223 G C 0.679 175.773 174.900 0.323 0.000 1.159 223 G CA 0.801 46.036 45.100 0.225 0.000 0.760 223 G HN 0.580 nan 8.290 nan 0.000 0.550 224 K N 0.671 121.190 120.400 0.198 0.000 2.297 224 K HA 0.322 4.640 4.320 -0.003 0.000 0.286 224 K C -1.209 175.395 176.600 0.006 0.000 1.053 224 K CA -0.581 55.767 56.287 0.103 0.000 0.940 224 K CB 2.097 34.614 32.500 0.028 0.000 1.019 224 K HN 0.111 nan 8.250 nan 0.000 0.475 225 L N 4.467 125.543 121.223 -0.244 0.000 2.287 225 L HA 0.428 4.766 4.340 -0.003 0.000 0.287 225 L C -1.042 175.600 176.870 -0.381 0.000 1.022 225 L CA -0.085 54.424 54.840 -0.552 0.000 0.814 225 L CB 1.080 42.285 42.059 -1.423 0.000 1.217 225 L HN 0.577 nan 8.230 nan 0.000 0.420 226 M N 6.161 125.599 119.600 -0.270 0.000 2.321 226 M HA 0.528 5.007 4.480 -0.003 0.000 0.315 226 M C -1.016 175.158 176.300 -0.211 0.000 1.052 226 M CA -0.171 54.998 55.300 -0.218 0.000 0.936 226 M CB 2.084 34.587 32.600 -0.161 0.000 1.639 226 M HN 0.459 nan 8.290 nan 0.000 0.433 227 I N 2.439 122.884 120.570 -0.209 0.000 2.355 227 I HA 0.250 4.418 4.170 -0.003 0.000 0.288 227 I C 0.716 176.703 176.117 -0.216 0.000 0.999 227 I CA -0.312 60.880 61.300 -0.180 0.000 1.163 227 I CB 1.781 39.695 38.000 -0.144 0.000 1.316 227 I HN 0.769 nan 8.210 nan 0.000 0.454 228 T N 4.285 118.653 114.554 -0.310 0.000 2.737 228 T HA -0.088 4.261 4.350 -0.003 0.000 0.265 228 T C 0.057 174.369 174.700 -0.646 0.000 1.038 228 T CA 1.612 63.366 62.100 -0.577 0.000 1.144 228 T CB -0.163 68.191 68.868 -0.858 0.000 0.866 228 T HN 0.401 nan 8.240 nan 0.000 0.434 229 Y N 1.452 121.732 120.300 -0.033 0.000 2.426 229 Y HA 0.388 4.937 4.550 -0.001 0.000 0.325 229 Y C 0.160 176.044 175.900 -0.027 0.000 0.989 229 Y CA -1.180 56.904 58.100 -0.027 0.000 1.284 229 Y CB 0.577 39.025 38.460 -0.020 0.000 1.104 229 Y HN -0.158 nan 8.280 nan 0.000 0.481 230 T N 5.035 119.635 114.554 0.077 0.000 2.934 230 T HA 0.135 4.483 4.350 -0.003 0.000 0.306 230 T C 0.340 175.074 174.700 0.057 0.000 1.042 230 T CA -0.229 61.893 62.100 0.037 0.000 1.145 230 T CB 0.122 68.993 68.868 0.006 0.000 0.982 230 T HN 0.430 nan 8.240 nan 0.000 0.544 231 R N 2.713 123.241 120.500 0.046 0.000 2.668 231 R HA 0.345 4.683 4.340 -0.003 0.000 0.279 231 R C 1.148 177.469 176.300 0.035 0.000 0.976 231 R CA -0.900 55.225 56.100 0.041 0.000 0.978 231 R CB 1.310 31.634 30.300 0.041 0.000 1.133 231 R HN 0.623 nan 8.270 nan 0.000 0.484 232 K N 0.672 121.089 120.400 0.028 0.000 2.160 232 K HA -0.156 4.163 4.320 -0.003 0.000 0.206 232 K C 1.702 178.322 176.600 0.033 0.000 1.047 232 K CA 2.172 58.476 56.287 0.027 0.000 0.930 232 K CB -0.025 32.487 32.500 0.020 0.000 