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 2hrm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMKKIDVKIL DPRVGKEFPL PTYATSGSAG LDLRACLNDA VELAPGDTTL DATA SEQUENCE VPTGLAIHIA DPSLAAMMLP RSGLGHKHGI VLGNLVGLID SDYQGQLMIS DATA SEQUENCE VWNRGQDSFT IQPGERIAQM IFVPVVQAEF NLVEDFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 M N 1.963 121.529 119.600 -0.056 0.000 2.537 2 M HA 0.850 5.325 4.480 -0.008 0.000 0.324 2 M C -0.224 176.032 176.300 -0.073 0.000 1.187 2 M CA -0.897 54.360 55.300 -0.073 0.000 0.993 2 M CB 2.104 34.664 32.600 -0.066 0.000 1.666 2 M HN 0.668 nan 8.290 nan 0.000 0.461 3 K N 1.261 121.601 120.400 -0.100 0.000 2.513 3 K HA 0.351 4.666 4.320 -0.008 0.000 0.251 3 K C -1.567 174.958 176.600 -0.125 0.000 0.939 3 K CA -0.562 55.658 56.287 -0.112 0.000 0.793 3 K CB 2.587 34.999 32.500 -0.147 0.000 1.241 3 K HN 0.430 nan 8.250 nan 0.000 0.431 4 K N 2.972 123.316 120.400 -0.093 0.000 2.249 4 K HA 0.452 4.767 4.320 -0.008 0.000 0.280 4 K C 0.200 176.740 176.600 -0.100 0.000 1.033 4 K CA -0.494 55.743 56.287 -0.082 0.000 0.946 4 K CB 0.523 32.993 32.500 -0.051 0.000 1.005 4 K HN 0.380 nan 8.250 nan 0.000 0.469 5 I N 2.594 123.104 120.570 -0.100 0.000 2.447 5 I HA 0.261 4.427 4.170 -0.008 0.000 0.287 5 I C -0.365 175.737 176.117 -0.025 0.000 1.023 5 I CA -1.137 60.111 61.300 -0.086 0.000 1.083 5 I CB 1.773 39.690 38.000 -0.139 0.000 1.245 5 I HN 0.596 nan 8.210 nan 0.000 0.434 6 D N 5.267 125.665 120.400 -0.004 0.000 2.455 6 D HA 0.265 4.900 4.640 -0.008 0.000 0.241 6 D C -0.172 176.165 176.300 0.062 0.000 1.138 6 D CA 0.399 54.420 54.000 0.034 0.000 0.877 6 D CB 1.547 42.383 40.800 0.060 0.000 1.187 6 D HN 0.085 nan 8.370 nan 0.000 0.451 7 V N 2.655 122.600 119.914 0.052 0.000 2.709 7 V HA 0.294 4.410 4.120 -0.008 0.000 0.308 7 V C 0.027 176.148 176.094 0.044 0.000 1.062 7 V CA -0.932 61.403 62.300 0.059 0.000 0.901 7 V CB 2.326 34.182 31.823 0.056 0.000 1.003 7 V HN 0.336 nan 8.190 nan 0.000 0.425 8 K N 4.542 124.966 120.400 0.040 0.000 2.235 8 K HA 0.558 4.874 4.320 -0.008 0.000 0.266 8 K C -0.931 175.687 176.600 0.030 0.000 0.980 8 K CA -0.708 55.594 56.287 0.026 0.000 0.849 8 K CB 1.113 33.619 32.500 0.011 0.000 1.098 8 K HN 0.514 nan 8.250 nan 0.000 0.445 9 I N 7.105 127.691 120.570 0.028 0.000 2.337 9 I HA 0.034 4.200 4.170 -0.008 0.000 0.291 9 I C 1.005 177.139 176.117 0.028 0.000 1.046 9 I CA 0.092 61.411 61.300 0.033 0.000 1.324 9 I CB 0.727 38.745 38.000 0.031 0.000 1.409 9 I HN 0.752 nan 8.210 nan 0.000 0.494 10 L N 3.738 124.982 121.223 0.034 0.000 2.463 10 L HA 0.196 4.531 4.340 -0.008 0.000 0.219 10 L C 0.691 177.582 176.870 0.034 0.000 1.088 10 L CA 0.577 55.435 54.840 0.029 0.000 0.849 10 L CB 0.058 42.134 42.059 0.029 0.000 1.012 10 L HN 0.584 nan 8.230 nan 0.000 0.468 11 D N 0.409 120.839 120.400 0.049 0.000 2.502 11 D HA 0.197 4.833 4.640 -0.008 0.000 0.249 11 D C -2.015 174.305 176.300 0.034 0.000 1.092 11 D CA -1.868 52.163 54.000 0.052 0.000 0.839 11 D CB 2.743 43.601 40.800 0.097 0.000 1.264 11 D HN -0.194 nan 8.370 nan 0.000 0.511 12 P HA -0.005 nan 4.420 nan 0.000 0.230 12 P C 0.951 178.221 177.300 -0.050 0.000 1.158 12 P CA 0.360 63.450 63.100 -0.016 0.000 0.769 12 P CB 0.469 32.155 31.700 -0.022 0.000 0.807 13 R N -0.328 120.120 120.500 -0.086 0.000 2.189 13 R HA 0.052 4.387 4.340 -0.008 0.000 0.218 13 R C 0.606 176.847 176.300 -0.097 0.000 1.074 13 R CA 0.272 56.239 56.100 -0.221 0.000 0.991 13 R CB -0.438 29.532 30.300 -0.550 0.000 0.883 13 R HN 0.075 nan 8.270 nan 0.000 0.457 14 V N 1.045 120.988 119.914 0.049 0.000 2.479 14 V HA 0.203 4.318 4.120 -0.008 0.000 0.281 14 V C 1.256 177.384 176.094 0.058 0.000 1.031 14 V CA 1.009 63.379 62.300 0.116 0.000 1.038 14 V CB 0.772 32.673 31.823 0.129 0.000 0.981 14 V HN 0.706 nan 8.190 nan 0.000 0.478 15 G N 4.175 113.012 108.800 0.062 0.000 2.175 15 G HA2 -0.190 3.766 3.960 -0.008 0.000 0.244 15 G HA3 -0.190 3.766 3.960 -0.008 0.000 0.244 15 G C 0.633 175.541 174.900 0.013 0.000 0.982 15 G CA 0.402 45.522 45.100 0.035 0.000 0.641 15 G HN 0.566 nan 8.290 nan 0.000 0.527 16 K N -0.625 119.771 120.400 -0.007 0.000 4.355 16 K HA 0.326 4.642 4.320 -0.008 0.000 0.265 16 K C 1.645 178.212 176.600 -0.056 0.000 1.289 16 K CA 0.374 56.638 56.287 -0.039 0.000 1.755 16 K CB -0.524 31.935 32.500 -0.067 0.000 2.770 16 K HN 0.032 nan 8.250 nan 0.000 0.626 17 E N 0.828 120.931 120.200 -0.161 0.000 2.153 17 E HA -0.010 4.336 4.350 -0.008 0.000 0.194 17 E C 0.010 176.595 176.600 -0.026 0.000 0.988 17 E CA 1.136 57.415 56.400 -0.202 0.000 0.811 17 E CB -0.077 29.340 29.700 -0.473 0.000 0.746 17 E HN 0.203 nan 8.360 nan 0.000 0.466 18 F N 0.721 120.674 119.950 0.005 0.000 