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 2fpx_1_A DATA FIRST_RESID 3 DATA SEQUENCE SQKYLFIDRD GTLISEPXXD FQVDRFDKLA FEPGVIPQLL KLQKAGYKLV DATA SEQUENCE MITNQDGLGT QSFPQADFDG PHNLMMQIFT SQGVQFDEVL ICPHLPADEC DATA SEQUENCE DCRKPKVKLV ERYLXXXXMD RANSYVIGDR ATDIQLAENM GINGLRYDRE DATA SEQUENCE TLNWPMIGEQ LT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.598 174.600 -0.004 0.000 1.055 3 S CA 0.000 58.222 58.200 0.036 0.000 1.107 3 S CB 0.000 63.229 63.200 0.049 0.000 0.593 4 Q N 2.237 122.031 119.800 -0.010 0.000 2.261 4 Q HA 0.463 4.823 4.340 0.032 0.000 0.252 4 Q C -0.756 175.095 176.000 -0.247 0.000 0.915 4 Q CA 0.030 55.714 55.803 -0.198 0.000 0.915 4 Q CB 0.798 29.325 28.738 -0.352 0.000 1.204 4 Q HN 0.638 nan 8.270 nan 0.000 0.421 5 K N 3.355 123.583 120.400 -0.287 0.000 2.339 5 K HA 0.189 4.528 4.320 0.032 0.000 0.286 5 K C -1.016 175.439 176.600 -0.241 0.000 1.050 5 K CA 0.011 56.203 56.287 -0.158 0.000 0.956 5 K CB 0.496 32.829 32.500 -0.278 0.000 0.990 5 K HN 0.529 nan 8.250 nan 0.000 0.475 6 Y N 1.781 122.167 120.300 0.143 0.000 2.485 6 Y HA 0.396 4.965 4.550 0.033 0.000 0.345 6 Y C -0.163 175.715 175.900 -0.036 0.000 0.998 6 Y CA -0.977 57.079 58.100 -0.074 0.000 1.059 6 Y CB 1.464 39.670 38.460 -0.424 0.000 1.234 6 Y HN 0.252 nan 8.280 nan 0.000 0.461 7 L N 3.767 124.977 121.223 -0.022 0.000 2.319 7 L HA 0.471 4.830 4.340 0.032 0.000 0.281 7 L C -1.406 175.331 176.870 -0.222 0.000 1.005 7 L CA -0.517 54.314 54.840 -0.014 0.000 0.828 7 L CB 0.927 42.983 42.059 -0.005 0.000 1.227 7 L HN 0.488 nan 8.230 nan 0.000 0.415 8 F N 4.449 124.462 119.950 0.106 0.000 2.371 8 F HA 0.487 5.033 4.527 0.031 0.000 0.363 8 F C 0.276 176.120 175.800 0.074 0.000 1.122 8 F CA -0.351 57.671 58.000 0.036 0.000 1.129 8 F CB 0.768 39.742 39.000 -0.043 0.000 1.173 8 F HN 0.226 nan 8.300 nan 0.000 0.489 9 I N 2.454 123.146 120.570 0.203 0.000 2.406 9 I HA 0.220 4.409 4.170 0.032 0.000 0.290 9 I C -0.244 175.941 176.117 0.113 0.000 0.999 9 I CA -0.963 60.446 61.300 0.182 0.000 1.124 9 I CB 1.586 39.728 38.000 0.238 0.000 1.289 9 I HN 0.415 nan 8.210 nan 0.000 0.441 10 D N 4.591 125.050 120.400 0.099 0.000 2.400 10 D HA 0.062 4.721 4.640 0.032 0.000 0.238 10 D C 0.961 177.283 176.300 0.037 0.000 1.157 10 D CA 0.329 54.365 54.000 0.062 0.000 0.889 10 D CB 1.366 42.203 40.800 0.060 0.000 1.199 10 D HN 0.472 nan 8.370 nan 0.000 0.436 11 R N 1.003 121.521 120.500 0.029 0.000 2.024 11 R HA 0.028 4.387 4.340 0.032 0.000 0.216 11 R C -0.277 176.046 176.300 0.038 0.000 1.259 11 R CA 0.140 56.252 56.100 0.020 0.000 1.001 11 R CB -0.025 30.304 30.300 0.049 0.000 0.881 11 R HN 0.525 nan 8.270 nan 0.000 0.459 12 D N -0.110 120.333 120.400 0.071 0.000 2.371 12 D HA 0.202 4.861 4.640 0.032 0.000 0.256 12 D C 0.569 176.922 176.300 0.088 0.000 1.193 12 D CA 1.261 55.313 54.000 0.086 0.000 0.881 12 D CB 1.079 41.952 40.800 0.122 0.000 1.143 12 D HN 0.670 nan 8.370 nan 0.000 0.473 13 G N 1.916 110.768 108.800 0.087 0.000 2.176 13 G HA2 -0.313 3.667 3.960 0.032 0.000 0.253 13 G HA3 -0.313 3.667 3.960 0.032 0.000 0.253 13 G C 1.028 175.984 174.900 0.093 0.000 0.979 13 G CA 0.694 45.868 45.100 0.122 0.000 0.641 13 G HN 0.550 nan 8.290 nan 0.000 0.530 14 T N -0.641 113.893 114.554 -0.034 0.000 3.280 14 T HA 0.318 4.688 4.350 0.032 0.000 0.256 14 T C 2.253 176.876 174.700 -0.129 0.000 0.995 14 T CA 0.766 62.691 62.100 -0.291 0.000 1.144 14 T CB 0.009 68.809 68.868 -0.113 0.000 1.140 14 T HN 0.113 nan 8.240 nan 0.000 0.423 15 L N 1.215 122.451 121.223 0.021 0.000 2.202 15 L HA 0.440 4.800 4.340 0.032 0.000 0.205 15 L C 0.812 177.638 176.870 -0.073 0.000 1.083 15 L CA 0.595 55.463 54.840 0.048 0.000 0.790 15 L CB 0.013 42.083 42.059 0.018 0.000 0.942 15 L HN 0.370 nan 8.230 nan 0.000 0.452 16 I N -5.173 115.348 120.570 -0.081 0.000 3.002 16 I HA 0.445 4.635 4.170 0.032 0.000 0.310 16 I C -0.225 175.905 176.117 0.021 0.000 1.087 16 I CA -0.784 60.459 61.300 -0.095 0.000 1.017 16 I CB 1.946 39.848 38.000 -0.163 0.000 1.226 16 I HN -0.294 nan 8.210 nan 0.000 0.443 17 S N 1.773 117.505 115.700 0.055 0.000 2.562 17 S HA 0.072 4.562 4.470 0.032 0.000 0.281 17 S C -0.132 174.507 174.600 0.065 0.000 1.333 17 S CA -0.320 57.928 58.200 0.080 0.000 1.052 17 S CB 0.396 63.645 63.200 0.081 0.000 0.884 17 S HN 0.669 nan 8.310 nan 0.000 0.506 18 E N 2.754 123.002 120.200 0.079 0.000 2.167 18 E HA 0.275 4.644 4.350 0.032 0.000 0.284 18 E C -2.078 174.533 176.600 0.018 0.000 1.016 18 E CA -1.829 54.618 56.400 0.079 0.000 0.817 18 E CB 0.408 30.191 29.700 0.138 0.000 1.080 18 E HN 0.306 nan 8.360 nan 0.000 0.397 23 F N 0.310 120.217 119.950 -0.072 0.000 3.069 23 F HA -0.235 4.309 4.527 0.029 0.000 0.285 23 F C 0.167 175.895 175.800 -0.121 0.000 0.827 23 F CA 0.854 58.816 58.000 -0.065 0.000 1.108 23 F CB -2.307 36.669 39.000 -0.040 0.000 1.252 23 F HN 0.242 nan 8.300 nan 0.000 0.483 24 Q N -0.133 119.603 119.800 -0.107 0.000 2.292 24 Q HA 0.579 4.939 4.340 0.032 0.000 0.270 24 Q C -0.629 175.250 176.000 -0.203 0.000 1.024 24 Q CA -0.728 54.879 55.803 -0.328 0.000 0.768 24 Q CB 2.513 30.829 28.738 -0.704 0.000 1.250 24 Q HN 0.086 nan 8.270 nan 0.000 0.447 25 V N 4.179 124.069 119.914 -0.040 0.000 2.223 25 V HA 0.041 4.181 