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 1y5e_1_A DATA FIRST_RESID 12 DATA SEQUENCE KEVRCKIVTI SDTRTEETDK SGQLLHELLK EAGHKVTSYE IVKDDKESIQ DATA SEQUENCE QAVLAGYHKE DVDVVLTNGG TGITKRDVTI EAVSALLDKE IVGFGELFRX DATA SEQUENCE ISYLEDIGSS AXLSRAIGGT IGRKVVFSXP GSSGAVRLAX NKLILPELGH DATA SEQUENCE ITFELHR 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.661 176.600 0.102 0.000 0.988 12 K CA 0.000 56.330 56.287 0.071 0.000 0.838 12 K CB 0.000 32.553 32.500 0.088 0.000 1.064 13 E N 3.538 123.797 120.200 0.099 0.000 2.042 13 E HA 0.178 4.528 4.350 0.000 0.000 0.260 13 E C -0.498 176.220 176.600 0.198 0.000 0.975 13 E CA -0.585 55.897 56.400 0.137 0.000 0.799 13 E CB 0.779 30.512 29.700 0.056 0.000 1.131 13 E HN 0.174 nan 8.360 nan 0.000 0.423 14 V N 4.876 124.999 119.914 0.348 0.000 2.585 14 V HA 0.096 4.216 4.120 0.000 0.000 0.296 14 V C 0.531 176.666 176.094 0.069 0.000 1.035 14 V CA 0.186 62.552 62.300 0.110 0.000 1.084 14 V CB 0.711 32.445 31.823 -0.149 0.000 0.953 14 V HN 0.629 nan 8.190 nan 0.000 0.483 15 R N 3.499 124.020 120.500 0.035 0.000 2.229 15 R HA 0.586 4.927 4.340 0.000 0.000 0.328 15 R C -0.975 175.322 176.300 -0.004 0.000 1.009 15 R CA -0.346 55.766 56.100 0.020 0.000 0.864 15 R CB 0.993 31.303 30.300 0.016 0.000 1.085 15 R HN 0.705 nan 8.270 nan 0.000 0.453 16 C N 1.896 121.186 119.300 -0.016 0.000 2.614 16 C HA 0.491 4.951 4.460 0.000 0.000 0.320 16 C C -0.198 174.780 174.990 -0.021 0.000 1.200 16 C CA -0.979 58.023 59.018 -0.027 0.000 1.700 16 C CB 1.664 29.373 27.740 -0.051 0.000 2.275 16 C HN 0.768 nan 8.230 nan 0.000 0.492 17 K N 1.763 122.161 120.400 -0.003 0.000 2.182 17 K HA 0.657 4.977 4.320 0.000 0.000 0.262 17 K C -1.136 175.483 176.600 0.032 0.000 0.957 17 K CA -0.381 55.919 56.287 0.023 0.000 0.842 17 K CB 0.609 33.128 32.500 0.032 0.000 1.099 17 K HN 0.556 nan 8.250 nan 0.000 0.438 18 I N 4.910 125.527 120.570 0.080 0.000 2.362 18 I HA 0.258 4.429 4.170 0.000 0.000 0.289 18 I C -0.630 175.613 176.117 0.210 0.000 0.994 18 I CA -0.836 60.543 61.300 0.132 0.000 1.158 18 I CB 1.482 39.556 38.000 0.124 0.000 1.315 18 I HN 0.366 nan 8.210 nan 0.000 0.451 19 V N 5.774 125.768 119.914 0.133 0.000 2.409 19 V HA 0.387 4.507 4.120 0.000 0.000 0.291 19 V C 0.198 176.353 176.094 0.102 0.000 1.020 19 V CA -0.481 61.870 62.300 0.086 0.000 0.848 19 V CB 1.863 33.712 31.823 0.042 0.000 0.990 19 V HN 0.740 nan 8.190 nan 0.000 0.430 20 T N 6.502 121.115 114.554 0.099 0.000 2.743 20 T HA 0.564 4.914 4.350 0.000 0.000 0.292 20 T C -0.025 174.704 174.700 0.047 0.000 0.972 20 T CA -0.064 62.099 62.100 0.105 0.000 0.967 20 T CB 0.489 69.457 68.868 0.166 0.000 0.926 20 T HN 0.404 nan 8.240 nan 0.000 0.459 21 I N 3.535 124.131 120.570 0.044 0.000 2.301 21 I HA 0.481 4.651 4.170 0.000 0.000 0.292 21 I C 0.450 176.584 176.117 0.028 0.000 1.046 21 I CA -0.079 61.237 61.300 0.027 0.000 1.282 21 I CB 0.694 38.710 38.000 0.026 0.000 1.409 21 I HN 0.517 nan 8.210 nan 0.000 0.484 22 S N 4.054 119.766 115.700 0.020 0.000 2.556 22 S HA 0.229 4.700 4.470 0.000 0.000 0.280 22 S C -0.367 174.241 174.600 0.013 0.000 1.141 22 S CA -0.700 57.513 58.200 0.021 0.000 0.883 22 S CB 1.528 64.746 63.200 0.031 0.000 1.103 22 S HN 0.587 nan 8.310 nan 0.000 0.453 23 D N 1.894 122.302 120.400 0.013 0.000 2.354 23 D HA 0.101 4.742 4.640 0.000 0.000 0.209 23 D C 1.717 178.024 176.300 0.011 0.000 1.015 23 D CA 1.363 55.369 54.000 0.009 0.000 0.867 23 D CB 0.478 41.283 40.800 0.009 0.000 0.933 23 D HN 0.711 nan 8.370 nan 0.000 0.520 24 T N -2.702 111.861 114.554 0.015 0.000 2.978 24 T HA 0.153 4.504 4.350 0.000 0.000 0.248 24 T C 1.129 175.841 174.700 0.021 0.000 1.018 24 T CA -0.378 61.731 62.100 0.017 0.000 1.026 24 T CB 0.810 69.689 68.868 0.018 0.000 1.032 24 T HN -0.223 nan 8.240 nan 0.000 0.485 25 R N 3.200 123.717 120.500 0.027 0.000 2.694 25 R HA 0.497 4.838 4.340 0.000 0.000 0.268 25 R C 0.610 176.931 176.300 0.034 0.000 1.061 25 R CA 0.396 56.518 56.100 0.036 0.000 1.133 25 R CB 0.402 30.733 30.300 0.052 0.000 1.020 25 R HN 0.688 nan 8.270 nan 0.000 0.475 26 T N -3.416 111.164 114.554 0.042 0.000 2.864 26 T HA 0.400 4.750 4.350 0.000 0.000 0.289 26 T C 1.263 176.005 174.700 0.069 0.000 1.082 26 T CA -0.196 61.929 62.100 0.042 0.000 1.009 26 T CB 1.331 70.216 68.868 0.029 0.000 1.234 26 T HN 0.457 nan 8.240 nan 0.000 0.526 27 E N 0.297 120.544 120.200 0.078 0.000 2.118 27 E HA -0.171 4.179 4.350 0.000 0.000 0.195 27 E C 1.654 178.289 176.600 0.059 0.000 0.992 27 E CA 2.104 58.570 56.400 0.110 0.000 0.804 27 E CB -1.179 28.584 29.700 0.104 0.000 0.741 27 E HN 0.901 nan 8.360 nan 0.000 0.458 28 E N -0.317 119.906 120.200 0.039 0.000 2.274 28 E HA -0.027 4.324 4.350 0.000 0.000 0.194 28 E C 2.169 178.781 176.600 0.020 0.000 0.996 28 E CA 1.535 57.947 56.400 0.021 0.000 0.840 28 E CB 0.255 29.965 29.700 0.016 0.000 0.772 28 E HN 0.701 nan 8.360 nan 0.000 0.491 29 T N -2.598 111.974 114.554 0.031 0.000 3.040 29 T HA 0.059 4.409 4.350 0.000 0.000 0.266 29 T C 0.444 175.167 174.700 0.040 0.000 1.005 29 T CA -0.380 61.738 62.100 0.029 0.000 