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 3b9c_1_A DATA FIRST_RESID 3 DATA SEQUENCE PFCGHIKGGM RPGKKVLVMG IVDLNPESFA ISLTCGDSED PPADVAIELK DATA SEQUENCE AVFTDRQLLR NSCISGERGE EQSAIPYFPF IPDQPFRVEI LCEYPRFRVF DATA SEQUENCE VDGHQLFDFY HRIQTLSAID TIKINGDLQI TKLG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.370 177.300 0.116 0.000 1.155 3 P CA 0.000 63.152 63.100 0.087 0.000 0.800 3 P CB 0.000 31.728 31.700 0.047 0.000 0.726 4 F N 2.743 122.698 119.950 0.010 0.000 2.394 4 F HA 0.621 5.150 4.527 0.004 0.000 0.340 4 F C -0.515 175.292 175.800 0.012 0.000 1.105 4 F CA -0.098 57.907 58.000 0.008 0.000 1.124 4 F CB 0.809 39.811 39.000 0.003 0.000 1.145 4 F HN 0.464 nan 8.300 nan 0.000 0.505 5 C N 4.240 122.971 119.300 -0.948 0.000 2.455 5 C HA 0.862 5.324 4.460 0.004 0.000 0.320 5 C C 0.410 174.642 174.990 -1.264 0.000 1.226 5 C CA -0.715 57.817 59.018 -0.810 0.000 1.569 5 C CB 0.693 28.223 27.740 -0.351 0.000 2.200 5 C HN 1.083 nan 8.230 nan 0.000 0.491 6 G N 0.608 109.051 108.800 -0.595 0.000 2.542 6 G HA2 0.497 4.459 3.960 0.004 0.000 0.311 6 G HA3 0.497 4.459 3.960 0.004 0.000 0.311 6 G C -1.270 173.628 174.900 -0.004 0.000 1.298 6 G CA -0.130 44.864 45.100 -0.176 0.000 0.973 6 G HN 0.880 nan 8.290 nan 0.000 0.487 7 H N 1.718 120.766 119.070 -0.037 0.000 2.582 7 H HA 0.285 4.843 4.556 0.004 0.000 0.345 7 H C -0.367 174.973 175.328 0.020 0.000 1.104 7 H CA 0.150 56.191 56.048 -0.013 0.000 1.390 7 H CB 1.183 30.937 29.762 -0.014 0.000 1.461 7 H HN 0.212 nan 8.280 nan 0.000 0.551 8 I N 4.511 124.750 120.570 -0.552 0.000 2.388 8 I HA 0.110 4.282 4.170 0.004 0.000 0.281 8 I C 0.522 176.371 176.117 -0.446 0.000 1.046 8 I CA -0.627 60.476 61.300 -0.329 0.000 1.187 8 I CB 0.895 38.786 38.000 -0.182 0.000 1.351 8 I HN 0.538 nan 8.210 nan 0.000 0.472 9 K N 4.545 124.845 120.400 -0.166 0.000 2.437 9 K HA 0.361 4.683 4.320 0.004 0.000 0.277 9 K C 1.204 177.805 176.600 0.003 0.000 1.073 9 K CA 0.582 56.889 56.287 0.034 0.000 1.105 9 K CB -0.538 32.035 32.500 0.123 0.000 0.881 9 K HN 1.095 nan 8.250 nan 0.000 0.475 10 G N 1.099 109.916 108.800 0.029 0.000 2.175 10 G HA2 0.178 4.140 3.960 0.004 0.000 0.244 10 G HA3 0.178 4.140 3.960 0.004 0.000 0.244 10 G C 1.416 176.316 174.900 -0.001 0.000 0.982 10 G CA 0.764 45.880 45.100 0.026 0.000 0.641 10 G HN 2.583 nan 8.290 nan 0.000 0.527 11 G N -0.438 108.333 108.800 -0.047 0.000 2.601 11 G HA2 0.038 4.000 3.960 0.004 0.000 0.252 11 G HA3 0.038 4.000 3.960 0.004 0.000 0.252 11 G C 0.119 175.021 174.900 0.002 0.000 1.294 11 G CA 0.503 45.583 45.100 -0.033 0.000 0.912 11 G HN 1.062 nan 8.290 nan 0.000 0.574 12 M N 0.803 120.420 119.600 0.029 0.000 2.444 12 M HA 0.696 5.178 4.480 0.004 0.000 0.319 12 M C 0.753 177.070 176.300 0.028 0.000 1.183 12 M CA -0.254 55.083 55.300 0.060 0.000 1.032 12 M CB 1.506 34.186 32.600 0.134 0.000 1.569 12 M HN 1.016 nan 8.290 nan 0.000 0.468 13 R N -0.153 120.369 120.500 0.037 0.000 2.690 13 R HA 0.625 4.967 4.340 0.004 0.000 0.269 13 R C -3.216 173.111 176.300 0.046 0.000 1.037 13 R CA -1.679 54.436 56.100 0.026 0.000 0.877 13 R CB 0.219 30.537 30.300 0.030 0.000 1.255 13 R HN 0.230 nan 8.270 nan 0.000 0.467 14 P HA 0.039 nan 4.420 nan 0.000 0.262 14 P C 0.598 177.939 177.300 0.068 0.000 1.182 14 P CA 1.917 65.069 63.100 0.087 0.000 0.761 14 P CB 0.733 32.512 31.700 0.132 0.000 0.795 15 G N 1.951 110.794 108.800 0.071 0.000 2.234 15 G HA2 -0.264 3.698 3.960 0.004 0.000 0.235 15 G HA3 -0.264 3.698 3.960 0.004 0.000 0.235 15 G C 0.279 175.211 174.900 0.055 0.000 0.997 15 G CA 0.031 45.164 45.100 0.055 0.000 0.623 15 G HN 0.663 nan 8.290 nan 0.000 0.514 16 K N 1.509 121.950 120.400 0.067 0.000 2.322 16 K HA 0.588 4.910 4.320 0.004 0.000 0.283 16 K C 0.273 176.926 176.600 0.090 0.000 1.042 16 K CA 0.650 56.977 56.287 0.067 0.000 0.958 16 K CB 0.370 32.911 32.500 0.068 0.000 0.984 16 K HN 0.608 nan 8.250 nan 0.000 0.473 17 K N 2.468 122.906 120.400 0.064 0.000 2.270 17 K HA 0.457 4.779 4.320 0.004 0.000 0.255 17 K C -1.175 175.458 176.600 0.055 0.000 0.936 17 K CA -0.766 55.561 56.287 0.067 0.000 0.809 17 K CB 1.855 34.371 32.500 0.027 0.000 1.131 17 K HN 0.410 nan 8.250 nan 0.000 0.427 18 V N 2.638 122.591 119.914 0.065 0.000 2.398 18 V HA 0.529 4.651 4.120 0.004 0.000 0.286 18 V C -0.632 175.490 176.094 0.047 0.000 1.026 18 V CA -0.856 61.473 62.300 0.048 0.000 0.868 18 V CB 1.145 32.993 31.823 0.042 0.000 0.982 18 V HN 0.801 nan 8.190 nan 0.000 0.443 19 L N 7.083 128.326 121.223 0.033 0.000 2.287 19 L HA 0.745 5.088 4.340 0.004 0.000 0.287 19 L C -0.682 176.205 176.870 