2.311 18 F HA 0.335 4.861 4.527 -0.000 0.000 0.371 18 F C -2.107 173.697 175.800 0.007 0.000 1.083 18 F CA -3.151 54.853 58.000 0.007 0.000 1.113 18 F CB 1.289 40.294 39.000 0.008 0.000 1.349 18 F HN -0.275 nan 8.300 nan 0.000 0.470 19 P HA -0.036 nan 4.420 nan 0.000 0.266 19 P C -0.024 177.326 177.300 0.084 0.000 1.195 19 P CA 0.096 63.255 63.100 0.097 0.000 0.768 19 P CB 0.757 32.499 31.700 0.070 0.000 0.838 20 L N 5.222 126.481 121.223 0.061 0.000 2.506 20 L HA 0.081 4.416 4.340 -0.008 0.000 0.281 20 L C -1.653 175.230 176.870 0.022 0.000 1.228 20 L CA -1.374 53.493 54.840 0.045 0.000 0.850 20 L CB -0.460 41.621 42.059 0.037 0.000 1.110 20 L HN 0.304 nan 8.230 nan 0.000 0.496 21 P HA 0.047 nan 4.420 nan 0.000 0.264 21 P C -0.831 176.426 177.300 -0.072 0.000 1.183 21 P CA 0.023 63.101 63.100 -0.038 0.000 0.763 21 P CB 0.529 32.204 31.700 -0.042 0.000 0.807 22 T N -0.283 114.210 114.554 -0.102 0.000 2.883 22 T HA 0.477 4.822 4.350 -0.008 0.000 0.301 22 T C -0.949 173.651 174.700 -0.167 0.000 1.158 22 T CA -0.810 61.231 62.100 -0.098 0.000 1.007 22 T CB 0.632 69.501 68.868 0.001 0.000 1.186 22 T HN 0.093 nan 8.240 nan 0.000 0.499 23 Y N 1.139 121.465 120.300 0.044 0.000 2.393 23 Y HA 0.485 5.031 4.550 -0.007 0.000 0.338 23 Y C 1.800 177.719 175.900 0.031 0.000 1.029 23 Y CA -0.281 57.844 58.100 0.040 0.000 1.239 23 Y CB 0.861 39.343 38.460 0.038 0.000 1.170 23 Y HN 0.982 nan 8.280 nan 0.000 0.515 24 A N 2.593 125.508 122.820 0.158 0.000 1.908 24 A HA -0.096 4.220 4.320 -0.008 0.000 0.218 24 A C 1.204 178.846 177.584 0.097 0.000 1.181 24 A CA 2.020 54.118 52.037 0.101 0.000 0.627 24 A CB -0.626 18.420 19.000 0.076 0.000 0.818 24 A HN 0.719 nan 8.150 nan 0.000 0.445 25 T N -5.026 109.593 114.554 0.109 0.000 2.864 25 T HA 0.454 4.799 4.350 -0.008 0.000 0.289 25 T C 0.880 175.611 174.700 0.052 0.000 1.082 25 T CA 0.280 62.421 62.100 0.068 0.000 1.009 25 T CB 1.285 70.181 68.868 0.047 0.000 1.234 25 T HN 0.562 nan 8.240 nan 0.000 0.526 26 S N -0.452 115.259 115.700 0.017 0.000 2.442 26 S HA 0.083 4.548 4.470 -0.008 0.000 0.236 26 S C 1.795 176.365 174.600 -0.049 0.000 1.007 26 S CA 1.037 59.224 58.200 -0.022 0.000 0.965 26 S CB -0.980 62.210 63.200 -0.017 0.000 0.773 26 S HN 1.201 nan 8.310 nan 0.000 0.504 27 G N 0.378 109.166 108.800 -0.020 0.000 3.277 27 G HA2 0.366 4.321 3.960 -0.008 0.000 0.243 27 G HA3 0.366 4.321 3.960 -0.008 0.000 0.243 27 G C -0.010 174.887 174.900 -0.005 0.000 1.107 27 G CA -0.363 44.723 45.100 -0.023 0.000 0.771 27 G HN 0.459 nan 8.290 nan 0.000 0.544 28 S N 0.346 116.060 115.700 0.023 0.000 2.549 28 S HA 0.431 4.897 4.470 -0.008 0.000 0.279 28 S C 1.451 176.105 174.600 0.091 0.000 1.321 28 S CA 0.100 58.358 58.200 0.098 0.000 1.054 28 S CB 1.761 65.093 63.200 0.219 0.000 0.899 28 S HN 0.375 nan 8.310 nan 0.000 0.497 29 A N 2.840 125.733 122.820 0.122 0.000 2.021 29 A HA 0.432 4.748 4.320 -0.008 0.000 0.216 29 A C 1.077 178.835 177.584 0.290 0.000 1.163 29 A CA 0.699 52.818 52.037 0.135 0.000 0.676 29 A CB -0.267 18.785 19.000 0.088 0.000 0.818 29 A HN 0.829 nan 8.150 nan 0.000 0.453 30 G N -1.239 107.749 108.800 0.315 0.000 2.574 30 G HA2 0.558 4.514 3.960 -0.008 0.000 0.299 30 G HA3 0.558 4.514 3.960 -0.008 0.000 0.299 30 G C -1.046 173.896 174.900 0.070 0.000 1.298 30 G CA -0.658 44.581 45.100 0.231 0.000 0.952 30 G HN 0.157 nan 8.290 nan 0.000 0.477 31 L N 0.402 121.542 121.223 -0.138 0.000 2.334 31 L HA 0.424 4.759 4.340 -0.008 0.000 0.275 31 L C -0.656 176.142 176.870 -0.120 0.000 1.036 31 L CA -0.819 53.842 54.840 -0.298 0.000 0.807 31 L CB 1.987 43.842 42.059 -0.340 0.000 1.231 31 L HN 0.388 nan 8.230 nan 0.000 0.438 32 D N 2.002 122.346 120.400 -0.093 0.000 2.177 32 D HA 0.518 5.154 4.640 -0.008 0.000 0.247 32 D C -0.699 175.575 176.300 -0.042 0.000 1.063 32 D CA -0.186 53.786 54.000 -0.048 0.000 0.867 32 D CB 1.438 42.224 40.800 -0.024 0.000 1.168 32 D HN 0.197 nan 8.370 nan 0.000 0.445 33 L N 2.664 123.866 121.223 -0.034 0.000 2.307 33 L HA 0.552 4.888 4.340 -0.008 0.000 0.282 33 L C 0.490 177.339 176.870 -0.035 0.000 1.051 33 L CA -0.764 54.058 54.840 -0.029 0.000 0.804 33 L CB 1.139 43.181 42.059 -0.027 0.000 1.197 33 L HN 0.173 nan 8.230 nan 0.000 0.431 34 R N 1.575 122.048 120.500 -0.045 0.000 2.664 34 R HA 0.654 4.989 4.340 -0.008 0.000 0.286 34 R C -0.479 175.729 176.300 -0.152 0.000 0.967 34 R CA -0.840 55.205 56.100 -0.092 0.000 0.933 34 R CB 1.851 32.096 30.300 -0.092 0.000 1.146 34 R HN 0.715 nan 8.270 nan 0.000 0.468 35 A N 1.567 124.262 122.820 -0.209 0.000 2.396 35 A HA 0.105 4.421 4.320 -0.008 0.000 0.279 35 A C -0.084 177.219 177.584 -0.469 0.000 1.165 35 A CA -0.307 51.589 52.037 -0.235 0.000 0.824 35 