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 3chm_1_A DATA FIRST_RESID 4 DATA SEQUENCE EQKQAEIIDQ LVKRASTCKS EALGPLIIEA TSHPSLFAFS EILALPNVAQ DATA SEQUENCE LEGTTDSVYL DLLRLFAHGT WGDYKCNATR LPHLSPDQIL KLKQLTVLTL DATA SEQUENCE AESNKVLPYD TLMVELDVSN VRELEDFLIN ECMYAGIVRG KLDQLKRCFE DATA SEQUENCE VPFAAGRDLR P 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.596 176.600 -0.006 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 4 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 5 Q N 1.302 121.101 119.800 -0.002 0.000 2.386 5 Q HA 0.379 4.786 4.340 0.112 0.000 0.282 5 Q C 0.385 176.382 176.000 -0.006 0.000 1.050 5 Q CA 0.409 56.212 55.803 -0.000 0.000 0.918 5 Q CB 0.932 29.667 28.738 -0.006 0.000 1.266 5 Q HN 0.386 nan 8.270 nan 0.000 0.423 6 K N 0.184 120.580 120.400 -0.007 0.000 1.503 6 K HA -0.164 4.224 4.320 0.112 0.000 0.103 6 K C 1.330 177.917 176.600 -0.021 0.000 2.473 6 K CA 0.906 57.192 56.287 -0.001 0.000 1.092 6 K CB -0.937 31.575 32.500 0.021 0.000 2.753 6 K HN 0.521 nan 8.250 nan 0.000 0.353 7 Q N 0.785 120.577 119.800 -0.014 0.000 2.096 7 Q HA -0.058 4.349 4.340 0.112 0.000 0.204 7 Q C 1.716 177.668 176.000 -0.080 0.000 0.982 7 Q CA 2.459 58.232 55.803 -0.050 0.000 0.850 7 Q CB -0.206 28.533 28.738 0.002 0.000 0.901 7 Q HN 0.450 nan 8.270 nan 0.000 0.422 8 A N 0.616 123.407 122.820 -0.050 0.000 1.933 8 A HA -0.228 4.160 4.320 0.112 0.000 0.218 8 A C 1.780 179.329 177.584 -0.059 0.000 1.175 8 A CA 1.647 53.654 52.037 -0.050 0.000 0.628 8 A CB -0.513 18.469 19.000 -0.030 0.000 0.814 8 A HN 0.566 nan 8.150 nan 0.000 0.444 9 E N -0.376 119.791 120.200 -0.055 0.000 2.051 9 E HA -0.164 4.254 4.350 0.112 0.000 0.192 9 E C 1.859 178.408 176.600 -0.086 0.000 0.991 9 E CA 1.231 57.598 56.400 -0.055 0.000 0.799 9 E CB -0.218 29.460 29.700 -0.038 0.000 0.748 9 E HN 0.529 nan 8.360 nan 0.000 0.449 10 I N 1.001 121.490 120.570 -0.135 0.000 2.315 10 I HA -0.214 4.023 4.170 0.112 0.000 0.248 10 I C 2.363 178.364 176.117 -0.194 0.000 1.117 10 I CA 1.147 62.313 61.300 -0.222 0.000 1.404 10 I CB -0.934 36.795 38.000 -0.453 0.000 1.071 10 I HN 0.156 nan 8.210 nan 0.000 0.419 11 I N 0.908 121.376 120.570 -0.170 0.000 2.127 11 I HA -0.328 3.909 4.170 0.112 0.000 0.241 11 I C 2.203 178.268 176.117 -0.088 0.000 1.075 11 I CA 1.587 62.807 61.300 -0.134 0.000 1.334 11 I CB -0.451 37.478 38.000 -0.119 0.000 1.040 11 I HN 0.162 nan 8.210 nan 0.000 0.405 12 D N 0.391 120.749 120.400 -0.071 0.000 2.149 12 D HA -0.199 4.508 4.640 0.112 0.000 0.198 12 D C 2.294 178.567 176.300 -0.045 0.000 0.990 12 D CA 1.209 55.181 54.000 -0.048 0.000 0.839 12 D CB -0.231 40.546 40.800 -0.038 0.000 0.948 12 D HN 0.454 nan 8.370 nan 0.000 0.460 13 Q N -0.147 119.619 119.800 -0.056 0.000 2.016 13 Q HA -0.053 4.354 4.340 0.112 0.000 0.200 13 Q C 2.556 178.528 176.000 -0.046 0.000 0.978 13 Q CA 0.700 56.474 55.803 -0.048 0.000 0.833 13 Q CB -0.137 28.569 28.738 -0.054 0.000 0.895 13 Q HN 0.306 nan 8.270 nan 0.000 0.427 14 L N 0.113 121.298 121.223 -0.064 0.000 2.079 14 L HA -0.190 4.217 4.340 0.112 0.000 0.210 14 L C 2.368 179.219 176.870 -0.032 0.000 1.081 14 L CA 0.732 55.541 54.840 -0.050 0.000 0.752 14 L CB -0.443 41.575 42.059 -0.068 0.000 0.896 14 L HN 0.095 nan 8.230 nan 0.000 0.433 15 V N -0.219 119.676 119.914 -0.033 0.000 2.427 15 V HA -0.273 3.915 4.120 0.112 0.000 0.248 15 V C 2.457 178.542 176.094 -0.015 0.000 1.051 15 V CA 1.692 63.980 62.300 -0.020 0.000 1.048 15 V CB -0.465 31.347 31.823 -0.020 0.000 0.666 15 V HN 0.412 nan 8.190 nan 0.000 0.456 16 K N -0.246 120.143 120.400 -0.019 0.000 2.057 16 K HA -0.131 4.257 4.320 0.112 0.000 0.206 16 K C 2.403 178.995 176.600 -0.012 0.000 1.050 16 K CA 1.341 57.619 56.287 -0.014 0.000 0.935 16 K CB -0.196 32.294 32.500 -0.016 0.000 0.715 16 K HN 0.381 nan 8.250 nan 0.000 0.439 17 R N 0.328 120.819 120.500 -0.015 0.000 2.075 17 R HA -0.035 4.372 4.340 0.112 0.000 0.232 17 R C 2.367 178.660 176.300 -0.011 0.000 1.126 17 R CA 1.169 57.261 56.100 -0.013 0.000 0.963 17 R CB -0.319 29.972 30.300 -0.014 0.000 0.858 17 R HN 0.161 nan 8.270 nan 0.000 0.435 18 A N 0.431 123.246 122.820 -0.010 0.000 1.978 18 A HA -0.143 4.244 4.320 0.112 0.000 0.220 18 A C 2.053 179.635 177.584 -0.003 0.000 1.170 18 A CA 1.759 53.792 52.037 -0.005 0.000 0.636 18 A CB -0.309 18.690 19.000 -0.001 0.000 0.810 18 A HN 0.225 nan 8.150 nan 0.000 0.448 19 S N -0.992 114.705 115.700 -0.004 0.000 2.496 19 S HA -0.039 4.498 4.470 0.112 0.000 0.224 19 S C 1.850 176.448 174.600 -0.003 0.000 0.996 19 S CA 1.379 59.578 58.200 -0.002 0.000 0.927 19 S CB -0.126 63.073 63.200 -0.002 0.000 0.774 19 S HN 0.899 nan 8.310 nan 0.000 0.524 20 T N -1.051 113.500 114.554 -0.005 0.000 2.990 20 T HA 0.145 4.563 4.350 0.112 0.000 0.249 20 T C 1.108 175.804 174.700 -0.006 0.000 1.039 20 T CA 0.049 62.146 62.100 -0.005 0.000 1.036 20 T CB -0.851 68.013 68.868 -0.006 0.000 0.994 20 T HN 0.510 nan 8.240 nan 0.000 0.489 21 C N 2.198 121.493 119.300 -0.008 0.000 2.580 21 C HA 0.617 5.144 4.460 0.112 0.000 0.371 21 C C 0.541 175.525 174.990 -0.009 0.000 1.308 21 C CA -1.677 57.335 59.018 -0.010 0.000 2.428 21 C CB -0.020 27.712 27.740 -0.013 0.000 2.529 21 C HN 0.402 nan 8.230 nan 0.000 0.657 22 K N 1.642 122.035 120.400 -0.011 0.000 2.355 22 K HA 0.161 4.548 4.320 0.112 0.000 0.270 22 K C 1.542 178.134 176.600 -0.014 0.000 1.003 22 K CA 0.662 56.943 56.287 -0.011 0.000 0.957 22 K CB 0.800 33.293 32.500 -0.012 0.000 0.939 22 K HN 0.940 nan 8.250 nan 0.000 0.482 23 S N 1.361 117.055 115.700 -0.010 0.000 2.419 23 S HA -0.195 4.342 4.470 0.112 0.000 0.235 23 S C 1.348 175.936 174.600 -0.020 0.000 1.019 23 S CA 1.269 59.463 58.200 -0.010 0.000 0.982 23 S CB -0.209 62.989 63.200 -0.003 0.000 0.789 23 S HN 0.589 nan 8.310 nan 0.000 0.490 24 E N 1.970 122.156 120.200 -0.024 0.000 2.265 24 E HA 0.104 4.521 4.350 0.112 0.000 0.196 24 E C 1.969 178.536 176.600 -0.055 0.000 0.996 24 E CA 1.033 57.410 56.400 -0.037 0.000 0.832 24 E CB -0.513 29.169 29.700 -0.030 0.000 0.756 24 E HN 0.772 nan 8.360 nan 0.000 0.491 25 A N -0.147 122.646 122.820 -0.045 0.000 2.251 25 A HA 0.099 4.487 4.320 0.112 0.000 0.209 25 A C 1.773 179.322 177.584 -0.058 0.000 1.187 25 A CA 0.092 52.098 52.037 -0.052 0.000 0.823 25 A CB -0.191 18.788 19.000 -0.035 0.000 0.846 25 A HN 0.168 nan 8.150 nan 0.000 0.486 26 L N -0.923 120.268 121.223 -0.053 0.000 2.109 26 L HA -0.055 4.352 4.340 0.112 0.000 0.207 26 L C 2.805 179.631 176.870 -0.072 0.000 1.086 26 L CA 1.046 55.861 54.840 -0.042 0.000 0.760 26 L CB -0.716 41.333 42.059 -0.016 0.000 0.910 26 L HN 0.467 nan 8.230 nan 0.000 0.437 27 G N 0.883 109.596 108.800 -0.146 0.000 2.459 27 G HA2 -0.206 3.822 3.960 0.112 0.000 0.217 27 G HA3 -0.206 3.822 3.960 0.112 0.000 0.217 27 G C -0.716 174.018 174.900 -0.277 0.000 1.183 27 G CA 0.767 45.675 45.100 -0.320 0.000 0.776 27 G HN 0.303 nan 8.290 nan 0.000 0.552 28 P HA -0.087 nan 4.420 nan 0.000 0.216 28 P C 2.063 179.317 177.300 -0.076 0.000 1.150 28 P CA 0.601 63.620 63.100 -0.135 0.000 0.837 28 P CB -0.131 31.506 31.700 -0.104 0.000 0.786 29 L N -1.170 120.017 121.223 -0.060 0.000 2.083 29 L HA -0.156 4.251 4.340 0.112 0.000 0.209 29 L C 2.185 179.045 176.870 -0.016 0.000 1.083 29 L CA 1.575 56.397 54.840 -0.029 0.000 0.752 29 L CB -0.552 41.494 42.059 -0.021 0.000 0.899 29 L HN -0.129 nan 8.230 nan 0.000 0.433 30 I N -0.262 120.295 120.570 -0.021 0.000 2.226 30 I HA -0.334 3.903 4.170 0.112 0.000 0.245 30 I C 2.341 178.427 176.117 -0.052 0.000 1.100 30 I CA 1.468 62.762 61.300 -0.010 0.000 1.374 30 I CB -0.211 37.808 38.000 0.031 0.000 1.057 30 I HN 0.248 nan 8.210 nan 0.000 0.413 31 I N 0.472 121.018 120.570 -0.041 0.000 2.226 31 I HA -0.294 3.943 4.170 0.112 0.000 0.245 31 I C 2.615 178.698 176.117 -0.057 0.000 1.100 31 I CA 1.407 62.674 61.300 -0.055 0.000 1.374 31 I CB -0.410 37.579 38.000 -0.019 0.000 1.057 31 I HN 0.303 nan 8.210 nan 0.000 0.413 32 E N 1.445 121.630 120.200 -0.026 0.000 2.058 32 E HA -0.283 4.135 4.350 0.112 0.000 0.194 32 E C 2.267 178.894 176.600 0.046 0.000 0.997 32 E CA 1.588 57.994 56.400 0.009 0.000 0.801 32 E CB -0.050 29.661 29.700 0.018 0.000 0.746 32 E HN 0.481 nan 8.360 nan 0.000 0.450 33 A N 0.489 123.336 122.820 0.045 0.000 1.877 33 A HA -0.195 4.193 4.320 0.112 0.000 0.216 33 A C 2.451 180.147 177.584 0.186 0.000 1.186 33 A CA 2.453 54.565 52.037 0.125 0.000 0.620 33 A CB -1.253 17.857 19.000 0.183 0.000 0.822 33 A HN 0.531 nan 8.150 nan 0.000 0.443 34 T N -3.392 111.119 114.554 -0.073 0.000 3.113 34 T HA 0.063 4.481 4.350 0.112 0.000 0.263 34 T C 1.354 175.907 174.700 -0.244 0.000 1.143 34 T CA 1.402 63.233 62.100 -0.447 0.000 1.090 34 T CB -0.100 67.986 68.868 -1.304 0.000 0.922 34 T HN 0.225 nan 8.240 nan 0.000 0.521 35 S N -0.077 115.572 115.700 -0.084 0.000 2.539 35 S HA 0.146 4.684 4.470 0.112 0.000 0.221 35 S C 0.362 174.960 174.600 -0.004 0.000 0.987 35 S CA -0.588 57.592 58.200 -0.034 0.000 0.929 35 S CB -0.187 62.991 63.200 -0.037 0.000 0.832 35 S HN 0.648 nan 8.310 nan 0.000 0.492 36 H N 4.025 123.063 119.070 -0.052 0.000 2.767 36 H HA 0.147 4.769 4.556 0.110 0.000 0.316 36 H C -1.875 173.388 175.328 -0.108 0.000 1.059 36 H CA -1.436 54.572 56.048 -0.066 0.000 1.461 36 H CB 1.464 31.181 29.762 -0.075 0.000 1.475 36 H HN 0.027 nan 8.280 nan 0.000 0.531 37 P HA -0.074 nan 4.420 nan 0.000 0.222 37 P C 0.745 178.085 177.300 0.066 0.000 1.147 37 P CA 0.755 63.833 63.100 -0.036 0.000 0.790 37 P CB 0.516 32.177 31.700 -0.064 0.000 0.780 38 S N -0.991 114.848 115.700 0.232 0.000 2.540 38 S HA 0.164 4.701 4.470 0.112 0.000 0.218 38 S C 0.459 175.050 174.600 -0.015 0.000 0.977 38 S CA -0.306 58.009 58.200 0.190 0.000 0.918 38 S CB -0.214 63.112 63.200 0.210 0.000 0.806 38 S HN 0.016 nan 8.310 nan 0.000 0.496 39 L N 0.896 121.920 121.223 -0.331 0.000 2.305 39 L HA 0.562 4.969 4.340 0.112 0.000 0.284 39 L C -0.683 175.680 176.870 -0.845 0.000 1.013 39 L CA -0.167 54.383 54.840 -0.484 0.000 0.819 39 L CB 0.560 42.344 42.059 -0.458 0.000 1.227 39 L HN 0.086 nan 8.230 nan 0.000 0.417 40 F N 3.408 123.265 119.950 -0.154 0.000 2.817 40 F HA 0.513 5.110 4.527 0.116 0.000 0.333 40 F C 0.780 176.556 175.800 -0.040 0.000 1.085 40 F CA 0.090 58.108 58.000 0.030 0.000 1.170 40 F CB 0.433 39.485 39.000 0.086 0.000 1.066 40 F HN 0.548 nan 8.300 nan 0.000 0.564 41 A N -0.195 122.497 122.820 -0.213 0.000 2.304 41 A HA 0.651 5.038 4.320 0.112 0.000 0.314 41 A C -0.680 176.649 177.584 -0.425 0.000 1.187 41 A CA -0.179 51.785 52.037 -0.123 0.000 0.810 41 A CB 0.090 19.065 19.000 -0.041 0.000 1.183 41 A HN 0.281 nan 8.150 nan 0.000 0.487 42 F N 1.441 121.433 119.950 0.069 0.000 2.706 42 F HA 0.045 4.645 4.527 0.121 0.000 0.313 42 F C 2.301 178.114 175.800 0.022 0.000 1.096 42 F CA 0.701 58.722 58.000 0.035 0.000 1.219 42 F CB 0.633 39.661 39.000 0.047 0.000 1.051 42 F HN 0.602 nan 8.300 nan 0.000 0.568 43 S N -0.121 115.673 115.700 0.157 0.000 2.368 43 S HA -0.225 4.312 4.470 0.112 0.000 0.224 43 S C 1.898 176.554 174.600 0.093 0.000 1.029 43 S CA 1.491 59.771 58.200 0.134 0.000 0.988 43 S CB -0.466 62.821 63.200 0.146 0.000 0.838 