0.027 0.000 1.022 19 L CA 0.106 54.962 54.840 0.027 0.000 0.814 19 L CB 1.668 43.727 42.059 0.000 0.000 1.217 19 L HN 0.434 nan 8.230 nan 0.000 0.420 20 V N 6.482 126.429 119.914 0.055 0.000 2.443 20 V HA 0.506 4.628 4.120 0.004 0.000 0.293 20 V C -0.058 176.030 176.094 -0.010 0.000 1.021 20 V CA -0.445 61.883 62.300 0.047 0.000 0.848 20 V CB 1.383 33.288 31.823 0.137 0.000 0.998 20 V HN 0.801 nan 8.190 nan 0.000 0.424 21 M N 3.503 122.988 119.600 -0.191 0.000 2.456 21 M HA 0.884 5.366 4.480 0.004 0.000 0.324 21 M C 0.414 176.311 176.300 -0.671 0.000 1.124 21 M CA -0.274 54.766 55.300 -0.434 0.000 0.959 21 M CB 2.375 34.816 32.600 -0.265 0.000 1.692 21 M HN 0.810 nan 8.290 nan 0.000 0.444 22 G N 1.959 110.036 108.800 -1.205 0.000 2.554 22 G HA2 0.717 4.679 3.960 0.004 0.000 0.306 22 G HA3 0.717 4.679 3.960 0.004 0.000 0.306 22 G C -1.962 172.518 174.900 -0.699 0.000 1.320 22 G CA -0.734 43.816 45.100 -0.918 0.000 0.800 22 G HN 0.645 nan 8.290 nan 0.000 0.481 23 I N 0.805 121.240 120.570 -0.224 0.000 2.466 23 I HA 0.343 4.515 4.170 0.004 0.000 0.289 23 I C 0.036 176.232 176.117 0.131 0.000 1.026 23 I CA -1.021 60.280 61.300 0.002 0.000 1.078 23 I CB 2.052 40.033 38.000 -0.032 0.000 1.249 23 I HN 0.194 nan 8.210 nan 0.000 0.429 24 V N 4.694 124.760 119.914 0.254 0.000 2.740 24 V HA -0.006 4.116 4.120 0.004 0.000 0.303 24 V C 0.324 176.448 176.094 0.050 0.000 1.054 24 V CA -0.097 62.302 62.300 0.165 0.000 1.106 24 V CB 0.359 32.344 31.823 0.269 0.000 0.957 24 V HN 0.612 nan 8.190 nan 0.000 0.486 25 D N 1.836 122.228 120.400 -0.013 0.000 2.368 25 D HA 0.062 4.704 4.640 0.004 0.000 0.240 25 D C 0.914 177.178 176.300 -0.060 0.000 1.169 25 D CA -0.273 53.705 54.000 -0.038 0.000 0.906 25 D CB 0.713 41.485 40.800 -0.047 0.000 1.187 25 D HN 0.401 nan 8.370 nan 0.000 0.435 26 L N 1.469 122.669 121.223 -0.038 0.000 2.042 26 L HA -0.129 4.213 4.340 0.004 0.000 0.210 26 L C 0.465 177.299 176.870 -0.059 0.000 1.076 26 L CA 1.654 56.475 54.840 -0.032 0.000 0.749 26 L CB -0.067 41.983 42.059 -0.015 0.000 0.893 26 L HN 0.283 nan 8.230 nan 0.000 0.432 27 N N 0.541 119.197 118.700 -0.074 0.000 2.886 27 N HA 0.325 5.067 4.740 0.004 0.000 0.285 27 N C -2.503 172.929 175.510 -0.130 0.000 1.706 27 N CA -0.957 52.042 53.050 -0.084 0.000 0.904 27 N CB 0.280 38.741 38.487 -0.043 0.000 1.224 27 N HN 0.265 nan 8.380 nan 0.000 0.488 28 P HA 0.227 nan 4.420 nan 0.000 0.282 28 P C 0.536 177.714 177.300 -0.204 0.000 1.249 28 P CA -0.185 62.706 63.100 -0.350 0.000 0.806 28 P CB 2.304 33.469 31.700 -0.891 0.000 0.984 29 E N 1.307 121.486 120.200 -0.035 0.000 2.110 29 E HA 0.052 4.404 4.350 0.004 0.000 0.193 29 E C -0.018 176.709 176.600 0.211 0.000 0.950 29 E CA 0.478 56.923 56.400 0.076 0.000 0.840 29 E CB 0.429 30.155 29.700 0.044 0.000 0.809 29 E HN 0.612 nan 8.360 nan 0.000 0.465 30 S N -0.964 114.849 115.700 0.188 0.000 2.587 30 S HA 0.515 4.987 4.470 0.004 0.000 0.269 30 S C -0.876 173.829 174.600 0.175 0.000 1.154 30 S CA -0.988 57.308 58.200 0.159 0.000 0.824 30 S CB 1.087 64.315 63.200 0.046 0.000 1.118 30 S HN 0.264 nan 8.310 nan 0.000 0.462 31 F N -1.084 118.919 119.950 0.088 0.000 2.685 31 F HA 1.013 5.542 4.527 0.003 0.000 0.315 31 F C -0.850 174.925 175.800 -0.042 0.000 1.126 31 F CA -0.987 57.012 58.000 -0.001 0.000 0.950 31 F CB 1.155 40.127 39.000 -0.048 0.000 1.360 31 F HN 1.039 nan 8.300 nan 0.000 0.469 32 A N 1.753 124.764 122.820 0.318 0.000 2.486 32 A HA 0.831 5.153 4.320 0.004 0.000 0.300 32 A C -1.665 176.031 177.584 0.186 0.000 1.048 32 A CA -0.727 51.414 52.037 0.173 0.000 0.696 32 A CB 1.431 20.474 19.000 0.072 0.000 1.278 32 A HN 0.792 nan 8.150 nan 0.000 0.405 33 I N 1.613 122.265 120.570 0.137 0.000 2.447 33 I HA 0.474 4.646 4.170 0.004 0.000 0.287 33 I C -0.211 175.920 176.117 0.023 0.000 1.023 33 I CA -0.196 61.162 61.300 0.096 0.000 1.083 33 I CB 2.310 40.383 38.000 0.122 0.000 1.245 33 I HN 0.545 nan 8.210 nan 0.000 0.434 34 S N 6.406 122.107 115.700 0.003 0.000 2.568 34 S HA 0.701 5.173 4.470 0.004 0.000 0.293 34 S C -0.666 173.893 174.600 -0.068 0.000 1.089 34 S CA -0.733 57.434 58.200 -0.054 0.000 0.945 34 S CB 2.156 65.335 63.200 -0.035 0.000 1.077 34 S HN 0.352 nan 8.310 nan 0.000 0.485 35 L N 2.624 123.771 121.223 -0.127 0.000 2.313 35 L HA 0.687 5.029 4.340 0.004 0.000 0.283 35 L C 0.117 176.952 176.870 -0.058 0.000 1.013 35 L CA -0.448 54.326 54.840 -0.110 0.000 0.816 35 L CB 1.765 43.701 42.059 -0.206 0.000 1.236 35 L HN 0.837 nan 8.230 nan 0.000 0.419 36 T N -1.282 113.257 114.554 -0.024 0.000 2.883 36 T HA 0.435 4.787 4.350 