4.120 0.032 0.000 0.249 25 V C 0.083 176.216 176.094 0.064 0.000 1.233 25 V CA 0.166 62.475 62.300 0.015 0.000 1.131 25 V CB -0.166 31.686 31.823 0.049 0.000 1.298 25 V HN 0.740 nan 8.190 nan 0.000 0.498 26 D N 2.217 122.609 120.400 -0.013 0.000 2.469 26 D HA 0.126 4.785 4.640 0.032 0.000 0.215 26 D C 0.575 176.868 176.300 -0.012 0.000 1.154 26 D CA -0.243 53.810 54.000 0.089 0.000 0.832 26 D CB 0.563 41.374 40.800 0.018 0.000 1.008 26 D HN 0.423 nan 8.370 nan 0.000 0.506 27 R N -0.627 119.832 120.500 -0.069 0.000 2.698 27 R HA 0.349 4.709 4.340 0.032 0.000 0.275 27 R C -0.105 176.139 176.300 -0.093 0.000 1.001 27 R CA -0.789 55.271 56.100 -0.067 0.000 0.896 27 R CB 1.141 31.447 30.300 0.009 0.000 1.218 27 R HN -0.192 nan 8.270 nan 0.000 0.462 28 F N 1.322 121.286 119.950 0.024 0.000 2.161 28 F HA -0.208 4.339 4.527 0.033 0.000 0.300 28 F C 2.029 177.837 175.800 0.013 0.000 1.089 28 F CA 1.795 59.805 58.000 0.015 0.000 1.282 28 F CB -0.100 38.905 39.000 0.009 0.000 1.010 28 F HN 0.636 nan 8.300 nan 0.000 0.485 29 D N -0.261 120.251 120.400 0.188 0.000 2.378 29 D HA -0.126 4.534 4.640 0.032 0.000 0.227 29 D C 1.240 177.580 176.300 0.066 0.000 1.012 29 D CA 0.797 54.861 54.000 0.107 0.000 0.905 29 D CB -0.701 40.144 40.800 0.075 0.000 0.895 29 D HN 0.233 nan 8.370 nan 0.000 0.532 30 K N -0.740 119.691 120.400 0.052 0.000 2.367 30 K HA 0.173 4.512 4.320 0.032 0.000 0.194 30 K C 0.107 176.730 176.600 0.038 0.000 1.027 30 K CA -0.510 55.791 56.287 0.024 0.000 1.075 30 K CB 0.458 32.952 32.500 -0.010 0.000 0.845 30 K HN 0.086 nan 8.250 nan 0.000 0.529 31 L N 1.313 122.576 121.223 0.068 0.000 2.319 31 L HA 0.359 4.719 4.340 0.032 0.000 0.280 31 L C -0.894 176.053 176.870 0.127 0.000 1.099 31 L CA 0.009 54.905 54.840 0.093 0.000 0.828 31 L CB 0.788 42.925 42.059 0.130 0.000 1.150 31 L HN 0.048 nan 8.230 nan 0.000 0.442 32 A N 4.607 127.513 122.820 0.143 0.000 2.513 32 A HA 0.581 4.921 4.320 0.032 0.000 0.296 32 A C -1.268 176.459 177.584 0.238 0.000 1.052 32 A CA -0.525 51.623 52.037 0.186 0.000 0.714 32 A CB 0.411 19.481 19.000 0.117 0.000 1.279 32 A HN 0.445 nan 8.150 nan 0.000 0.397 33 F N 1.716 121.659 119.950 -0.011 0.000 2.429 33 F HA 0.337 4.882 4.527 0.031 0.000 0.348 33 F C 1.176 177.014 175.800 0.064 0.000 1.109 33 F CA 0.116 58.111 58.000 -0.009 0.000 1.232 33 F CB 0.882 39.825 39.000 -0.095 0.000 1.157 33 F HN 0.524 nan 8.300 nan 0.000 0.564 34 E N 3.333 123.659 120.200 0.210 0.000 2.383 34 E HA 0.149 4.518 4.350 0.032 0.000 0.264 34 E C -2.257 174.537 176.600 0.324 0.000 1.050 34 E CA -1.720 54.852 56.400 0.288 0.000 0.896 34 E CB 0.188 30.101 29.700 0.355 0.000 0.982 34 E HN 0.214 nan 8.360 nan 0.000 0.424 35 P HA 0.017 nan 4.420 nan 0.000 0.264 35 P C 0.571 178.055 177.300 0.307 0.000 1.193 35 P CA 0.873 64.131 63.100 0.263 0.000 0.763 35 P CB 0.372 32.206 31.700 0.224 0.000 0.810 36 G N 2.063 110.980 108.800 0.196 0.000 2.189 36 G HA2 -0.328 3.651 3.960 0.032 0.000 0.267 36 G HA3 -0.328 3.651 3.960 0.032 0.000 0.267 36 G C 1.023 175.962 174.900 0.064 0.000 0.975 36 G CA 0.236 45.432 45.100 0.159 0.000 0.644 36 G HN 0.514 nan 8.290 nan 0.000 0.537 37 V N 0.588 120.473 119.914 -0.048 0.000 2.343 37 V HA -0.119 4.021 4.120 0.032 0.000 0.247 37 V C 2.613 178.569 176.094 -0.231 0.000 1.051 37 V CA 2.678 64.666 62.300 -0.520 0.000 1.036 37 V CB -0.309 31.227 31.823 -0.480 0.000 0.654 37 V HN 0.578 nan 8.190 nan 0.000 0.451 38 I N 1.001 121.591 120.570 0.034 0.000 2.110 38 I HA -0.091 4.098 4.170 0.032 0.000 0.236 38 I C 0.065 176.180 176.117 -0.003 0.000 1.068 38 I CA 1.769 63.119 61.300 0.082 0.000 1.333 38 I CB -1.782 36.269 38.000 0.085 0.000 1.054 38 I HN 0.341 nan 8.210 nan 0.000 0.402 39 P HA -0.181 nan 4.420 nan 0.000 0.218 39 P C 1.322 178.615 177.300 -0.012 0.000 1.148 39 P CA 1.500 64.599 63.100 -0.002 0.000 0.822 39 P CB -0.134 31.576 31.700 0.016 0.000 0.784 40 Q N -0.366 119.418 119.800 -0.025 0.000 2.123 40 Q HA 0.023 4.382 4.340 0.032 0.000 0.199 40 Q C 2.524 178.476 176.000 -0.080 0.000 0.966 40 Q CA 0.929 56.729 55.803 -0.004 0.000 0.845 40 Q CB -0.943 27.866 28.738 0.119 0.000 0.907 40 Q HN 0.365 nan 8.270 nan 0.000 0.439 41 L N 0.227 121.321 121.223 -0.215 0.000 2.093 41 L HA -0.148 4.212 4.340 0.032 0.000 0.208 41 L C 2.378 179.159 176.870 -0.149 0.000 1.085 41 L CA 0.716 55.406 54.840 -0.251 0.000 0.755 41 L CB -0.462 41.362 42.059 -0.393 0.000 0.904 41 L HN 0.178 nan 8.230 nan 0.000 0.435 42 L N -0.084 121.082 121.223 -0.095 0.000 2.046 42 L HA -0.252 4.107 4.340 0.032 0.000 0.208 42 L C 2.708 179.560 176.870 -0.031 0.000 1.077 42 L CA 1.409 56.215 54.840 -0.057 0.000 0.747 42 L CB -0.508 41.532 42.059 -0.031 0.000 0.896 42 L HN 0.263 nan 8.230 nan 0.000 0.432 43 K N 0.626 121.018 120.400 -0.014 0.000 2.057 43 K HA -0.186 4.153 4.320 0.032 0.000 0.207 43 K C 2.126 178.749 176.600 0.038 0.000 1.049 43 K CA 1.335 57.630 56.287 0.014 0.000 0.931 43 K CB -0.053 32.462 32.500 0.026 0.000 0.714 43 K HN 0.227 nan 8.250 nan 0.000 0.440 44 L N 0.665 121.904 121.223 0.028 0.000 2.109 44 L HA -0.159 4.201 4.340 0.032 0.000 0.207 44 L C 2.627 179.586 176.870 0.149 0.000 1.086 44 L CA 1.141 56.039 54.840 0.096 0.000 0.760 44 L CB -0.331 41.707 42.059 -0.035 0.000 