0.906 29 T CB 0.116 69.000 68.868 0.028 0.000 1.082 29 T HN -0.173 nan 8.240 nan 0.000 0.531 30 D N 2.100 122.535 120.400 0.057 0.000 2.498 30 D HA 0.212 4.852 4.640 0.000 0.000 0.229 30 D C 1.178 177.507 176.300 0.049 0.000 1.188 30 D CA -0.078 53.969 54.000 0.079 0.000 1.028 30 D CB 0.487 41.381 40.800 0.156 0.000 1.087 30 D HN 0.303 nan 8.370 nan 0.000 0.510 31 K N 0.507 120.930 120.400 0.039 0.000 2.026 31 K HA -0.100 4.220 4.320 0.000 0.000 0.208 31 K C 1.907 178.529 176.600 0.037 0.000 1.048 31 K CA 0.996 57.299 56.287 0.027 0.000 0.929 31 K CB 0.064 32.581 32.500 0.027 0.000 0.713 31 K HN 0.210 nan 8.250 nan 0.000 0.439 32 S N 0.461 116.195 115.700 0.056 0.000 2.368 32 S HA -0.107 4.363 4.470 0.000 0.000 0.225 32 S C 2.102 176.753 174.600 0.085 0.000 1.030 32 S CA 1.355 59.595 58.200 0.067 0.000 0.999 32 S CB -0.458 62.786 63.200 0.074 0.000 0.844 32 S HN 0.567 nan 8.310 nan 0.000 0.459 33 G N 0.900 109.768 108.800 0.112 0.000 2.422 33 G HA2 -0.256 3.705 3.960 0.000 0.000 0.218 33 G HA3 -0.256 3.705 3.960 0.000 0.000 0.218 33 G C 1.285 176.255 174.900 0.116 0.000 1.146 33 G CA 0.904 46.094 45.100 0.151 0.000 0.769 33 G HN 0.539 nan 8.290 nan 0.000 0.547 34 Q N -0.563 119.229 119.800 -0.013 0.000 2.079 34 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 34 Q C 2.408 178.424 176.000 0.025 0.000 0.974 34 Q CA 1.103 56.850 55.803 -0.092 0.000 0.840 34 Q CB -0.229 28.443 28.738 -0.110 0.000 0.898 34 Q HN 0.376 nan 8.270 nan 0.000 0.430 35 L N 0.574 121.820 121.223 0.039 0.000 2.046 35 L HA -0.146 4.194 4.340 0.000 0.000 0.208 35 L C 1.996 178.901 176.870 0.058 0.000 1.077 35 L CA 1.577 56.443 54.840 0.043 0.000 0.747 35 L CB -0.508 41.575 42.059 0.039 0.000 0.896 35 L HN 0.332 nan 8.230 nan 0.000 0.432 36 L N -1.260 120.005 121.223 0.069 0.000 2.042 36 L HA -0.278 4.062 4.340 0.000 0.000 0.210 36 L C 2.535 179.413 176.870 0.013 0.000 1.076 36 L CA 1.414 56.273 54.840 0.033 0.000 0.749 36 L CB -0.716 41.353 42.059 0.017 0.000 0.893 36 L HN 0.379 nan 8.230 nan 0.000 0.432 37 H N -0.157 118.876 119.070 -0.061 0.000 2.290 37 H HA -0.184 4.372 4.556 0.001 0.000 0.298 37 H C 2.266 177.573 175.328 -0.035 0.000 1.087 37 H CA 1.866 57.874 56.048 -0.067 0.000 1.291 37 H CB -0.065 29.623 29.762 -0.122 0.000 1.369 37 H HN 0.346 nan 8.280 nan 0.000 0.492 38 E N 0.286 120.550 120.200 0.106 0.000 2.058 38 E HA -0.165 4.185 4.350 0.000 0.000 0.194 38 E C 2.283 178.904 176.600 0.035 0.000 0.997 38 E CA 1.154 57.584 56.400 0.050 0.000 0.801 38 E CB -0.187 29.531 29.700 0.029 0.000 0.746 38 E HN 0.387 nan 8.360 nan 0.000 0.450 39 L N 0.694 121.937 121.223 0.034 0.000 2.017 39 L HA -0.212 4.128 4.340 0.000 0.000 0.208 39 L C 2.563 179.456 176.870 0.038 0.000 1.073 39 L CA 0.965 55.822 54.840 0.028 0.000 0.745 39 L CB -0.433 41.641 42.059 0.025 0.000 0.894 39 L HN 0.160 nan 8.230 nan 0.000 0.432 40 L N -0.191 121.056 121.223 0.041 0.000 1.994 40 L HA -0.245 4.095 4.340 0.000 0.000 0.208 40 L C 2.759 179.666 176.870 0.063 0.000 1.071 40 L CA 1.422 56.311 54.840 0.081 0.000 0.745 40 L CB -0.518 41.563 42.059 0.037 0.000 0.892 40 L HN 0.250 nan 8.230 nan 0.000 0.431 41 K N 0.511 120.932 120.400 0.034 0.000 2.020 41 K HA -0.297 4.023 4.320 0.000 0.000 0.212 41 K C 2.068 178.661 176.600 -0.012 0.000 1.050 41 K CA 2.135 58.430 56.287 0.014 0.000 0.929 41 K CB -0.141 32.373 32.500 0.023 0.000 0.714 41 K HN 0.270 nan 8.250 nan 0.000 0.443 42 E N -0.459 119.738 120.200 -0.005 0.000 2.204 42 E HA -0.160 4.191 4.350 0.000 0.000 0.195 42 E C 1.346 177.920 176.600 -0.043 0.000 0.990 42 E CA 0.956 57.345 56.400 -0.018 0.000 0.821 42 E CB -0.060 29.637 29.700 -0.006 0.000 0.750 42 E HN 0.465 nan 8.360 nan 0.000 0.477 43 A N -0.211 122.581 122.820 -0.047 0.000 2.238 43 A HA 0.263 4.584 4.320 0.000 0.000 0.208 43 A C 1.643 179.043 177.584 -0.307 0.000 1.177 43 A CA 0.840 52.814 52.037 -0.105 0.000 0.804 43 A CB -0.170 18.841 19.000 0.018 0.000 0.823 43 A HN 0.453 nan 8.150 nan 0.000 0.482 44 G N -1.417 107.231 108.800 -0.252 0.000 2.141 44 G HA2 -0.178 3.782 3.960 0.000 0.000 0.231 44 G HA3 -0.178 3.782 3.960 0.000 0.000 0.231 44 G C 0.080 174.764 174.900 -0.360 0.000 0.984 44 G CA 0.250 45.174 45.100 -0.292 0.000 0.660 44 G HN 0.640 nan 8.290 nan 0.000 0.525 45 H N -0.313 118.746 119.070 -0.017 0.000 2.585 45 H HA 0.750 5.306 4.556 0.000 0.000 0.338 45 H C 0.138 175.455 175.328 -0.018 0.000 1.295 45 H CA -0.042 55.995 56.048 -0.017 0.000 1.356 45 H CB 1.599 31.348 29.762 -0.023 0.000 1.736 45 H HN 0.308 nan 8.280 nan 0.000 0.629 46 K N 0.440 120.919 120.400 0.130 0.000 2.435 46 K HA 0.445 4.765 4.320 0.000 0.000 0.251 46 K C -1.575 175.033 176.600 0.013 0.000 0.954 46 K CA -0.688 55.630 56.287 0.052 0.000 0.820 46 K CB 2.098 34.623 32.500 0.042 0.000 1.292 46 K HN 0.224 nan 8.250 nan 0.000 0.436 47 V N 3.045 122.949 119.914 -0.017 0.000 2.347 47 V HA 0.185 4.306 4.120 0.000 0.000 0.280 47 V C 0.808 176.902 176.094 -0.000 0.000 1.021 47 V CA -0.386 61.875 62.300 -0.065 0.000 0.847 47 V CB 1.068 32.764 31.823 -0.213 0.000 0.990 47 V HN 1.050 nan 8.190 nan 0.000 