0.004 0.000 0.296 36 T C -0.591 174.116 174.700 0.012 0.000 1.117 36 T CA -0.669 61.431 62.100 -0.001 0.000 1.006 36 T CB 1.654 70.518 68.868 -0.006 0.000 1.191 36 T HN 0.492 nan 8.240 nan 0.000 0.508 37 C N 2.611 121.924 119.300 0.023 0.000 2.200 37 C HA 0.847 5.309 4.460 0.004 0.000 0.328 37 C C 1.495 176.501 174.990 0.027 0.000 1.148 37 C CA 0.509 59.544 59.018 0.029 0.000 1.624 37 C CB -1.272 26.489 27.740 0.034 0.000 2.167 37 C HN 1.492 nan 8.230 nan 0.000 0.484 38 G N 4.492 113.312 108.800 0.034 0.000 2.860 38 G HA2 -0.130 3.833 3.960 0.004 0.000 0.553 38 G HA3 -0.130 3.833 3.960 0.004 0.000 0.553 38 G C -0.054 174.858 174.900 0.019 0.000 1.439 38 G CA 0.232 45.356 45.100 0.039 0.000 0.879 38 G HN 0.790 nan 8.290 nan 0.000 0.545 39 D N -1.107 119.299 120.400 0.010 0.000 2.402 39 D HA 0.346 4.988 4.640 0.004 0.000 0.216 39 D C 1.024 177.314 176.300 -0.018 0.000 1.128 39 D CA 0.579 54.570 54.000 -0.014 0.000 0.833 39 D CB 0.310 41.088 40.800 -0.037 0.000 0.971 39 D HN 0.627 nan 8.370 nan 0.000 0.503 40 S N 0.070 115.766 115.700 -0.007 0.000 2.552 40 S HA -0.017 4.455 4.470 0.004 0.000 0.289 40 S C 0.945 175.541 174.600 -0.006 0.000 1.304 40 S CA 0.044 58.240 58.200 -0.006 0.000 1.063 40 S CB 0.709 63.909 63.200 -0.000 0.000 0.848 40 S HN 0.159 nan 8.310 nan 0.000 0.499 41 E N 1.881 122.077 120.200 -0.007 0.000 2.421 41 E HA 0.126 4.478 4.350 0.004 0.000 0.209 41 E C -0.482 176.117 176.600 -0.001 0.000 0.871 41 E CA 0.267 56.664 56.400 -0.005 0.000 1.064 41 E CB 0.448 30.143 29.700 -0.008 0.000 1.075 41 E HN 0.737 nan 8.360 nan 0.000 0.513 42 D N 1.630 122.029 120.400 -0.001 0.000 2.363 42 D HA 0.209 4.851 4.640 0.004 0.000 0.258 42 D C -2.497 173.804 176.300 0.001 0.000 1.259 42 D CA -1.420 52.581 54.000 0.001 0.000 0.921 42 D CB 1.061 41.862 40.800 0.001 0.000 1.201 42 D HN -0.135 nan 8.370 nan 0.000 0.524 43 P HA 0.562 nan 4.420 nan 0.000 0.289 43 P C -2.896 174.407 177.300 0.005 0.000 1.293 43 P CA -1.786 61.317 63.100 0.005 0.000 0.897 43 P CB 1.175 32.879 31.700 0.006 0.000 1.166 44 P HA 0.125 nan 4.420 nan 0.000 0.271 44 P C -0.155 177.150 177.300 0.008 0.000 1.216 44 P CA -0.041 63.062 63.100 0.006 0.000 0.771 44 P CB 0.397 32.102 31.700 0.007 0.000 0.864 45 A N 3.557 126.381 122.820 0.006 0.000 2.547 45 A HA 0.001 4.323 4.320 0.004 0.000 0.233 45 A C 0.312 177.906 177.584 0.016 0.000 1.067 45 A CA 0.097 52.140 52.037 0.011 0.000 0.763 45 A CB -0.539 18.466 19.000 0.008 0.000 1.007 45 A HN 0.511 nan 8.150 nan 0.000 0.506 46 D N 0.458 120.872 120.400 0.023 0.000 2.493 46 D HA 0.277 4.919 4.640 0.004 0.000 0.240 46 D C -0.197 176.123 176.300 0.033 0.000 1.142 46 D CA 0.549 54.568 54.000 0.032 0.000 0.872 46 D CB 0.623 41.447 40.800 0.039 0.000 1.173 46 D HN 0.163 nan 8.370 nan 0.000 0.467 47 V N 2.705 122.641 119.914 0.037 0.000 2.350 47 V HA 0.341 4.463 4.120 0.004 0.000 0.276 47 V C 1.209 177.341 176.094 0.062 0.000 1.028 47 V CA -0.462 61.854 62.300 0.027 0.000 0.860 47 V CB 1.206 33.032 31.823 0.006 0.000 0.990 47 V HN 0.690 nan 8.190 nan 0.000 0.453 48 A N 5.257 128.119 122.820 0.069 0.000 1.898 48 A HA 0.284 4.606 4.320 0.004 0.000 0.214 48 A C 0.788 178.444 177.584 0.120 0.000 1.183 48 A CA 1.166 53.308 52.037 0.176 0.000 0.622 48 A CB 0.123 19.271 19.000 0.247 0.000 0.824 48 A HN 0.708 nan 8.150 nan 0.000 0.444 49 I N -0.966 119.515 120.570 -0.149 0.000 2.680 49 I HA 0.320 4.492 4.170 0.004 0.000 0.291 49 I C -1.789 174.137 176.117 -0.320 0.000 1.244 49 I CA -0.552 60.472 61.300 -0.459 0.000 1.042 49 I CB 1.963 39.515 38.000 -0.747 0.000 1.277 49 I HN 0.242 nan 8.210 nan 0.000 0.423 50 E N 7.531 127.552 120.200 -0.298 0.000 2.165 50 E HA 0.371 4.723 4.350 0.004 0.000 0.266 50 E C -2.020 174.473 176.600 -0.179 0.000 0.889 50 E CA -0.840 55.458 56.400 -0.170 0.000 0.756 50 E CB 2.160 31.801 29.700 -0.098 0.000 1.131 50 E HN 0.567 nan 8.360 nan 0.000 0.411 51 L N 4.737 125.902 121.223 -0.097 0.000 2.287 51 L HA 0.462 4.804 4.340 0.004 0.000 0.287 51 L C -1.104 175.735 176.870 -0.052 0.000 1.022 51 L CA -0.193 54.614 54.840 -0.056 0.000 0.814 51 L CB 1.158 43.273 42.059 0.093 0.000 1.217 51 L HN 0.473 nan 8.230 nan 0.000 0.420 52 K N 4.786 125.123 120.400 -0.105 0.000 2.450 52 K HA 0.770 5.092 4.320 0.004 0.000 0.257 52 K C -1.183 175.290 176.600 -0.212 0.000 0.953 52 K CA -0.580 55.627 56.287 -0.133 0.000 0.844 52 K CB 1.429 33.873 32.500 -0.093 0.000 1.103 52 K HN 0.817 nan 8.250 nan 0.000 0.429 53 A N 4.057 126.621 122.820 -0.427 0.000 2.269 53 A HA 0.412 4.734 4.320 0.004 0.000 0.302 53 A C -0.656 176.695 177.584 -0.388 