0.910 44 L HN 0.281 nan 8.230 nan 0.000 0.437 45 Q N 0.106 119.920 119.800 0.024 0.000 2.096 45 Q HA -0.238 4.122 4.340 0.032 0.000 0.204 45 Q C 2.158 178.157 176.000 -0.001 0.000 0.982 45 Q CA 1.495 57.294 55.803 -0.007 0.000 0.850 45 Q CB -0.056 28.640 28.738 -0.071 0.000 0.901 45 Q HN 0.452 nan 8.270 nan 0.000 0.422 46 K N 0.089 120.492 120.400 0.005 0.000 2.211 46 K HA -0.043 4.296 4.320 0.032 0.000 0.203 46 K C 1.776 178.377 176.600 0.001 0.000 1.050 46 K CA 0.953 57.239 56.287 -0.002 0.000 0.945 46 K CB 0.005 32.506 32.500 0.001 0.000 0.732 46 K HN 0.094 nan 8.250 nan 0.000 0.451 47 A N 0.475 123.318 122.820 0.037 0.000 2.235 47 A HA 0.148 4.487 4.320 0.032 0.000 0.208 47 A C 1.372 178.889 177.584 -0.112 0.000 1.172 47 A CA 0.946 52.994 52.037 0.019 0.000 0.786 47 A CB -0.330 18.753 19.000 0.138 0.000 0.804 47 A HN 0.429 nan 8.150 nan 0.000 0.479 48 G N -2.637 106.101 108.800 -0.104 0.000 2.159 48 G HA2 -0.251 3.729 3.960 0.032 0.000 0.227 48 G HA3 -0.251 3.729 3.960 0.032 0.000 0.227 48 G C -0.082 174.659 174.900 -0.266 0.000 0.986 48 G CA 0.037 45.022 45.100 -0.193 0.000 0.651 48 G HN 0.390 nan 8.290 nan 0.000 0.523 49 Y N 1.488 121.734 120.300 -0.090 0.000 2.359 49 Y HA 0.531 5.100 4.550 0.032 0.000 0.330 49 Y C 1.073 176.878 175.900 -0.159 0.000 1.143 49 Y CA -0.146 57.885 58.100 -0.115 0.000 1.318 49 Y CB 0.797 39.218 38.460 -0.066 0.000 1.234 49 Y HN -0.120 nan 8.280 nan 0.000 0.522 50 K N 4.179 124.531 120.400 -0.080 0.000 2.110 50 K HA 0.507 4.847 4.320 0.032 0.000 0.263 50 K C -0.903 175.693 176.600 -0.007 0.000 0.975 50 K CA -0.564 55.673 56.287 -0.082 0.000 0.895 50 K CB 1.488 33.895 32.500 -0.155 0.000 1.060 50 K HN 0.627 nan 8.250 nan 0.000 0.448 51 L N 1.758 122.948 121.223 -0.054 0.000 2.329 51 L HA 0.546 4.905 4.340 0.032 0.000 0.279 51 L C -0.445 176.459 176.870 0.056 0.000 1.014 51 L CA -1.217 53.566 54.840 -0.094 0.000 0.814 51 L CB 1.724 43.531 42.059 -0.419 0.000 1.257 51 L HN 0.088 nan 8.230 nan 0.000 0.424 52 V N 3.590 123.522 119.914 0.031 0.000 2.525 52 V HA 0.368 4.508 4.120 0.032 0.000 0.299 52 V C -0.153 176.027 176.094 0.143 0.000 1.034 52 V CA -0.374 61.961 62.300 0.058 0.000 0.863 52 V CB 2.064 33.720 31.823 -0.279 0.000 0.999 52 V HN 0.785 nan 8.190 nan 0.000 0.423 53 M N 5.644 125.305 119.600 0.102 0.000 2.180 53 M HA 0.636 5.136 4.480 0.032 0.000 0.358 53 M C -1.106 175.205 176.300 0.019 0.000 1.233 53 M CA -0.304 54.955 55.300 -0.068 0.000 1.114 53 M CB 0.989 33.336 32.600 -0.421 0.000 1.594 53 M HN 0.742 nan 8.290 nan 0.000 0.467 54 I N 4.057 124.654 120.570 0.044 0.000 2.512 54 I HA 0.460 4.650 4.170 0.032 0.000 0.287 54 I C -1.425 174.712 176.117 0.033 0.000 1.069 54 I CA 0.046 61.377 61.300 0.051 0.000 1.056 54 I CB 2.109 40.159 38.000 0.083 0.000 1.229 54 I HN 0.712 nan 8.210 nan 0.000 0.429 55 T N 5.136 119.700 114.554 0.017 0.000 2.993 55 T HA 0.447 4.816 4.350 0.032 0.000 0.312 55 T C -1.247 173.455 174.700 0.003 0.000 1.115 55 T CA -0.668 61.446 62.100 0.023 0.000 1.027 55 T CB 1.000 69.896 68.868 0.047 0.000 1.116 55 T HN 0.553 nan 8.240 nan 0.000 0.464 56 N N 4.348 123.058 118.700 0.017 0.000 2.414 56 N HA 0.288 5.048 4.740 0.032 0.000 0.256 56 N C -0.565 174.963 175.510 0.030 0.000 1.029 56 N CA -0.297 52.758 53.050 0.007 0.000 0.948 56 N CB 1.178 39.671 38.487 0.010 0.000 1.102 56 N HN 0.518 nan 8.380 nan 0.000 0.496 57 Q N 1.559 121.355 119.800 -0.006 0.000 2.626 57 Q HA 0.175 4.534 4.340 0.032 0.000 0.239 57 Q C -0.987 175.065 176.000 0.086 0.000 1.101 57 Q CA -0.646 55.198 55.803 0.068 0.000 0.918 57 Q CB 0.504 29.187 28.738 -0.091 0.000 1.151 57 Q HN 0.389 nan 8.270 nan 0.000 0.531 58 D N 1.177 121.647 120.400 0.117 0.000 2.570 58 D HA 0.100 4.759 4.640 0.032 0.000 0.243 58 D C 1.300 177.686 176.300 0.143 0.000 1.171 58 D CA 1.341 55.395 54.000 0.090 0.000 0.879 58 D CB 0.249 41.085 40.800 0.060 0.000 1.143 58 D HN 0.763 nan 8.370 nan 0.000 0.511 59 G N 1.945 110.786 108.800 0.068 0.000 2.143 59 G HA2 -0.291 3.688 3.960 0.032 0.000 0.248 59 G HA3 -0.291 3.688 3.960 0.032 0.000 0.248 59 G C 0.241 175.168 174.900 0.045 0.000 0.991 59 G CA -0.019 45.121 45.100 0.067 0.000 0.689 59 G HN 0.548 nan 8.290 nan 0.000 0.522 60 L N 0.326 121.500 121.223 -0.082 0.000 2.499 60 L HA 0.524 4.883 4.340 0.032 0.000 0.273 60 L C 1.490 178.178 176.870 -0.304 0.000 1.195 60 L CA 1.703 56.321 54.840 -0.369 0.000 0.882 60 L CB 0.575 42.238 42.059 -0.659 0.000 1.133 60 L HN 1.626 nan 8.230 nan 0.000 0.483 61 G N 1.896 110.531 108.800 -0.274 0.000 2.141 61 G HA2 -0.239 3.740 3.960 0.032 0.000 0.242 61 G HA3 -0.239 3.740 3.960 0.032 0.000 0.242 61 G C 0.259 175.108 174.900 -0.085 0.000 0.982 61 G CA 0.442 45.436 45.100 -0.177 0.000 0.662 61 G HN 1.136 nan 8.290 nan 0.000 0.527 62 T N -4.002 110.527 114.554 -0.041 0.000 2.905 62 T HA 0.633 5.003 4.350 0.032 0.000 0.283 62 T C 1.046 175.769 174.700 0.039 0.000 1.031 62 T CA 0.528 62.630 62.100 0.003 0.000 1.002 62 T CB 1.770 70.648 68.868 0.016 0.000 1.200 62 T HN 0.097 nan 8.240 nan 0.000 0.560 63 Q N 0.002 119.826 119.800 0.040 0.000 2.234 63 Q HA -0.138 4.221 4.340 0.032 0.000 0.206 63 Q C 2.002 178.047 176.000 0.074 0.000 0.980 63 Q CA 1.755 57.588 55.803 0.049 0.000 0.869 63 Q CB -0.387 28.372 