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 2znz_1_H DATA FIRST_RESID 25 DATA SEQUENCE LDEIDKKIIK ILQNDGKAPL REISKITGLA ESTIHERIRK LRESGVIKKF DATA SEQUENCE TAIIDPEALG YSMLAFILVK VKAGKYSEVA SNLAKYPEIV EVYETTGDYD DATA SEQUENCE MVVKIRTKNS EELNNFLDLI GSIPGVEGTH TMIVLKTHKE TTELPI 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.869 176.870 -0.002 0.000 1.165 25 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 25 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 26 D N 2.556 122.956 120.400 -0.000 0.000 2.406 26 D HA 0.066 4.683 4.640 -0.039 0.000 0.234 26 D C 1.002 177.303 176.300 0.001 0.000 1.196 26 D CA 0.177 54.178 54.000 0.001 0.000 0.881 26 D CB 0.899 41.701 40.800 0.004 0.000 1.205 26 D HN 0.479 nan 8.370 nan 0.000 0.453 27 E N 0.514 120.715 120.200 0.002 0.000 2.204 27 E HA -0.126 4.201 4.350 -0.039 0.000 0.194 27 E C 2.028 178.630 176.600 0.004 0.000 0.989 27 E CA 0.579 56.980 56.400 0.002 0.000 0.824 27 E CB -0.002 29.699 29.700 0.002 0.000 0.756 27 E HN 0.463 nan 8.360 nan 0.000 0.477 28 I N 1.620 122.194 120.570 0.005 0.000 2.202 28 I HA -0.250 3.897 4.170 -0.039 0.000 0.242 28 I C 1.968 178.090 176.117 0.008 0.000 1.091 28 I CA 1.165 62.470 61.300 0.008 0.000 1.368 28 I CB -0.121 37.885 38.000 0.010 0.000 1.058 28 I HN -0.080 nan 8.210 nan 0.000 0.410 29 D N 0.880 121.284 120.400 0.006 0.000 2.106 29 D HA -0.216 4.401 4.640 -0.039 0.000 0.191 29 D C 2.196 178.497 176.300 0.001 0.000 0.997 29 D CA 1.370 55.372 54.000 0.004 0.000 0.834 29 D CB -0.241 40.559 40.800 -0.000 0.000 0.956 29 D HN 0.308 nan 8.370 nan 0.000 0.448 30 K N 0.580 120.979 120.400 -0.001 0.000 2.063 30 K HA -0.121 4.176 4.320 -0.039 0.000 0.208 30 K C 2.153 178.753 176.600 0.000 0.000 1.048 30 K CA 0.907 57.192 56.287 -0.003 0.000 0.928 30 K CB 0.014 32.512 32.500 -0.003 0.000 0.713 30 K HN 0.106 nan 8.250 nan 0.000 0.442 31 K N 0.643 121.045 120.400 0.004 0.000 2.057 31 K HA -0.099 4.198 4.320 -0.039 0.000 0.207 31 K C 2.138 178.745 176.600 0.012 0.000 1.049 31 K CA 1.226 57.517 56.287 0.008 0.000 0.931 31 K CB -0.127 32.379 32.500 0.009 0.000 0.714 31 K HN 0.095 nan 8.250 nan 0.000 0.440 32 I N 0.904 121.482 120.570 0.014 0.000 2.163 32 I HA -0.278 3.869 4.170 -0.039 0.000 0.240 32 I C 2.211 178.339 176.117 0.019 0.000 1.081 32 I CA 1.172 62.486 61.300 0.023 0.000 1.353 32 I CB -0.250 37.767 38.000 0.028 0.000 1.054 32 I HN 0.079 nan 8.210 nan 0.000 