0.444 48 T N -0.302 114.258 114.554 0.011 0.000 3.054 48 T HA 0.267 4.617 4.350 0.000 0.000 0.255 48 T C 0.498 175.229 174.700 0.052 0.000 1.035 48 T CA 0.152 62.271 62.100 0.031 0.000 0.941 48 T CB 0.396 69.276 68.868 0.019 0.000 1.026 48 T HN 0.556 nan 8.240 nan 0.000 0.533 49 S N 0.009 115.749 115.700 0.068 0.000 2.542 49 S HA 0.591 5.061 4.470 0.000 0.000 0.276 49 S C -2.404 172.305 174.600 0.181 0.000 1.148 49 S CA -0.770 57.490 58.200 0.101 0.000 0.886 49 S CB 1.706 64.942 63.200 0.061 0.000 1.109 49 S HN 0.441 nan 8.310 nan 0.000 0.458 50 Y N 3.294 123.624 120.300 0.052 0.000 2.482 50 Y HA 0.646 5.196 4.550 0.000 0.000 0.334 50 Y C -1.510 174.431 175.900 0.069 0.000 1.091 50 Y CA -0.505 57.643 58.100 0.079 0.000 1.027 50 Y CB 1.333 39.903 38.460 0.182 0.000 1.306 50 Y HN 0.900 nan 8.280 nan 0.000 0.446 51 E N 5.614 125.443 120.200 -0.617 0.000 2.388 51 E HA 0.518 4.868 4.350 0.000 0.000 0.280 51 E C -2.086 174.212 176.600 -0.503 0.000 1.019 51 E CA -0.951 55.077 56.400 -0.620 0.000 0.806 51 E CB 2.087 31.645 29.700 -0.237 0.000 1.246 51 E HN 0.590 nan 8.360 nan 0.000 0.443 52 I N 2.458 122.799 120.570 -0.383 0.000 2.330 52 I HA 0.358 4.529 4.170 0.000 0.000 0.289 52 I C -0.155 175.900 176.117 -0.103 0.000 1.001 52 I CA -1.145 60.050 61.300 -0.174 0.000 1.193 52 I CB 1.540 39.473 38.000 -0.111 0.000 1.345 52 I HN 0.491 nan 8.210 nan 0.000 0.461 53 V N 3.630 123.510 119.914 -0.057 0.000 2.667 53 V HA 0.578 4.698 4.120 0.000 0.000 0.308 53 V C 0.069 176.154 176.094 -0.016 0.000 1.048 53 V CA -1.091 61.188 62.300 -0.036 0.000 0.928 53 V CB 1.619 33.427 31.823 -0.026 0.000 1.004 53 V HN 0.469 nan 8.190 nan 0.000 0.444 54 K N 1.800 122.193 120.400 -0.013 0.000 2.440 54 K HA 0.090 4.410 4.320 0.000 0.000 0.270 54 K C -0.210 176.391 176.600 0.001 0.000 0.980 54 K CA 0.315 56.599 56.287 -0.004 0.000 0.953 54 K CB 0.307 32.805 32.500 -0.004 0.000 0.925 54 K HN 1.010 nan 8.250 nan 0.000 0.497 55 D N 2.246 122.649 120.400 0.005 0.000 2.517 55 D HA 0.090 4.731 4.640 0.000 0.000 0.220 55 D C -1.055 175.249 176.300 0.007 0.000 1.158 55 D CA -0.236 53.769 54.000 0.008 0.000 0.992 55 D CB -0.381 40.426 40.800 0.012 0.000 1.058 55 D HN 0.432 nan 8.370 nan 0.000 0.516 56 D N -0.581 119.822 120.400 0.005 0.000 2.655 56 D HA 0.144 4.784 4.640 0.000 0.000 0.229 56 D C 0.831 177.133 176.300 0.004 0.000 1.229 56 D CA -0.932 53.071 54.000 0.004 0.000 0.807 56 D CB 1.195 41.996 40.800 0.003 0.000 1.514 56 D HN -0.041 nan 8.370 nan 0.000 0.444 57 K N 0.206 120.607 120.400 0.003 0.000 2.044 57 K HA -0.281 4.040 4.320 0.000 0.000 0.210 57 K C 1.079 177.680 176.600 0.000 0.000 1.049 57 K CA 1.944 58.231 56.287 0.002 0.000 0.927 57 K CB 0.004 32.504 32.500 0.000 0.000 0.713 57 K HN 0.472 nan 8.250 nan 0.000 0.443 58 E N 0.187 120.387 120.200 0.000 0.000 2.106 58 E HA -0.098 4.253 4.350 0.000 0.000 0.192 58 E C 2.031 178.632 176.600 0.002 0.000 0.984 58 E CA 1.490 57.891 56.400 0.001 0.000 0.806 58 E CB -0.054 29.646 29.700 0.000 0.000 0.750 58 E HN 0.223 nan 8.360 nan 0.000 0.458 59 S N 0.224 115.924 115.700 0.001 0.000 2.387 59 S HA -0.067 4.404 4.470 0.000 0.000 0.226 59 S C 1.749 176.350 174.600 0.002 0.000 1.026 59 S CA 0.573 58.773 58.200 0.000 0.000 0.972 59 S CB -0.067 63.132 63.200 -0.002 0.000 0.814 59 S HN 0.141 nan 8.310 nan 0.000 0.477 60 I N 2.261 122.832 120.570 0.002 0.000 2.202 60 I HA -0.144 4.026 4.170 0.000 0.000 0.242 60 I C 2.478 178.597 176.117 0.003 0.000 1.091 60 I CA 1.382 62.685 61.300 0.004 0.000 1.368 60 I CB -1.602 36.401 38.000 0.004 0.000 1.058 60 I HN 0.369 nan 8.210 nan 0.000 0.410 61 Q N 0.061 119.862 119.800 0.001 0.000 2.084 61 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 61 Q C 2.231 178.237 176.000 0.010 0.000 0.978 61 Q CA 1.556 57.359 55.803 -0.001 0.000 0.844 61 Q CB -0.276 28.459 28.738 -0.005 0.000 0.898 61 Q HN 0.565 nan 8.270 nan 0.000 0.426 62 Q N 0.288 120.096 119.800 0.015 0.000 2.124 62 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 62 Q C 1.976 177.997 176.000 0.034 0.000 0.977 62 Q CA 1.306 57.126 55.803 0.027 0.000 0.850 62 Q CB -0.098 28.651 28.738 0.018 0.000 0.901 62 Q HN 0.379 nan 8.270 nan 0.000 0.429 63 A N -0.160 122.673 122.820 0.021 0.000 1.930 63 A HA -0.099 4.221 4.320 0.000 0.000 0.217 63 A C 2.158 179.760 177.584 0.031 0.000 1.175 63 A CA 1.344 53.393 52.037 0.020 0.000 0.627 63 A CB -0.511 18.493 19.000 0.006 0.000 0.815 63 A HN 0.299 nan 8.150 nan 0.000 0.443 64 V N -0.020 119.909 119.914 0.025 0.000 2.323 64 V HA -0.202 3.918 4.120 0.000 0.000 0.244 64 V C 2.514 178.639 176.094 0.051 0.000 1.041 64 V CA 1.783 64.097 62.300 0.024 0.000 1.025 64 V CB -0.657 31.165 31.823 -0.003 0.000 0.656 64 V HN 0.561 nan 8.190 nan 0.000 0.451 65 L N 0.011 121.269 121.223 0.058 0.000 2.141 65 L HA -0.107 4.233 4.340 0.000 0.000 0.209 65 L C 2.680 179.674 176.870 0.208 0.000 1.094 65 L CA 1.272 56.178 54.840 0.110 0.000 0.763 65 L CB -0.705 41.424 42.059 0.117 0.000 0.908 65 L HN 0.364 nan 8.230 nan 0.000 0.437 66 A N 0.303 123.213 122.820 0.151 0.000 1.933 66 A HA -0.122 4.198 4.320 