43 S HN 0.523 nan 8.310 nan 0.000 0.462 44 E N 1.056 121.291 120.200 0.057 0.000 2.077 44 E HA -0.098 4.320 4.350 0.112 0.000 0.193 44 E C 1.969 178.592 176.600 0.038 0.000 0.989 44 E CA 1.344 57.766 56.400 0.036 0.000 0.800 44 E CB -0.269 29.436 29.700 0.008 0.000 0.746 44 E HN 0.693 nan 8.360 nan 0.000 0.452 45 I N 0.676 121.273 120.570 0.045 0.000 2.202 45 I HA -0.248 3.989 4.170 0.112 0.000 0.242 45 I C 2.517 178.677 176.117 0.072 0.000 1.091 45 I CA 0.459 61.794 61.300 0.057 0.000 1.368 45 I CB -0.249 37.801 38.000 0.084 0.000 1.058 45 I HN 0.225 nan 8.210 nan 0.000 0.410 46 L N 1.396 122.674 121.223 0.092 0.000 2.079 46 L HA -0.169 4.238 4.340 0.112 0.000 0.210 46 L C 2.397 179.308 176.870 0.068 0.000 1.081 46 L CA 2.102 56.986 54.840 0.074 0.000 0.752 46 L CB -0.703 41.393 42.059 0.061 0.000 0.896 46 L HN 0.203 nan 8.230 nan 0.000 0.433 47 A N -0.947 121.914 122.820 0.069 0.000 2.168 47 A HA 0.090 4.478 4.320 0.112 0.000 0.215 47 A C 1.143 178.754 177.584 0.044 0.000 1.152 47 A CA -0.017 52.056 52.037 0.060 0.000 0.716 47 A CB -0.848 18.188 19.000 0.060 0.000 0.794 47 A HN 0.372 nan 8.150 nan 0.000 0.465 48 L N 0.807 122.054 121.223 0.039 0.000 2.540 48 L HA 0.049 4.457 4.340 0.112 0.000 0.276 48 L C -1.030 175.858 176.870 0.029 0.000 1.212 48 L CA -1.237 53.621 54.840 0.029 0.000 0.893 48 L CB 0.389 42.463 42.059 0.025 0.000 1.138 48 L HN 0.161 nan 8.230 nan 0.000 0.491 49 P HA -0.158 nan 4.420 nan 0.000 0.219 49 P C 0.706 178.019 177.300 0.021 0.000 1.146 49 P CA 1.305 64.418 63.100 0.022 0.000 0.808 49 P CB 0.019 31.729 31.700 0.018 0.000 0.779 50 N N -0.086 118.625 118.700 0.018 0.000 2.120 50 N HA -0.086 4.721 4.740 0.112 0.000 0.188 50 N C 1.793 177.316 175.510 0.021 0.000 1.024 50 N CA 1.215 54.275 53.050 0.016 0.000 0.852 50 N CB -0.644 37.850 38.487 0.011 0.000 1.003 50 N HN 0.096 nan 8.380 nan 0.000 0.424 51 V N 1.737 121.667 119.914 0.026 0.000 2.407 51 V HA -0.063 4.125 4.120 0.112 0.000 0.245 51 V C 2.557 178.674 176.094 0.038 0.000 1.041 51 V CA 1.391 63.712 62.300 0.034 0.000 1.040 51 V CB -0.753 31.094 31.823 0.040 0.000 0.671 51 V HN 0.259 nan 8.190 nan 0.000 0.455 52 A N -0.648 122.194 122.820 0.036 0.000 1.978 52 A HA -0.286 4.102 4.320 0.112 0.000 0.220 52 A C 2.066 179.670 177.584 0.032 0.000 1.170 52 A CA 1.738 53.797 52.037 0.037 0.000 0.636 52 A CB -0.458 18.564 19.000 0.036 0.000 0.810 52 A HN 0.641 nan 8.150 nan 0.000 0.448 53 Q N -0.600 119.217 119.800 0.028 0.000 2.482 53 Q HA 0.175 4.583 4.340 0.112 0.000 0.209 53 Q C 1.389 177.405 176.000 0.027 0.000 0.961 53 Q CA 0.079 55.897 55.803 0.024 0.000 0.945 53 Q CB -0.158 28.591 28.738 0.019 0.000 1.012 53 Q HN 0.683 nan 8.270 nan 0.000 0.515 54 L N 0.502 121.745 121.223 0.033 0.000 2.376 54 L HA -0.053 4.355 4.340 0.112 0.000 0.219 54 L C 1.029 177.924 176.870 0.041 0.000 1.133 54 L CA 0.332 55.197 54.840 0.041 0.000 0.816 54 L CB -0.185 41.908 42.059 0.057 0.000 0.933 54 L HN 0.257 nan 8.230 nan 0.000 0.449 55 E N 0.133 120.354 120.200 0.035 0.000 2.414 55 E HA 0.145 4.562 4.350 0.112 0.000 0.263 55 E C 1.163 177.778 176.600 0.025 0.000 1.000 55 E CA 0.809 57.227 56.400 0.030 0.000 0.914 55 E CB 0.404 30.120 29.700 0.028 0.000 0.948 55 E HN 0.273 nan 8.360 nan 0.000 0.444 56 G N 2.971 111.784 108.800 0.023 0.000 2.225 56 G HA2 -0.321 3.706 3.960 0.112 0.000 0.254 56 G HA3 -0.321 3.706 3.960 0.112 0.000 0.254 56 G C 0.446 175.359 174.900 0.021 0.000 0.988 56 G CA 0.596 45.707 45.100 0.019 0.000 0.625 56 G HN 0.827 nan 8.290 nan 0.000 0.527 57 T N -2.218 112.353 114.554 0.028 0.000 2.862 57 T HA 0.557 4.975 4.350 0.112 0.000 0.276 57 T C 1.874 176.599 174.700 0.041 0.000 0.974 57 T CA 1.117 63.236 62.100 0.032 0.000 0.966 57 T CB 1.132 70.020 68.868 0.033 0.000 1.072 57 T HN 0.957 nan 8.240 nan 0.000 0.538 58 T N -1.933 112.647 114.554 0.043 0.000 2.977 58 T HA -0.049 4.368 4.350 0.112 0.000 0.271 58 T C 0.769 175.531 174.700 0.103 0.000 1.105 58 T CA 1.033 63.167 62.100 0.057 0.000 1.116 58 T CB -0.439 68.457 68.868 0.047 0.000 0.878 58 T HN 0.601 nan 8.240 nan 0.000 0.509 59 D N 0.531 121.000 120.400 0.115 0.000 2.368 59 D HA 0.268 4.975 4.640 0.112 0.000 0.218 59 D C 1.764 178.192 176.300 0.214 0.000 1.112 59 D CA 0.007 54.140 54.000 0.222 0.000 0.834 59 D CB 0.037 40.908 40.800 0.118 0.000 0.953 59 D HN 0.330 nan 8.370 nan 0.000 0.505 60 S N -0.290 115.476 115.700 0.110 0.000 2.387 60 S HA -0.155 4.383 4.470 0.112 0.000 0.230 60 S C 1.991 176.610 174.600 0.030 0.000 1.035 60 S CA 0.880 59.118 58.200 0.063 0.000 1.014 60 S CB -0.054 63.165 63.200 0.032 0.000 0.836 60 S HN 0.223 nan 8.310 nan 0.000 0.466 61 V N 0.406 120.306 119.914 -0.024 0.000 2.594 61 V HA -0.128 4.060 4.120 0.112 0.000 0.253 61 V C 1.586 177.502 176.094 -0.296 0.000 1.069 61 V CA 1.801 63.992 62.300 -0.183 0.000 1.082 61 V CB -0.634 31.014 31.823 -0.292 0.000 0.680 61 V HN 0.720 nan 8.190 nan 0.000 0.469 62 Y N -1.102 119.199 120.300 0.003 0.000 2.395 62 Y HA -0.032 4.528 4.550 0.017 0.000 0.293 62 Y C 2.026 177.924 175.900 -0.004 0.000 1.123 62 Y CA 1.373 59.471 58.100 -0.004 0.000 1.227 62 Y CB -0.320 38.133 38.460 -0.011 0.000 1.012 62 Y HN 0.310 nan 8.280 nan 0.000 0.552 63 L N 0.356 121.645 121.223 0.111 0.000 2.056 63 L HA -0.177 4.231 4.340 0.112 0.000 0.207 63 L C 1.605 178.494 176.870 0.032 0.000 1.078 63 L CA 1.861 56.740 54.840 0.065 0.000 0.749 63 L CB -0.714 41.380 42.059 0.058 0.000 0.901 63 L HN 0.069 nan 8.230 nan 0.000 0.433 64 D N -0.488 119.916 120.400 0.007 0.000 2.117 64 D HA -0.210 4.497 4.640 0.112 0.000 0.197 64 