A CB 0.130 19.027 19.000 -0.172 0.000 1.100 35 A HN 0.819 nan 8.150 nan 0.000 0.516 36 C N 6.117 125.228 119.300 -0.315 0.000 2.116 36 C HA 0.654 5.109 4.460 -0.008 0.000 0.367 36 C C -0.300 174.638 174.990 -0.087 0.000 1.039 36 C CA -0.431 58.420 59.018 -0.278 0.000 1.465 36 C CB -2.589 25.162 27.740 0.017 0.000 1.783 36 C HN 0.701 nan 8.230 nan 0.000 0.470 37 L N 5.441 126.595 121.223 -0.116 0.000 2.354 37 L HA 0.519 4.854 4.340 -0.008 0.000 0.264 37 L C 0.781 177.739 176.870 0.146 0.000 1.008 37 L CA -0.584 54.264 54.840 0.013 0.000 0.819 37 L CB 1.652 43.688 42.059 -0.039 0.000 1.339 37 L HN 0.415 nan 8.230 nan 0.000 0.420 38 N N 0.033 118.800 118.700 0.112 0.000 2.333 38 N HA 0.036 4.772 4.740 -0.008 0.000 0.178 38 N C -0.499 175.062 175.510 0.084 0.000 1.018 38 N CA 0.830 53.947 53.050 0.112 0.000 0.882 38 N CB 0.335 38.865 38.487 0.070 0.000 0.984 38 N HN 0.599 nan 8.380 nan 0.000 0.434 39 D N -0.954 119.478 120.400 0.053 0.000 2.602 39 D HA 0.344 4.980 4.640 -0.008 0.000 0.236 39 D C -0.771 175.534 176.300 0.009 0.000 1.209 39 D CA -0.583 53.435 54.000 0.030 0.000 0.831 39 D CB 2.428 43.240 40.800 0.019 0.000 1.478 39 D HN -0.033 nan 8.370 nan 0.000 0.438 40 A N 0.582 123.398 122.820 -0.007 0.000 2.507 40 A HA 0.364 4.680 4.320 -0.008 0.000 0.235 40 A C -0.087 177.483 177.584 -0.022 0.000 1.070 40 A CA 0.022 52.041 52.037 -0.030 0.000 0.768 40 A CB 0.388 19.357 19.000 -0.052 0.000 1.011 40 A HN 0.278 nan 8.150 nan 0.000 0.502 41 V N 2.283 122.183 119.914 -0.024 0.000 2.444 41 V HA 0.319 4.435 4.120 -0.008 0.000 0.294 41 V C -0.138 175.953 176.094 -0.006 0.000 1.022 41 V CA -0.515 61.782 62.300 -0.004 0.000 0.850 41 V CB 1.430 33.261 31.823 0.013 0.000 0.992 41 V HN 0.994 nan 8.190 nan 0.000 0.426 42 E N 3.710 123.909 120.200 -0.003 0.000 2.229 42 E HA 0.465 4.810 4.350 -0.008 0.000 0.283 42 E C -1.095 175.529 176.600 0.040 0.000 1.030 42 E CA -0.296 56.105 56.400 0.002 0.000 0.836 42 E CB 1.325 31.020 29.700 -0.008 0.000 1.068 42 E HN 0.515 nan 8.360 nan 0.000 0.401 43 L N 4.563 125.832 121.223 0.078 0.000 2.295 43 L HA 0.591 4.927 4.340 -0.008 0.000 0.281 43 L C -0.513 176.413 176.870 0.093 0.000 1.018 43 L CA -0.366 54.533 54.840 0.098 0.000 0.841 43 L CB 0.852 42.992 42.059 0.136 0.000 1.218 43 L HN 0.658 nan 8.230 nan 0.000 0.424 44 A N 6.378 129.240 122.820 0.070 0.000 2.366 44 A HA 0.605 4.921 4.320 -0.008 0.000 0.249 44 A C -2.344 175.275 177.584 0.059 0.000 1.084 44 A CA -1.118 50.954 52.037 0.059 0.000 0.794 44 A CB -0.552 18.477 19.000 0.049 0.000 1.034 44 A HN 0.622 nan 8.150 nan 0.000 0.491 45 P HA 0.209 nan 4.420 nan 0.000 0.262 45 P C 1.018 178.360 177.300 0.070 0.000 1.182 45 P CA 2.004 65.121 63.100 0.028 0.000 0.761 45 P CB 0.496 32.206 31.700 0.016 0.000 0.795 46 G N 1.971 110.836 108.800 0.109 0.000 2.253 46 G HA2 -0.198 3.758 3.960 -0.008 0.000 0.251 46 G HA3 -0.198 3.758 3.960 -0.008 0.000 0.251 46 G C 0.060 175.145 174.900 0.307 0.000 0.998 46 G CA -0.148 45.101 45.100 0.248 0.000 0.621 46 G HN 0.500 nan 8.290 nan 0.000 0.524 47 D N 0.765 121.298 120.400 0.221 0.000 2.312 47 D HA 0.657 5.293 4.640 -0.008 0.000 0.248 47 D C 0.317 176.774 176.300 0.263 0.000 1.086 47 D CA 0.488 54.599 54.000 0.186 0.000 0.948 47 D CB 1.272 42.139 40.800 0.112 0.000 1.162 47 D HN 0.098 nan 8.370 nan 0.000 0.446 48 T N 0.114 114.767 114.554 0.166 0.000 2.876 48 T HA 0.586 4.932 4.350 -0.008 0.000 0.289 48 T C -0.353 174.397 174.700 0.083 0.000 1.014 48 T CA -0.591 61.595 62.100 0.144 0.000 0.986 48 T CB 1.910 70.810 68.868 0.053 0.000 1.021 48 T HN 0.218 nan 8.240 nan 0.000 0.458 49 T N 1.784 116.385 114.554 0.078 0.000 2.903 49 T HA 0.634 4.980 4.350 -0.008 0.000 0.299 49 T C -1.737 172.987 174.700 0.040 0.000 1.093 49 T CA -0.605 61.526 62.100 0.051 0.000 1.002 49 T CB 1.260 70.159 68.868 0.053 0.000 1.127 49 T HN 0.377 nan 8.240 nan 0.000 0.488 50 L N 4.914 126.153 121.223 0.027 0.000 2.265 50 L HA 0.697 5.033 4.340 -0.008 0.000 0.289 50 L C -0.943 175.938 176.870 0.018 0.000 1.033 50 L CA -0.261 54.591 54.840 0.020 0.000 0.814 50 L CB 0.993 43.061 42.059 0.015 0.000 1.203 50 L HN 0.455 nan 8.230 nan 0.000 0.423 51 V N 7.793 127.716 119.914 0.014 0.000 2.370 51 V HA 0.490 4.605 4.120 -0.008 0.000 0.283 51 V C -2.037 174.059 176.094 0.002 0.000 1.023 51 V CA -1.575 60.728 62.300 0.004 0.000 0.857 51 V CB 1.364 33.185 31.823 -0.003 0.000 0.985 51 V HN 0.692 nan 8.190 nan 0.000 0.443 52 P HA 0.235 nan 4.420 nan 0.000 0.274 52 P C 0.728 178.028 177.300 -0.001 0.000 1.231 52 P CA -0.170 62.938 63.100 0.014 0.000 0.790 52 P CB 0.721 32.437 31.700 0.026 0.000 0.951 53 T N -3.135 111.430 114.554 0.018 0.000 3.014 53 T HA 0.270 4.616 4.350 -0.008 