0.000 0.000 0.218 66 A C 2.388 180.043 177.584 0.118 0.000 1.175 66 A CA 1.720 53.843 52.037 0.143 0.000 0.628 66 A CB -1.096 17.951 19.000 0.078 0.000 0.814 66 A HN 0.433 nan 8.150 nan 0.000 0.444 67 G N -1.856 106.994 108.800 0.084 0.000 2.402 67 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 67 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 67 G C 1.531 176.447 174.900 0.026 0.000 1.162 67 G CA 1.153 46.283 45.100 0.050 0.000 0.777 67 G HN 0.584 nan 8.290 nan 0.000 0.539 68 Y N 1.114 121.373 120.300 -0.069 0.000 2.165 68 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 68 Y C 2.567 178.363 175.900 -0.174 0.000 1.155 68 Y CA 1.944 59.949 58.100 -0.157 0.000 1.164 68 Y CB -0.146 38.151 38.460 -0.272 0.000 0.978 68 Y HN 0.319 nan 8.280 nan 0.000 0.513 69 H N 0.320 119.388 119.070 -0.004 0.000 2.556 69 H HA 0.104 4.660 4.556 0.000 0.000 0.268 69 H C 0.330 175.604 175.328 -0.090 0.000 0.996 69 H CA 0.469 56.482 56.048 -0.059 0.000 1.157 69 H CB -0.058 29.744 29.762 0.067 0.000 1.355 69 H HN 0.222 nan 8.280 nan 0.000 0.597 70 K N 1.838 122.235 120.400 -0.005 0.000 2.276 70 K HA 0.013 4.333 4.320 0.000 0.000 0.285 70 K C 0.882 177.445 176.600 -0.062 0.000 1.062 70 K CA -0.307 55.973 56.287 -0.012 0.000 0.918 70 K CB 0.914 33.416 32.500 0.003 0.000 1.055 70 K HN -0.015 nan 8.250 nan 0.000 0.477 71 E N 1.990 122.161 120.200 -0.048 0.000 2.171 71 E HA -0.200 4.151 4.350 0.000 0.000 0.197 71 E C 0.383 176.949 176.600 -0.058 0.000 0.997 71 E CA 1.252 57.614 56.400 -0.062 0.000 0.810 71 E CB 0.053 29.729 29.700 -0.041 0.000 0.738 71 E HN 0.691 nan 8.360 nan 0.000 0.467 72 D N -0.119 120.259 120.400 -0.036 0.000 2.587 72 D HA 0.071 4.712 4.640 0.000 0.000 0.233 72 D C -0.183 176.106 176.300 -0.020 0.000 1.213 72 D CA -0.303 53.682 54.000 -0.026 0.000 0.827 72 D CB 0.011 40.805 40.800 -0.011 0.000 1.006 72 D HN -0.205 nan 8.370 nan 0.000 0.490 73 V N 1.073 120.966 119.914 -0.034 0.000 2.483 73 V HA 0.173 4.293 4.120 0.000 0.000 0.297 73 V C 0.113 176.189 176.094 -0.029 0.000 1.027 73 V CA -0.623 61.661 62.300 -0.025 0.000 0.855 73 V CB 2.124 33.932 31.823 -0.025 0.000 0.995 73 V HN -0.010 nan 8.190 nan 0.000 0.424 74 D N 2.696 123.097 120.400 0.002 0.000 2.379 74 D HA 0.153 4.793 4.640 0.000 0.000 0.218 74 D C 0.206 176.518 176.300 0.019 0.000 1.006 74 D CA 0.974 54.998 54.000 0.040 0.000 0.893 74 D CB 1.516 42.369 40.800 0.089 0.000 1.019 74 D HN 0.342 nan 8.370 nan 0.000 0.503 75 V N 1.198 121.114 119.914 0.003 0.000 2.841 75 V HA 0.345 4.466 4.120 0.000 0.000 0.310 75 V C -0.361 175.735 176.094 0.003 0.000 1.090 75 V CA -0.885 61.415 62.300 0.000 0.000 0.930 75 V CB 3.075 34.907 31.823 0.014 0.000 1.014 75 V HN -0.267 nan 8.190 nan 0.000 0.425 76 V N 5.307 125.221 119.914 -0.000 0.000 2.384 76 V HA 0.535 4.655 4.120 0.000 0.000 0.287 76 V C -0.487 175.622 176.094 0.025 0.000 1.020 76 V CA -0.421 61.885 62.300 0.009 0.000 0.850 76 V CB 1.573 33.398 31.823 0.004 0.000 0.987 76 V HN 0.633 nan 8.190 nan 0.000 0.436 77 L N 5.231 126.476 121.223 0.037 0.000 2.325 77 L HA 0.707 5.047 4.340 0.000 0.000 0.281 77 L C 0.209 177.111 176.870 0.053 0.000 1.004 77 L CA -0.305 54.567 54.840 0.053 0.000 0.823 77 L CB 2.110 44.188 42.059 0.032 0.000 1.236 77 L HN 0.773 nan 8.230 nan 0.000 0.415 78 T N 0.083 114.670 114.554 0.055 0.000 2.885 78 T HA 0.667 5.017 4.350 0.000 0.000 0.285 78 T C -0.646 174.089 174.700 0.058 0.000 1.019 78 T CA -0.862 61.271 62.100 0.055 0.000 1.010 78 T CB 1.992 70.883 68.868 0.039 0.000 1.022 78 T HN 0.684 nan 8.240 nan 0.000 0.466 79 N N 0.196 118.933 118.700 0.062 0.000 2.260 79 N HA 0.697 5.437 4.740 0.000 0.000 0.293 79 N C -0.087 175.455 175.510 0.054 0.000 1.058 79 N CA -0.232 52.852 53.050 0.056 0.000 0.824 79 N CB 1.934 40.461 38.487 0.067 0.000 1.551 79 N HN 1.339 nan 8.380 nan 0.000 0.475 80 G N -0.369 108.457 108.800 0.044 0.000 2.612 80 G HA2 0.403 4.364 3.960 0.000 0.000 0.686 80 G HA3 0.403 4.364 3.960 0.000 0.000 0.686 80 G C 0.456 175.376 174.900 0.034 0.000 1.274 80 G CA -0.001 45.124 45.100 0.042 0.000 0.849 80 G HN 1.949 nan 8.290 nan 0.000 0.595 81 G N -1.934 106.885 108.800 0.032 0.000 2.184 81 G HA2 0.135 4.095 3.960 0.000 0.000 0.264 81 G HA3 0.135 4.095 3.960 0.000 0.000 0.264 81 G C 1.140 176.056 174.900 0.026 0.000 0.975 81 G CA 1.848 46.964 45.100 0.026 0.000 0.642 81 G HN 2.826 nan 8.290 nan 0.000 0.536 82 T N -1.547 113.025 114.554 0.031 0.000 2.899 82 T HA 0.835 5.186 4.350 0.000 0.000 0.284 82 T C 0.548 175.269 174.700 0.036 0.000 1.004 82 T CA 0.403 62.522 62.100 0.032 0.000 1.043 82 T CB 2.434 71.323 68.868 0.034 0.000 1.013 82 T HN 2.110 nan 8.240 nan 0.000 0.518 83 G N 0.223 109.044 108.800 0.035 0.000 2.337 83 G HA2 0.308 4.268 3.960 0.000 0.000 0.298 83 G HA3 0.308 4.268 3.960 0.000 0.000 0.298 83 G C 0.082 175.000 174.900 0.030 0.000 1.335 83 G CA -0.342 44.779 45.100 0.035 0.000 0.875 83 G HN 1.286 nan 8.290 nan 0.000 0.579 84 I N -1.380 119.207 120.570 0.028 0.000 3.883 84 I HA 0.307 4.478 4.170 0.000 0.000 0.326 84 I C 1.150 177.279 176.117 0.019 0.000 1.283 84 I CA 