D C 2.195 178.502 176.300 0.011 0.000 0.987 64 D CA 1.537 55.535 54.000 -0.003 0.000 0.829 64 D CB -0.297 40.484 40.800 -0.033 0.000 0.961 64 D HN 0.331 nan 8.370 nan 0.000 0.460 65 L N 0.547 121.770 121.223 -0.000 0.000 2.046 65 L HA -0.128 4.280 4.340 0.112 0.000 0.208 65 L C 2.132 179.062 176.870 0.100 0.000 1.077 65 L CA 1.259 56.137 54.840 0.064 0.000 0.747 65 L CB -0.587 41.477 42.059 0.009 0.000 0.896 65 L HN 0.003 nan 8.230 nan 0.000 0.432 66 L N -0.483 120.754 121.223 0.024 0.000 2.046 66 L HA -0.170 4.237 4.340 0.112 0.000 0.208 66 L C 2.662 179.509 176.870 -0.038 0.000 1.077 66 L CA 1.627 56.450 54.840 -0.027 0.000 0.747 66 L CB -0.579 41.480 42.059 0.000 0.000 0.896 66 L HN 0.221 nan 8.230 nan 0.000 0.432 67 R N -0.972 119.510 120.500 -0.029 0.000 2.091 67 R HA -0.189 4.219 4.340 0.112 0.000 0.238 67 R C 2.187 178.434 176.300 -0.090 0.000 1.136 67 R CA 1.688 57.733 56.100 -0.092 0.000 0.959 67 R CB -0.725 29.583 30.300 0.014 0.000 0.856 67 R HN 0.364 nan 8.270 nan 0.000 0.437 68 L N -0.013 121.211 121.223 0.001 0.000 2.017 68 L HA -0.130 4.278 4.340 0.112 0.000 0.208 68 L C 1.780 178.587 176.870 -0.104 0.000 1.073 68 L CA 1.779 56.610 54.840 -0.014 0.000 0.745 68 L CB -0.427 41.647 42.059 0.025 0.000 0.894 68 L HN -0.008 nan 8.230 nan 0.000 0.432 69 F N -0.213 119.609 119.950 -0.212 0.000 2.365 69 F HA -0.038 4.552 4.527 0.105 0.000 0.300 69 F C 2.387 178.057 175.800 -0.216 0.000 1.090 69 F CA 1.022 58.815 58.000 -0.345 0.000 1.408 69 F CB -0.805 37.701 39.000 -0.823 0.000 1.060 69 F HN 0.230 nan 8.300 nan 0.000 0.534 70 A N -1.052 121.727 122.820 -0.069 0.000 1.898 70 A HA -0.101 4.286 4.320 0.112 0.000 0.214 70 A C 1.453 179.035 177.584 -0.003 0.000 1.183 70 A CA 1.672 53.671 52.037 -0.063 0.000 0.622 70 A CB -0.656 18.084 19.000 -0.433 0.000 0.824 70 A HN 0.543 nan 8.150 nan 0.000 0.444 71 H N -2.326 116.798 119.070 0.089 0.000 3.457 71 H HA 0.330 4.955 4.556 0.115 0.000 0.255 71 H C 1.128 176.479 175.328 0.039 0.000 1.082 71 H CA -0.242 55.846 56.048 0.066 0.000 1.189 71 H CB 0.611 30.406 29.762 0.054 0.000 1.511 71 H HN 0.502 nan 8.280 nan 0.000 0.527 72 G N 0.734 109.598 108.800 0.106 0.000 2.521 72 G HA2 0.441 4.469 3.960 0.112 0.000 0.323 72 G HA3 0.441 4.469 3.960 0.112 0.000 0.323 72 G C 0.048 174.962 174.900 0.024 0.000 1.211 72 G CA -0.271 44.860 45.100 0.051 0.000 0.979 72 G HN 0.186 nan 8.290 nan 0.000 0.490 73 T N -3.097 111.477 114.554 0.034 0.000 2.919 73 T HA 0.239 4.657 4.350 0.112 0.000 0.282 73 T C 1.058 175.821 174.700 0.104 0.000 1.020 73 T CA -0.654 61.490 62.100 0.075 0.000 0.994 73 T CB 1.497 70.422 68.868 0.094 0.000 1.180 73 T HN 0.689 nan 8.240 nan 0.000 0.566 74 W N 0.870 122.157 121.300 -0.022 0.000 2.321 74 W HA -0.130 4.594 4.660 0.106 0.000 0.306 74 W C 1.949 178.503 176.519 0.057 0.000 1.217 74 W CA 1.704 59.056 57.345 0.012 0.000 1.257 74 W CB -0.871 28.584 29.460 -0.009 0.000 1.145 74 W HN 0.945 nan 8.180 nan 0.000 0.509 75 G N 0.644 109.413 108.800 -0.051 0.000 2.440 75 G HA2 -0.327 3.700 3.960 0.112 0.000 0.218 75 G HA3 -0.327 3.700 3.960 0.112 0.000 0.218 75 G C 1.198 175.984 174.900 -0.191 0.000 1.154 75 G CA 1.361 46.366 45.100 -0.159 0.000 0.767 75 G HN 0.235 nan 8.290 nan 0.000 0.552 76 D N -0.517 119.820 120.400 -0.106 0.000 2.144 76 D HA -0.135 4.572 4.640 0.112 0.000 0.199 76 D C 1.950 178.155 176.300 -0.159 0.000 0.984 76 D CA 1.005 54.943 54.000 -0.104 0.000 0.834 76 D CB -0.199 40.577 40.800 -0.040 0.000 0.955 76 D HN 0.412 nan 8.370 nan 0.000 0.465 77 Y N 2.296 122.426 120.300 -0.282 0.000 2.145 77 Y HA -0.197 4.406 4.550 0.089 0.000 0.286 77 Y C 2.117 177.780 175.900 -0.395 0.000 1.145 77 Y CA 1.579 59.481 58.100 -0.330 0.000 1.148 77 Y CB -0.108 38.116 38.460 -0.393 0.000 0.981 77 Y HN -0.198 nan 8.280 nan 0.000 0.507 78 K N -0.387 119.541 120.400 -0.786 0.000 2.063 78 K HA -0.198 4.190 4.320 0.112 0.000 0.208 78 K C 2.088 178.382 176.600 -0.509 0.000 1.048 78 K CA 1.729 57.576 56.287 -0.733 0.000 0.928 78 K CB -0.678 31.486 32.500 -0.561 0.000 0.713 78 K HN 0.608 nan 8.250 nan 0.000 0.442 79 C N -0.563 118.516 119.300 -0.369 0.000 2.576 79 C HA 0.212 4.739 4.460 0.112 0.000 0.267 79 C C 0.872 175.712 174.990 -0.249 0.000 1.364 79 C CA -0.393 58.472 59.018 -0.255 0.000 1.723 79 C CB -1.385 26.251 27.740 -0.172 0.000 1.778 79 C HN 0.269 nan 8.230 nan 0.000 0.572 80 N N 0.347 118.847 118.700 -0.333 0.000 2.170 80 N HA 0.366 5.174 4.740 0.112 0.000 0.222 80 N C 1.577 176.875 175.510 -0.352 0.000 1.218 80 N CA 0.554 53.441 53.050 -0.271 0.000 0.889 80 N CB 0.455 38.831 38.487 -0.184 0.000 1.083 80 N HN 0.475 nan 8.380 nan 0.000 0.520 81 A N 0.325 122.817 122.820 -0.547 0.000 1.972 81 A HA -0.166 4.222 4.320 0.112 0.000 0.219 81 A C 2.195 179.594 177.584 -0.307 0.000 1.169 81 A CA 1.968 53.646 52.037 -0.599 0.000 0.635 81 A CB -1.054 17.528 19.000 -0.696 0.000 0.810 81 A HN 0.407 nan 8.150 nan 0.000 0.446 82 T N -3.293 111.120 114.554 -0.235 0.000 3.113 82 T HA 0.050 4.468 4.350 0.112 0.000 0.263 82 T C 1.266 175.876 174.700 -0.151 0.000 1.143 82 T CA 0.957 62.957 62.100 -0.167 0.000 1.090 82 T CB -0.202 68.594 68.868 -0.121 0.000 0.922 82 T HN 0.521 nan 8.240 nan 0.000 0.521 83 R N -0.030 120.376 120.500 -0.158 0.000 2.596 83 R HA 0.520 4.928 4.340 0.112 0.000 0.369 83 R C -0.594 175.625 176.300 -0.134 0.000 1.042 83 R CA -0.183 55.840 56.100 -0.128 0.000 1.120 83 R CB 0.547 30.783 30.300 -0.106 0.000 1.353 83 R HN 0.338 nan 8.270 nan 0.000 0.564 84 L N 0.673 121.809 121.223 -0.145 0.000 2.350 84 L HA 0.573 4.980 4.340 0.112 0.000 