0.000 0.250 53 T C 1.304 176.032 174.700 0.047 0.000 1.060 53 T CA 0.608 62.716 62.100 0.014 0.000 1.040 53 T CB -0.843 68.041 68.868 0.026 0.000 0.971 53 T HN 0.649 nan 8.240 nan 0.000 0.497 54 G N 1.476 110.313 108.800 0.062 0.000 2.143 54 G HA2 -0.092 3.864 3.960 -0.008 0.000 0.248 54 G HA3 -0.092 3.864 3.960 -0.008 0.000 0.248 54 G C -0.204 174.738 174.900 0.071 0.000 0.991 54 G CA 0.422 45.571 45.100 0.082 0.000 0.689 54 G HN 1.205 nan 8.290 nan 0.000 0.522 55 L N -3.769 117.492 121.223 0.063 0.000 2.469 55 L HA 1.045 5.380 4.340 -0.008 0.000 0.256 55 L C -0.369 176.538 176.870 0.062 0.000 1.006 55 L CA -0.936 53.939 54.840 0.059 0.000 0.832 55 L CB 1.420 43.517 42.059 0.064 0.000 1.421 55 L HN 1.252 nan 8.230 nan 0.000 0.410 56 A N 1.952 124.803 122.820 0.050 0.000 2.401 56 A HA 0.943 5.259 4.320 -0.008 0.000 0.310 56 A C -0.625 177.001 177.584 0.070 0.000 1.075 56 A CA -0.526 51.537 52.037 0.042 0.000 0.746 56 A CB 1.283 20.269 19.000 -0.023 0.000 1.277 56 A HN 1.247 nan 8.150 nan 0.000 0.425 57 I N -1.148 119.487 120.570 0.109 0.000 2.846 57 I HA 0.605 4.770 4.170 -0.008 0.000 0.307 57 I C -0.516 175.717 176.117 0.194 0.000 1.053 57 I CA -0.660 60.732 61.300 0.153 0.000 1.050 57 I CB 2.293 40.417 38.000 0.208 0.000 1.239 57 I HN 0.813 nan 8.210 nan 0.000 0.439 58 H N 4.697 123.806 119.070 0.064 0.000 2.854 58 H HA 0.457 5.009 4.556 -0.008 0.000 0.275 58 H C 0.046 175.417 175.328 0.072 0.000 1.198 58 H CA -0.582 55.498 56.048 0.053 0.000 1.489 58 H CB 1.497 31.268 29.762 0.015 0.000 1.519 58 H HN 0.790 nan 8.280 nan 0.000 0.503 59 I N 3.665 124.289 120.570 0.090 0.000 2.179 59 I HA -0.306 3.859 4.170 -0.008 0.000 0.242 59 I C 2.095 178.102 176.117 -0.183 0.000 1.088 59 I CA 1.730 63.042 61.300 0.019 0.000 1.357 59 I CB -0.215 37.881 38.000 0.160 0.000 1.051 59 I HN 0.845 nan 8.210 nan 0.000 0.409 60 A N -0.456 122.178 122.820 -0.311 0.000 3.870 60 A HA -0.322 3.993 4.320 -0.008 0.000 0.246 60 A C 0.955 178.471 177.584 -0.113 0.000 0.669 60 A CA 1.530 53.336 52.037 -0.386 0.000 1.221 60 A CB -1.894 16.692 19.000 -0.691 0.000 1.199 60 A HN 0.509 nan 8.150 nan 0.000 0.685 61 D N 0.395 120.754 120.400 -0.069 0.000 2.316 61 D HA 0.456 5.092 4.640 -0.008 0.000 0.245 61 D C -1.024 175.282 176.300 0.010 0.000 1.171 61 D CA -1.398 52.588 54.000 -0.024 0.000 0.856 61 D CB 1.149 41.935 40.800 -0.024 0.000 1.090 61 D HN 0.284 nan 8.370 nan 0.000 0.476 62 P HA -0.020 nan 4.420 nan 0.000 0.239 62 P C 0.563 177.878 177.300 0.025 0.000 1.184 62 P CA 0.262 63.377 63.100 0.027 0.000 0.760 62 P CB 0.381 32.095 31.700 0.023 0.000 0.884 63 S N -0.756 114.957 115.700 0.021 0.000 2.631 63 S HA 0.150 4.616 4.470 -0.008 0.000 0.217 63 S C 0.513 175.135 174.600 0.037 0.000 0.958 63 S CA -0.061 58.153 58.200 0.023 0.000 0.920 63 S CB -0.398 62.812 63.200 0.016 0.000 0.776 63 S HN 0.076 nan 8.310 nan 0.000 0.517 64 L N 0.796 122.050 121.223 0.051 0.000 2.388 64 L HA 0.854 5.189 4.340 -0.008 0.000 0.264 64 L C -0.865 176.065 176.870 0.100 0.000 0.998 64 L CA -0.402 54.489 54.840 0.085 0.000 0.817 64 L CB 1.685 43.805 42.059 0.102 0.000 1.338 64 L HN -0.014 nan 8.230 nan 0.000 0.414 65 A N 2.354 125.240 122.820 0.110 0.000 2.569 65 A HA 1.023 5.338 4.320 -0.008 0.000 0.290 65 A C -1.566 176.039 177.584 0.036 0.000 1.136 65 A CA -0.119 51.964 52.037 0.076 0.000 0.710 65 A CB 1.540 20.558 19.000 0.030 0.000 1.303 65 A HN 1.136 nan 8.150 nan 0.000 0.413 66 A N 0.262 123.028 122.820 -0.089 0.000 2.380 66 A HA 0.845 5.161 4.320 -0.008 0.000 0.315 66 A C -0.702 176.758 177.584 -0.206 0.000 1.101 66 A CA -0.493 51.350 52.037 -0.323 0.000 0.771 66 A CB 1.025 19.631 19.000 -0.657 0.000 1.287 66 A HN 0.789 nan 8.150 nan 0.000 0.436 67 M N 2.043 121.516 119.600 -0.211 0.000 2.259 67 M HA 0.415 4.890 4.480 -0.008 0.000 0.304 67 M C -0.847 175.374 176.300 -0.132 0.000 1.019 67 M CA 0.056 55.278 55.300 -0.130 0.000 0.922 67 M CB 2.010 34.563 32.600 -0.078 0.000 1.600 67 M HN 0.666 nan 8.290 nan 0.000 0.433 68 M N 4.491 124.029 119.600 -0.103 0.000 2.188 68 M HA 0.578 5.053 4.480 -0.008 0.000 0.357 68 M C -1.050 175.221 176.300 -0.048 0.000 1.204 68 M CA -0.199 55.054 55.300 -0.079 0.000 1.095 68 M CB 0.830 33.389 32.600 -0.068 0.000 1.604 68 M HN 0.580 nan 8.290 nan 0.000 0.464 69 L N 3.686 124.887 121.223 -0.037 0.000 2.333 69 L HA 0.667 5.002 4.340 -0.008 0.000 0.263 69 L C -2.409 174.452 176.870 -0.014 0.000 1.014 69 L CA -2.376 52.453 54.840 -0.019 0.000 0.820 69 L CB 1.803 43.853 42.059 -0.015 0.000 1.352 69 L HN 0.374 nan 8.230 nan 0.000 0.421 70 P HA 0.108 nan 4.420 nan 0.000 0.268 70 P C -0.905 176.387 177.300 -0.014 0.000 1.208 70 P CA -0.227 62.864 63.100 -0.014 0.000 0.777 