0.000 1.266 53 A CA -0.590 51.150 52.037 -0.496 0.000 0.894 53 A CB 0.604 18.909 19.000 -1.158 0.000 1.147 53 A HN 0.449 nan 8.150 nan 0.000 0.537 54 V N 3.905 123.672 119.914 -0.245 0.000 2.347 54 V HA 0.256 4.378 4.120 0.004 0.000 0.280 54 V C 0.378 176.264 176.094 -0.347 0.000 1.021 54 V CA -0.072 62.113 62.300 -0.192 0.000 0.847 54 V CB 0.665 32.402 31.823 -0.142 0.000 0.990 54 V HN 0.911 nan 8.190 nan 0.000 0.444 55 F N 1.871 121.721 119.950 -0.166 0.000 2.234 55 F HA -0.081 4.448 4.527 0.003 0.000 0.296 55 F C 2.576 178.229 175.800 -0.245 0.000 1.089 55 F CA 1.733 59.610 58.000 -0.206 0.000 1.343 55 F CB -0.262 38.727 39.000 -0.017 0.000 1.040 55 F HN 0.600 nan 8.300 nan 0.000 0.498 56 T N -0.136 114.415 114.554 -0.004 0.000 2.652 56 T HA -0.202 4.150 4.350 0.004 0.000 0.267 56 T C 1.292 175.926 174.700 -0.110 0.000 1.039 56 T CA 2.076 64.155 62.100 -0.036 0.000 1.153 56 T CB -0.397 68.460 68.868 -0.018 0.000 0.863 56 T HN 0.335 nan 8.240 nan 0.000 0.428 57 D N -0.531 119.769 120.400 -0.166 0.000 2.424 57 D HA 0.141 4.783 4.640 0.004 0.000 0.220 57 D C 0.174 176.293 176.300 -0.302 0.000 1.150 57 D CA -0.361 53.531 54.000 -0.180 0.000 0.831 57 D CB -0.667 40.061 40.800 -0.121 0.000 0.981 57 D HN 0.462 nan 8.370 nan 0.000 0.500 58 R N 0.199 120.362 120.500 -0.562 0.000 3.205 58 R HA -0.149 4.193 4.340 0.004 0.000 0.249 58 R C -0.677 175.245 176.300 -0.630 0.000 0.937 58 R CA 0.493 55.917 56.100 -1.127 0.000 0.641 58 R CB -1.624 28.205 30.300 -0.785 0.000 1.114 58 R HN 0.313 nan 8.270 nan 0.000 0.451 59 Q N 0.746 120.296 119.800 -0.417 0.000 2.306 59 Q HA 0.499 4.841 4.340 0.004 0.000 0.265 59 Q C -0.056 175.959 176.000 0.026 0.000 1.022 59 Q CA -0.705 55.026 55.803 -0.120 0.000 0.853 59 Q CB 1.865 30.522 28.738 -0.134 0.000 1.327 59 Q HN 0.304 nan 8.270 nan 0.000 0.449 60 L N 3.454 124.675 121.223 -0.005 0.000 2.324 60 L HA 0.463 4.805 4.340 0.004 0.000 0.274 60 L C -0.563 176.185 176.870 -0.203 0.000 1.012 60 L CA -0.371 54.415 54.840 -0.091 0.000 0.859 60 L CB 0.707 42.702 42.059 -0.108 0.000 1.224 60 L HN 0.294 nan 8.230 nan 0.000 0.429 61 L N 3.815 124.931 121.223 -0.178 0.000 2.282 61 L HA 0.543 4.885 4.340 0.004 0.000 0.288 61 L C -0.266 176.486 176.870 -0.196 0.000 1.033 61 L CA -0.662 54.077 54.840 -0.167 0.000 0.807 61 L CB 1.371 43.365 42.059 -0.109 0.000 1.209 61 L HN 0.524 nan 8.230 nan 0.000 0.423 62 R N 2.429 122.815 120.500 -0.190 0.000 2.599 62 R HA 0.598 4.940 4.340 0.004 0.000 0.295 62 R C -0.774 175.534 176.300 0.014 0.000 0.963 62 R CA -0.648 55.347 56.100 -0.175 0.000 0.883 62 R CB 1.563 31.724 30.300 -0.232 0.000 1.171 62 R HN 0.485 nan 8.270 nan 0.000 0.450 63 N N -0.676 117.998 118.700 -0.044 0.000 3.020 63 N HA 0.453 5.195 4.740 0.004 0.000 0.248 63 N C -1.534 174.014 175.510 0.063 0.000 1.480 63 N CA -0.454 52.662 53.050 0.110 0.000 0.874 63 N CB 2.053 40.576 38.487 0.060 0.000 1.433 63 N HN 0.596 nan 8.380 nan 0.000 0.530 64 S N -1.041 114.769 115.700 0.182 0.000 2.709 64 S HA 0.769 5.241 4.470 0.004 0.000 0.302 64 S C -1.037 173.622 174.600 0.097 0.000 1.127 64 S CA -0.659 57.635 58.200 0.156 0.000 0.905 64 S CB 1.587 64.962 63.200 0.293 0.000 1.151 64 S HN 0.652 nan 8.310 nan 0.000 0.510 65 C N 1.437 120.784 119.300 0.079 0.000 2.599 65 C HA 0.693 5.155 4.460 0.004 0.000 0.354 65 C C -1.504 173.520 174.990 0.057 0.000 1.092 65 C CA -0.533 58.518 59.018 0.056 0.000 1.280 65 C CB -0.875 26.886 27.740 0.035 0.000 1.829 65 C HN 0.849 nan 8.230 nan 0.000 0.454 66 I N 5.448 126.050 120.570 0.054 0.000 2.439 66 I HA 0.332 4.505 4.170 0.004 0.000 0.285 66 I C 0.703 176.841 176.117 0.035 0.000 1.021 66 I CA -0.073 61.256 61.300 0.048 0.000 1.091 66 I CB 1.892 39.924 38.000 0.055 0.000 1.242 66 I HN 0.766 nan 8.210 nan 0.000 0.439 67 S N 4.534 120.252 115.700 0.029 0.000 3.631 67 S HA -0.201 4.271 4.470 0.004 0.000 0.366 67 S C 1.219 175.831 174.600 0.020 0.000 0.993 67 S CA 0.880 59.093 58.200 0.023 0.000 1.167 67 S CB -1.147 62.065 63.200 0.021 0.000 0.909 67 S HN 1.382 nan 8.310 nan 0.000 0.478 68 G N 0.161 108.974 108.800 0.021 0.000 2.184 68 G HA2 -0.325 3.637 3.960 0.004 0.000 0.264 68 G HA3 -0.325 3.637 3.960 0.004 0.000 0.264 68 G C -0.281 174.631 174.900 0.020 0.000 0.975 68 G CA 0.631 45.742 45.100 0.018 0.000 0.642 68 G HN 0.795 nan 8.290 nan 0.000 0.536 69 E N 0.646 120.861 120.200 0.024 0.000 2.109 69 E HA 0.474 4.826 4.350 0.004 0.000 0.278 69 E C 0.607 177.228 176.600 0.034 0.000 0.954 69 E CA -0.860 55.555 56.400 0.026 0.000 0.779 69 E CB 0.509 30.224 29.700 0.025 0.000 1.093 69 E HN 0.399 nan 8.360 