0.260 84 L C -2.335 174.452 176.870 -0.138 0.000 1.015 84 L CA -2.507 52.261 54.840 -0.119 0.000 0.821 84 L CB 2.121 44.185 42.059 0.008 0.000 1.370 84 L HN -0.143 nan 8.230 nan 0.000 0.416 85 P HA 0.084 nan 4.420 nan 0.000 0.270 85 P C -0.913 176.398 177.300 0.018 0.000 1.223 85 P CA -0.192 62.856 63.100 -0.086 0.000 0.785 85 P CB 0.284 31.953 31.700 -0.052 0.000 0.923 86 H N 0.547 119.679 119.070 0.103 0.000 2.790 86 H HA 0.179 4.809 4.556 0.122 0.000 0.358 86 H C 0.401 175.788 175.328 0.099 0.000 1.103 86 H CA 0.259 56.389 56.048 0.136 0.000 1.426 86 H CB 0.225 30.051 29.762 0.108 0.000 1.424 86 H HN 0.266 nan 8.280 nan 0.000 0.599 87 L N 1.823 123.181 121.223 0.225 0.000 2.379 87 L HA 0.192 4.599 4.340 0.112 0.000 0.269 87 L C 0.980 177.909 176.870 0.098 0.000 1.084 87 L CA -0.698 54.201 54.840 0.098 0.000 0.802 87 L CB 1.257 43.297 42.059 -0.032 0.000 1.175 87 L HN 0.607 nan 8.230 nan 0.000 0.448 88 S N 1.051 116.794 115.700 0.071 0.000 2.632 88 S HA 0.321 4.859 4.470 0.112 0.000 0.267 88 S C -1.965 172.663 174.600 0.048 0.000 1.276 88 S CA -1.138 57.094 58.200 0.053 0.000 0.998 88 S CB 1.196 64.418 63.200 0.038 0.000 0.953 88 S HN 0.399 nan 8.310 nan 0.000 0.547 89 P HA -0.095 nan 4.420 nan 0.000 0.216 89 P C 0.656 177.979 177.300 0.037 0.000 1.150 89 P CA 1.289 64.404 63.100 0.025 0.000 0.843 89 P CB -0.061 31.648 31.700 0.016 0.000 0.787 90 D N -0.981 119.443 120.400 0.040 0.000 2.144 90 D HA -0.142 4.566 4.640 0.112 0.000 0.200 90 D C 2.099 178.453 176.300 0.090 0.000 0.978 90 D CA 1.096 55.127 54.000 0.053 0.000 0.833 90 D CB -0.489 40.327 40.800 0.027 0.000 0.961 90 D HN 0.295 nan 8.370 nan 0.000 0.470 91 Q N -0.124 119.732 119.800 0.093 0.000 2.119 91 Q HA -0.031 4.376 4.340 0.112 0.000 0.201 91 Q C 2.410 178.557 176.000 0.244 0.000 0.972 91 Q CA 0.620 56.539 55.803 0.192 0.000 0.847 91 Q CB 0.085 28.910 28.738 0.144 0.000 0.903 91 Q HN 0.326 nan 8.270 nan 0.000 0.433 92 I N 0.404 121.040 120.570 0.110 0.000 2.179 92 I HA -0.285 3.952 4.170 0.112 0.000 0.242 92 I C 2.272 178.354 176.117 -0.059 0.000 1.088 92 I CA 0.682 61.979 61.300 -0.005 0.000 1.357 92 I CB -0.282 37.666 38.000 -0.085 0.000 1.051 92 I HN 0.234 nan 8.210 nan 0.000 0.409 93 L N 1.279 122.520 121.223 0.031 0.000 2.013 93 L HA -0.268 4.140 4.340 0.112 0.000 0.212 93 L C 2.465 179.470 176.870 0.225 0.000 1.073 93 L CA 2.033 56.954 54.840 0.135 0.000 0.753 93 L CB -0.734 41.416 42.059 0.151 0.000 0.890 93 L HN 0.122 nan 8.230 nan 0.000 0.432 94 K N -1.034 119.514 120.400 0.247 0.000 2.026 94 K HA -0.216 4.171 4.320 0.112 0.000 0.208 94 K C 2.162 178.945 176.600 0.305 0.000 1.048 94 K CA 1.802 58.295 56.287 0.344 0.000 0.929 94 K CB -0.343 32.384 32.500 0.378 0.000 0.713 94 K HN 0.325 nan 8.250 nan 0.000 0.439 95 L N 1.813 123.136 121.223 0.167 0.000 2.083 95 L HA -0.148 4.260 4.340 0.112 0.000 0.209 95 L C 1.819 178.750 176.870 0.101 0.000 1.083 95 L CA 1.774 56.602 54.840 -0.020 0.000 0.752 95 L CB -0.275 41.704 42.059 -0.134 0.000 0.899 95 L HN 0.113 nan 8.230 nan 0.000 0.433 96 K N -1.157 119.278 120.400 0.059 0.000 2.057 96 K HA -0.179 4.208 4.320 0.112 0.000 0.206 96 K C 2.061 178.830 176.600 0.282 0.000 1.050 96 K CA 1.555 57.852 56.287 0.018 0.000 0.935 96 K CB -0.172 32.125 32.500 -0.338 0.000 0.715 96 K HN 0.466 nan 8.250 nan 0.000 0.439 97 Q N 0.767 120.815 119.800 0.414 0.000 2.061 97 Q HA -0.127 4.281 4.340 0.112 0.000 0.204 97 Q C 2.171 178.338 176.000 0.278 0.000 0.984 97 Q CA 1.289 57.306 55.803 0.356 0.000 0.846 97 Q CB -0.154 28.793 28.738 0.349 0.000 0.902 97 Q HN 0.285 nan 8.270 nan 0.000 0.421 98 L N -0.024 121.380 121.223 0.300 0.000 2.131 98 L HA -0.179 4.228 4.340 0.112 0.000 0.210 98 L C 2.366 179.349 176.870 0.188 0.000 1.092 98 L CA 1.101 56.099 54.840 0.263 0.000 0.759 98 L CB -0.611 41.600 42.059 0.252 0.000 0.903 98 L HN 0.276 nan 8.230 nan 0.000 0.435 99 T N -0.530 114.128 114.554 0.172 0.000 2.746 99 T HA -0.157 4.260 4.350 0.112 0.000 0.267 99 T C 2.026 176.818 174.700 0.154 0.000 1.039 99 T CA 1.325 63.516 62.100 0.151 0.000 1.142 99 T CB -0.224 68.736 68.868 0.153 0.000 0.866 99 T HN 0.068 nan 8.240 nan 0.000 0.444 100 V N 1.708 121.734 119.914 0.187 0.000 2.332 100 V HA -0.144 4.043 4.120 0.112 0.000 0.248 100 V C 2.485 178.670 176.094 0.152 0.000 1.055 100 V CA 1.477 63.896 62.300 0.197 0.000 1.038 100 V CB -0.744 31.233 31.823 0.257 0.000 0.651 100 V HN 0.464 nan 8.190 nan 0.000 0.450 101 L N -0.497 120.807 121.223 0.136 0.000 2.046 101 L HA -0.181 4.226 4.340 0.112 0.000 0.208 101 L C 2.625 179.552 176.870 0.095 0.000 1.077 101 L CA 1.962 56.863 54.840 0.103 0.000 0.747 101 L CB -1.156 40.967 42.059 0.106 0.000 0.896 101 L HN 0.338 nan 8.230 nan 0.000 0.432 102 T N 0.464 115.083 114.554 0.109 0.000 2.708 102 T HA -0.151 4.267 4.350 0.112 0.000 0.266 102 T C 2.007 176.751 174.700 0.073 0.000 1.037 102 T CA 1.258 63.413 62.100 0.092 0.000 1.146 102 T CB -0.243 68.684 68.868 0.098 0.000 0.865 102 T HN 0.188 nan 8.240 nan 0.000 0.435 103 L N 0.694 121.967 121.223 0.083 0.000 2.046 103 L HA -0.070 4.337 4.340 0.112 0.000 0.208 103 L C 2.974 179.869 176.870 0.043 0.000 1.077 103 L CA 1.214 56.096 54.840 0.070 0.000 0.747 103 L CB -0.600 41.517 42.059 0.096 0.000 0.896 103 L HN 0.233 nan 8.230 nan 0.000 0.432 104 A N -0.556 122.287 122.820 0.038 0.000 2.015 104 A HA -0.214 4.174 4.320 0.112 0.000 0.219 104 A C 2.270 179.844 177.584 -0.018 0.000 1.163 104 A CA 1.455 53.484 52.037 -0.014 0.000 0.646 104 A CB -0.407 18.579 19.000 -0.023 0.000 0.806 104 A HN 0.486 nan 8.150 nan 0.000 0.448 