28.738 0.036 0.000 0.912 63 Q HN 0.746 nan 8.270 nan 0.000 0.436 64 S N -0.906 114.847 115.700 0.088 0.000 2.406 64 S HA -0.038 4.451 4.470 0.032 0.000 0.228 64 S C 0.060 174.773 174.600 0.188 0.000 1.020 64 S CA 0.383 58.645 58.200 0.103 0.000 0.965 64 S CB 0.114 63.369 63.200 0.091 0.000 0.798 64 S HN 0.433 nan 8.310 nan 0.000 0.488 65 F N 1.874 121.825 119.950 0.002 0.000 3.020 65 F HA 0.460 4.995 4.527 0.014 0.000 0.389 65 F C -3.120 172.679 175.800 -0.001 0.000 1.265 65 F CA -3.020 54.984 58.000 0.008 0.000 1.195 65 F CB 0.470 39.471 39.000 0.001 0.000 2.250 65 F HN -0.097 nan 8.300 nan 0.000 0.627 66 P HA 0.012 nan 4.420 nan 0.000 0.265 66 P C 0.799 178.058 177.300 -0.068 0.000 1.187 66 P CA 0.498 63.620 63.100 0.036 0.000 0.766 66 P CB 0.846 32.587 31.700 0.069 0.000 0.820 67 Q N 4.142 123.872 119.800 -0.116 0.000 2.112 67 Q HA -0.244 4.115 4.340 0.032 0.000 0.206 67 Q C 1.949 177.940 176.000 -0.014 0.000 0.987 67 Q CA 2.627 58.348 55.803 -0.136 0.000 0.858 67 Q CB -1.162 27.509 28.738 -0.111 0.000 0.905 67 Q HN 0.527 nan 8.270 nan 0.000 0.420 68 A N 0.100 122.927 122.820 0.012 0.000 1.972 68 A HA -0.197 4.142 4.320 0.032 0.000 0.219 68 A C 1.719 179.331 177.584 0.047 0.000 1.169 68 A CA 1.827 53.887 52.037 0.039 0.000 0.635 68 A CB -0.657 18.367 19.000 0.040 0.000 0.810 68 A HN 0.473 nan 8.150 nan 0.000 0.446 69 D N -1.378 119.069 120.400 0.077 0.000 2.149 69 D HA -0.075 4.585 4.640 0.032 0.000 0.201 69 D C 1.530 177.913 176.300 0.139 0.000 0.972 69 D CA 1.052 55.123 54.000 0.118 0.000 0.835 69 D CB -0.349 40.597 40.800 0.244 0.000 0.966 69 D HN 0.529 nan 8.370 nan 0.000 0.476 70 F N 1.357 121.273 119.950 -0.057 0.000 2.206 70 F HA -0.099 4.441 4.527 0.022 0.000 0.298 70 F C 1.657 177.411 175.800 -0.077 0.000 1.090 70 F CA 1.035 58.962 58.000 -0.121 0.000 1.323 70 F CB 0.132 38.793 39.000 -0.565 0.000 1.028 70 F HN -0.240 nan 8.300 nan 0.000 0.492 71 D N 0.441 120.856 120.400 0.025 0.000 2.117 71 D HA -0.110 4.549 4.640 0.032 0.000 0.197 71 D C 2.454 178.702 176.300 -0.085 0.000 0.987 71 D CA 1.461 55.467 54.000 0.009 0.000 0.829 71 D CB -1.018 39.834 40.800 0.086 0.000 0.961 71 D HN 0.446 nan 8.370 nan 0.000 0.460 72 G N 1.575 110.287 108.800 -0.147 0.000 2.511 72 G HA2 -0.209 3.770 3.960 0.032 0.000 0.216 72 G HA3 -0.209 3.770 3.960 0.032 0.000 0.216 72 G C -0.762 173.942 174.900 -0.328 0.000 1.218 72 G CA 0.815 45.800 45.100 -0.191 0.000 0.788 72 G HN 0.289 nan 8.290 nan 0.000 0.560 73 P HA -0.100 nan 4.420 nan 0.000 0.215 73 P C 1.405 178.588 177.300 -0.194 0.000 1.153 73 P CA 1.552 64.425 63.100 -0.377 0.000 0.853 73 P CB -0.140 31.334 31.700 -0.378 0.000 0.788 74 H N -0.353 118.449 119.070 -0.446 0.000 2.321 74 H HA -0.085 4.490 4.556 0.032 0.000 0.300 74 H C 1.748 176.977 175.328 -0.165 0.000 1.087 74 H CA 1.890 57.672 56.048 -0.443 0.000 1.319 74 H CB -0.527 28.662 29.762 -0.955 0.000 1.379 74 H HN -0.058 nan 8.280 nan 0.000 0.501 75 N N 0.121 118.755 118.700 -0.110 0.000 2.166 75 N HA -0.123 4.637 4.740 0.032 0.000 0.186 75 N C 1.944 177.447 175.510 -0.013 0.000 1.019 75 N CA 0.986 54.010 53.050 -0.042 0.000 0.856 75 N CB -0.414 38.106 38.487 0.056 0.000 0.993 75 N HN 0.333 nan 8.380 nan 0.000 0.426 76 L N 0.970 122.224 121.223 0.052 0.000 2.056 76 L HA 0.039 4.398 4.340 0.032 0.000 0.207 76 L C 2.172 179.078 176.870 0.060 0.000 1.078 76 L CA 1.377 56.275 54.840 0.096 0.000 0.749 76 L CB -0.709 41.491 42.059 0.236 0.000 0.901 76 L HN 0.151 nan 8.230 nan 0.000 0.433 77 M N -1.553 118.069 119.600 0.037 0.000 2.108 77 M HA -0.267 4.232 4.480 0.032 0.000 0.261 77 M C 2.047 178.408 176.300 0.101 0.000 1.066 77 M CA 1.878 57.230 55.300 0.085 0.000 1.107 77 M CB -0.055 32.508 32.600 -0.062 0.000 1.356 77 M HN 0.300 nan 8.290 nan 0.000 0.406 78 M N -0.047 119.534 119.600 -0.030 0.000 2.117 78 M HA -0.207 4.292 4.480 0.032 0.000 0.262 78 M C 2.143 178.522 176.300 0.131 0.000 1.065 78 M CA 1.565 56.909 55.300 0.072 0.000 1.114 78 M CB -1.776 30.777 32.600 -0.078 0.000 1.361 78 M HN 0.423 nan 8.290 nan 0.000 0.408 79 Q N 0.960 120.799 119.800 0.063 0.000 2.061 79 Q HA -0.154 4.206 4.340 0.032 0.000 0.204 79 Q C 2.016 178.040 176.000 0.041 0.000 0.984 79 Q CA 1.775 57.607 55.803 0.049 0.000 0.846 79 Q CB -0.439 28.312 28.738 0.021 0.000 0.902 79 Q HN 0.564 nan 8.270 nan 0.000 0.421 80 I N -0.091 120.483 120.570 0.007 0.000 2.142 80 I HA -0.274 3.916 4.170 0.032 0.000 0.240 80 I C 2.172 178.284 176.117 -0.009 0.000 1.078 80 I CA 1.026 62.268 61.300 -0.098 0.000 1.343 80 I CB -0.463 37.351 38.000 -0.310 0.000 1.046 80 I HN 0.069 nan 8.210 nan 0.000 0.405 81 F N 1.081 121.139 119.950 0.180 0.000 2.065 81 F HA -0.277 4.268 4.527 0.031 0.000 0.298 81 F C 2.797 178.643 175.800 0.076 0.000 1.112 81 F CA 1.974 60.074 58.000 0.167 0.000 1.212 81 F CB -1.495 37.664 39.000 0.266 0.000 0.975 81 F HN 0.014 nan 8.300 nan 0.000 0.476 82 T N -0.477 114.243 114.554 0.277 0.000 2.708 82 T HA -0.199 4.170 4.350 0.032 0.000 0.266 82 T C 2.270 177.022 174.700 0.086 0.000 1.037 82 T CA 1.867 64.058 62.100 0.152 0.000 1.146 82 T CB -0.686 68.260 68.868 0.129 0.000 0.865 82 T HN 0.410 nan 8.240 nan 0.000 0.435 83 S N 1.419 117.156 115.700 0.063 0.000 2.419 83 S HA -0.130 4.359 4.470 0.032 