0.407 33 I N 0.726 121.298 120.570 0.004 0.000 2.185 33 I HA -0.387 3.760 4.170 -0.039 0.000 0.246 33 I C 2.637 178.746 176.117 -0.013 0.000 1.088 33 I CA 1.610 62.901 61.300 -0.014 0.000 1.347 33 I CB -0.414 37.572 38.000 -0.024 0.000 1.041 33 I HN 0.203 nan 8.210 nan 0.000 0.415 34 K N 1.101 121.499 120.400 -0.004 0.000 2.063 34 K HA -0.199 4.097 4.320 -0.039 0.000 0.208 34 K C 2.108 178.711 176.600 0.006 0.000 1.048 34 K CA 1.676 57.962 56.287 -0.002 0.000 0.928 34 K CB -0.110 32.391 32.500 0.001 0.000 0.713 34 K HN 0.279 nan 8.250 nan 0.000 0.442 35 I N 0.964 121.543 120.570 0.015 0.000 2.252 35 I HA -0.271 3.876 4.170 -0.039 0.000 0.245 35 I C 2.112 178.251 176.117 0.037 0.000 1.102 35 I CA 0.955 62.271 61.300 0.026 0.000 1.385 35 I CB -0.121 37.898 38.000 0.032 0.000 1.064 35 I HN 0.150 nan 8.210 nan 0.000 0.414 36 L N -0.091 121.159 121.223 0.044 0.000 2.201 36 L HA -0.189 4.128 4.340 -0.039 0.000 0.212 36 L C 2.574 179.452 176.870 0.014 0.000 1.105 36 L CA 1.126 56.006 54.840 0.066 0.000 0.775 36 L CB -0.587 41.522 42.059 0.084 0.000 0.913 36 L HN 0.334 nan 8.230 nan 0.000 0.440 37 Q N -0.174 119.616 119.800 -0.016 0.000 2.084 37 Q HA -0.221 4.096 4.340 -0.039 0.000 0.202 37 Q C 2.065 178.064 176.000 -0.003 0.000 0.978 37 Q CA 1.571 57.357 55.803 -0.027 0.000 0.844 37 Q CB -0.193 28.527 28.738 -0.029 0.000 0.898 37 Q HN 0.533 nan 8.270 nan 0.000 0.426 38 N N 0.338 119.043 118.700 0.009 0.000 2.216 38 N HA -0.129 4.588 4.740 -0.039 0.000 0.183 38 N C -0.337 175.190 175.510 0.027 0.000 1.017 38 N CA 0.990 54.049 53.050 0.016 0.000 0.861 38 N CB 0.382 38.878 38.487 0.016 0.000 0.986 38 N HN 0.023 nan 8.380 nan 0.000 0.428 39 D N -1.409 119.016 120.400 0.041 0.000 2.365 39 D HA 0.263 4.880 4.640 -0.039 0.000 0.235 39 D C 0.500 176.858 176.300 0.097 0.000 1.368 39 D CA -0.383 53.651 54.000 0.057 0.000 1.001 39 D CB 0.880 41.707 40.800 0.046 0.000 1.364 39 D HN 0.165 nan 8.370 nan 0.000 0.577 40 G N 2.464 111.344 108.800 0.134 0.000 2.498 40 G HA2 -0.205 3.732 3.960 -0.039 0.000 0.219 40 G HA3 -0.205 3.732 3.960 -0.039 0.000 0.219 40 G C 1.125 176.157 174.900 0.219 0.000 1.119 40 G CA 0.421 45.688 45.100 0.279 0.000 0.766 40 G HN 0.383 nan 8.290 nan 0.000 0.552 41 K N 0.466 120.931 120.400 0.107 0.000 2.374 41 K HA 0.333 4.630 4.320 -0.039 0.000 0.196 41 K C 1.044 177.666 176.600 0.036 0.000 1.023 41 K CA -0.059 56.254 56.287 0.044 0.000 1.103 41 