105 E N -0.025 120.181 120.200 0.011 0.000 2.106 105 E HA -0.125 4.293 4.350 0.112 0.000 0.192 105 E C 1.844 178.445 176.600 0.002 0.000 0.984 105 E CA 1.342 57.748 56.400 0.011 0.000 0.806 105 E CB -0.034 29.686 29.700 0.033 0.000 0.750 105 E HN 0.545 nan 8.360 nan 0.000 0.458 106 S N 0.186 115.891 115.700 0.008 0.000 2.414 106 S HA 0.063 4.600 4.470 0.112 0.000 0.227 106 S C 0.363 174.957 174.600 -0.010 0.000 1.022 106 S CA 0.226 58.428 58.200 0.004 0.000 0.958 106 S CB 0.126 63.335 63.200 0.015 0.000 0.797 106 S HN 0.214 nan 8.310 nan 0.000 0.493 107 N N -0.053 118.635 118.700 -0.019 0.000 2.406 107 N HA 0.208 5.016 4.740 0.112 0.000 0.283 107 N C -0.644 174.824 175.510 -0.069 0.000 1.074 107 N CA -0.334 52.694 53.050 -0.035 0.000 0.916 107 N CB 1.759 40.236 38.487 -0.017 0.000 1.639 107 N HN -0.031 nan 8.380 nan 0.000 0.485 108 K N 0.098 120.441 120.400 -0.095 0.000 2.418 108 K HA 0.171 4.558 4.320 0.112 0.000 0.195 108 K C 0.126 176.626 176.600 -0.166 0.000 1.035 108 K CA 0.577 56.772 56.287 -0.153 0.000 1.003 108 K CB 0.546 32.947 32.500 -0.166 0.000 0.793 108 K HN 0.198 nan 8.250 nan 0.000 0.494 109 V N 2.509 122.361 119.914 -0.103 0.000 2.409 109 V HA 0.299 4.487 4.120 0.112 0.000 0.291 109 V C -0.647 175.435 176.094 -0.020 0.000 1.020 109 V CA -0.704 61.552 62.300 -0.073 0.000 0.848 109 V CB 1.623 33.415 31.823 -0.051 0.000 0.990 109 V HN 0.087 nan 8.190 nan 0.000 0.430 110 L N 7.297 128.538 121.223 0.030 0.000 2.316 110 L HA 0.490 4.898 4.340 0.112 0.000 0.280 110 L C -2.563 174.416 176.870 0.182 0.000 1.006 110 L CA -1.846 53.063 54.840 0.114 0.000 0.836 110 L CB 2.216 44.382 42.059 0.177 0.000 1.221 110 L HN 0.392 nan 8.230 nan 0.000 0.418 111 P HA 0.005 nan 4.420 nan 0.000 0.268 111 P C 0.141 177.600 177.300 0.265 0.000 1.205 111 P CA -0.189 62.993 63.100 0.136 0.000 0.771 111 P CB 0.457 32.206 31.700 0.080 0.000 0.858 112 Y N 1.172 121.514 120.300 0.069 0.000 2.207 112 Y HA -0.208 4.410 4.550 0.113 0.000 0.287 112 Y C 1.863 177.788 175.900 0.042 0.000 1.156 112 Y CA 1.482 59.616 58.100 0.057 0.000 1.182 112 Y CB -1.169 37.316 38.460 0.041 0.000 0.979 112 Y HN 0.390 nan 8.280 nan 0.000 0.521 113 D N -1.114 119.407 120.400 0.201 0.000 2.144 113 D HA -0.126 4.582 4.640 0.112 0.000 0.199 113 D C 2.127 178.482 176.300 0.091 0.000 0.984 113 D CA 1.791 55.860 54.000 0.116 0.000 0.834 113 D CB -0.509 40.342 40.800 0.085 0.000 0.955 113 D HN 0.274 nan 8.370 nan 0.000 0.465 114 T N 1.151 115.765 114.554 0.099 0.000 2.708 114 T HA -0.067 4.350 4.350 0.112 0.000 0.266 114 T C 2.270 177.020 174.700 0.084 0.000 1.037 114 T CA 0.524 62.675 62.100 0.084 0.000 1.146 114 T CB -0.337 68.582 68.868 0.086 0.000 0.865 114 T HN 0.092 nan 8.240 nan 0.000 0.435 115 L N 0.280 121.566 121.223 0.105 0.000 2.042 115 L HA -0.111 4.297 4.340 0.112 0.000 0.210 115 L C 2.735 179.618 176.870 0.021 0.000 1.076 115 L CA 1.394 56.282 54.840 0.079 0.000 0.749 115 L CB -0.502 41.615 42.059 0.096 0.000 0.893 115 L HN 0.297 nan 8.230 nan 0.000 0.432 116 M N -1.351 118.258 119.600 0.015 0.000 2.159 116 M HA -0.200 4.347 4.480 0.112 0.000 0.263 116 M C 2.252 178.554 176.300 0.003 0.000 1.063 116 M CA 1.372 56.662 55.300 -0.017 0.000 1.110 116 M CB -0.281 32.315 32.600 -0.006 0.000 1.374 116 M HN 0.103 nan 8.290 nan 0.000 0.411 117 V N 0.090 120.024 119.914 0.032 0.000 2.307 117 V HA -0.213 3.975 4.120 0.112 0.000 0.245 117 V C 2.262 178.399 176.094 0.071 0.000 1.045 117 V CA 1.648 63.976 62.300 0.048 0.000 1.024 117 V CB -0.639 31.213 31.823 0.048 0.000 0.651 117 V HN 0.417 nan 8.190 nan 0.000 0.449 118 E N 0.002 120.244 120.200 0.071 0.000 2.204 118 E HA -0.080 4.338 4.350 0.112 0.000 0.194 118 E C 1.903 178.580 176.600 0.128 0.000 0.989 118 E CA 1.026 57.489 56.400 0.106 0.000 0.824 118 E CB 0.005 29.761 29.700 0.092 0.000 0.756 118 E HN 0.527 nan 8.360 nan 0.000 0.477 119 L N 0.290 121.516 121.223 0.006 0.000 2.640 119 L HA 0.090 4.497 4.340 0.112 0.000 0.230 119 L C -0.179 176.555 176.870 -0.226 0.000 1.123 119 L CA -0.192 54.538 54.840 -0.183 0.000 0.900 119 L CB 0.205 42.060 42.059 -0.340 0.000 1.146 119 L HN -0.134 nan 8.230 nan 0.000 0.484 120 D N 1.060 121.447 120.400 -0.022 0.000 2.689 120 D HA -0.135 4.573 4.640 0.112 0.000 0.237 120 D C -0.409 175.832 176.300 -0.098 0.000 1.148 120 D CA 0.495 54.499 54.000 0.008 0.000 0.656 120 D CB -0.955 39.937 40.800 0.153 0.000 1.050 120 D HN -0.019 nan 8.370 nan 0.000 0.426 121 V N 0.953 120.793 119.914 -0.123 0.000 2.427 121 V HA 0.334 4.521 4.120 0.112 0.000 0.286 121 V C 1.495 177.545 176.094 -0.073 0.000 1.034 121 V CA 0.326 62.545 62.300 -0.135 0.000 0.893 121 V CB 1.917 33.625 31.823 -0.192 0.000 0.982 121 V HN 0.292 nan 8.190 nan 0.000 0.452 122 S N 2.802 118.468 115.700 -0.057 0.000 2.535 122 S HA 0.153 4.691 4.470 0.112 0.000 0.214 122 S C 0.342 174.928 174.600 -0.024 0.000 0.980 122 S CA 0.132 58.315 58.200 -0.029 0.000 0.907 122 S CB -0.381 62.807 63.200 -0.020 0.000 0.790 122 S HN 0.981 nan 8.310 nan 0.000 0.510 123 N N -1.778 116.899 118.700 -0.039 0.000 2.823 123 N HA 0.409 5.216 4.740 0.112 0.000 0.251 123 N C 0.112 175.590 175.510 -0.053 0.000 1.392 123 N CA -0.833 52.200 53.050 -0.029 0.000 0.864 123 N CB 1.077 39.552 38.487 -0.020 0.000 1.481 123 N HN -0.199 nan 8.380 nan 0.000 0.508 124 V N 0.231 120.124 119.914 -0.035 0.000 2.427 124 V HA -0.131 4.056 4.120 0.112 0.000 0.248 124 V C 2.595 178.627 176.094 -0.103 0.000 1.051 124 V CA 1.837 64.091 62.300 -0.076 0.000 1.048 124 V CB -0.788 31.063 31.823 0.047 0.000 0.666 124 V HN 0.767 nan 8.190 nan 0.000 