70 P CB 0.402 32.093 31.700 -0.016 0.000 0.875 71 R N 1.127 121.617 120.500 -0.017 0.000 2.543 71 R HA 0.165 4.501 4.340 -0.008 0.000 0.277 71 R C 1.460 177.760 176.300 -0.000 0.000 1.074 71 R CA -0.100 55.996 56.100 -0.006 0.000 1.076 71 R CB 0.096 30.396 30.300 -0.001 0.000 0.993 71 R HN 0.479 nan 8.270 nan 0.000 0.459 72 S N 1.666 117.371 115.700 0.009 0.000 2.356 72 S HA -0.128 4.338 4.470 -0.008 0.000 0.223 72 S C 1.926 176.550 174.600 0.041 0.000 1.032 72 S CA 1.574 59.783 58.200 0.015 0.000 1.005 72 S CB -0.225 62.976 63.200 0.001 0.000 0.867 72 S HN 0.906 nan 8.310 nan 0.000 0.449 73 G N 1.739 110.567 108.800 0.046 0.000 2.421 73 G HA2 -0.124 3.831 3.960 -0.008 0.000 0.216 73 G HA3 -0.124 3.831 3.960 -0.008 0.000 0.216 73 G C 1.352 176.299 174.900 0.079 0.000 1.171 73 G CA 0.606 45.750 45.100 0.073 0.000 0.775 73 G HN 0.416 nan 8.290 nan 0.000 0.543 74 L N 0.793 122.057 121.223 0.068 0.000 2.042 74 L HA -0.050 4.286 4.340 -0.008 0.000 0.210 74 L C 3.155 179.990 176.870 -0.057 0.000 1.076 74 L CA 1.213 56.069 54.840 0.027 0.000 0.749 74 L CB -0.727 41.280 42.059 -0.086 0.000 0.893 74 L HN 0.352 nan 8.230 nan 0.000 0.432 75 G N -1.260 107.509 108.800 -0.051 0.000 2.414 75 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.215 75 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.215 75 G C 1.372 176.231 174.900 -0.068 0.000 1.188 75 G CA 1.003 46.056 45.100 -0.078 0.000 0.783 75 G HN 0.420 nan 8.290 nan 0.000 0.537 76 H N 0.278 119.289 119.070 -0.098 0.000 2.299 76 H HA -0.003 4.549 4.556 -0.008 0.000 0.302 76 H C 2.636 177.880 175.328 -0.140 0.000 1.078 76 H CA 2.416 58.403 56.048 -0.102 0.000 1.323 76 H CB -0.048 29.668 29.762 -0.077 0.000 1.381 76 H HN 0.231 nan 8.280 nan 0.000 0.498 77 K N -0.746 119.469 120.400 -0.309 0.000 2.098 77 K HA -0.014 4.302 4.320 -0.008 0.000 0.203 77 K C 1.742 178.010 176.600 -0.553 0.000 1.051 77 K CA 1.426 57.416 56.287 -0.493 0.000 0.957 77 K CB -0.323 31.902 32.500 -0.459 0.000 0.738 77 K HN 0.682 nan 8.250 nan 0.000 0.447 78 H N -1.693 117.275 119.070 -0.171 0.000 2.705 78 H HA 0.286 4.838 4.556 -0.007 0.000 0.269 78 H C 1.291 176.460 175.328 -0.264 0.000 0.998 78 H CA 0.532 56.466 56.048 -0.191 0.000 1.193 78 H CB 0.712 30.325 29.762 -0.249 0.000 1.485 78 H HN 0.553 nan 8.280 nan 0.000 0.521 79 G N 1.973 110.655 108.800 -0.198 0.000 2.249 79 G HA2 -0.240 3.716 3.960 -0.008 0.000 0.273 79 G HA3 -0.240 3.716 3.960 -0.008 0.000 0.273 79 G C -0.059 174.633 174.900 -0.347 0.000 1.036 79 G CA 0.063 45.002 45.100 -0.269 0.000 0.824 79 G HN 0.216 nan 8.290 nan 0.000 0.504 80 I N 1.033 121.402 120.570 -0.336 0.000 2.359 80 I HA 0.512 4.678 4.170 -0.008 0.000 0.284 80 I C 0.875 176.845 176.117 -0.246 0.000 1.018 80 I CA -0.807 60.262 61.300 -0.384 0.000 1.173 80 I CB 0.661 38.262 38.000 -0.666 0.000 1.326 80 I HN 0.263 nan 8.210 nan 0.000 0.462 81 V N 5.493 125.288 119.914 -0.198 0.000 3.119 81 V HA 0.645 4.760 4.120 -0.008 0.000 0.309 81 V C -0.498 175.626 176.094 0.051 0.000 1.304 81 V CA -0.998 61.258 62.300 -0.074 0.000 1.057 81 V CB 2.227 33.999 31.823 -0.084 0.000 1.150 81 V HN 0.365 nan 8.190 nan 0.000 0.474 82 L N 0.658 121.958 121.223 0.128 0.000 2.309 82 L HA 0.599 4.935 4.340 -0.008 0.000 0.282 82 L C 1.668 178.688 176.870 0.251 0.000 1.036 82 L CA -0.012 54.916 54.840 0.146 0.000 0.806 82 L CB 1.548 43.650 42.059 0.070 0.000 1.220 82 L HN 0.939 nan 8.230 nan 0.000 0.429 83 G N 1.376 110.282 108.800 0.175 0.000 2.443 83 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.219 83 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.219 83 G C 0.943 175.788 174.900 -0.091 0.000 1.131 83 G CA 0.525 45.633 45.100 0.014 0.000 0.775 83 G HN 0.783 nan 8.290 nan 0.000 0.547 84 N N 0.276 118.959 118.700 -0.028 0.000 2.230 84 N HA 0.140 4.876 4.740 -0.008 0.000 0.202 84 N C 1.416 176.918 175.510 -0.013 0.000 1.119 84 N CA 0.309 53.331 53.050 -0.046 0.000 0.851 84 N CB 0.327 38.785 38.487 -0.048 0.000 0.990 84 N HN 0.381 nan 8.380 nan 0.000 0.497 85 L N -2.337 118.908 121.223 0.037 0.000 3.153 85 L HA -0.266 4.070 4.340 -0.008 0.000 0.369 85 L C -0.560 176.331 176.870 0.034 0.000 3.110 85 L CA 1.496 56.377 54.840 0.068 0.000 2.423 85 L CB -1.445 40.647 42.059 0.055 0.000 2.474 85 L HN 0.081 nan 8.230 nan 0.000 0.797 86 V N -0.498 119.420 119.914 0.006 0.000 2.709 86 V HA 0.728 4.844 4.120 -0.008 0.000 0.308 86 V C 0.345 176.421 176.094 -0.030 0.000 1.062 86 V CA 0.054 62.347 62.300 -0.011 0.000 0.901 86 V CB 1.689 33.504 31.823 -0.013 0.000 1.003 86 V HN 0.255 nan 8.190 nan 0.000 0.425 87 G N 3.248 112.021 108.800 -0.044 0.000 2.347 87 G HA2 0.579 4.535 3.960 -0.008 0.000 0.314 87 G HA3 0.579 4.535 3.960 -0.008 0.000 0.314 87 G C -1.164 173.687 174.900 -0.082 0.000 1.126 87 G CA -0.398 44.663 45.100 -0.065 0.000 0.929 87 G HN 0.546 nan 8.290 nan 0.000 0.441 88 L N 4.337 125.509 121.223 -0.086 0.000 2.264 88 L HA 0.512 4.848 4.340 -0.008 0.000 0.289 88 L C -0.525 176.278 176.870 -0.110 0.000 1.044 88 L CA -0.834 53.956 54.840 -0.084 0.000 0.807 88 L CB 0.996 43.019 42.059 -0.061 0.000 1.192 88 L HN 0.298 nan 8.230 nan 0.000 0.425 89 I N 4.711 125.222 120.570 -0.097 0.000 2.330 89 I HA 0.272 4.437 4.170 -0.008 0.000 0.286 89 I C -0.077 176.039 176.117 -0.001 0.000 1.025 89 I CA -0.587 60.666 61.300 -0.079 0.000 1.197 89 I CB 0.576 38.544 38.000 -0.054 0.000 1.358 89 I HN 0.548 nan 8.210 nan 0.000 0.467 90 D N 3.965 124.377 120.400 0.019 0.000 2.399 90 D HA 0.006 4.642 4.640 -0.008 0.000 0.241 90 D C 1.348 177.737 176.300 0.149 0.000 1.133 90 D CA 0.157 54.202 54.000 0.075 0.000 0.890 90 D CB 1.360 42.204 40.800 0.072 0.000 1.201 90 D HN 0.591 nan 8.370 nan 0.000 0.432 91 S N 0.825 116.601 115.700 0.127 0.000 2.442 91 S HA -0.204 4.261 4.470 -0.008 0.000 0.236 91 S C 0.951 175.679 174.600 0.213 0.000 1.007 91 S CA 1.015 59.301 58.200 0.143 0.000 0.965 91 S CB -0.039 63.214 63.200 0.089 0.000 0.773 91 S HN 0.554 nan 8.310 nan 0.000 0.504 92 D N -0.864 119.660 120.400 0.207 0.000 2.369 92 D HA 0.049 4.684 4.640 -0.008 0.000 0.211 92 D C 0.155 176.565 176.300 0.185 0.000 1.077 92 D CA -0.639 53.492 54.000 0.218 0.000 0.842 92 D CB -0.867 40.016 40.800 0.138 0.000 0.947 92 D HN 0.596 nan 8.370 nan 0.000 0.509 93 Y N 1.628 121.981 120.300 0.089 0.000 2.465 93 Y HA 0.136 4.681 4.550 -0.007 0.000 0.331 93 Y C 0.916 176.840 175.900 0.041 0.000 1.102 93 Y CA 0.389 58.517 58.100 0.046 0.000 1.358 93 Y CB 0.814 39.300 38.460 0.043 0.000 1.213 93 Y HN -0.148 nan 8.280 nan 0.000 0.525 94 Q N 4.230 123.663 119.800 -0.612 0.000 2.149 94 Q HA 0.230 4.565 4.340 -0.008 0.000 0.221 94 Q C 0.678 176.295 176.000 -0.639 0.000 0.807 94 Q CA -0.085 55.413 55.803 -0.509 0.000 1.000 94 Q CB 1.202 29.709 28.738 -0.386 0.000 1.157 94 Q HN 0.907 nan 8.270 nan 0.000 0.487 95 G N 0.917 108.958 108.800 -1.265 0.000 2.616 95 G HA2 0.078 4.033 3.960 -0.008 0.000 0.268 95 G HA3 0.078 4.033 3.960 -0.008 0.000 0.268 95 G C -0.499 174.250 174.900 -0.251 0.000 1.213 95 G CA -0.358 44.332 45.100 -0.683 0.000 0.926 95 G HN 0.134 nan 8.290 nan 0.000 0.523 96 Q N -0.808 118.992 119.800 -0.001 0.000 2.330 96 Q HA 0.117 4.452 4.340 -0.008 0.000 0.279 96 Q C -0.071 176.066 176.000 0.228 0.000 1.024 96 Q CA -0.121 55.738 55.803 0.094 0.000 0.900 96 Q CB 0.318 29.100 28.738 0.072 0.000 1.221 96 Q HN 0.351 nan 8.270 nan 0.000 0.396 97 L N 4.849 126.184 121.223 0.188 0.000 2.361 97 L HA 0.172 4.507 4.340 -0.008 0.000 0.278 97 L C -0.203 176.718 176.870 0.085 0.000 1.113 97 L CA -0.127 54.807 54.840 0.156 0.000 0.849 97 L CB 0.419 42.542 42.059 0.108 0.000 1.155 97 L HN 0.621 nan 8.230 nan 0.000 0.452 98 M N 5.164 124.798 119.600 0.057 0.000 2.456 98 M HA 0.509 4.985 4.480 -0.008 0.000 0.324 98 M C -0.468 175.834 176.300 0.003 0.000 1.124 98 M CA -0.530 54.787 55.300 0.029 0.000 0.959 98 M CB 2.083 34.701 32.600 0.031 0.000 1.692 98 M HN 0.351 nan 8.290 nan 0.000 0.444 99 I N 1.044 121.616 120.570 0.003 0.000 2.362 99 I HA 0.221 4.387 4.170 -0.008 0.000 0.289 99 I C 0.376 176.498 176.117 0.008 0.000 0.994 99 I CA -0.531 60.768 61.300 -0.002 0.000 1.158 99 I CB 1.836 39.833 38.000 -0.004 0.000 1.315 99 I HN 0.649 nan 8.210 nan 0.000 0.451 100 S N 6.398 122.104 115.700 0.009 0.000 2.416 100 S HA 0.345 4.811 4.470 -0.008 0.000 0.302 100 S C -0.334 174.302 174.600 0.060 0.000 1.120 100 S CA -0.510 57.705 58.200 0.025 0.000 1.067 100 S CB -0.062 63.143 63.200 0.009 0.000 1.057 100 S HN 0.353 nan 8.310 nan 0.000 0.518 101 V N 6.907 126.863 119.914 0.071 0.000 2.407 101 V HA 0.487 4.602 4.120 -0.008 0.000 0.278 101 V C -0.300 175.896 176.094 0.170 0.000 1.037 101 V CA -0.787 61.566 62.300 0.088 0.000 0.900 101 V CB 0.887 32.742 31.823 0.052 0.000 0.983 101 V HN 0.903 nan 8.190 nan 0.000 0.459 102 W N 5.845 127.122 121.300 -0.038 0.000 2.656 102 W HA 0.509 5.163 4.660 -0.008 0.000 0.327 102 W C -0.466 176.024 176.519 -0.048 0.000 1.041 102 W CA -1.307 56.019 57.345 -0.033 0.000 1.229 102 W CB 1.426 30.868 29.460 -0.030 0.000 1.397 102 W HN 0.512 nan 8.180 nan 0.000 0.479 103 N N 5.302 123.867 118.700 -0.225 0.000 2.521 103 N HA 0.103 4.839 4.740 -0.008 0.000 0.236 103 N C 0.933 175.998 175.510 -0.743 0.000 1.067 103 N CA -0.184 52.637 53.050 -0.381 0.000 0.939 103 N CB 0.578 39.001 38.487 -0.108 0.000 1.201 103 N HN 0.692 nan 8.380 nan 0.000 0.511 104 R N 1.631 121.484 120.500 -1.079 0.000 2.310 104 R HA 0.291 