0.701 62.015 61.300 0.023 0.000 1.161 84 I CB 0.022 38.036 38.000 0.023 0.000 1.012 84 I HN 0.574 nan 8.210 nan 0.000 0.421 85 T N -1.477 113.088 114.554 0.018 0.000 2.847 85 T HA 0.194 4.545 4.350 0.000 0.000 0.279 85 T C 0.963 175.671 174.700 0.014 0.000 0.984 85 T CA -0.479 61.630 62.100 0.015 0.000 0.988 85 T CB 1.944 70.821 68.868 0.015 0.000 1.040 85 T HN 0.252 nan 8.240 nan 0.000 0.528 86 K N 0.317 120.724 120.400 0.011 0.000 2.147 86 K HA -0.109 4.211 4.320 0.000 0.000 0.205 86 K C 2.155 178.761 176.600 0.010 0.000 1.049 86 K CA 1.079 57.372 56.287 0.010 0.000 0.936 86 K CB -0.099 32.406 32.500 0.008 0.000 0.722 86 K HN 0.723 nan 8.250 nan 0.000 0.446 87 R N 0.042 120.548 120.500 0.011 0.000 2.320 87 R HA 0.067 4.407 4.340 0.000 0.000 0.211 87 R C -0.802 175.505 176.300 0.013 0.000 0.931 87 R CA 0.182 56.288 56.100 0.011 0.000 1.071 87 R CB 0.021 30.327 30.300 0.011 0.000 1.025 87 R HN 0.029 nan 8.270 nan 0.000 0.495 88 D N 2.108 122.517 120.400 0.015 0.000 2.373 88 D HA 0.089 4.729 4.640 0.000 0.000 0.227 88 D C 0.771 177.081 176.300 0.016 0.000 1.091 88 D CA -0.247 53.763 54.000 0.017 0.000 0.840 88 D CB 2.153 42.966 40.800 0.021 0.000 1.060 88 D HN 0.088 nan 8.370 nan 0.000 0.502 89 V N -0.141 119.781 119.914 0.014 0.000 3.346 89 V HA 0.068 4.188 4.120 0.000 0.000 0.309 89 V C 1.514 177.615 176.094 0.012 0.000 1.457 89 V CA -0.130 62.177 62.300 0.012 0.000 1.069 89 V CB 0.379 32.207 31.823 0.008 0.000 0.944 89 V HN 0.245 nan 8.190 nan 0.000 0.449 90 T N 1.892 116.455 114.554 0.015 0.000 2.635 90 T HA -0.148 4.202 4.350 0.000 0.000 0.267 90 T C 1.746 176.455 174.700 0.015 0.000 1.040 90 T CA 2.713 64.823 62.100 0.016 0.000 1.156 90 T CB -0.303 68.578 68.868 0.021 0.000 0.863 90 T HN 0.428 nan 8.240 nan 0.000 0.430 91 I N 1.287 121.869 120.570 0.020 0.000 2.208 91 I HA -0.121 4.049 4.170 0.000 0.000 0.245 91 I C 2.510 178.634 176.117 0.012 0.000 1.097 91 I CA 1.321 62.634 61.300 0.021 0.000 1.363 91 I CB -0.574 37.442 38.000 0.027 0.000 1.051 91 I HN 0.179 nan 8.210 nan 0.000 0.413 92 E N 0.240 120.446 120.200 0.009 0.000 2.106 92 E HA -0.110 4.240 4.350 0.000 0.000 0.192 92 E C 2.364 178.963 176.600 -0.002 0.000 0.984 92 E CA 1.286 57.689 56.400 0.004 0.000 0.806 92 E CB -0.431 29.271 29.700 0.004 0.000 0.750 92 E HN 0.492 nan 8.360 nan 0.000 0.458 93 A N 1.022 123.842 122.820 -0.001 0.000 1.877 93 A HA -0.124 4.196 4.320 0.000 0.000 0.216 93 A C 2.587 180.164 177.584 -0.013 0.000 1.186 93 A CA 1.455 53.489 52.037 -0.005 0.000 0.620 93 A CB -0.598 18.401 19.000 -0.001 0.000 0.822 93 A HN 0.133 nan 8.150 nan 0.000 0.443 94 V N -0.640 119.267 119.914 -0.011 0.000 2.453 94 V HA -0.154 3.967 4.120 0.000 0.000 0.247 94 V C 2.740 178.815 176.094 -0.032 0.000 1.048 94 V CA 2.029 64.315 62.300 -0.023 0.000 1.049 94 V CB -0.589 31.223 31.823 -0.017 0.000 0.672 94 V HN 0.645 nan 8.190 nan 0.000 0.457 95 S N 0.440 116.128 115.700 -0.019 0.000 2.387 95 S HA -0.234 4.237 4.470 0.000 0.000 0.230 95 S C 2.099 176.680 174.600 -0.031 0.000 1.035 95 S CA 1.701 59.889 58.200 -0.022 0.000 1.014 95 S CB -0.344 62.851 63.200 -0.008 0.000 0.836 95 S HN 0.626 nan 8.310 nan 0.000 0.466 96 A N 0.665 123.468 122.820 -0.029 0.000 2.070 96 A HA 0.115 4.436 4.320 0.000 0.000 0.220 96 A C 1.994 179.550 177.584 -0.048 0.000 1.159 96 A CA 1.133 53.150 52.037 -0.033 0.000 0.656 96 A CB -0.472 18.512 19.000 -0.025 0.000 0.800 96 A HN 0.613 nan 8.150 nan 0.000 0.453 97 L N -0.716 120.471 121.223 -0.060 0.000 2.477 97 L HA 0.201 4.541 4.340 0.000 0.000 0.220 97 L C 0.173 176.977 176.870 -0.109 0.000 1.106 97 L CA -0.290 54.498 54.840 -0.087 0.000 0.851 97 L CB -0.315 41.690 42.059 -0.091 0.000 0.994 97 L HN 0.225 nan 8.230 nan 0.000 0.462 98 L N 0.694 121.861 121.223 -0.093 0.000 2.416 98 L HA 0.038 4.378 4.340 0.000 0.000 0.272 98 L C 0.885 177.700 176.870 -0.092 0.000 1.161 98 L CA -0.302 54.477 54.840 -0.102 0.000 0.845 98 L CB 0.551 42.556 42.059 -0.089 0.000 1.119 98 L HN 0.033 nan 8.230 nan 0.000 0.464 99 D N 1.217 121.556 120.400 -0.101 0.000 2.110 99 D HA -0.018 4.622 4.640 0.000 0.000 0.202 99 D C 0.590 176.852 176.300 -0.065 0.000 0.975 99 D CA 1.418 55.368 54.000 -0.083 0.000 0.839 99 D CB 0.306 41.054 40.800 -0.087 0.000 0.996 99 D HN 0.376 nan 8.370 nan 0.000 0.464 100 K N 0.710 121.068 120.400 -0.070 0.000 2.507 100 K HA 0.189 4.510 4.320 0.000 0.000 0.251 100 K C -1.170 175.394 176.600 -0.060 0.000 0.943 100 K CA -0.458 55.797 56.287 -0.054 0.000 0.794 100 K CB 2.022 34.493 32.500 -0.047 0.000 1.188 100 K HN -0.215 nan 8.250 nan 0.000 0.428 101 E N 4.820 124.997 120.200 -0.038 0.000 2.289 101 E HA 0.135 4.485 4.350 0.000 0.000 0.278 101 E C -0.562 176.035 176.600 -0.005 0.000 1.032 101 E CA -0.404 55.980 56.400 -0.027 0.000 0.854 101 E CB 0.703 30.401 29.700 -0.004 0.000 1.046 101 E HN 0.534 nan 8.360 nan 0.000 0.409 102 I N 7.028 127.598 120.570 0.000 0.000 2.224 102 I HA -0.006 4.164 4.170 0.000 0.000 0.293 102 I C 1.547 177.740 176.117 0.126 0.000 1.155 102 I CA -0.344 60.987 61.300 0.052 0.000 1.297 102 I CB 0.368 38.394 38.000 0.043 