nan 0.000 0.401 70 R N 2.313 122.832 120.500 0.032 0.000 2.490 70 R HA 0.273 4.616 4.340 0.004 0.000 0.280 70 R C 0.598 176.926 176.300 0.046 0.000 1.077 70 R CA -0.090 56.035 56.100 0.041 0.000 1.065 70 R CB 1.162 31.480 30.300 0.031 0.000 1.003 70 R HN 0.579 nan 8.270 nan 0.000 0.470 71 G N 0.702 109.543 108.800 0.068 0.000 2.531 71 G HA2 -0.004 3.958 3.960 0.004 0.000 0.253 71 G HA3 -0.004 3.958 3.960 0.004 0.000 0.253 71 G C -0.748 174.187 174.900 0.058 0.000 1.439 71 G CA -0.431 44.709 45.100 0.067 0.000 1.056 71 G HN 0.626 nan 8.290 nan 0.000 0.555 72 E N 0.457 120.688 120.200 0.052 0.000 2.217 72 E HA 0.076 4.428 4.350 0.004 0.000 0.279 72 E C -0.114 176.522 176.600 0.061 0.000 1.068 72 E CA -0.118 56.303 56.400 0.035 0.000 0.882 72 E CB 0.407 30.112 29.700 0.008 0.000 1.039 72 E HN 0.413 nan 8.360 nan 0.000 0.418 73 E N 4.316 124.541 120.200 0.042 0.000 2.360 73 E HA -0.005 4.347 4.350 0.004 0.000 0.269 73 E C -0.771 175.844 176.600 0.025 0.000 1.022 73 E CA 0.067 56.490 56.400 0.039 0.000 0.887 73 E CB 0.733 30.437 29.700 0.006 0.000 0.990 73 E HN 0.523 nan 8.360 nan 0.000 0.426 74 Q N 1.959 121.779 119.800 0.034 0.000 2.342 74 Q HA 0.282 4.624 4.340 0.004 0.000 0.267 74 Q C -0.198 175.753 176.000 -0.080 0.000 1.038 74 Q CA -0.456 55.346 55.803 -0.003 0.000 0.832 74 Q CB 2.056 30.823 28.738 0.048 0.000 1.323 74 Q HN 0.690 nan 8.270 nan 0.000 0.448 75 S N -0.981 114.667 115.700 -0.086 0.000 2.744 75 S HA 0.279 4.751 4.470 0.004 0.000 0.265 75 S C 0.557 175.098 174.600 -0.098 0.000 1.065 75 S CA -0.123 58.011 58.200 -0.111 0.000 1.191 75 S CB 0.523 63.678 63.200 -0.076 0.000 1.150 75 S HN 0.642 nan 8.310 nan 0.000 0.646 76 A N 2.768 125.548 122.820 -0.067 0.000 2.566 76 A HA 0.524 4.846 4.320 0.004 0.000 0.245 76 A C 0.239 177.800 177.584 -0.038 0.000 1.056 76 A CA 0.015 52.031 52.037 -0.035 0.000 0.757 76 A CB -0.783 18.215 19.000 -0.004 0.000 0.979 76 A HN 1.021 nan 8.150 nan 0.000 0.508 77 I N 0.471 121.024 120.570 -0.028 0.000 2.802 77 I HA 0.568 4.740 4.170 0.004 0.000 0.298 77 I C -1.879 174.223 176.117 -0.026 0.000 1.176 77 I CA -2.032 59.244 61.300 -0.041 0.000 1.025 77 I CB 2.121 40.087 38.000 -0.057 0.000 1.243 77 I HN 0.399 nan 8.210 nan 0.000 0.424 78 P HA 0.089 nan 4.420 nan 0.000 0.227 78 P C -0.678 176.718 177.300 0.159 0.000 1.161 78 P CA 1.153 64.275 63.100 0.037 0.000 0.788 78 P CB 0.004 31.735 31.700 0.051 0.000 0.822 79 Y N -3.812 116.494 120.300 0.011 0.000 2.841 79 Y HA 0.506 5.058 4.550 0.004 0.000 0.373 79 Y C -2.010 173.920 175.900 0.050 0.000 1.170 79 Y CA -2.122 55.992 58.100 0.023 0.000 1.196 79 Y CB -0.220 38.233 38.460 -0.012 0.000 1.433 79 Y HN -0.209 nan 8.280 nan 0.000 0.479 80 F N 5.197 125.188 119.950 0.069 0.000 2.415 80 F HA 0.743 5.272 4.527 0.003 0.000 0.348 80 F C -2.095 173.733 175.800 0.047 0.000 1.119 80 F CA -2.369 55.603 58.000 -0.047 0.000 1.069 80 F CB 2.273 41.234 39.000 -0.064 0.000 1.124 80 F HN 0.419 nan 8.300 nan 0.000 0.472 81 P HA 0.138 nan 4.420 nan 0.000 0.277 81 P C -0.583 176.363 177.300 -0.591 0.000 1.260 81 P CA 0.350 63.166 63.100 -0.472 0.000 0.878 81 P CB 0.479 31.736 31.700 -0.739 0.000 1.319 82 F N 0.829 120.426 119.950 -0.588 0.000 2.397 82 F HA 0.436 4.964 4.527 0.003 0.000 0.331 82 F C 0.900 176.871 175.800 0.286 0.000 1.090 82 F CA -0.865 57.053 58.000 -0.137 0.000 1.065 82 F CB 1.047 39.927 39.000 -0.200 0.000 1.184 82 F HN -0.337 nan 8.300 nan 0.000 0.499 83 I N 3.825 124.742 120.570 0.577 0.000 2.447 83 I HA 0.310 4.482 4.170 0.004 0.000 0.287 83 I C -2.485 173.861 176.117 0.381 0.000 1.023 83 I CA -2.381 59.192 61.300 0.454 0.000 1.083 83 I CB 2.092 40.261 38.000 0.282 0.000 1.245 83 I HN 0.269 nan 8.210 nan 0.000 0.434 84 P HA -0.084 nan 4.420 nan 0.000 0.261 84 P C 0.045 177.400 177.300 0.091 0.000 1.165 84 P CA 0.727 63.865 63.100 0.064 0.000 0.759 84 P CB 0.282 31.992 31.700 0.016 0.000 0.772 85 D N 0.130 120.568 120.400 0.064 0.000 3.012 85 D HA -0.209 4.433 4.640 0.004 0.000 0.222 85 D C -0.249 176.110 176.300 0.099 0.000 1.167 85 D CA 1.357 55.396 54.000 0.064 0.000 0.854 85 D CB -0.967 39.858 40.800 0.041 0.000 1.107 85 D HN 0.295 nan 8.370 nan 0.000 0.421 86 Q N -0.032 119.866 119.800 0.163 0.000 2.337 86 Q HA 0.534 4.876 4.340 0.004 0.000 0.266 86 Q C -2.510 173.625 176.000 0.226 0.000 1.023 86 Q CA -1.944 53.967 55.803 0.181 0.000 0.829 86 Q CB 1.904 30.770 28.738 0.214 0.000 1.306 86 Q HN -0.013 nan 8.270 nan 0.000 0.449 87 P HA 0.148 nan 4.420 nan 0.000 0.271 87 P C -1.084 176.343 177.300 0.212 0.000 1.218 87 P CA 0.054 63.202 63.100 0.080 0.000 0.780 