K CB 0.572 33.089 32.500 0.028 0.000 0.848 41 K HN 0.235 nan 8.250 nan 0.000 0.528 42 A N 4.402 127.257 122.820 0.058 0.000 2.563 42 A HA 0.025 4.322 4.320 -0.039 0.000 0.256 42 A C -2.041 175.564 177.584 0.035 0.000 1.056 42 A CA -0.659 51.405 52.037 0.046 0.000 0.775 42 A CB -0.497 18.536 19.000 0.055 0.000 0.973 42 A HN 0.058 nan 8.150 nan 0.000 0.516 43 P HA 0.169 nan 4.420 nan 0.000 0.274 43 P C 0.986 178.302 177.300 0.026 0.000 1.231 43 P CA -0.481 62.630 63.100 0.018 0.000 0.790 43 P CB 0.707 32.414 31.700 0.011 0.000 0.951 44 L N 1.361 122.603 121.223 0.030 0.000 2.081 44 L HA -0.251 4.066 4.340 -0.039 0.000 0.212 44 L C 2.841 179.728 176.870 0.027 0.000 1.080 44 L CA 1.933 56.796 54.840 0.038 0.000 0.754 44 L CB -0.783 41.304 42.059 0.045 0.000 0.893 44 L HN 0.503 nan 8.230 nan 0.000 0.433 45 R N 0.231 120.741 120.500 0.018 0.000 2.081 45 R HA -0.227 4.089 4.340 -0.039 0.000 0.235 45 R C 1.999 178.308 176.300 0.015 0.000 1.131 45 R CA 1.738 57.846 56.100 0.013 0.000 0.960 45 R CB -0.527 29.777 30.300 0.008 0.000 0.856 45 R HN 0.251 nan 8.270 nan 0.000 0.436 46 E N 1.626 121.836 120.200 0.017 0.000 2.072 46 E HA -0.081 4.246 4.350 -0.039 0.000 0.191 46 E C 2.006 178.618 176.600 0.021 0.000 0.985 46 E CA 1.333 57.744 56.400 0.018 0.000 0.801 46 E CB -0.144 29.567 29.700 0.019 0.000 0.750 46 E HN 0.487 nan 8.360 nan 0.000 0.452 47 I N 0.213 120.799 120.570 0.026 0.000 2.361 47 I HA -0.236 3.911 4.170 -0.039 0.000 0.251 47 I C 2.191 178.323 176.117 0.025 0.000 1.133 47 I CA 1.025 62.342 61.300 0.029 0.000 1.413 47 I CB -0.291 37.732 38.000 0.038 0.000 1.073 47 I HN 0.050 nan 8.210 nan 0.000 0.424 48 S N 0.579 116.293 115.700 0.023 0.000 2.368 48 S HA -0.164 4.283 4.470 -0.039 0.000 0.224 48 S C 2.053 176.662 174.600 0.015 0.000 1.029 48 S CA 1.040 59.251 58.200 0.019 0.000 0.988 48 S CB -0.212 62.999 63.200 0.017 0.000 0.838 48 S HN 0.337 nan 8.310 nan 0.000 0.462 49 K N 1.437 121.845 120.400 0.014 0.000 2.009 49 K HA -0.069 4.228 4.320 -0.039 0.000 0.210 49 K C 1.964 178.571 176.600 0.012 0.000 1.049 49 K CA 1.413 57.707 56.287 0.011 0.000 0.929 49 K CB -0.492 32.014 32.500 0.011 0.000 0.714 49 K HN 0.370 nan 8.250 nan 0.000 0.440 50 I N 0.449 121.027 120.570 0.013 0.000 2.252 50 I HA -0.218 3.929 4.170 -0.039 0.000 0.245 50 I C 2.001 178.125 176.117 0.012 0.000 1.102 50 I CA 1.468 62.775 61.300 0.013 0.000 1.385 50 I CB -0.245 37.764 38.000 