0.000 1.487 102 I HN 0.547 nan 8.210 nan 0.000 0.564 103 V N 2.271 122.241 119.914 0.094 0.000 2.453 103 V HA -0.206 3.914 4.120 0.000 0.000 0.252 103 V C 2.196 178.368 176.094 0.130 0.000 1.068 103 V CA 2.181 64.541 62.300 0.100 0.000 1.070 103 V CB -1.327 30.533 31.823 0.061 0.000 0.664 103 V HN 0.729 nan 8.190 nan 0.000 0.461 104 G N -0.928 107.957 108.800 0.142 0.000 2.479 104 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 104 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 104 G C 1.316 176.343 174.900 0.212 0.000 1.115 104 G CA 0.956 46.146 45.100 0.149 0.000 0.757 104 G HN 0.606 nan 8.290 nan 0.000 0.560 105 F N 2.286 122.320 119.950 0.140 0.000 2.060 105 F HA 0.079 4.606 4.527 0.000 0.000 0.295 105 F C 2.545 178.454 175.800 0.183 0.000 1.120 105 F CA 1.631 59.741 58.000 0.183 0.000 1.205 105 F CB -0.700 38.465 39.000 0.276 0.000 0.986 105 F HN 0.085 nan 8.300 nan 0.000 0.470 106 G N -0.285 108.503 108.800 -0.021 0.000 2.446 106 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 106 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 106 G C 1.547 176.439 174.900 -0.013 0.000 1.168 106 G CA 0.954 45.994 45.100 -0.101 0.000 0.771 106 G HN 0.476 nan 8.290 nan 0.000 0.551 107 E N 0.043 120.257 120.200 0.024 0.000 2.023 107 E HA -0.080 4.271 4.350 0.000 0.000 0.196 107 E C 2.597 179.201 176.600 0.007 0.000 1.003 107 E CA 0.889 57.301 56.400 0.021 0.000 0.809 107 E CB -0.266 29.453 29.700 0.033 0.000 0.755 107 E HN 0.370 nan 8.360 nan 0.000 0.449 108 L N 0.160 121.396 121.223 0.022 0.000 2.141 108 L HA -0.137 4.203 4.340 0.000 0.000 0.209 108 L C 2.434 179.294 176.870 -0.017 0.000 1.094 108 L CA 0.558 55.407 54.840 0.016 0.000 0.763 108 L CB -0.344 41.750 42.059 0.058 0.000 0.908 108 L HN 0.145 nan 8.230 nan 0.000 0.437 109 F N 0.914 120.741 119.950 -0.206 0.000 2.126 109 F HA -0.122 4.405 4.527 0.000 0.000 0.299 109 F C 1.928 177.651 175.800 -0.129 0.000 1.096 109 F CA 0.956 58.807 58.000 -0.248 0.000 1.255 109 F CB -0.116 38.574 39.000 -0.517 0.000 0.997 109 F HN -0.125 nan 8.300 nan 0.000 0.479 113 S N 0.823 116.359 115.700 -0.273 0.000 2.368 113 S HA -0.187 4.283 4.470 0.000 0.000 0.225 113 S C 1.742 176.254 174.600 -0.146 0.000 1.030 113 S CA 1.981 60.003 58.200 -0.296 0.000 0.999 113 S CB -0.288 62.593 63.200 -0.532 0.000 0.844 113 S HN 0.488 nan 8.310 nan 0.000 0.459 114 Y N 2.127 122.319 120.300 -0.180 0.000 2.114 114 Y HA -0.073 4.477 4.550 0.000 0.000 0.284 114 Y C 1.892 177.740 175.900 -0.086 0.000 1.143 114 Y CA 1.402 59.434 58.100 -0.114 0.000 1.135 114 Y CB -0.385 38.019 38.460 -0.093 0.000 0.980 114 Y HN 0.129 nan 8.280 nan 0.000 0.499 115 L N -0.310 120.909 121.223 -0.007 0.000 2.072 115 L HA -0.136 4.205 4.340 0.000 0.000 0.205 115 L C 1.818 178.614 176.870 -0.122 0.000 1.079 115 L CA 1.773 56.574 54.840 -0.065 0.000 0.752 115 L CB -0.346 41.742 42.059 0.048 0.000 0.906 115 L HN 0.257 nan 8.230 nan 0.000 0.436 116 E N -1.666 118.472 120.200 -0.103 0.000 2.489 116 E HA -0.032 4.318 4.350 0.000 0.000 0.204 116 E C 0.518 177.057 176.600 -0.101 0.000 1.006 116 E CA -0.021 56.325 56.400 -0.090 0.000 0.936 116 E CB 0.674 30.337 29.700 -0.061 0.000 1.002 116 E HN 0.321 nan 8.360 nan 0.000 0.488 117 D N -0.034 120.288 120.400 -0.130 0.000 2.874 117 D HA 0.050 4.690 4.640 0.000 0.000 0.165 117 D C 1.168 177.394 176.300 -0.123 0.000 1.410 117 D CA -0.088 53.845 54.000 -0.112 0.000 1.561 117 D CB -0.174 40.566 40.800 -0.100 0.000 1.417 117 D HN 0.041 nan 8.370 nan 0.000 0.196 118 I N -0.616 119.881 120.570 -0.120 0.000 3.564 118 I HA 0.435 4.605 4.170 0.000 0.000 0.294 118 I C 1.304 177.346 176.117 -0.124 0.000 1.289 118 I CA 0.411 61.652 61.300 -0.098 0.000 1.325 118 I CB -0.578 37.386 38.000 -0.059 0.000 1.039 118 I HN 0.265 nan 8.210 nan 0.000 0.474 119 G N 2.737 111.396 108.800 -0.235 0.000 2.596 119 G HA2 -0.448 3.512 3.960 0.000 0.000 0.295 119 G HA3 -0.448 3.512 3.960 0.000 0.000 0.295 119 G C 0.930 175.801 174.900 -0.047 0.000 1.240 119 G CA 1.380 46.242 45.100 -0.397 0.000 0.985 119 G HN 0.697 nan 8.290 nan 0.000 0.555 120 S N -0.719 115.026 115.700 0.074 0.000 2.420 120 S HA -0.113 4.357 4.470 0.000 0.000 0.237 120 S C 2.324 176.995 174.600 0.118 0.000 1.023 120 S CA 2.359 60.692 58.200 0.222 0.000 0.991 120 S CB -0.473 62.815 63.200 0.147 0.000 0.792 120 S HN 1.236 nan 8.310 nan 0.000 0.488 121 S N 2.152 117.886 115.700 0.055 0.000 2.419 121 S HA 0.225 4.695 4.470 0.000 0.000 0.235 121 S C 1.344 175.969 174.600 0.043 0.000 1.019 121 S CA 0.660 58.882 58.200 0.037 0.000 0.982 121 S CB -0.776 62.432 63.200 0.014 0.000 0.789 121 S HN 0.891 nan 8.310 nan 0.000 0.490 125 S N 1.613 117.365 115.700 0.086 0.000 2.562 125 S HA 0.428 4.898 4.470 0.000 0.000 0.281 125 S C 0.087 174.776 174.600 0.149 0.000 1.333 125 S CA 0.009 58.300 58.200 0.151 0.000 1.052 125 S CB 0.806 64.144 63.200 0.230 0.000 0.884 125 S HN 0.159 nan 8.310 nan 0.000 0.506 126 R N 1.079 121.657 120.500 0.130 0.000 2.534 126 R HA 0.761 5.101 4.340 0.000 0.000 0.301 126 R C -0.861 175.448 176.300 0.015 0.000 0.961 126 R CA -0.454 55.690 