87 P CB 0.289 31.989 31.700 0.000 0.000 0.901 88 F N -0.478 119.541 119.950 0.115 0.000 2.650 88 F HA 0.755 5.284 4.527 0.003 0.000 0.320 88 F C -0.733 175.136 175.800 0.115 0.000 1.091 88 F CA -1.615 56.492 58.000 0.178 0.000 0.962 88 F CB 1.947 41.187 39.000 0.399 0.000 1.363 88 F HN 0.225 nan 8.300 nan 0.000 0.482 89 R N 2.424 123.136 120.500 0.352 0.000 2.500 89 R HA 0.663 5.005 4.340 0.004 0.000 0.299 89 R C -2.379 174.135 176.300 0.357 0.000 1.038 89 R CA -0.561 55.665 56.100 0.209 0.000 0.903 89 R CB 1.850 32.194 30.300 0.073 0.000 1.177 89 R HN 0.771 nan 8.270 nan 0.000 0.455 90 V N 4.125 124.294 119.914 0.424 0.000 2.439 90 V HA 0.326 4.448 4.120 0.004 0.000 0.282 90 V C -0.221 175.988 176.094 0.192 0.000 1.039 90 V CA -0.373 62.123 62.300 0.328 0.000 0.913 90 V CB 1.644 33.696 31.823 0.382 0.000 0.983 90 V HN 0.774 nan 8.190 nan 0.000 0.460 91 E N 4.851 125.156 120.200 0.175 0.000 2.216 91 E HA 0.506 4.858 4.350 0.004 0.000 0.260 91 E C -1.180 175.531 176.600 0.185 0.000 0.880 91 E CA -0.431 56.053 56.400 0.139 0.000 0.765 91 E CB 2.264 32.000 29.700 0.061 0.000 1.174 91 E HN 0.557 nan 8.360 nan 0.000 0.417 92 I N 4.063 124.707 120.570 0.124 0.000 2.306 92 I HA 0.167 4.339 4.170 0.004 0.000 0.288 92 I C -0.657 175.576 176.117 0.194 0.000 1.036 92 I CA -0.801 60.569 61.300 0.117 0.000 1.221 92 I CB 0.548 38.552 38.000 0.006 0.000 1.385 92 I HN 0.277 nan 8.210 nan 0.000 0.472 93 L N 7.953 129.332 121.223 0.259 0.000 2.260 93 L HA 0.352 4.694 4.340 0.004 0.000 0.289 93 L C -0.227 176.816 176.870 0.289 0.000 1.057 93 L CA -0.011 54.977 54.840 0.247 0.000 0.811 93 L CB 1.016 43.243 42.059 0.281 0.000 1.184 93 L HN 0.714 nan 8.230 nan 0.000 0.429 94 C N 6.294 125.761 119.300 0.279 0.000 2.464 94 C HA 0.426 4.888 4.460 0.004 0.000 0.370 94 C C 0.394 175.444 174.990 0.100 0.000 1.267 94 C CA -0.395 58.741 59.018 0.196 0.000 1.781 94 C CB -0.997 26.860 27.740 0.196 0.000 2.431 94 C HN 0.927 nan 8.230 nan 0.000 0.556 95 E N 2.845 123.072 120.200 0.045 0.000 2.281 95 E HA 0.171 4.523 4.350 0.004 0.000 0.257 95 E C -0.176 176.503 176.600 0.133 0.000 0.971 95 E CA -0.597 55.847 56.400 0.073 0.000 0.839 95 E CB 0.852 30.569 29.700 0.027 0.000 1.238 95 E HN 0.751 nan 8.360 nan 0.000 0.412 96 Y N 2.517 122.838 120.300 0.035 0.000 2.081 96 Y HA -0.134 4.418 4.550 0.004 0.000 0.280 96 Y C -0.784 175.186 175.900 0.117 0.000 1.163 96 Y CA 2.244 60.379 58.100 0.058 0.000 1.135 96 Y CB -0.643 37.839 38.460 0.037 0.000 0.970 96 Y HN 0.450 nan 8.280 nan 0.000 0.498 97 P HA 0.081 nan 4.420 nan 0.000 0.252 97 P C -0.757 176.284 177.300 -0.432 0.000 1.218 97 P CA 0.686 63.721 63.100 -0.107 0.000 0.807 97 P CB 0.471 32.238 31.700 0.111 0.000 1.072 98 R N -1.614 118.428 120.500 -0.765 0.000 2.712 98 R HA 0.407 4.749 4.340 0.004 0.000 0.272 98 R C -1.543 174.250 176.300 -0.846 0.000 1.032 98 R CA -0.830 54.586 56.100 -1.140 0.000 0.874 98 R CB -0.013 29.625 30.300 -1.103 0.000 1.256 98 R HN -0.303 nan 8.270 nan 0.000 0.468 99 F N 0.866 120.621 119.950 -0.324 0.000 2.410 99 F HA 0.467 4.996 4.527 0.004 0.000 0.348 99 F C 0.915 176.614 175.800 -0.169 0.000 1.106 99 F CA -0.439 57.518 58.000 -0.072 0.000 1.163 99 F CB 1.101 40.137 39.000 0.059 0.000 1.129 99 F HN 0.339 nan 8.300 nan 0.000 0.516 100 R N 2.305 122.817 120.500 0.020 0.000 2.338 100 R HA 0.689 5.031 4.340 0.004 0.000 0.317 100 R C -1.809 174.327 176.300 -0.273 0.000 0.968 100 R CA -0.486 55.500 56.100 -0.190 0.000 0.849 100 R CB 1.120 31.338 30.300 -0.137 0.000 1.128 100 R HN 0.559 nan 8.270 nan 0.000 0.448 101 V N 6.042 125.564 119.914 -0.652 0.000 2.384 101 V HA 0.459 4.581 4.120 0.004 0.000 0.287 101 V C -0.798 174.903 176.094 -0.656 0.000 1.020 101 V CA -0.538 61.377 62.300 -0.642 0.000 0.850 101 V CB 1.153 32.288 31.823 -1.147 0.000 0.987 101 V HN 0.594 nan 8.190 nan 0.000 0.436 102 F N 3.469 123.306 119.950 -0.188 0.000 2.480 102 F HA 0.725 5.254 4.527 0.003 0.000 0.329 102 F C 0.029 175.794 175.800 -0.057 0.000 1.091 102 F CA -0.910 57.028 58.000 -0.104 0.000 0.972 102 F CB 2.028 40.991 39.000 -0.062 0.000 1.150 102 F HN 0.157 nan 8.300 nan 0.000 0.467 103 V N 2.108 122.093 119.914 0.117 0.000 2.531 103 V HA 0.280 4.402 4.120 0.004 0.000 0.301 103 V C -0.782 175.391 176.094 0.131 0.000 1.034 103 V CA -1.198 61.147 62.300 0.074 0.000 0.865 103 V CB 1.514 33.219 31.823 -0.196 0.000 0.995 103 V HN 0.810 nan 8.190 nan 0.000 0.424 104 D N 4.039 124.523 120.400 0.140 0.000 2.701 104 D HA -0.204 4.438 4.640 0.004 0.000 0.235 104 D C 1.328 177.617 176.300 -0.018 0.000 1.155 104 D CA 1.790 55.852 