0.720 232 K HN 0.630 nan 8.250 nan 0.000 0.450 233 S N 0.767 116.486 115.700 0.032 0.000 2.547 233 S HA -0.101 4.368 4.470 -0.003 0.000 0.235 233 S C 1.046 175.675 174.600 0.049 0.000 0.980 233 S CA 1.005 59.225 58.200 0.032 0.000 0.941 233 S CB -0.024 63.191 63.200 0.025 0.000 0.763 233 S HN 0.174 nan 8.310 nan 0.000 0.532 234 D N 2.019 122.459 120.400 0.067 0.000 2.333 234 D HA 0.280 4.918 4.640 -0.003 0.000 0.208 234 D C 0.978 177.386 176.300 0.180 0.000 0.984 234 D CA 0.541 54.614 54.000 0.121 0.000 0.873 234 D CB -0.253 40.603 40.800 0.094 0.000 0.935 234 D HN 0.573 nan 8.370 nan 0.000 0.521 235 A N 0.613 123.501 122.820 0.113 0.000 2.587 235 A HA 0.427 4.745 4.320 -0.003 0.000 0.235 235 A C 0.981 178.651 177.584 0.142 0.000 1.044 235 A CA 1.141 53.250 52.037 0.119 0.000 0.754 235 A CB 0.045 19.084 19.000 0.065 0.000 0.968 235 A HN 0.304 nan 8.150 nan 0.000 0.509 236 G N 1.724 110.640 108.800 0.193 0.000 2.341 236 G HA2 0.407 4.365 3.960 -0.003 0.000 0.293 236 G HA3 0.407 4.365 3.960 -0.003 0.000 0.293 236 G C -1.485 173.504 174.900 0.148 0.000 1.298 236 G CA -0.997 44.163 45.100 0.099 0.000 0.868 236 G HN 0.640 nan 8.290 nan 0.000 0.540 237 K N 0.662 121.049 120.400 -0.020 0.000 2.264 237 K HA 0.401 4.719 4.320 -0.003 0.000 0.277 237 K C -1.312 175.241 176.600 -0.080 0.000 1.067 237 K CA -0.196 56.106 56.287 0.025 0.000 0.900 237 K CB 1.272 33.765 32.500 -0.013 0.000 1.124 237 K HN 0.477 nan 8.250 nan 0.000 0.469 238 Y N 0.989 121.322 120.300 0.055 0.000 2.330 238 Y HA 0.310 4.858 4.550 -0.003 0.000 0.336 238 Y C 0.505 176.469 175.900 0.108 0.000 1.036 238 Y CA -1.052 57.118 58.100 0.116 0.000 1.125 238 Y CB 1.858 40.409 38.460 0.151 0.000 1.194 238 Y HN 0.303 nan 8.280 nan 0.000 0.469 239 V N 0.947 120.980 119.914 0.198 0.000 2.789 239 V HA 0.587 4.706 4.120 -0.003 0.000 0.311 239 V C -0.794 175.241 176.094 -0.098 0.000 1.073 239 V CA -1.236 61.069 62.300 0.009 0.000 0.921 239 V CB 1.230 32.993 31.823 -0.099 0.000 1.009 239 V HN 0.936 nan 8.190 nan 0.000 0.426 240 c N 5.329 123.648 118.600 -0.470 0.000 2.369 240 c HA 0.814 5.382 4.570 -0.003 0.000 0.358 240 c C 0.129 173.855 174.090 -0.608 0.000 1.274 240 c CA 0.041 55.821 56.329 -0.916 0.000 1.935 240 c CB 0.042 41.868 42.510 -1.140 0.000 2.431 240 c HN 0.928 nan 8.230 nan 0.000 0.545 241 V N 5.644 125.341 119.914 -0.362 0.000 2.581 241 V HA 0.760 4.879 4.120 -0.003 0.000 0.303 241 V C 0.791 176.970 176.094 0.142 0.000 1.041 241 V CA -0.076 62.186 62.300 -0.063 0.000 0.907 241 V CB 1.729 33.517 31.823 -0.059 0.000 0.994 241 V HN 1.119 nan 8.190 nan 0.000 0.442 242 G N 1.730 110.722 108.800 0.320 0.000 2.470 242 G HA2 