56.100 0.074 0.000 0.871 126 R CB 1.919 32.250 30.300 0.051 0.000 1.170 126 R HN 0.697 nan 8.270 nan 0.000 0.446 127 A N 3.002 125.814 122.820 -0.014 0.000 2.604 127 A HA 0.735 5.055 4.320 0.000 0.000 0.295 127 A C -1.642 175.990 177.584 0.080 0.000 1.067 127 A CA -0.594 51.397 52.037 -0.075 0.000 0.683 127 A CB 1.635 20.326 19.000 -0.514 0.000 1.281 127 A HN 0.709 nan 8.150 nan 0.000 0.407 128 I N 0.286 121.017 120.570 0.269 0.000 2.842 128 I HA 0.714 4.884 4.170 0.000 0.000 0.297 128 I C -0.308 176.003 176.117 0.323 0.000 1.380 128 I CA -0.277 61.200 61.300 0.296 0.000 1.018 128 I CB 2.326 40.397 38.000 0.117 0.000 1.311 128 I HN 1.127 nan 8.210 nan 0.000 0.439 129 G N 3.338 112.268 108.800 0.216 0.000 2.659 129 G HA2 0.839 4.799 3.960 0.000 0.000 0.296 129 G HA3 0.839 4.799 3.960 0.000 0.000 0.296 129 G C -1.133 173.622 174.900 -0.242 0.000 1.369 129 G CA -0.380 44.584 45.100 -0.227 0.000 0.937 129 G HN 1.052 nan 8.290 nan 0.000 0.485 130 G N -0.881 107.666 108.800 -0.422 0.000 2.441 130 G HA2 0.699 4.659 3.960 0.000 0.000 0.294 130 G HA3 0.699 4.659 3.960 0.000 0.000 0.294 130 G C -0.478 174.250 174.900 -0.287 0.000 1.393 130 G CA 0.313 45.254 45.100 -0.266 0.000 0.796 130 G HN 1.312 nan 8.290 nan 0.000 0.494 131 T N -1.795 112.645 114.554 -0.189 0.000 2.943 131 T HA 0.782 5.132 4.350 0.000 0.000 0.284 131 T C -0.213 174.406 174.700 -0.134 0.000 1.015 131 T CA -0.660 61.345 62.100 -0.158 0.000 1.042 131 T CB 1.633 70.431 68.868 -0.118 0.000 1.055 131 T HN 0.614 nan 8.240 nan 0.000 0.500 132 I N 1.878 122.383 120.570 -0.107 0.000 2.540 132 I HA 0.499 4.669 4.170 0.000 0.000 0.280 132 I C 1.035 177.131 176.117 -0.035 0.000 1.083 132 I CA -0.467 60.740 61.300 -0.154 0.000 1.080 132 I CB 0.943 38.800 38.000 -0.238 0.000 1.205 132 I HN 1.194 nan 8.210 nan 0.000 0.459 133 G N 5.997 114.770 108.800 -0.045 0.000 2.574 133 G HA2 -0.313 3.647 3.960 0.000 0.000 0.286 133 G HA3 -0.313 3.647 3.960 0.000 0.000 0.286 133 G C 0.508 175.444 174.900 0.061 0.000 1.212 133 G CA 0.094 45.236 45.100 0.070 0.000 0.979 133 G HN 0.674 nan 8.290 nan 0.000 0.557 134 R N 0.888 121.449 120.500 0.101 0.000 2.449 134 R HA 0.242 4.582 4.340 0.000 0.000 0.262 134 R C 0.646 176.924 176.300 -0.036 0.000 1.006 134 R CA 0.352 56.454 56.100 0.004 0.000 1.104 134 R CB 0.090 30.436 30.300 0.076 0.000 1.206 134 R HN 0.368 nan 8.270 nan 0.000 0.538 135 K N -0.032 120.390 120.400 0.038 0.000 2.352 135 K HA 0.507 4.828 4.320 0.000 0.000 0.240 135 K C -1.163 175.404 176.600 -0.055 0.000 1.017 135 K CA -0.809 55.484 56.287 0.011 0.000 0.851 135 K CB 2.727 35.277 32.500 0.083 0.000 1.261 135 K HN -0.205 nan 8.250 nan 0.000 0.451 136 V N 1.090 120.945 119.914 -0.099 0.000 2.876 136 V HA 0.558 4.678 4.120 0.000 0.000 0.312 136 V C -1.536 174.395 176.094 -0.272 0.000 1.085 136 V CA -0.666 61.494 62.300 -0.233 0.000 0.945 136 V CB 2.124 33.775 31.823 -0.286 0.000 1.017 136 V HN 0.461 nan 8.190 nan 0.000 0.428 137 V N 5.802 125.454 119.914 -0.437 0.000 2.656 137 V HA 0.624 4.744 4.120 0.000 0.000 0.307 137 V C -1.203 174.517 176.094 -0.623 0.000 1.051 137 V CA -0.504 61.584 62.300 -0.354 0.000 0.893 137 V CB 1.753 33.455 31.823 -0.203 0.000 0.999 137 V HN 0.727 nan 8.190 nan 0.000 0.426 138 F N 1.746 121.568 119.950 -0.213 0.000 2.507 138 F HA 0.688 5.215 4.527 0.000 0.000 0.328 138 F C 0.519 176.225 175.800 -0.157 0.000 1.136 138 F CA -0.128 57.663 58.000 -0.348 0.000 0.930 138 F CB 2.312 40.989 39.000 -0.538 0.000 1.166 138 F HN 0.450 nan 8.300 nan 0.000 0.436 142 G N -0.101 108.731 108.800 0.054 0.000 2.572 142 G HA2 0.161 4.121 3.960 0.000 0.000 0.216 142 G HA3 0.161 4.121 3.960 0.000 0.000 0.216 142 G C 0.484 175.421 174.900 0.062 0.000 1.133 142 G CA 0.666 45.800 45.100 0.057 0.000 0.791 142 G HN 0.707 nan 8.290 nan 0.000 0.538 143 S N 0.468 116.209 115.700 0.069 0.000 2.576 143 S HA 0.282 4.752 4.470 0.000 0.000 0.276 143 S C 1.703 176.345 174.600 0.071 0.000 1.339 143 S CA 0.445 58.685 58.200 0.066 0.000 1.039 143 S CB 1.672 64.913 63.200 0.067 0.000 0.902 143 S HN 0.420 nan 8.310 nan 0.000 0.516 144 S N 2.509 118.244 115.700 0.059 0.000 2.419 144 S HA -0.030 4.440 4.470 0.000 0.000 0.233 144 S C 1.893 176.531 174.600 0.064 0.000 1.016 144 S CA 0.802 59.036 58.200 0.057 0.000 0.974 144 S CB -1.357 61.869 63.200 0.043 0.000 0.786 144 S HN 1.031 nan 8.310 nan 0.000 0.492 145 G N 1.438 110.276 108.800 0.064 0.000 2.402 145 G HA2 0.111 4.071 3.960 0.000 0.000 0.216 145 G HA3 0.111 4.071 3.960 0.000 0.000 0.216 145 G C 1.665 176.630 174.900 0.108 0.000 1.162 145 G CA 0.714 45.853 45.100 0.065 0.000 0.777 145 G HN 0.768 nan 8.290 nan 0.000 0.539 146 A N 0.133 123.044 122.820 0.151 0.000 1.898 146 A HA 0.115 4.435 4.320 0.000 0.000 0.216 146 A C 2.593 180.326 177.584 0.248 0.000 1.181 146 A CA 1.693 53.903 52.037 0.288 0.000 0.620 146 A CB -0.646 18.538 19.000 0.307 0.000 0.819 146 A HN 0.231 nan 8.150 nan 0.000 0.442 147 V N -0.008 119.989 119.914 0.137 0.000 2.343 147 V HA -0.266 3.854 4.120 0.000 0.000 0.247 147 V C 2.668 178.821 176.094 0.099 0.000 1.051 147 V CA 