0.015 0.000 1.064 50 I HN 0.139 nan 8.210 nan 0.000 0.414 51 T N -0.661 113.902 114.554 0.014 0.000 3.044 51 T HA 0.206 4.533 4.350 -0.039 0.000 0.255 51 T C 1.600 176.307 174.700 0.012 0.000 1.073 51 T CA 0.774 62.882 62.100 0.014 0.000 1.125 51 T CB 0.428 69.306 68.868 0.017 0.000 0.908 51 T HN 0.571 nan 8.240 nan 0.000 0.480 52 G N 1.382 110.189 108.800 0.012 0.000 2.199 52 G HA2 -0.228 3.709 3.960 -0.039 0.000 0.254 52 G HA3 -0.228 3.709 3.960 -0.039 0.000 0.254 52 G C 0.128 175.035 174.900 0.012 0.000 0.982 52 G CA -0.071 45.036 45.100 0.011 0.000 0.632 52 G HN 0.492 nan 8.290 nan 0.000 0.529 53 L N 1.043 122.275 121.223 0.015 0.000 2.464 53 L HA 0.589 4.906 4.340 -0.039 0.000 0.264 53 L C 1.382 178.263 176.870 0.018 0.000 1.199 53 L CA -0.194 54.657 54.840 0.017 0.000 0.818 53 L CB 0.765 42.836 42.059 0.021 0.000 1.102 53 L HN 0.358 nan 8.230 nan 0.000 0.473 54 A N 1.498 124.329 122.820 0.018 0.000 2.462 54 A HA 0.104 4.401 4.320 -0.039 0.000 0.243 54 A C 1.089 178.688 177.584 0.025 0.000 1.076 54 A CA -0.259 51.788 52.037 0.017 0.000 0.773 54 A CB 0.175 19.183 19.000 0.015 0.000 1.010 54 A HN 0.918 nan 8.150 nan 0.000 0.493 55 E N 1.261 121.474 120.200 0.021 0.000 2.130 55 E HA -0.231 4.095 4.350 -0.039 0.000 0.196 55 E C 2.219 178.848 176.600 0.048 0.000 0.998 55 E CA 1.751 58.168 56.400 0.030 0.000 0.806 55 E CB -0.156 29.551 29.700 0.012 0.000 0.738 55 E HN 0.917 nan 8.360 nan 0.000 0.459 56 S N 0.507 116.226 115.700 0.030 0.000 2.382 56 S HA -0.142 4.305 4.470 -0.039 0.000 0.228 56 S C 2.115 176.762 174.600 0.079 0.000 1.027 56 S CA 1.579 59.803 58.200 0.040 0.000 0.991 56 S CB -0.509 62.698 63.200 0.012 0.000 0.823 56 S HN 0.122 nan 8.310 nan 0.000 0.469 57 T N 2.953 117.541 114.554 0.057 0.000 2.701 57 T HA 0.102 4.429 4.350 -0.039 0.000 0.263 57 T C 1.784 176.521 174.700 0.062 0.000 1.040 57 T CA 1.539 63.670 62.100 0.052 0.000 1.147 57 T CB -0.562 68.326 68.868 0.034 0.000 0.865 57 T HN 0.405 nan 8.240 nan 0.000 0.426 58 I N 0.748 121.357 120.570 0.065 0.000 2.151 58 I HA -0.268 3.879 4.170 -0.039 0.000 0.243 58 I C 2.651 178.816 176.117 0.080 0.000 1.080 58 I CA 1.583 62.922 61.300 0.064 0.000 1.339 58 I CB -0.524 37.513 38.000 0.062 0.000 1.039 58 I HN 0.387 nan 8.210 nan 0.000 0.409 59 H N 0.905 119.985 119.070 0.017 0.000 2.387 59 H HA -0.174 4.359 4.556 -0.038 0.000 0.299 59 H C 2.039 177.378 175.328 0.018 0.000 1.090 59 H CA 1.549 