54.000 0.104 0.000 0.649 104 D CB -1.136 39.757 40.800 0.154 0.000 1.050 104 D HN 1.489 nan 8.370 nan 0.000 0.425 105 G N -0.881 107.902 108.800 -0.029 0.000 2.199 105 G HA2 -0.313 3.649 3.960 0.004 0.000 0.254 105 G HA3 -0.313 3.649 3.960 0.004 0.000 0.254 105 G C 0.107 174.936 174.900 -0.119 0.000 0.982 105 G CA 0.402 45.407 45.100 -0.157 0.000 0.632 105 G HN 0.635 nan 8.290 nan 0.000 0.529 106 H N 0.482 119.695 119.070 0.237 0.000 2.457 106 H HA 0.443 5.002 4.556 0.004 0.000 0.335 106 H C 0.276 175.696 175.328 0.154 0.000 1.115 106 H CA -0.426 55.758 56.048 0.225 0.000 1.219 106 H CB 1.280 31.164 29.762 0.204 0.000 1.471 106 H HN 0.369 nan 8.280 nan 0.000 0.491 107 Q N 2.786 122.664 119.800 0.131 0.000 2.289 107 Q HA 0.015 4.357 4.340 0.004 0.000 0.273 107 Q C 0.143 175.991 176.000 -0.253 0.000 1.029 107 Q CA -0.235 55.340 55.803 -0.380 0.000 0.896 107 Q CB 0.605 29.138 28.738 -0.342 0.000 1.182 107 Q HN 0.511 nan 8.270 nan 0.000 0.385 108 L N 4.991 125.992 121.223 -0.370 0.000 2.445 108 L HA 0.302 4.644 4.340 0.004 0.000 0.207 108 L C 0.134 176.972 176.870 -0.053 0.000 1.053 108 L CA 1.047 55.745 54.840 -0.238 0.000 0.841 108 L CB -0.028 41.907 42.059 -0.207 0.000 1.074 108 L HN 0.702 nan 8.230 nan 0.000 0.479 109 F N -2.640 117.192 119.950 -0.198 0.000 2.741 109 F HA 0.571 5.100 4.527 0.003 0.000 0.311 109 F C -1.502 174.231 175.800 -0.112 0.000 1.149 109 F CA -1.481 56.448 58.000 -0.117 0.000 0.930 109 F CB 0.683 39.649 39.000 -0.056 0.000 1.312 109 F HN -0.288 nan 8.300 nan 0.000 0.450 110 D N 1.143 121.630 120.400 0.146 0.000 2.252 110 D HA 0.466 5.108 4.640 0.004 0.000 0.245 110 D C -1.778 174.688 176.300 0.275 0.000 1.009 110 D CA -0.039 53.973 54.000 0.020 0.000 0.870 110 D CB 2.494 43.194 40.800 -0.166 0.000 1.251 110 D HN 0.604 nan 8.370 nan 0.000 0.460 111 F N 2.199 122.152 119.950 0.005 0.000 2.553 111 F HA 0.312 4.841 4.527 0.003 0.000 0.335 111 F C -1.175 174.546 175.800 -0.132 0.000 1.148 111 F CA -0.748 57.321 58.000 0.114 0.000 0.963 111 F CB 0.618 39.816 39.000 0.329 0.000 1.217 111 F HN 0.200 nan 8.300 nan 0.000 0.441 112 Y N 4.595 124.674 120.300 -0.368 0.000 2.425 112 Y HA 0.165 4.717 4.550 0.003 0.000 0.331 112 Y C 0.822 176.527 175.900 -0.326 0.000 1.157 112 Y CA -0.132 57.742 58.100 -0.376 0.000 1.372 112 Y CB 0.255 38.542 38.460 -0.287 0.000 1.253 112 Y HN 0.393 nan 8.280 nan 0.000 0.536 113 H N 4.096 123.165 119.070 -0.001 0.000 3.070 113 H HA 0.048 4.606 4.556 0.004 0.000 0.313 113 H C 0.526 175.881 175.328 0.045 0.000 0.997 113 H CA 0.543 56.605 56.048 0.023 0.000 1.438 113 H CB 0.685 30.380 29.762 -0.111 0.000 1.455 113 H HN 0.742 nan 8.280 nan 0.000 0.575 114 R N 2.502 123.162 120.500 0.266 0.000 2.121 114 R HA 0.242 4.584 4.340 0.004 0.000 0.206 114 R C 0.577 176.966 176.300 0.149 0.000 1.094 114 R CA 0.093 56.293 56.100 0.167 0.000 1.055 114 R CB 0.509 30.917 30.300 0.181 0.000 0.964 114 R HN 0.420 nan 8.270 nan 0.000 0.473 115 I N 2.730 123.414 120.570 0.189 0.000 2.452 115 I HA -0.054 4.119 4.170 0.004 0.000 0.287 115 I C 0.977 177.123 176.117 0.050 0.000 1.079 115 I CA 0.092 61.462 61.300 0.116 0.000 1.387 115 I CB 1.215 39.292 38.000 0.128 0.000 1.404 115 I HN 0.219 nan 8.210 nan 0.000 0.522 116 Q N 3.203 123.007 119.800 0.006 0.000 2.376 116 Q HA 0.017 4.359 4.340 0.004 0.000 0.206 116 Q C 0.949 176.900 176.000 -0.083 0.000 0.921 116 Q CA 0.470 56.238 55.803 -0.057 0.000 0.911 116 Q CB 0.045 28.764 28.738 -0.031 0.000 1.032 116 Q HN 0.757 nan 8.270 nan 0.000 0.510 117 T N -0.719 113.813 114.554 -0.038 0.000 3.781 117 T HA 0.344 4.697 4.350 0.004 0.000 0.286 117 T C 1.353 176.032 174.700 -0.034 0.000 1.277 117 T CA -0.160 61.924 62.100 -0.027 0.000 1.136 117 T CB -0.325 68.542 68.868 -0.001 0.000 1.202 117 T HN 0.036 nan 8.240 nan 0.000 0.884 118 L N 1.846 123.023 121.223 -0.077 0.000 2.093 118 L HA -0.094 4.248 4.340 0.004 0.000 0.208 118 L C 2.955 179.815 176.870 -0.017 0.000 1.085 118 L CA 1.355 56.145 54.840 -0.084 0.000 0.755 118 L CB -0.684 41.275 42.059 -0.167 0.000 0.904 118 L HN 0.709 nan 8.230 nan 0.000 0.435 119 S N 0.027 115.721 115.700 -0.010 0.000 2.474 119 S HA -0.061 4.411 4.470 0.004 0.000 0.235 119 S C 1.987 176.595 174.600 0.014 0.000 0.997 119 S CA 0.669 58.873 58.200 0.007 0.000 0.949 119 S CB -0.246 62.960 63.200 0.011 0.000 0.766 119 S HN 0.343 nan 8.310 nan 0.000 0.517 120 A N 1.256 124.085 122.820 0.016 0.000 2.167 120 A HA 0.379 4.701 4.320 0.004 0.000 0.214 120 A C 1.017 178.618 177.584 0.027 0.000 1.151 120 A CA 0.085 52.136 52.037 0.025 0.000 0.735 120 A CB -0.575 18.440 