2.362 64.720 62.300 0.097 0.000 1.036 147 V CB -0.754 31.111 31.823 0.070 0.000 0.654 147 V HN 0.635 nan 8.190 nan 0.000 0.451 148 R N -0.465 120.089 120.500 0.091 0.000 2.073 148 R HA -0.152 4.189 4.340 0.000 0.000 0.234 148 R C 2.380 178.732 176.300 0.086 0.000 1.134 148 R CA 1.858 58.001 56.100 0.071 0.000 0.952 148 R CB -0.318 30.014 30.300 0.053 0.000 0.850 148 R HN 0.513 nan 8.270 nan 0.000 0.433 149 L N 0.762 122.056 121.223 0.119 0.000 2.017 149 L HA -0.000 4.340 4.340 0.000 0.000 0.208 149 L C 1.122 178.101 176.870 0.182 0.000 1.073 149 L CA 1.197 56.109 54.840 0.120 0.000 0.745 149 L CB -0.432 41.679 42.059 0.088 0.000 0.894 149 L HN 0.249 nan 8.230 nan 0.000 0.432 153 K N 0.988 121.415 120.400 0.044 0.000 2.262 153 K HA 0.348 4.668 4.320 0.000 0.000 0.200 153 K C 1.481 178.116 176.600 0.057 0.000 1.049 153 K CA 0.650 56.965 56.287 0.047 0.000 0.979 153 K CB 0.852 33.383 32.500 0.050 0.000 0.773 153 K HN 0.233 nan 8.250 nan 0.000 0.474 154 L N -0.849 120.413 121.223 0.065 0.000 2.691 154 L HA 0.128 4.469 4.340 0.000 0.000 0.185 154 L C 1.823 178.661 176.870 -0.052 0.000 1.081 154 L CA -0.140 54.739 54.840 0.067 0.000 0.865 154 L CB -0.186 41.991 42.059 0.196 0.000 1.370 154 L HN -0.170 nan 8.230 nan 0.000 0.488 155 I N 0.943 121.407 120.570 -0.175 0.000 2.110 155 I HA -0.231 3.939 4.170 0.000 0.000 0.236 155 I C 2.580 178.561 176.117 -0.227 0.000 1.068 155 I CA 1.732 62.787 61.300 -0.408 0.000 1.333 155 I CB -1.109 36.542 38.000 -0.582 0.000 1.054 155 I HN 0.199 nan 8.210 nan 0.000 0.402 156 L N 1.139 122.283 121.223 -0.132 0.000 2.013 156 L HA -0.183 4.157 4.340 0.000 0.000 0.212 156 L C -0.056 176.787 176.870 -0.045 0.000 1.073 156 L CA 1.792 56.597 54.840 -0.057 0.000 0.753 156 L CB -2.257 39.802 42.059 0.001 0.000 0.890 156 L HN 0.244 nan 8.230 nan 0.000 0.432 157 P HA -0.140 nan 4.420 nan 0.000 0.225 157 P C 0.789 177.999 177.300 -0.149 0.000 1.148 157 P CA 1.308 64.369 63.100 -0.066 0.000 0.779 157 P CB 0.116 31.807 31.700 -0.016 0.000 0.780 158 E N -1.046 119.087 120.200 -0.111 0.000 2.526 158 E HA 0.174 4.524 4.350 0.000 0.000 0.208 158 E C 2.049 178.607 176.600 -0.069 0.000 0.997 158 E CA -0.237 56.113 56.400 -0.083 0.000 0.961 158 E CB -0.317 29.415 29.700 0.054 0.000 1.030 158 E HN 0.291 nan 8.360 nan 0.000 0.483 159 L N 0.437 121.594 121.223 -0.110 0.000 1.990 159 L HA -0.174 4.166 4.340 0.000 0.000 0.213 159 L C 2.363 179.213 176.870 -0.033 0.000 1.072 159 L CA 1.852 56.631 54.840 -0.101 0.000 0.755 159 L CB -0.760 41.123 42.059 -0.295 0.000 0.889 159 L HN 0.218 nan 8.230 nan 0.000 0.432 160 G N -1.446 107.329 108.800 -0.041 0.000 2.421 160 G HA2 -0.259 3.702 3.960 0.000 0.000 0.216 160 G HA3 -0.259 3.702 3.960 0.000 0.000 0.216 160 G C 1.229 176.226 174.900 0.162 0.000 1.171 160 G CA 0.897 46.027 45.100 0.051 0.000 0.775 160 G HN 0.494 nan 8.290 nan 0.000 0.543 161 H N 0.057 119.184 119.070 0.094 0.000 2.321 161 H HA -0.001 4.556 4.556 0.001 0.000 0.300 161 H C 2.636 178.056 175.328 0.153 0.000 1.087 161 H CA 0.925 57.046 56.048 0.122 0.000 1.319 161 H CB 0.025 29.836 29.762 0.082 0.000 1.379 161 H HN 0.304 nan 8.280 nan 0.000 0.501 162 I N 0.714 121.418 120.570 0.224 0.000 2.163 162 I HA -0.256 3.914 4.170 0.000 0.000 0.240 162 I C 2.854 179.001 176.117 0.050 0.000 1.081 162 I CA 1.670 63.045 61.300 0.124 0.000 1.353 162 I CB -0.488 37.575 38.000 0.105 0.000 1.054 162 I HN 0.442 nan 8.210 nan 0.000 0.407 163 T N -0.466 114.122 114.554 0.055 0.000 2.759 163 T HA -0.271 4.079 4.350 0.000 0.000 0.269 163 T C 1.817 176.529 174.700 0.021 0.000 1.042 163 T CA 1.296 63.380 62.100 -0.026 0.000 1.140 163 T CB -0.941 68.003 68.868 0.127 0.000 0.864 163 T HN 0.292 nan 8.240 nan 0.000 0.455 164 F N 2.811 122.792 119.950 0.051 0.000 2.075 164 F HA -0.001 4.526 4.527 0.000 0.000 0.297 164 F C 2.461 178.279 175.800 0.030 0.000 1.113 164 F CA 1.859 59.910 58.000 0.086 0.000 1.218 164 F CB -0.620 38.442 39.000 0.104 0.000 0.984 164 F HN 0.186 nan 8.300 nan 0.000 0.472 165 E N 0.519 120.727 120.200 0.013 0.000 2.110 165 E HA -0.187 4.164 4.350 0.000 0.000 0.193 165 E C 2.041 178.534 176.600 -0.178 0.000 0.988 165 E CA 1.746 58.087 56.400 -0.098 0.000 0.804 165 E CB -0.566 29.148 29.700 0.024 0.000 0.745 165 E HN 0.563 nan 8.360 nan 0.000 0.458 166 L N -0.281 120.808 121.223 -0.223 0.000 2.395 166 L HA -0.049 4.291 4.340 0.000 0.000 0.218 166 L C 1.437 178.123 176.870 -0.307 0.000 1.130 166 L CA 0.616 55.285 54.840 -0.285 0.000 0.826 166 L CB -0.249 41.592 42.059 -0.363 0.000 0.941 166 L HN 0.230 nan 8.230 nan 0.000 0.451 167 H N -0.503 118.494 119.070 -0.123 0.000 2.520 167 H HA 0.266 4.822 4.556 0.000 0.000 0.284 167 H C 0.666 175.881 175.328 -0.188 0.000 1.037 167 H CA -0.099 55.874 56.048 -0.125 0.000 1.168 167 H CB 0.215 29.924 29.762 -0.088 0.000 1.497 167 H HN 0.269 nan 8.280 nan 0.000 0.547 168 R N 0.000 120.397 120.500 -0.172 0.000 2.786 168 R HA 0.000 4.340 4.340 0.000 0.000 0.208 168 R CA 0.000 55.975 56.100 -0.209 0.000 0.921 168 R CB 0.000 30.117 30.300 -0.305 0.000 0.687 168 R HN 0.000 nan 8.270 nan 0.000 0.535