57.605 56.048 0.014 0.000 1.332 59 H CB 0.226 29.990 29.762 0.004 0.000 1.386 59 H HN 0.288 nan 8.280 nan 0.000 0.516 60 E N 0.590 120.843 120.200 0.089 0.000 2.107 60 E HA -0.100 4.226 4.350 -0.039 0.000 0.191 60 E C 2.473 179.066 176.600 -0.012 0.000 0.982 60 E CA 0.297 56.717 56.400 0.034 0.000 0.809 60 E CB 0.065 29.805 29.700 0.067 0.000 0.756 60 E HN 0.394 nan 8.360 nan 0.000 0.459 61 R N 0.397 120.899 120.500 0.003 0.000 2.083 61 R HA -0.073 4.244 4.340 -0.039 0.000 0.237 61 R C 2.539 178.833 176.300 -0.011 0.000 1.137 61 R CA 0.826 56.927 56.100 0.002 0.000 0.951 61 R CB -0.909 29.400 30.300 0.014 0.000 0.851 61 R HN 0.286 nan 8.270 nan 0.000 0.434 62 I N 0.294 120.849 120.570 -0.025 0.000 2.226 62 I HA -0.239 3.908 4.170 -0.039 0.000 0.245 62 I C 2.867 178.962 176.117 -0.037 0.000 1.100 62 I CA 1.017 62.312 61.300 -0.009 0.000 1.374 62 I CB -0.323 37.679 38.000 0.003 0.000 1.057 62 I HN 0.130 nan 8.210 nan 0.000 0.413 63 R N 1.436 121.860 120.500 -0.126 0.000 2.083 63 R HA -0.202 4.115 4.340 -0.039 0.000 0.237 63 R C 2.291 178.569 176.300 -0.037 0.000 1.137 63 R CA 1.731 57.765 56.100 -0.110 0.000 0.951 63 R CB -0.087 30.123 30.300 -0.150 0.000 0.851 63 R HN 0.330 nan 8.270 nan 0.000 0.434 64 K N 0.236 120.620 120.400 -0.026 0.000 2.057 64 K HA -0.110 4.187 4.320 -0.039 0.000 0.206 64 K C 2.208 178.806 176.600 -0.003 0.000 1.050 64 K CA 1.212 57.494 56.287 -0.008 0.000 0.935 64 K CB -0.151 32.347 32.500 -0.004 0.000 0.715 64 K HN 0.189 nan 8.250 nan 0.000 0.439 65 L N 0.652 121.874 121.223 -0.002 0.000 2.042 65 L HA -0.200 4.117 4.340 -0.039 0.000 0.210 65 L C 2.476 179.347 176.870 0.002 0.000 1.076 65 L CA 1.380 56.219 54.840 -0.002 0.000 0.749 65 L CB -0.370 41.688 42.059 -0.002 0.000 0.893 65 L HN 0.141 nan 8.230 nan 0.000 0.432 66 R N -0.340 120.174 120.500 0.022 0.000 2.092 66 R HA -0.161 4.156 4.340 -0.039 0.000 0.231 66 R C 2.206 178.518 176.300 0.020 0.000 1.119 66 R CA 1.220 57.343 56.100 0.039 0.000 0.970 66 R CB -0.219 30.131 30.300 0.085 0.000 0.864 66 R HN 0.391 nan 8.270 nan 0.000 0.440 67 E N 0.565 120.772 120.200 0.011 0.000 2.047 67 E HA -0.153 4.174 4.350 -0.039 0.000 0.191 67 E C 1.875 178.477 176.600 0.004 0.000 0.987 67 E CA 1.640 58.044 56.400 0.007 0.000 0.799 67 E CB 0.122 29.824 29.700 0.004 0.000 0.752 67 E HN 0.309 nan 8.360 nan 0.000 0.449 68 S N -1.127 114.574 115.700 0.001 0.000 2.481 68 S HA 0.033 4.480 4.470 -0.039 0.000 0.231 68 S C 1.573 176.171 174.600 -0.004 0.000 0.996 68 S CA 0.723 58.922 58.200 -0.002 0.000 0.942 68 S CB 0.263 63.461 63.200 -0.003 0.000 0.768 68 S HN 0.474 nan 8.310 nan 0.000 0.520 69 G N 0.139 108.935 108.800 -0.006 0.000 2.141 69 G HA2 -0.271 3.666 3.960 -0.039 0.000 0.242 69 G HA3 -0.271 3.666 3.960 -0.039 0.000 0.242 69 G C 0.639 175.526 174.900 -0.022 0.000 0.982 69 G CA 0.214 45.307 45.100 -0.011 0.000 0.662 69 G HN 0.540 nan 8.290 nan 0.000 0.527 70 V N 0.519 120.419 119.914 -0.023 0.000 2.261 70 V HA 0.018 4.115 4.120 -0.039 0.000 0.246 70 V C 1.875 177.934 176.094 -0.059 0.000 1.047 70 V CA 1.930 64.210 62.300 -0.033 0.000 1.015 70 V CB -0.228 31.579 31.823 -0.027 0.000 0.642 70 V HN 0.514 nan 8.190 nan 0.000 0.446 71 I N 0.827 121.354 120.570 -0.071 0.000 2.347 71 I HA 0.084 4.231 4.170 -0.039 0.000 0.294 71 I C 1.228 177.285 176.117 -0.100 0.000 1.090 71 I CA 0.145 61.364 61.300 -0.135 0.000 1.314 71 I CB 0.708 38.593 38.000 -0.192 0.000 1.423 71 I HN 0.165 nan 8.210 nan 0.000 0.503 72 K N 5.803 126.141 120.400 -0.104 0.000 2.103 72 K HA -0.034 4.263 4.320 -0.039 0.000 0.204 72 K C 0.285 176.855 176.600 -0.051 0.000 1.052 72 K CA 1.085 57.335 56.287 -0.062 0.000 0.945 72 K CB 0.105 32.572 32.500 -0.055 0.000 0.722 72 K HN 0.620 nan 8.250 nan 0.000 0.443 73 K N -0.940 119.400 120.400 -0.101 0.000 2.685 73 K HA 0.167 4.464 4.320 -0.039 0.000 0.290 73 K C -1.640 174.867 176.600 -0.156 0.000 1.018 73 K CA -0.783 55.481 56.287 -0.038 0.000 0.860 73 K CB 0.560 33.063 32.500 0.006 0.000 1.498 73 K HN -0.237 nan 8.250 nan 0.000 0.390 74 F N 0.651 120.597 119.950 -0.007 0.000 2.422 74 F HA 0.613 5.118 4.527 -0.036 0.000 0.333 74 F C 0.595 176.393 175.800 -0.003 0.000 1.095 74 F CA -0.092 57.905 58.000 -0.004 0.000 1.038 74 F CB 2.308 41.306 39.000 -0.004 0.000 1.156 74 F HN 0.650 nan 8.300 nan 0.000 0.483 75 T N 1.289 115.938 114.554 0.157 0.000 2.853 75 T HA 0.733 5.060 4.350 -0.039 0.000 0.311 75 T C -1.562 173.184 174.700 0.076 0.000 1.307 75 T CA -0.655 61.498 62.100 0.088 0.000 1.019 75 T CB 1.179 70.069 68.868 0.036 0.000 1.264 75 T HN 0.762 nan 8.240 nan 0.000 0.497 76 A N 4.021 126.874 122.820 0.054 0.000 2.274 76 A HA 0.668 4.965 4.320 -0.039 0.000 0.309 76 A C 0.012 177.611 177.584 0.025 0.000 1.226 76 A CA -0.624 51.438 52.037 0.041 0.000 0.853 76 A CB 0.047 19.069 19.000 0.036 0.000 1.146 76 A HN 0.702 nan 8.150 nan 