0.000 0.235 83 S C 1.779 176.387 174.600 0.014 0.000 1.019 83 S CA 0.735 58.948 58.200 0.022 0.000 0.982 83 S CB -0.336 62.861 63.200 -0.004 0.000 0.789 83 S HN 0.330 nan 8.310 nan 0.000 0.490 84 Q N 0.572 120.390 119.800 0.030 0.000 2.360 84 Q HA 0.326 4.685 4.340 0.032 0.000 0.202 84 Q C 1.467 177.484 176.000 0.029 0.000 0.915 84 Q CA 0.666 56.481 55.803 0.019 0.000 0.943 84 Q CB 0.091 28.835 28.738 0.009 0.000 1.064 84 Q HN 0.809 nan 8.270 nan 0.000 0.511 85 G N -0.110 108.711 108.800 0.035 0.000 2.176 85 G HA2 -0.230 3.750 3.960 0.032 0.000 0.232 85 G HA3 -0.230 3.750 3.960 0.032 0.000 0.232 85 G C 0.067 174.957 174.900 -0.015 0.000 0.986 85 G CA 0.100 45.206 45.100 0.009 0.000 0.643 85 G HN 0.207 nan 8.290 nan 0.000 0.522 86 V N 2.373 122.294 119.914 0.011 0.000 2.432 86 V HA 0.510 4.649 4.120 0.032 0.000 0.271 86 V C 0.133 176.124 176.094 -0.172 0.000 1.046 86 V CA -0.109 62.121 62.300 -0.115 0.000 0.945 86 V CB 1.533 33.319 31.823 -0.062 0.000 0.992 86 V HN 0.360 nan 8.190 nan 0.000 0.471 87 Q N 4.212 123.828 119.800 -0.308 0.000 2.340 87 Q HA 0.514 4.874 4.340 0.032 0.000 0.268 87 Q C -1.295 174.464 176.000 -0.402 0.000 1.031 87 Q CA -0.367 55.310 55.803 -0.210 0.000 0.804 87 Q CB 2.627 31.312 28.738 -0.089 0.000 1.286 87 Q HN 0.612 nan 8.270 nan 0.000 0.448 88 F N 1.442 121.362 119.950 -0.049 0.000 2.415 88 F HA 0.175 4.723 4.527 0.035 0.000 0.348 88 F C 1.251 177.063 175.800 0.020 0.000 1.119 88 F CA -0.540 57.435 58.000 -0.041 0.000 1.069 88 F CB 1.135 40.098 39.000 -0.062 0.000 1.124 88 F HN 0.432 nan 8.300 nan 0.000 0.472 89 D N 1.272 121.785 120.400 0.188 0.000 2.123 89 D HA -0.105 4.554 4.640 0.032 0.000 0.196 89 D C 0.161 176.579 176.300 0.196 0.000 0.992 89 D CA 1.667 55.778 54.000 0.184 0.000 0.833 89 D CB 0.232 41.172 40.800 0.234 0.000 0.954 89 D HN 0.582 nan 8.370 nan 0.000 0.455 90 E N -1.109 119.222 120.200 0.218 0.000 2.390 90 E HA 0.428 4.797 4.350 0.032 0.000 0.277 90 E C -1.384 175.306 176.600 0.151 0.000 0.939 90 E CA -0.636 55.874 56.400 0.184 0.000 0.769 90 E CB 3.279 33.105 29.700 0.211 0.000 1.251 90 E HN -0.313 nan 8.360 nan 0.000 0.450 91 V N 3.122 123.100 119.914 0.106 0.000 2.326 91 V HA 0.325 4.464 4.120 0.032 0.000 0.281 91 V C -0.479 175.642 176.094 0.046 0.000 1.015 91 V CA -0.559 61.772 62.300 0.052 0.000 0.823 91 V CB 0.643 32.513 31.823 0.078 0.000 1.009 91 V HN 0.441 nan 8.190 nan 0.000 0.436 92 L N 6.506 127.754 121.223 0.042 0.000 2.272 92 L HA 0.635 4.995 4.340 0.032 0.000 0.289 92 L C -0.543 176.320 176.870 -0.011 0.000 1.032 92 L CA -0.241 54.618 54.840 0.033 0.000 0.810 92 L CB 1.340 43.443 42.059 0.073 0.000 1.205 92 L HN 0.464 nan 8.230 nan 0.000 0.422 93 I N 2.824 123.362 120.570 -0.053 0.000 2.436 93 I HA 0.255 4.445 4.170 0.032 0.000 0.289 93 I C -0.458 175.590 176.117 -0.115 0.000 1.010 93 I CA -0.472 60.760 61.300 -0.113 0.000 1.098 93 I CB 2.306 40.172 38.000 -0.223 0.000 1.266 93 I HN 0.592 nan 8.210 nan 0.000 0.434 94 C N 8.930 128.171 119.300 -0.097 0.000 2.239 94 C HA 0.493 4.973 4.460 0.032 0.000 0.325 94 C C -1.345 173.529 174.990 -0.193 0.000 1.231 94 C CA -1.564 57.397 59.018 -0.094 0.000 1.652 94 C CB 0.397 28.142 27.740 0.009 0.000 2.284 94 C HN 0.627 nan 8.230 nan 0.000 0.499 95 P HA 0.114 nan 4.420 nan 0.000 0.257 95 P C -0.208 176.881 177.300 -0.350 0.000 1.281 95 P CA 0.371 63.226 63.100 -0.408 0.000 0.826 95 P CB -0.142 31.262 31.700 -0.492 0.000 1.237 96 H N -0.208 118.829 119.070 -0.056 0.000 2.505 96 H HA 0.303 4.880 4.556 0.034 0.000 0.351 96 H C 0.721 176.038 175.328 -0.019 0.000 1.151 96 H CA -0.641 55.385 56.048 -0.036 0.000 1.339 96 H CB 0.572 30.312 29.762 -0.035 0.000 1.483 96 H HN -0.093 nan 8.280 nan 0.000 0.558 97 L N 3.460 124.757 121.223 0.124 0.000 2.417 97 L HA 0.071 4.431 4.340 0.032 0.000 0.268 97 L C -1.239 175.661 176.870 0.051 0.000 1.158 97 L CA -1.669 53.211 54.840 0.066 0.000 0.819 97 L CB 0.730 42.819 42.059 0.050 0.000 1.112 97 L HN 0.560 nan 8.230 nan 0.000 0.458 98 P HA -0.233 nan 4.420 nan 0.000 0.216 98 P C 1.218 178.515 177.300 -0.004 0.000 1.154 98 P CA 1.572 64.673 63.100 0.001 0.000 0.865 98 P CB 0.165 31.856 31.700 -0.015 0.000 0.789 99 A N -0.444 122.376 122.820 -0.001 0.000 2.125 99 A HA -0.209 4.131 4.320 0.032 0.000 0.219 99 A C 1.808 179.385 177.584 -0.012 0.000 1.156 99 A CA 1.783 53.816 52.037 -0.006 0.000 0.671 99 A CB -1.248 17.752 19.000 -0.000 0.000 0.794 99 A HN 0.114 nan 8.150 nan 0.000 0.459 100 D N -0.060 120.336 120.400 -0.007 0.000 2.219 100 D HA -0.065 4.594 4.640 0.032 0.000 0.205 100 D C 0.220 176.472 176.300 -0.079 0.000 0.970 100 D CA 0.783 54.761 54.000 -0.036 0.000 0.851 100 D CB -0.368 40.417 40.800 -0.025 0.000 0.943 100 D HN 0.633 nan 8.370 nan 0.000 0.488 101 E N 0.240 120.402 120.200 -0.063 0.000 2.210 101 E HA -0.217 4.152 4.350 0.032 0.000 0.201 101 E C 0.461 176.992 176.600 -0.114 0.000 1.339 101 E CA -0.048 56.310 56.400 -0.070 0.000 0.699 101 E CB -1.873 27.796 29.700 -0.052 0.000 1.126 101 E HN 0.489 nan 8.360 nan 0.000 0.355 102 C N -1.669 117.529 119.300 -0.169 0.000 2.574 102 C HA 0.297 4.776 4.460 0.032 0.000 0.335 102 C C 1.520 176.427 174.990 -0.139 0.000 1.493 102 C CA -0.232 58.627 59.018 -0.265 0.000 2.217 102 C CB 0.873 28.275 