19.000 0.025 0.000 0.802 120 A HN 0.621 nan 8.150 nan 0.000 0.467 121 I N 1.721 122.309 120.570 0.031 0.000 2.293 121 I HA 0.094 4.266 4.170 0.004 0.000 0.299 121 I C -0.053 176.064 176.117 -0.001 0.000 1.153 121 I CA -0.145 61.178 61.300 0.039 0.000 1.302 121 I CB 0.348 38.409 38.000 0.103 0.000 1.460 121 I HN 0.303 nan 8.210 nan 0.000 0.552 122 D N 1.933 122.311 120.400 -0.037 0.000 2.563 122 D HA 0.100 4.742 4.640 0.004 0.000 0.237 122 D C -0.018 176.161 176.300 -0.202 0.000 1.282 122 D CA -0.170 53.740 54.000 -0.150 0.000 0.816 122 D CB 0.572 41.298 40.800 -0.123 0.000 1.066 122 D HN 0.195 nan 8.370 nan 0.000 0.501 123 T N 0.967 115.471 114.554 -0.083 0.000 2.971 123 T HA 0.444 4.796 4.350 0.004 0.000 0.304 123 T C -0.756 173.923 174.700 -0.035 0.000 1.038 123 T CA -0.615 61.454 62.100 -0.051 0.000 1.007 123 T CB 2.081 70.942 68.868 -0.013 0.000 1.055 123 T HN 0.168 nan 8.240 nan 0.000 0.451 124 I N 2.906 123.467 120.570 -0.014 0.000 2.377 124 I HA 0.536 4.708 4.170 0.004 0.000 0.293 124 I C -0.771 175.368 176.117 0.037 0.000 0.987 124 I CA -0.648 60.667 61.300 0.026 0.000 1.185 124 I CB 0.725 38.771 38.000 0.076 0.000 1.341 124 I HN 0.405 nan 8.210 nan 0.000 0.455 125 K N 8.335 128.762 120.400 0.044 0.000 2.323 125 K HA 0.620 4.942 4.320 0.004 0.000 0.259 125 K C -1.337 175.334 176.600 0.117 0.000 0.947 125 K CA -0.584 55.736 56.287 0.056 0.000 0.819 125 K CB 2.317 34.825 32.500 0.013 0.000 1.109 125 K HN 0.527 nan 8.250 nan 0.000 0.429 126 I N 2.139 122.825 120.570 0.193 0.000 2.533 126 I HA 0.350 4.523 4.170 0.004 0.000 0.290 126 I C -0.757 175.449 176.117 0.149 0.000 1.056 126 I CA -0.856 60.547 61.300 0.172 0.000 1.057 126 I CB 2.060 40.164 38.000 0.173 0.000 1.240 126 I HN 0.561 nan 8.210 nan 0.000 0.423 127 N N 3.186 121.957 118.700 0.119 0.000 2.591 127 N HA 0.809 5.551 4.740 0.004 0.000 0.263 127 N C -0.446 175.139 175.510 0.125 0.000 1.308 127 N CA 0.642 53.755 53.050 0.105 0.000 0.837 127 N CB 2.491 41.030 38.487 0.086 0.000 1.548 127 N HN 0.959 nan 8.380 nan 0.000 0.493 128 G N 0.923 109.787 108.800 0.106 0.000 2.428 128 G HA2 -0.143 3.819 3.960 0.004 0.000 0.202 128 G HA3 -0.143 3.819 3.960 0.004 0.000 0.202 128 G C -1.548 173.423 174.900 0.119 0.000 1.247 128 G CA -0.390 44.788 45.100 0.131 0.000 1.020 128 G HN 0.570 nan 8.290 nan 0.000 0.529 129 D N 1.865 122.368 120.400 0.171 0.000 2.845 129 D HA 0.443 5.085 4.640 0.004 0.000 0.235 129 D C 0.800 177.149 176.300 0.080 0.000 1.158 129 D CA 0.967 55.028 54.000 0.102 0.000 0.990 129 D CB -0.414 40.421 40.800 0.058 0.000 1.094 129 D HN 0.832 nan 8.370 nan 0.000 0.486 130 L N -2.304 118.922 121.223 0.004 0.000 2.720 130 L HA 0.536 4.878 4.340 0.004 0.000 0.261 130 L C -1.591 175.242 176.870 -0.061 0.000 1.046 130 L CA -1.047 53.753 54.840 -0.067 0.000 0.886 130 L CB 2.577 44.456 42.059 -0.299 0.000 1.493 130 L HN -0.192 nan 8.230 nan 0.000 0.407 131 Q N 1.847 121.607 119.800 -0.067 0.000 2.330 131 Q HA 0.521 4.863 4.340 0.004 0.000 0.269 131 Q C -1.554 174.358 176.000 -0.147 0.000 1.022 131 Q CA -0.861 54.886 55.803 -0.093 0.000 0.796 131 Q CB 2.101 30.792 28.738 -0.077 0.000 1.271 131 Q HN 0.636 nan 8.270 nan 0.000 0.450 132 I N 4.065 124.526 120.570 -0.181 0.000 2.395 132 I HA 0.100 4.272 4.170 0.004 0.000 0.289 132 I C 1.327 177.304 176.117 -0.234 0.000 1.023 132 I CA 0.189 61.345 61.300 -0.239 0.000 1.350 132 I CB 1.084 38.908 38.000 -0.292 0.000 1.409 132 I HN 0.933 nan 8.210 nan 0.000 0.507 133 T N 2.331 116.739 114.554 -0.244 0.000 3.000 133 T HA 0.189 4.541 4.350 0.004 0.000 0.248 133 T C 0.616 175.213 174.700 -0.173 0.000 1.034 133 T CA -0.045 61.939 62.100 -0.195 0.000 1.060 133 T CB 0.692 69.446 68.868 -0.189 0.000 0.983 133 T HN 0.512 nan 8.240 nan 0.000 0.482 134 K N -0.044 120.243 120.400 -0.188 0.000 2.543 134 K HA 0.634 4.956 4.320 0.004 0.000 0.255 134 K C -2.421 174.106 176.600 -0.121 0.000 0.934 134 K CA -0.966 55.238 56.287 -0.138 0.000 0.810 134 K CB 2.320 34.750 32.500 -0.116 0.000 1.315 134 K HN 0.124 nan 8.250 nan 0.000 0.433 135 L N 2.574 123.748 121.223 -0.082 0.000 2.385 135 L HA 0.828 5.171 4.340 0.004 0.000 0.273 135 L C -0.498 176.368 176.870 -0.008 0.000 0.990 135 L CA 0.090 54.910 54.840 -0.033 0.000 0.821 135 L CB 2.063 44.121 42.059 -0.001 0.000 1.279 135 L HN 0.840 nan 8.230 nan 0.000 0.412 136 G N 0.000 108.801 108.800 0.002 0.000 5.446 136 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 136 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 136 G CA 0.000 45.104 45.100 0.006 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925