4.626 4.340 -0.008 0.000 0.202 104 R C 0.914 176.945 176.300 -0.448 0.000 0.933 104 R CA -0.226 55.215 56.100 -1.098 0.000 1.054 104 R CB 0.179 29.654 30.300 -1.376 0.000 0.985 104 R HN 0.317 nan 8.270 nan 0.000 0.489 105 G N 0.303 108.911 108.800 -0.320 0.000 2.857 105 G HA2 0.205 4.160 3.960 -0.008 0.000 0.217 105 G HA3 0.205 4.160 3.960 -0.008 0.000 0.217 105 G C -0.325 174.514 174.900 -0.100 0.000 1.357 105 G CA -0.631 44.360 45.100 -0.181 0.000 1.033 105 G HN 0.151 nan 8.290 nan 0.000 0.571 106 Q N -0.360 119.400 119.800 -0.066 0.000 2.217 106 Q HA 0.258 4.594 4.340 -0.008 0.000 0.217 106 Q C -0.715 175.280 176.000 -0.009 0.000 0.844 106 Q CA 0.158 55.943 55.803 -0.030 0.000 0.957 106 Q CB 1.167 29.889 28.738 -0.027 0.000 1.127 106 Q HN 0.364 nan 8.270 nan 0.000 0.503 107 D N -0.126 120.274 120.400 -0.001 0.000 2.391 107 D HA 0.169 4.805 4.640 -0.008 0.000 0.245 107 D C -0.707 175.634 176.300 0.068 0.000 1.069 107 D CA -0.206 53.815 54.000 0.036 0.000 0.831 107 D CB 1.991 42.825 40.800 0.056 0.000 1.204 107 D HN -0.099 nan 8.370 nan 0.000 0.503 108 S N 1.820 117.559 115.700 0.065 0.000 2.568 108 S HA 0.226 4.691 4.470 -0.008 0.000 0.282 108 S C -0.642 174.042 174.600 0.140 0.000 1.338 108 S CA -0.047 58.203 58.200 0.082 0.000 1.045 108 S CB 0.128 63.354 63.200 0.044 0.000 0.873 108 S HN 0.364 nan 8.310 nan 0.000 0.516 109 F N 2.377 122.308 119.950 -0.032 0.000 2.569 109 F HA 0.425 4.948 4.527 -0.007 0.000 0.312 109 F C -0.334 175.434 175.800 -0.054 0.000 1.109 109 F CA -0.460 57.506 58.000 -0.056 0.000 0.919 109 F CB 1.882 40.840 39.000 -0.070 0.000 1.211 109 F HN 0.458 nan 8.300 nan 0.000 0.446 110 T N 7.233 121.355 114.554 -0.719 0.000 2.733 110 T HA 0.465 4.810 4.350 -0.008 0.000 0.294 110 T C 0.123 174.446 174.700 -0.628 0.000 0.956 110 T CA -0.229 61.571 62.100 -0.500 0.000 0.987 110 T CB 0.183 68.822 68.868 -0.383 0.000 0.920 110 T HN 0.362 nan 8.240 nan 0.000 0.470 111 I N 4.311 124.766 120.570 -0.193 0.000 2.322 111 I HA 0.148 4.314 4.170 -0.008 0.000 0.292 111 I C 0.644 176.711 176.117 -0.084 0.000 1.060 111 I CA -0.605 60.675 61.300 -0.033 0.000 1.309 111 I CB 0.476 38.531 38.000 0.092 0.000 1.415 111 I HN 0.336 nan 8.210 nan 0.000 0.492 112 Q N 7.512 127.249 119.800 -0.104 0.000 2.230 112 Q HA 0.392 4.728 4.340 -0.008 0.000 0.248 112 Q C -2.274 173.673 176.000 -0.089 0.000 0.915 112 Q CA -1.971 53.780 55.803 -0.087 0.000 0.900 112 Q CB 1.019 29.705 28.738 -0.087 0.000 1.229 112 Q HN 0.287 nan 8.270 nan 0.000 0.439 113 P HA 0.002 nan 4.420 nan 0.000 0.265 113 P C 0.591 177.764 177.300 -0.212 0.000 1.193 113 P CA 0.976 63.977 63.100 -0.164 0.000 0.765 113 P CB 0.361 32.104 31.700 0.072 0.000 0.823 114 G N 1.511 109.969 108.800 -0.570 0.000 2.205 114 G HA2 -0.286 3.670 3.960 -0.008 0.000 0.261 114 G HA3 -0.286 3.670 3.960 -0.008 0.000 0.261 114 G C 0.254 175.073 174.900 -0.134 0.000 0.980 114 G CA 0.231 45.137 45.100 -0.324 0.000 0.632 114 G HN 0.639 nan 8.290 nan 0.000 0.533 115 E N 0.853 120.982 120.200 -0.119 0.000 2.360 115 E HA 0.500 4.846 4.350 -0.008 0.000 0.269 115 E C 0.819 177.394 176.600 -0.042 0.000 1.022 115 E CA -0.544 55.828 56.400 -0.047 0.000 0.887 115 E CB 0.260 29.950 29.700 -0.017 0.000 0.990 115 E HN 0.413 nan 8.360 nan 0.000 0.426 116 R N 4.192 124.685 120.500 -0.012 0.000 2.351 116 R HA 0.130 4.465 4.340 -0.008 0.000 0.318 116 R C 0.333 176.633 176.300 0.000 0.000 1.055 116 R CA -0.026 56.068 56.100 -0.009 0.000 0.968 116 R CB 0.278 30.580 30.300 0.003 0.000 0.974 116 R HN 0.614 nan 8.270 nan 0.000 0.439 117 I N 1.593 122.156 120.570 -0.012 0.000 4.323 117 I HA 0.298 4.464 4.170 -0.008 0.000 0.328 117 I C -0.226 175.878 176.117 -0.020 0.000 1.310 117 I CA 0.301 61.596 61.300 -0.008 0.000 1.186 117 I CB 0.848 38.845 38.000 -0.004 0.000 1.130 117 I HN 0.660 nan 8.210 nan 0.000 0.411 118 A N 0.090 122.897 122.820 -0.021 0.000 2.588 118 A HA 0.761 5.076 4.320 -0.008 0.000 0.290 118 A C -1.461 176.108 177.584 -0.025 0.000 1.136 118 A CA -0.591 51.432 52.037 -0.023 0.000 0.681 118 A CB 0.991 19.976 19.000 -0.024 0.000 1.282 118 A HN 0.179 nan 8.150 nan 0.000 0.421 119 Q N -0.402 119.382 119.800 -0.027 0.000 2.458 119 Q HA 0.866 5.202 4.340 -0.008 0.000 0.282 119 Q C -1.105 174.866 176.000 -0.049 0.000 1.106 119 Q CA -0.853 54.932 55.803 -0.031 0.000 0.814 119 Q CB 2.184 30.914 28.738 -0.013 0.000 1.425 119 Q HN 0.823 nan 8.270 nan 0.000 0.437 120 M N 2.414 121.976 119.600 -0.063 0.000 2.271 120 M HA 0.512 4.987 4.480 -0.008 0.000 0.285 120 M C -1.871 174.362 176.300 -0.111 0.000 1.059 120 M CA -0.764 54.461 55.300 -0.125 0.000 0.940 120 M CB 2.124 34.621 32.600 -0.172 0.000 1.636 120 M HN 0.843 nan 8.290 nan 0.000 0.460 