27.740 -0.564 0.000 2.056 102 C HN 0.317 nan 8.230 nan 0.000 0.607 103 D N -0.804 119.523 120.400 -0.122 0.000 2.354 103 D HA 0.075 4.735 4.640 0.032 0.000 0.209 103 D C 1.658 177.943 176.300 -0.025 0.000 1.015 103 D CA 0.788 54.753 54.000 -0.059 0.000 0.867 103 D CB -0.098 40.673 40.800 -0.049 0.000 0.933 103 D HN 0.840 nan 8.370 nan 0.000 0.520 104 C N -0.634 118.666 119.300 0.001 0.000 3.183 104 C HA 0.396 4.875 4.460 0.032 0.000 0.285 104 C C 1.108 176.119 174.990 0.035 0.000 1.313 104 C CA -0.943 58.095 59.018 0.033 0.000 1.711 104 C CB -0.935 26.848 27.740 0.072 0.000 2.135 104 C HN -0.089 nan 8.230 nan 0.000 0.651 105 R N 2.808 123.328 120.500 0.033 0.000 2.370 105 R HA 0.232 4.592 4.340 0.032 0.000 0.309 105 R C -0.150 176.151 176.300 0.001 0.000 1.059 105 R CA 0.056 56.171 56.100 0.025 0.000 0.981 105 R CB 0.453 30.768 30.300 0.025 0.000 0.972 105 R HN 0.475 nan 8.270 nan 0.000 0.437 106 K N 5.728 126.127 120.400 -0.002 0.000 2.524 106 K HA -0.010 4.329 4.320 0.032 0.000 0.279 106 K C -1.674 174.917 176.600 -0.014 0.000 0.993 106 K CA -0.846 55.434 56.287 -0.012 0.000 1.030 106 K CB 0.599 33.095 32.500 -0.007 0.000 0.891 106 K HN 0.520 nan 8.250 nan 0.000 0.488 107 P HA 0.058 nan 4.420 nan 0.000 0.258 107 P C -0.730 176.550 177.300 -0.033 0.000 1.416 107 P CA 0.027 63.111 63.100 -0.026 0.000 0.927 107 P CB 0.337 32.022 31.700 -0.025 0.000 1.444 108 K N 0.448 120.831 120.400 -0.028 0.000 2.380 108 K HA 0.087 4.427 4.320 0.032 0.000 0.267 108 K C 1.240 177.817 176.600 -0.038 0.000 0.990 108 K CA 0.068 56.337 56.287 -0.031 0.000 0.946 108 K CB 0.949 33.434 32.500 -0.025 0.000 0.937 108 K HN -0.127 nan 8.250 nan 0.000 0.491 109 V N -0.509 119.380 119.914 -0.041 0.000 3.542 109 V HA 0.044 4.183 4.120 0.032 0.000 0.296 109 V C 1.733 177.807 176.094 -0.035 0.000 1.364 109 V CA 0.170 62.437 62.300 -0.054 0.000 1.118 109 V CB -0.136 31.648 31.823 -0.065 0.000 0.972 109 V HN 0.719 nan 8.190 nan 0.000 0.430 110 K N 1.072 121.460 120.400 -0.020 0.000 2.020 110 K HA -0.160 4.179 4.320 0.032 0.000 0.212 110 K C 1.936 178.540 176.600 0.008 0.000 1.050 110 K CA 2.401 58.684 56.287 -0.007 0.000 0.929 110 K CB -0.380 32.117 32.500 -0.004 0.000 0.714 110 K HN 0.603 nan 8.250 nan 0.000 0.443 111 L N 0.910 122.140 121.223 0.013 0.000 2.189 111 L HA -0.163 4.197 4.340 0.032 0.000 0.214 111 L C 1.926 178.845 176.870 0.081 0.000 1.097 111 L CA 1.014 55.876 54.840 0.038 0.000 0.764 111 L CB -0.273 41.805 42.059 0.032 0.000 0.900 111 L HN 0.140 nan 8.230 nan 0.000 0.436 112 V N -6.120 113.826 119.914 0.054 0.000 3.214 112 V HA 0.197 4.336 4.120 0.032 0.000 0.330 112 V C 1.760 177.934 176.094 0.133 0.000 1.403 112 V CA -0.181 62.201 62.300 0.138 0.000 1.143 112 V CB 0.192 31.930 31.823 -0.143 0.000 1.098 112 V HN 0.142 nan 8.190 nan 0.000 0.463 113 E N 1.927 122.158 120.200 0.052 0.000 2.130 113 E HA -0.233 4.137 4.350 0.032 0.000 0.196 113 E C 2.202 178.801 176.600 -0.002 0.000 0.998 113 E CA 1.501 57.909 56.400 0.014 0.000 0.806 113 E CB -0.225 29.473 29.700 -0.003 0.000 0.738 113 E HN 0.669 nan 8.360 nan 0.000 0.459 114 R N 0.577 121.049 120.500 -0.047 0.000 2.105 114 R HA -0.183 4.177 4.340 0.032 0.000 0.239 114 R C 1.846 178.014 176.300 -0.220 0.000 1.135 114 R CA 1.299 57.296 56.100 -0.172 0.000 0.967 114 R CB -0.489 29.639 30.300 -0.286 0.000 0.861 114 R HN 0.276 nan 8.270 nan 0.000 0.442 115 Y N 0.475 120.756 120.300 -0.032 0.000 2.439 115 Y HA 0.061 4.630 4.550 0.032 0.000 0.292 115 Y C 1.362 177.258 175.900 -0.008 0.000 1.130 115 Y CA 0.260 58.344 58.100 -0.026 0.000 1.254 115 Y CB 0.057 38.500 38.460 -0.029 0.000 1.000 115 Y HN -0.055 nan 8.280 nan 0.000 0.554 122 D N 4.235 124.737 120.400 0.171 0.000 2.416 122 D HA 0.234 4.893 4.640 0.032 0.000 0.240 122 D C 0.828 177.193 176.300 0.109 0.000 1.250 122 D CA 0.230 54.289 54.000 0.099 0.000 0.967 122 D CB 0.620 41.447 40.800 0.045 0.000 1.059 122 D HN 0.648 nan 8.370 nan 0.000 0.512 123 R N 2.497 123.051 120.500 0.090 0.000 2.120 123 R HA -0.127 4.232 4.340 0.032 0.000 0.234 123 R C 1.812 178.111 176.300 -0.002 0.000 1.123 123 R CA 1.279 57.415 56.100 0.060 0.000 0.975 123 R CB -0.132 30.193 30.300 0.042 0.000 0.866 123 R HN 0.428 nan 8.270 nan 0.000 0.446 124 A N 1.201 124.021 122.820 0.000 0.000 2.067 124 A HA -0.086 4.254 4.320 0.032 0.000 0.219 124 A C 1.265 178.821 177.584 -0.046 0.000 1.158 124 A CA 1.104 53.126 52.037 -0.025 0.000 0.661 124 A CB -0.016 18.986 19.000 0.003 0.000 0.801 124 A HN 0.266 nan 8.150 nan 0.000 0.452 125 N N -0.534 118.169 118.700 0.004 0.000 2.197 125 N HA 0.136 4.895 4.740 0.032 0.000 0.228 125 N C -0.684 174.955 175.510 0.216 0.000 1.212 125 N CA 0.097 53.214 53.050 0.112 0.000 0.883 125 N CB 0.848 39.415 38.487 0.132 0.000 1.107 125 N HN 0.183 nan 8.380 nan 0.000 0.519 126 S N 0.181 115.906 115.700 0.042 0.000 2.608 126 S HA 0.617 5.106 4.470 0.032 0.000 0.291 126 S C -0.910 173.658 174.600 -0.054 0.000 1.146 126 S CA -0.301 58.025 58.200 0.210 0.000 1.043 126 S CB 1.203 64.604 63.200 0.336 0.000 1.037 126 S HN 0.122 nan 8.310 nan 0.000 0.520 127 Y N -0.301 120.156 120.300 0.261 0.000 2.534 127 Y HA 0.463 5.032 4.550 0.032 0.000 0.345 127 Y C -0.495 175.566 175.900 0.267 0.000 1.031 127 Y CA -1.160 