0.456 125 R N 0.025 120.495 120.500 -0.050 0.000 2.083 125 R HA -0.212 4.195 4.340 0.112 0.000 0.237 125 R C 2.326 178.589 176.300 -0.062 0.000 1.137 125 R CA 2.118 58.191 56.100 -0.045 0.000 0.951 125 R CB -0.184 30.102 30.300 -0.024 0.000 0.851 125 R HN 0.617 nan 8.270 nan 0.000 0.434 126 E N 0.193 120.356 120.200 -0.061 0.000 2.072 126 E HA -0.206 4.211 4.350 0.112 0.000 0.191 126 E C 2.005 178.567 176.600 -0.063 0.000 0.985 126 E CA 1.056 57.423 56.400 -0.054 0.000 0.801 126 E CB -0.137 29.528 29.700 -0.058 0.000 0.750 126 E HN 0.193 nan 8.360 nan 0.000 0.452 127 L N 1.882 123.033 121.223 -0.121 0.000 1.989 127 L HA -0.235 4.173 4.340 0.112 0.000 0.211 127 L C 1.930 178.698 176.870 -0.170 0.000 1.071 127 L CA 1.928 56.670 54.840 -0.165 0.000 0.749 127 L CB -0.303 41.578 42.059 -0.295 0.000 0.890 127 L HN 0.047 nan 8.230 nan 0.000 0.431 128 E N -0.659 119.404 120.200 -0.229 0.000 2.077 128 E HA -0.230 4.188 4.350 0.112 0.000 0.193 128 E C 1.849 178.373 176.600 -0.128 0.000 0.989 128 E CA 1.292 57.567 56.400 -0.209 0.000 0.800 128 E CB -0.221 29.389 29.700 -0.150 0.000 0.746 128 E HN 0.569 nan 8.360 nan 0.000 0.452 129 D N 0.275 120.629 120.400 -0.077 0.000 2.123 129 D HA -0.175 4.532 4.640 0.112 0.000 0.196 129 D C 1.616 177.892 176.300 -0.041 0.000 0.992 129 D CA 0.823 54.791 54.000 -0.053 0.000 0.833 129 D CB -0.330 40.452 40.800 -0.032 0.000 0.954 129 D HN 0.093 nan 8.370 nan 0.000 0.455 130 F N 1.083 120.949 119.950 -0.140 0.000 2.113 130 F HA -0.090 4.504 4.527 0.111 0.000 0.297 130 F C 2.156 177.878 175.800 -0.130 0.000 1.103 130 F CA 1.068 58.994 58.000 -0.124 0.000 1.248 130 F CB -0.300 38.620 39.000 -0.133 0.000 0.999 130 F HN -0.114 nan 8.300 nan 0.000 0.475 131 L N -0.200 120.931 121.223 -0.153 0.000 2.046 131 L HA -0.234 4.174 4.340 0.112 0.000 0.208 131 L C 2.376 179.072 176.870 -0.291 0.000 1.077 131 L CA 1.485 56.137 54.840 -0.314 0.000 0.747 131 L CB -0.652 41.104 42.059 -0.505 0.000 0.896 131 L HN 0.206 nan 8.230 nan 0.000 0.432 132 I N -0.457 119.984 120.570 -0.215 0.000 2.235 132 I HA -0.179 4.058 4.170 0.112 0.000 0.241 132 I C 1.853 177.910 176.117 -0.100 0.000 1.085 132 I CA 1.016 62.239 61.300 -0.130 0.000 1.378 132 I CB -0.271 37.674 38.000 -0.092 0.000 1.076 132 I HN 0.245 nan 8.210 nan 0.000 0.415 133 N N 0.088 118.705 118.700 -0.138 0.000 2.422 133 N HA -0.049 4.758 4.740 0.112 0.000 0.181 133 N C 1.448 176.862 175.510 -0.161 0.000 1.080 133 N CA 0.725 53.686 53.050 -0.148 0.000 0.893 133 N CB 0.143 38.532 38.487 -0.164 0.000 0.973 133 N HN 0.373 nan 8.380 nan 0.000 0.456 134 E N -0.671 119.377 120.200 -0.253 0.000 2.306 134 E HA 0.177 4.595 4.350 0.112 0.000 0.201 134 E C 1.686 178.140 176.600 -0.243 0.000 0.874 134 E CA 0.200 56.432 56.400 -0.279 0.000 0.972 134 E CB -0.100 29.228 29.700 -0.620 0.000 0.957 134 E HN 0.172 nan 8.360 nan 0.000 0.492 135 C N 1.021 120.108 119.300 -0.356 0.000 2.602 135 C HA 0.150 4.678 4.460 0.112 0.000 0.282 135 C C 2.800 177.729 174.990 -0.101 0.000 1.313 135 C CA 0.368 59.250 59.018 -0.227 0.000 1.699 135 C CB -0.802 26.815 27.740 -0.206 0.000 2.124 135 C HN 0.340 nan 8.230 nan 0.000 0.509 136 M N -0.129 119.436 119.600 -0.058 0.000 2.117 136 M HA -0.171 4.376 4.480 0.112 0.000 0.262 136 M C 2.201 178.508 176.300 0.012 0.000 1.065 136 M CA 1.919 57.220 55.300 0.001 0.000 1.114 136 M CB -0.685 31.928 32.600 0.021 0.000 1.361 136 M HN 0.525 nan 8.290 nan 0.000 0.408 137 Y N 1.170 121.417 120.300 -0.089 0.000 2.165 137 Y HA -0.219 4.397 4.550 0.111 0.000 0.286 137 Y C 2.312 178.184 175.900 -0.046 0.000 1.155 137 Y CA 1.675 59.737 58.100 -0.064 0.000 1.164 137 Y CB -0.398 38.018 38.460 -0.072 0.000 0.978 137 Y HN 0.172 nan 8.280 nan 0.000 0.513 138 A N -0.515 122.239 122.820 -0.110 0.000 2.168 138 A HA 0.238 4.625 4.320 0.112 0.000 0.215 138 A C 1.990 179.470 177.584 -0.174 0.000 1.152 138 A CA 1.073 53.019 52.037 -0.151 0.000 0.716 138 A CB -1.355 17.635 19.000 -0.017 0.000 0.794 138 A HN 1.060 nan 8.150 nan 0.000 0.465 139 G N -0.320 108.385 108.800 -0.159 0.000 2.143 139 G HA2 -0.312 3.715 3.960 0.112 0.000 0.249 139 G HA3 -0.312 3.715 3.960 0.112 0.000 0.249 139 G C 0.782 175.600 174.900 -0.138 0.000 0.981 139 G CA 0.574 45.598 45.100 -0.127 0.000 0.665 139 G HN 1.254 nan 8.290 nan 0.000 0.528 140 I N -1.753 118.694 120.570 -0.205 0.000 3.603 140 I HA 0.514 4.751 4.170 0.112 0.000 0.297 140 I C 0.791 176.852 176.117 -0.092 0.000 1.269 140 I CA 0.417 61.568 61.300 -0.250 0.000 1.361 140 I CB 0.247 37.920 38.000 -0.545 0.000 1.063 140 I HN 0.446 nan 8.210 nan 0.000 0.448 141 V N -0.801 119.105 119.914 -0.013 0.000 3.049 141 V HA 0.652 4.839 4.120 0.112 0.000 0.309 141 V C -0.878 175.297 176.094 0.135 0.000 1.148 141 V CA -0.835 61.522 62.300 0.095 0.000 0.990 141 V CB 2.047 33.995 31.823 0.208 0.000 1.039 141 V HN 0.231 nan 8.190 nan 0.000 0.430 142 R N 1.395 122.012 120.500 0.195 0.000 2.575 142 R HA 0.869 5.276 4.340 0.112 0.000 0.293 142 R C -0.062 176.396 176.300 0.262 0.000 0.983 142 R CA -0.087 56.150 56.100 0.228 0.000 0.887 142 R CB 2.282 32.698 30.300 0.194 0.000 1.184 142 R HN 1.369 nan 8.270 nan 0.000 0.445 143 G N 1.484 110.451 108.800 0.278 0.000 2.494 143 G HA2 0.347 4.374 3.960 0.112 0.000 0.308 143 G HA3 0.347 4.374 3.960 0.112 0.000 0.308 143 G C -1.665 173.409 174.900 0.290 0.000 1.263 143 G CA -0.732 44.497 45.100 0.214 0.000 0.840 143 G HN 0.292 nan 8.290 nan 0.000 0.479 144 K N -0.038 120.532 120.400 0.285 0.000 2.427 144 K HA 0.585 4.973 4.320 0.112 0.000 0.252 144 K C -1.018 175.793 176.600 0.352 0.000 