121 I N 0.095 120.581 120.570 -0.140 0.000 2.603 121 I HA 0.641 4.807 4.170 -0.008 0.000 0.300 121 I C -1.715 174.281 176.117 -0.201 0.000 1.017 121 I CA -0.669 60.612 61.300 -0.032 0.000 1.098 121 I CB 1.793 39.812 38.000 0.032 0.000 1.279 121 I HN 0.570 nan 8.210 nan 0.000 0.437 122 F N 4.836 124.836 119.950 0.083 0.000 2.415 122 F HA 0.634 5.156 4.527 -0.008 0.000 0.348 122 F C 0.137 175.963 175.800 0.044 0.000 1.119 122 F CA -0.725 57.312 58.000 0.061 0.000 1.069 122 F CB 2.008 41.052 39.000 0.073 0.000 1.124 122 F HN 0.416 nan 8.300 nan 0.000 0.472 123 V N 1.601 121.607 119.914 0.153 0.000 2.789 123 V HA 0.687 4.803 4.120 -0.008 0.000 0.311 123 V C -2.914 173.231 176.094 0.085 0.000 1.073 123 V CA -3.175 59.182 62.300 0.096 0.000 0.921 123 V CB 1.790 33.642 31.823 0.048 0.000 1.009 123 V HN 0.408 nan 8.190 nan 0.000 0.426 124 P HA 0.329 nan 4.420 nan 0.000 0.265 124 P C -0.429 176.893 177.300 0.037 0.000 1.193 124 P CA 0.146 63.274 63.100 0.048 0.000 0.765 124 P CB 0.851 32.571 31.700 0.034 0.000 0.823 125 V N 1.004 120.938 119.914 0.034 0.000 2.914 125 V HA 0.669 4.784 4.120 -0.008 0.000 0.314 125 V C -0.615 175.491 176.094 0.020 0.000 1.084 125 V CA -1.020 61.295 62.300 0.025 0.000 0.963 125 V CB 2.279 34.116 31.823 0.024 0.000 1.025 125 V HN 0.159 nan 8.190 nan 0.000 0.432 126 V N 2.938 122.862 119.914 0.016 0.000 2.459 126 V HA 0.444 4.560 4.120 -0.008 0.000 0.295 126 V C -0.060 176.039 176.094 0.007 0.000 1.029 126 V CA -0.393 61.915 62.300 0.013 0.000 0.874 126 V CB 1.450 33.283 31.823 0.016 0.000 0.985 126 V HN 1.018 nan 8.190 nan 0.000 0.438 127 Q N 2.994 122.794 119.800 -0.000 0.000 2.314 127 Q HA 0.606 4.941 4.340 -0.008 0.000 0.257 127 Q C 0.046 176.033 176.000 -0.022 0.000 0.975 127 Q CA -0.242 55.550 55.803 -0.018 0.000 0.933 127 Q CB 1.578 30.302 28.738 -0.023 0.000 1.195 127 Q HN 0.904 nan 8.270 nan 0.000 0.426 128 A N 3.337 126.134 122.820 -0.039 0.000 2.327 128 A HA 0.271 4.587 4.320 -0.008 0.000 0.283 128 A C -0.424 177.095 177.584 -0.107 0.000 1.127 128 A CA -0.400 51.624 52.037 -0.022 0.000 0.810 128 A CB 0.684 19.716 19.000 0.052 0.000 1.066 128 A HN 0.762 nan 8.150 nan 0.000 0.492 129 E N 2.554 122.741 120.200 -0.022 0.000 2.158 129 E HA 0.463 4.808 4.350 -0.008 0.000 0.271 129 E C -1.430 175.261 176.600 0.151 0.000 0.911 129 E CA -0.377 56.006 56.400 -0.028 0.000 0.767 129 E CB 0.775 30.480 29.700 0.007 0.000 1.120 129 E HN 0.606 nan 8.360 nan 0.000 0.405 130 F N 3.274 123.238 119.950 0.022 0.000 2.427 130 F HA 0.179 4.701 4.527 -0.007 0.000 0.352 130 F C 0.735 176.555 175.800 0.033 0.000 1.100 130 F CA -0.782 57.236 58.000 0.031 0.000 1.191 130 F CB 0.939 39.957 39.000 0.031 0.000 1.128 130 F HN 0.451 nan 8.300 nan 0.000 0.533 131 N N 4.964 123.796 118.700 0.219 0.000 2.511 131 N HA 0.281 5.017 4.740 -0.008 0.000 0.249 131 N C -1.197 174.369 175.510 0.093 0.000 0.971 131 N CA -0.424 52.703 53.050 0.128 0.000 0.938 131 N CB 0.733 39.282 38.487 0.103 0.000 1.131 131 N HN 0.482 nan 8.380 nan 0.000 0.505 132 L N 3.451 124.718 121.223 0.074 0.000 2.360 132 L HA 0.341 4.676 4.340 -0.008 0.000 0.276 132 L C 0.175 177.053 176.870 0.013 0.000 1.121 132 L CA -0.644 54.216 54.840 0.033 0.000 0.845 132 L CB 0.306 42.382 42.059 0.029 0.000 1.143 132 L HN 0.352 nan 8.230 nan 0.000 0.452 133 V N -0.342 119.562 119.914 -0.017 0.000 3.001 133 V HA 0.366 4.481 4.120 -0.008 0.000 0.314 133 V C 0.462 176.482 176.094 -0.122 0.000 1.099 133 V CA -0.698 61.574 62.300 -0.046 0.000 0.989 133 V CB 1.952 33.770 31.823 -0.009 0.000 1.040 133 V HN 0.578 nan 8.190 nan 0.000 0.434 134 E N 0.554 120.687 120.200 -0.111 0.000 2.112 134 E HA 0.094 4.439 4.350 -0.008 0.000 0.190 134 E C 0.131 176.602 176.600 -0.214 0.000 0.979 134 E CA 1.521 57.840 56.400 -0.135 0.000 0.814 134 E CB -0.109 29.541 29.700 -0.083 0.000 0.762 134 E HN 0.953 nan 8.360 nan 0.000 0.460 135 D N -2.035 118.235 120.400 -0.217 0.000 2.661 135 D HA 0.329 4.964 4.640 -0.008 0.000 0.228 135 D C -0.745 175.432 176.300 -0.205 0.000 1.210 135 D CA -0.537 53.300 54.000 -0.271 0.000 0.826 135 D CB 1.470 42.198 40.800 -0.119 0.000 1.542 135 D HN 0.107 nan 8.370 nan 0.000 0.447 136 F N 0.644 120.583 119.950 -0.018 0.000 2.378 136 F HA 0.326 4.848 4.527 -0.008 0.000 0.319 136 F C 1.712 177.506 175.800 -0.011 0.000 1.155 136 F CA -0.541 57.449 58.000 -0.017 0.000 1.157 136 F CB 0.407 39.395 39.000 -0.020 0.000 1.252 136 F HN 0.387 nan 8.300 nan 0.000 0.550 137 D N 0.000 120.527 120.400 0.212 0.000 6.856 137 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 137 D CA 0.000 54.064 54.000 0.106 0.000 0.868 137 D CB 0.000 40.838 40.800 0.063 0.000 0.688 137 D HN 0.000 nan 8.370 nan 0.000 0.683