57.055 58.100 0.192 0.000 1.022 127 Y CB 1.272 39.787 38.460 0.092 0.000 1.292 127 Y HN 0.289 nan 8.280 nan 0.000 0.459 128 V N 4.426 124.541 119.914 0.334 0.000 2.407 128 V HA 0.370 4.510 4.120 0.032 0.000 0.278 128 V C -0.206 176.012 176.094 0.207 0.000 1.037 128 V CA -0.518 61.941 62.300 0.265 0.000 0.900 128 V CB 0.994 32.900 31.823 0.138 0.000 0.983 128 V HN 0.522 nan 8.190 nan 0.000 0.459 129 I N 4.390 125.064 120.570 0.172 0.000 2.382 129 I HA 0.787 4.977 4.170 0.032 0.000 0.286 129 I C 0.550 176.714 176.117 0.078 0.000 1.002 129 I CA 0.011 61.363 61.300 0.087 0.000 1.135 129 I CB 1.653 39.676 38.000 0.039 0.000 1.288 129 I HN 0.777 nan 8.210 nan 0.000 0.448 130 G N 3.936 112.776 108.800 0.066 0.000 2.623 130 G HA2 0.247 4.226 3.960 0.032 0.000 0.290 130 G HA3 0.247 4.226 3.960 0.032 0.000 0.290 130 G C -0.488 174.470 174.900 0.097 0.000 1.437 130 G CA -0.440 44.704 45.100 0.073 0.000 0.798 130 G HN 0.596 nan 8.290 nan 0.000 0.488 131 D N -1.004 119.464 120.400 0.114 0.000 2.349 131 D HA 0.075 4.735 4.640 0.032 0.000 0.214 131 D C 0.634 176.977 176.300 0.073 0.000 1.063 131 D CA 0.087 54.167 54.000 0.134 0.000 0.847 131 D CB 0.826 41.748 40.800 0.204 0.000 0.933 131 D HN 0.256 nan 8.370 nan 0.000 0.513 132 R N -0.303 120.229 120.500 0.053 0.000 2.832 132 R HA 0.613 4.973 4.340 0.032 0.000 0.271 132 R C 0.836 177.147 176.300 0.018 0.000 0.996 132 R CA -0.296 55.821 56.100 0.030 0.000 0.977 132 R CB 1.692 32.004 30.300 0.019 0.000 1.168 132 R HN -0.073 nan 8.270 nan 0.000 0.482 133 A N 0.652 123.476 122.820 0.007 0.000 1.948 133 A HA -0.202 4.137 4.320 0.032 0.000 0.220 133 A C 1.913 179.498 177.584 0.001 0.000 1.177 133 A CA 2.361 54.400 52.037 0.002 0.000 0.636 133 A CB -0.940 18.058 19.000 -0.004 0.000 0.815 133 A HN 0.908 nan 8.150 nan 0.000 0.449 134 T N -2.050 112.502 114.554 -0.003 0.000 2.881 134 T HA -0.142 4.227 4.350 0.032 0.000 0.270 134 T C 1.273 175.973 174.700 0.001 0.000 1.068 134 T CA 1.387 63.483 62.100 -0.006 0.000 1.131 134 T CB -0.406 68.455 68.868 -0.011 0.000 0.871 134 T HN 0.472 nan 8.240 nan 0.000 0.479 135 D N 1.376 121.784 120.400 0.013 0.000 2.149 135 D HA 0.002 4.661 4.640 0.032 0.000 0.201 135 D C 2.114 178.428 176.300 0.022 0.000 0.972 135 D CA 0.691 54.705 54.000 0.023 0.000 0.835 135 D CB -0.069 40.756 40.800 0.042 0.000 0.966 135 D HN 0.330 nan 8.370 nan 0.000 0.476 136 I N 0.981 121.563 120.570 0.020 0.000 2.252 136 I HA -0.200 3.990 4.170 0.032 0.000 0.245 136 I C 2.451 178.570 176.117 0.005 0.000 1.102 136 I CA 0.945 62.256 61.300 0.019 0.000 1.385 136 I CB -1.012 36.998 38.000 0.016 0.000 1.064 136 I HN -0.018 nan 8.210 nan 0.000 0.414 137 Q N 1.148 120.947 119.800 -0.003 0.000 2.124 137 Q HA -0.187 4.172 4.340 0.032 0.000 0.202 137 Q C 2.130 178.116 176.000 -0.022 0.000 0.977 137 Q CA 1.380 57.176 55.803 -0.012 0.000 0.850 137 Q CB -0.501 28.229 28.738 -0.014 0.000 0.901 137 Q HN 0.400 nan 8.270 nan 0.000 0.429 138 L N 0.132 121.340 121.223 -0.025 0.000 2.042 138 L HA -0.120 4.239 4.340 0.032 0.000 0.210 138 L C 2.066 178.899 176.870 -0.062 0.000 1.076 138 L CA 2.318 57.130 54.840 -0.047 0.000 0.749 138 L CB -1.136 40.894 42.059 -0.048 0.000 0.893 138 L HN 0.246 nan 8.230 nan 0.000 0.432 139 A N -0.797 122.002 122.820 -0.034 0.000 1.883 139 A HA -0.309 4.030 4.320 0.032 0.000 0.217 139 A C 2.340 179.901 177.584 -0.038 0.000 1.186 139 A CA 1.992 54.011 52.037 -0.030 0.000 0.624 139 A CB -0.846 18.162 19.000 0.013 0.000 0.822 139 A HN 0.648 nan 8.150 nan 0.000 0.444 140 E N -0.167 120.017 120.200 -0.027 0.000 2.051 140 E HA -0.244 4.125 4.350 0.032 0.000 0.192 140 E C 1.674 178.254 176.600 -0.034 0.000 0.991 140 E CA 1.469 57.854 56.400 -0.025 0.000 0.799 140 E CB -0.169 29.520 29.700 -0.018 0.000 0.748 140 E HN 0.587 nan 8.360 nan 0.000 0.449 141 N N 0.139 118.814 118.700 -0.041 0.000 2.223 141 N HA -0.135 4.624 4.740 0.032 0.000 0.185 141 N C 1.630 177.105 175.510 -0.058 0.000 1.016 141 N CA 1.270 54.293 53.050 -0.046 0.000 0.863 141 N CB -0.167 38.292 38.487 -0.047 0.000 0.983 141 N HN 0.330 nan 8.380 nan 0.000 0.429 142 M N -0.771 118.780 119.600 -0.082 0.000 2.558 142 M HA 0.141 4.640 4.480 0.032 0.000 0.255 142 M C 0.798 177.059 176.300 -0.065 0.000 1.113 142 M CA 0.406 55.644 55.300 -0.103 0.000 1.097 142 M CB 0.178 32.662 32.600 -0.193 0.000 1.426 142 M HN 0.186 nan 8.290 nan 0.000 0.488 143 G N 2.829 111.601 108.800 -0.048 0.000 2.221 143 G HA2 -0.240 3.739 3.960 0.032 0.000 0.265 143 G HA3 -0.240 3.739 3.960 0.032 0.000 0.265 143 G C 0.018 174.898 174.900 -0.032 0.000 1.041 143 G CA 0.635 45.716 45.100 -0.032 0.000 0.807 143 G HN 0.631 nan 8.290 nan 0.000 0.502 144 I N -4.435 116.109 120.570 -0.044 0.000 3.445 144 I HA 0.666 4.855 4.170 0.032 0.000 0.303 144 I C 0.035 176.103 176.117 -0.083 0.000 1.129 144 I CA -1.806 59.459 61.300 -0.058 0.000 0.989 144 I CB 1.191 39.182 38.000 -0.015 0.000 1.314 144 I HN -0.089 nan 8.210 nan 0.000 0.488 145 N N 0.884 119.472 118.700 -0.186 0.000 2.467 145 N HA 0.413 5.172 4.740 0.032 0.000 0.262 145 N C -0.375 175.152 175.510 0.028 0.000 1.234 145 N CA -0.076 52.876 53.050 -0.163 0.000 0.952 145 N CB 1.321 39.504 38.487 -0.507 0.000 1.158 145 N HN 0.892 nan 8.380 nan 0.000 0.463 146 G N 0.367 