0.646 4.604 3.960 -0.003 0.000 0.320 242 G HA3 0.646 4.604 3.960 -0.003 0.000 0.320 242 G C -0.716 174.195 174.900 0.019 0.000 1.245 242 G CA -0.364 44.800 45.100 0.107 0.000 0.935 242 G HN 0.610 nan 8.290 nan 0.000 0.476 243 T N 2.269 116.810 114.554 -0.022 0.000 3.011 243 T HA 0.508 4.856 4.350 -0.003 0.000 0.303 243 T C -0.477 174.203 174.700 -0.032 0.000 0.997 243 T CA -0.814 61.276 62.100 -0.017 0.000 1.007 243 T CB 1.498 70.364 68.868 -0.003 0.000 1.017 243 T HN 0.877 nan 8.240 nan 0.000 0.443 244 N N 1.829 120.507 118.700 -0.037 0.000 3.102 244 N HA 0.342 5.080 4.740 -0.003 0.000 0.299 244 N C 1.199 176.684 175.510 -0.042 0.000 1.482 244 N CA -1.359 51.666 53.050 -0.042 0.000 0.785 244 N CB 0.264 38.721 38.487 -0.051 0.000 1.680 244 N HN 0.583 nan 8.380 nan 0.000 0.594 245 M N -1.012 118.556 119.600 -0.053 0.000 2.426 245 M HA -0.041 4.438 4.480 -0.003 0.000 0.261 245 M C 0.411 176.682 176.300 -0.047 0.000 1.068 245 M CA 1.426 56.695 55.300 -0.051 0.000 1.066 245 M CB -0.488 32.072 32.600 -0.067 0.000 1.399 245 M HN 0.207 nan 8.290 nan 0.000 0.449 246 V N 0.632 120.516 119.914 -0.049 0.000 2.323 246 V HA 0.244 4.362 4.120 -0.003 0.000 0.244 246 V C 1.474 177.550 176.094 -0.029 0.000 1.041 246 V CA 1.514 63.788 62.300 -0.043 0.000 1.025 246 V CB -0.687 31.107 31.823 -0.047 0.000 0.656 246 V HN 0.804 nan 8.190 nan 0.000 0.451 247 G N -1.331 107.454 108.800 -0.024 0.000 2.325 247 G HA2 0.279 4.238 3.960 -0.003 0.000 0.295 247 G HA3 0.279 4.238 3.960 -0.003 0.000 0.295 247 G C -1.549 173.349 174.900 -0.005 0.000 1.274 247 G CA -0.713 44.380 45.100 -0.012 0.000 0.857 247 G HN 0.096 nan 8.290 nan 0.000 0.499 248 E N -0.127 120.077 120.200 0.006 0.000 2.283 248 E HA 0.661 5.009 4.350 -0.003 0.000 0.267 248 E C -0.458 176.168 176.600 0.043 0.000 1.045 248 E CA -0.610 55.803 56.400 0.022 0.000 0.884 248 E CB 1.064 30.775 29.700 0.019 0.000 1.106 248 E HN 0.238 nan 8.360 nan 0.000 0.408 249 R N 1.797 122.353 120.500 0.094 0.000 2.548 249 R HA 0.319 4.657 4.340 -0.003 0.000 0.280 249 R C -1.095 175.356 176.300 0.252 0.000 1.061 249 R CA -0.538 55.666 56.100 0.173 0.000 0.915 249 R CB 1.681 32.099 30.300 0.195 0.000 1.210 249 R HN 0.576 nan 8.270 nan 0.000 0.442 250 E N 1.067 121.327 120.200 0.099 0.000 2.171 250 E HA 0.268 4.617 4.350 -0.003 0.000 0.271 250 E C -0.133 176.267 176.600 -0.333 0.000 0.916 250 E CA -0.473 55.855 56.400 -0.119 0.000 0.774 250 E CB 1.939 31.587 29.700 -0.086 0.000 1.128 250 E HN 0.623 nan 8.360 nan 0.000 0.403 251 S N 2.458 117.678 115.700 -0.800 0.000 2.608 251 S HA 0.143 4.612 4.470 -0.003 0.000 0.261 251 S C 0.272 174.680 174.600 -0.319 0.000 1.314 