0.931 144 K CA -0.607 55.828 56.287 0.247 0.000 0.793 144 K CB 2.765 35.346 32.500 0.135 0.000 1.211 144 K HN 0.268 nan 8.250 nan 0.000 0.426 145 L N 2.108 123.484 121.223 0.256 0.000 2.275 145 L HA 0.281 4.689 4.340 0.112 0.000 0.288 145 L C -0.380 176.587 176.870 0.161 0.000 1.046 145 L CA -0.525 54.465 54.840 0.251 0.000 0.805 145 L CB 0.948 43.110 42.059 0.171 0.000 1.193 145 L HN 0.581 nan 8.230 nan 0.000 0.426 146 D N 2.856 123.321 120.400 0.109 0.000 2.460 146 D HA 0.156 4.863 4.640 0.112 0.000 0.232 146 D C 0.613 176.867 176.300 -0.076 0.000 1.079 146 D CA -0.303 53.701 54.000 0.006 0.000 0.864 146 D CB 1.296 42.079 40.800 -0.029 0.000 1.048 146 D HN 0.501 nan 8.370 nan 0.000 0.523 147 Q N 2.618 122.421 119.800 0.004 0.000 2.172 147 Q HA -0.020 4.387 4.340 0.112 0.000 0.200 147 Q C 1.843 177.821 176.000 -0.038 0.000 0.964 147 Q CA 0.676 56.493 55.803 0.024 0.000 0.855 147 Q CB 0.666 29.451 28.738 0.078 0.000 0.918 147 Q HN 0.565 nan 8.270 nan 0.000 0.444 148 L N 0.660 121.861 121.223 -0.037 0.000 2.072 148 L HA -0.128 4.279 4.340 0.112 0.000 0.205 148 L C 2.086 178.914 176.870 -0.071 0.000 1.079 148 L CA 1.196 56.014 54.840 -0.037 0.000 0.752 148 L CB -0.148 41.898 42.059 -0.021 0.000 0.906 148 L HN 0.107 nan 8.230 nan 0.000 0.436 149 K N -0.023 120.313 120.400 -0.107 0.000 2.404 149 K HA 0.130 4.517 4.320 0.112 0.000 0.194 149 K C -0.125 176.335 176.600 -0.232 0.000 1.023 149 K CA -0.165 56.045 56.287 -0.127 0.000 1.094 149 K CB 0.397 32.840 32.500 -0.096 0.000 0.841 149 K HN 0.113 nan 8.250 nan 0.000 0.523 150 R N 0.233 120.487 120.500 -0.409 0.000 3.209 150 R HA -0.182 4.225 4.340 0.112 0.000 0.252 150 R C -1.014 174.703 176.300 -0.972 0.000 0.958 150 R CA 0.303 55.890 56.100 -0.855 0.000 0.651 150 R CB -2.367 27.737 30.300 -0.327 0.000 1.142 150 R HN 0.290 nan 8.270 nan 0.000 0.441 151 C N 1.171 119.929 119.300 -0.902 0.000 2.701 151 C HA 0.600 5.127 4.460 0.112 0.000 0.336 151 C C -0.975 174.078 174.990 0.104 0.000 1.123 151 C CA -1.159 57.712 59.018 -0.245 0.000 1.326 151 C CB 1.362 29.027 27.740 -0.125 0.000 1.833 151 C HN 0.448 nan 8.230 nan 0.000 0.473 152 F N 5.089 125.126 119.950 0.145 0.000 2.361 152 F HA 0.508 5.102 4.527 0.112 0.000 0.364 152 F C 0.221 176.065 175.800 0.073 0.000 1.120 152 F CA -0.669 57.434 58.000 0.172 0.000 1.102 152 F CB 0.765 39.896 39.000 0.219 0.000 1.183 152 F HN 0.667 nan 8.300 nan 0.000 0.476 153 E N 4.810 125.026 120.200 0.027 0.000 2.217 153 E HA 0.291 4.708 4.350 0.112 0.000 0.279 153 E C -0.861 175.439 176.600 -0.501 0.000 1.068 153 E CA -0.347 55.940 56.400 -0.188 0.000 0.882 153 E CB 1.873 31.538 29.700 -0.059 0.000 1.039 153 E HN 0.398 nan 8.360 nan 0.000 0.418 154 V N 6.855 126.418 119.914 -0.586 0.000 2.383 154 V HA 0.168 4.356 4.120 0.112 0.000 0.261 154 V C -2.095 173.758 176.094 -0.401 0.000 0.987 154 V CA -1.771 60.144 62.300 -0.640 0.000 0.853 154 V CB 1.230 32.470 31.823 -0.972 0.000 1.095 154 V HN 0.534 nan 8.190 nan 0.000 0.461 155 P HA 0.055 nan 4.420 nan 0.000 0.225 155 P C -0.024 176.819 177.300 -0.761 0.000 1.156 155 P CA 0.842 63.536 63.100 -0.676 0.000 0.787 155 P CB 0.070 31.189 31.700 -0.969 0.000 0.802 156 F N 0.531 120.433 119.950 -0.080 0.000 2.496 156 F HA 0.647 5.241 4.527 0.112 0.000 0.341 156 F C 0.143 175.912 175.800 -0.052 0.000 1.134 156 F CA -1.312 56.657 58.000 -0.051 0.000 0.968 156 F CB 1.432 40.411 39.000 -0.033 0.000 1.205 156 F HN -0.161 nan 8.300 nan 0.000 0.436 157 A N 1.862 124.741 122.820 0.100 0.000 2.455 157 A HA 0.860 5.248 4.320 0.112 0.000 0.300 157 A C -0.669 176.939 177.584 0.041 0.000 1.040 157 A CA -0.780 51.286 52.037 0.048 0.000 0.697 157 A CB 0.985 19.992 19.000 0.011 0.000 1.265 157 A HN 0.967 nan 8.150 nan 0.000 0.407 158 A N 0.977 123.802 122.820 0.009 0.000 2.531 158 A HA 0.518 4.906 4.320 0.112 0.000 0.236 158 A C 0.819 178.426 177.584 0.038 0.000 1.062 158 A CA 0.589 52.630 52.037 0.006 0.000 0.760 158 A CB -0.024 18.946 19.000 -0.052 0.000 0.995 158 A HN 1.950 nan 8.150 nan 0.000 0.501 159 G N 0.719 109.551 108.800 0.054 0.000 2.338 159 G HA2 0.441 4.468 3.960 0.112 0.000 0.298 159 G HA3 0.441 4.468 3.960 0.112 0.000 0.298 159 G C 0.626 175.587 174.900 0.102 0.000 1.140 159 G CA -0.610 44.533 45.100 0.071 0.000 0.860 159 G HN 0.811 nan 8.290 nan 0.000 0.470 160 R N 0.711 121.287 120.500 0.127 0.000 2.119 160 R HA -0.040 4.367 4.340 0.112 0.000 0.222 160 R C 1.295 177.690 176.300 0.160 0.000 1.088 160 R CA 1.325 57.529 56.100 0.174 0.000 0.984 160 R CB 0.220 30.639 30.300 0.199 0.000 0.884 160 R HN 0.696 nan 8.270 nan 0.000 0.447 161 D N 0.303 120.781 120.400 0.130 0.000 2.319 161 D HA -0.053 4.655 4.640 0.112 0.000 0.230 161 D C 0.287 176.640 176.300 0.088 0.000 1.094 161 D CA -0.243 53.829 54.000 0.121 0.000 0.856 161 D CB -0.211 40.652 40.800 0.105 0.000 0.915 161 D HN -0.066 nan 8.370 nan 0.000 0.517 162 L N 2.320 123.589 121.223 0.077 0.000 2.628 162 L HA 0.098 4.505 4.340 0.112 0.000 0.274 162 L C 0.364 177.260 176.870 0.043 0.000 1.209 162 L CA 0.666 55.537 54.840 0.052 0.000 0.930 162 L CB -0.314 41.771 42.059 0.045 0.000 1.183 162 L HN 0.322 nan 8.230 nan 0.000 0.492 163 R N 3.528 124.050 120.500 0.036 0.000 2.752 163 R HA 0.751 5.159 4.340 0.112 0.000 0.271 163 R C -2.541 173.773 176.300 0.022 0.000 1.026 163 R CA -1.616 54.503 56.100 0.032 0.000 0.901 163 R CB -0.418 29.911 30.300 0.047 0.000 1.243 163 R HN 0.386 nan 8.270 nan 0.000 0.463 164 P HA 0.000 nan 4.420 nan 0.000 0.216 164 P CA 0.000 63.108 63.100 0.013 0.000 0.800 164 P CB 0.000 31.707 31.700 0.011 0.000 0.726