109.230 108.800 0.104 0.000 2.513 146 G HA2 0.618 4.598 3.960 0.032 0.000 0.317 146 G HA3 0.618 4.598 3.960 0.032 0.000 0.317 146 G C -0.852 174.146 174.900 0.162 0.000 1.277 146 G CA -0.519 44.663 45.100 0.137 0.000 0.955 146 G HN 0.357 nan 8.290 nan 0.000 0.484 147 L N 1.643 122.952 121.223 0.144 0.000 2.349 147 L HA 0.492 4.851 4.340 0.032 0.000 0.278 147 L C 0.252 177.135 176.870 0.021 0.000 0.996 147 L CA -1.009 53.866 54.840 0.058 0.000 0.825 147 L CB 2.233 44.285 42.059 -0.011 0.000 1.243 147 L HN 0.480 nan 8.230 nan 0.000 0.412 148 R N 2.958 123.457 120.500 -0.001 0.000 2.308 148 R HA 0.130 4.489 4.340 0.032 0.000 0.325 148 R C -0.733 175.538 176.300 -0.049 0.000 1.161 148 R CA -0.362 55.734 56.100 -0.006 0.000 1.022 148 R CB -0.142 30.151 30.300 -0.013 0.000 1.091 148 R HN 0.415 nan 8.270 nan 0.000 0.497 149 Y N 3.328 123.536 120.300 -0.153 0.000 2.717 149 Y HA 0.080 4.650 4.550 0.033 0.000 0.330 149 Y C -0.463 175.347 175.900 -0.150 0.000 1.217 149 Y CA 0.767 58.724 58.100 -0.238 0.000 1.506 149 Y CB 0.536 38.809 38.460 -0.312 0.000 1.268 149 Y HN 0.588 nan 8.280 nan 0.000 0.561 150 D N 6.269 126.101 120.400 -0.946 0.000 2.890 150 D HA 0.140 4.800 4.640 0.032 0.000 0.233 150 D C 0.443 176.233 176.300 -0.851 0.000 1.306 150 D CA -0.577 53.032 54.000 -0.651 0.000 0.929 150 D CB 1.377 41.992 40.800 -0.310 0.000 1.512 150 D HN 0.839 nan 8.370 nan 0.000 0.568 151 R N 2.289 122.434 120.500 -0.592 0.000 2.127 151 R HA -0.176 4.183 4.340 0.032 0.000 0.238 151 R C 0.695 176.881 176.300 -0.189 0.000 1.134 151 R CA 1.710 57.626 56.100 -0.307 0.000 0.975 151 R CB 0.417 30.718 30.300 0.003 0.000 0.865 151 R HN 0.323 nan 8.270 nan 0.000 0.447 152 E N -1.256 118.844 120.200 -0.167 0.000 2.102 152 E HA -0.041 4.329 4.350 0.032 0.000 0.190 152 E C 1.726 178.255 176.600 -0.118 0.000 0.971 152 E CA 1.738 58.077 56.400 -0.102 0.000 0.821 152 E CB 0.303 29.962 29.700 -0.068 0.000 0.777 152 E HN 0.494 nan 8.360 nan 0.000 0.460 153 T N -2.349 112.109 114.554 -0.160 0.000 2.971 153 T HA 0.240 4.609 4.350 0.032 0.000 0.252 153 T C 0.257 174.864 174.700 -0.156 0.000 1.022 153 T CA -0.248 61.774 62.100 -0.130 0.000 0.980 153 T CB 0.410 69.216 68.868 -0.104 0.000 1.044 153 T HN -0.001 nan 8.240 nan 0.000 0.501 154 L N 3.235 124.308 121.223 -0.249 0.000 2.392 154 L HA 0.486 4.845 4.340 0.032 0.000 0.262 154 L C -1.184 175.439 176.870 -0.412 0.000 1.498 154 L CA -0.667 54.020 54.840 -0.254 0.000 0.820 154 L CB 0.724 42.660 42.059 -0.205 0.000 0.990 154 L HN 0.377 nan 8.230 nan 0.000 0.520 155 N N -0.472 118.039 118.700 -0.314 0.000 2.604 155 N HA 0.350 5.110 4.740 0.032 0.000 0.297 155 N C 0.805 176.274 175.510 -0.069 0.000 1.266 155 N CA -0.452 52.410 53.050 -0.313 0.000 0.961 155 N CB 0.065 38.464 38.487 -0.146 0.000 1.166 155 N HN 0.321 nan 8.380 nan 0.000 0.601 156 W N -0.769 120.687 121.300 0.260 0.000 2.335 156 W HA 0.019 4.698 4.660 0.031 0.000 0.311 156 W C -0.787 175.778 176.519 0.077 0.000 1.213 156 W CA 1.091 58.543 57.345 0.178 0.000 1.274 156 W CB -1.338 28.228 29.460 0.176 0.000 1.148 156 W HN 0.505 nan 8.180 nan 0.000 0.498 157 P HA -0.226 nan 4.420 nan 0.000 0.216 157 P C 1.520 178.878 177.300 0.095 0.000 1.150 157 P CA 2.010 65.206 63.100 0.159 0.000 0.837 157 P CB -0.236 31.534 31.700 0.118 0.000 0.786 158 M N -1.827 117.805 119.600 0.054 0.000 2.132 158 M HA -0.115 4.385 4.480 0.032 0.000 0.263 158 M C 2.084 178.379 176.300 -0.009 0.000 1.065 158 M CA 1.730 57.032 55.300 0.004 0.000 1.122 158 M CB -0.735 31.841 32.600 -0.040 0.000 1.365 158 M HN -0.102 nan 8.290 nan 0.000 0.411 159 I N -0.185 120.378 120.570 -0.011 0.000 2.252 159 I HA -0.174 4.015 4.170 0.032 0.000 0.245 159 I C 2.610 178.724 176.117 -0.006 0.000 1.102 159 I CA 1.369 62.639 61.300 -0.050 0.000 1.385 159 I CB -0.939 37.003 38.000 -0.096 0.000 1.064 159 I HN 0.363 nan 8.210 nan 0.000 0.414 160 G N 0.266 109.122 108.800 0.093 0.000 2.418 160 G HA2 -0.294 3.686 3.960 0.032 0.000 0.217 160 G HA3 -0.294 3.686 3.960 0.032 0.000 0.217 160 G C 1.553 176.477 174.900 0.040 0.000 1.158 160 G CA 0.873 46.019 45.100 0.076 0.000 0.771 160 G HN 0.468 nan 8.290 nan 0.000 0.545 161 E N -0.086 120.137 120.200 0.038 0.000 2.047 161 E HA -0.202 4.168 4.350 0.032 0.000 0.191 161 E C 2.380 178.991 176.600 0.017 0.000 0.987 161 E CA 1.209 57.627 56.400 0.029 0.000 0.799 161 E CB -0.267 29.449 29.700 0.026 0.000 0.752 161 E HN 0.596 nan 8.360 nan 0.000 0.449 162 Q N -0.102 119.695 119.800 -0.005 0.000 2.050 162 Q HA -0.168 4.192 4.340 0.032 0.000 0.202 162 Q C 1.886 177.882 176.000 -0.006 0.000 0.980 162 Q CA 1.191 56.985 55.803 -0.014 0.000 0.840 162 Q CB 0.093 28.802 28.738 -0.048 0.000 0.898 162 Q HN 0.269 nan 8.270 nan 0.000 0.424 163 L N 0.601 121.797 121.223 -0.046 0.000 2.591 163 L HA 0.082 4.441 4.340 0.032 0.000 0.228 163 L C 1.058 178.023 176.870 0.159 0.000 1.133 163 L CA 0.683 55.516 54.840 -0.012 0.000 0.880 163 L CB 0.024 41.903 42.059 -0.301 0.000 1.033 163 L HN 0.276 nan 8.230 nan 0.000 0.450 164 T N 0.000 114.617 114.554 0.105 0.000 3.816 164 T HA 0.000 4.369 4.350 0.032 0.000 0.228 164 T CA 0.000 62.169 62.100 0.115 0.000 1.349 164 T CB 0.000 68.926 68.868 0.097 0.000 0.612 164 T HN 0.000 nan 8.240 nan 0.000 0.658