251 S CA -0.740 56.989 58.200 -0.785 0.000 0.992 251 S CB 0.828 63.423 63.200 -1.009 0.000 0.935 251 S HN 0.405 nan 8.310 nan 0.000 0.564 252 E N 0.245 120.329 120.200 -0.193 0.000 2.392 252 E HA 0.275 4.624 4.350 -0.003 0.000 0.264 252 E C -0.012 176.545 176.600 -0.071 0.000 1.024 252 E CA -0.122 56.221 56.400 -0.095 0.000 0.903 252 E CB 0.926 30.598 29.700 -0.046 0.000 0.963 252 E HN 0.604 nan 8.360 nan 0.000 0.432 253 V N 2.014 121.908 119.914 -0.033 0.000 2.655 253 V HA 0.473 4.591 4.120 -0.003 0.000 0.300 253 V C -0.312 175.809 176.094 0.046 0.000 1.044 253 V CA -0.148 62.157 62.300 0.008 0.000 1.095 253 V CB 0.655 32.483 31.823 0.008 0.000 0.952 253 V HN 0.651 nan 8.190 nan 0.000 0.485 254 A N 4.451 127.336 122.820 0.109 0.000 2.330 254 A HA 0.712 5.031 4.320 -0.003 0.000 0.327 254 A C -0.315 177.371 177.584 0.169 0.000 1.155 254 A CA -0.697 51.415 52.037 0.126 0.000 0.803 254 A CB 1.283 20.368 19.000 0.143 0.000 1.208 254 A HN 0.994 nan 8.150 nan 0.000 0.477 255 E N 1.422 121.686 120.200 0.107 0.000 2.089 255 E HA 0.406 4.754 4.350 -0.003 0.000 0.284 255 E C -0.996 175.648 176.600 0.073 0.000 1.023 255 E CA -0.362 56.103 56.400 0.109 0.000 0.819 255 E CB 0.797 30.535 29.700 0.064 0.000 1.076 255 E HN 0.524 nan 8.360 nan 0.000 0.396 256 L N 5.104 126.390 121.223 0.106 0.000 2.281 256 L HA 0.442 4.780 4.340 -0.003 0.000 0.285 256 L C -0.642 176.256 176.870 0.047 0.000 1.074 256 L CA 0.081 54.922 54.840 0.001 0.000 0.817 256 L CB 0.745 42.732 42.059 -0.120 0.000 1.168 256 L HN 0.578 nan 8.230 nan 0.000 0.434 257 T N 2.547 117.109 114.554 0.013 0.000 2.855 257 T HA 0.741 5.089 4.350 -0.003 0.000 0.281 257 T C -0.531 174.173 174.700 0.007 0.000 1.007 257 T CA -0.800 61.311 62.100 0.019 0.000 1.009 257 T CB 1.630 70.508 68.868 0.016 0.000 0.983 257 T HN 0.340 nan 8.240 nan 0.000 0.455 258 V N 3.842 123.765 119.914 0.014 0.000 2.380 258 V HA 0.349 4.467 4.120 -0.003 0.000 0.286 258 V C -0.612 175.488 176.094 0.010 0.000 1.015 258 V CA -1.009 61.298 62.300 0.010 0.000 0.834 258 V CB 0.911 32.745 31.823 0.018 0.000 1.009 258 V HN 0.716 nan 8.190 nan 0.000 0.428 259 L N 3.901 125.128 121.223 0.006 0.000 2.439 259 L HA 0.815 5.153 4.340 -0.003 0.000 0.261 259 L C 0.285 177.159 176.870 0.006 0.000 1.153 259 L CA 0.387 55.230 54.840 0.006 0.000 0.808 259 L CB 0.560 42.621 42.059 0.003 0.000 1.126 259 L HN 0.793 nan 8.230 nan 0.000 0.460 260 E N 0.000 120.203 120.200 0.005 0.000 2.725 260 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 260 E CA 0.000 56.402 56.400 0.004 0.000 0.976 260 E CB 0.000 29.702 29.700 0.004 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440