0.000 0.518 77 I N 4.196 124.779 120.570 0.021 0.000 2.396 77 I HA 0.147 4.294 4.170 -0.039 0.000 0.289 77 I C -0.125 175.998 176.117 0.011 0.000 1.056 77 I CA -0.187 61.119 61.300 0.009 0.000 1.365 77 I CB 0.277 38.281 38.000 0.007 0.000 1.407 77 I HN 0.345 nan 8.210 nan 0.000 0.509 78 I N 4.901 125.474 120.570 0.006 0.000 2.392 78 I HA 0.184 4.331 4.170 -0.039 0.000 0.295 78 I C 0.352 176.477 176.117 0.014 0.000 0.985 78 I CA -0.857 60.452 61.300 0.014 0.000 1.221 78 I CB 1.161 39.174 38.000 0.022 0.000 1.366 78 I HN 0.441 nan 8.210 nan 0.000 0.467 79 D N 7.942 128.355 120.400 0.022 0.000 2.412 79 D HA 0.095 4.712 4.640 -0.039 0.000 0.257 79 D C -1.627 174.700 176.300 0.045 0.000 1.217 79 D CA -1.114 52.901 54.000 0.025 0.000 0.897 79 D CB 1.191 42.005 40.800 0.023 0.000 1.132 79 D HN 0.224 nan 8.370 nan 0.000 0.493 80 P HA -0.115 nan 4.420 nan 0.000 0.217 80 P C 0.989 178.376 177.300 0.145 0.000 1.150 80 P CA 0.757 63.917 63.100 0.102 0.000 0.832 80 P CB 0.273 32.002 31.700 0.049 0.000 0.787 81 E N -0.043 120.203 120.200 0.077 0.000 2.110 81 E HA -0.149 4.178 4.350 -0.039 0.000 0.193 81 E C 2.049 178.673 176.600 0.039 0.000 0.988 81 E CA 1.416 57.846 56.400 0.051 0.000 0.804 81 E CB -0.929 28.787 29.700 0.027 0.000 0.745 81 E HN 0.192 nan 8.360 nan 0.000 0.458 82 A N 0.821 123.667 122.820 0.044 0.000 2.076 82 A HA -0.111 4.186 4.320 -0.039 0.000 0.220 82 A C 2.093 179.697 177.584 0.034 0.000 1.160 82 A CA 0.940 52.997 52.037 0.033 0.000 0.653 82 A CB -0.370 18.650 19.000 0.033 0.000 0.801 82 A HN 0.183 nan 8.150 nan 0.000 0.455 83 L N -1.711 119.552 121.223 0.067 0.000 2.667 83 L HA 0.282 4.599 4.340 -0.039 0.000 0.232 83 L C 1.508 178.316 176.870 -0.103 0.000 1.138 83 L CA 0.412 55.284 54.840 0.053 0.000 0.921 83 L CB 0.108 42.297 42.059 0.216 0.000 1.180 83 L HN 0.532 nan 8.230 nan 0.000 0.487 84 G N -0.633 108.116 108.800 -0.085 0.000 2.159 84 G HA2 -0.339 3.598 3.960 -0.039 0.000 0.256 84 G HA3 -0.339 3.598 3.960 -0.039 0.000 0.256 84 G C -0.041 174.717 174.900 -0.238 0.000 0.977 84 G CA -0.269 44.732 45.100 -0.165 0.000 0.652 84 G HN 0.342 nan 8.290 nan 0.000 0.531 85 Y N 1.769 122.063 120.300 -0.010 0.000 2.613 85 Y HA 0.392 4.920 4.550 -0.037 0.000 0.354 85 Y C 1.729 177.615 175.900 -0.023 0.000 1.063 85 Y CA 0.299 58.388 58.100 -0.019 0.000 1.384 85 Y CB 1.032 39.474 38.460 -0.030 0.000 1.199 85 Y HN 0.288 nan 8.280 nan 0.000 0.517 86 S N 1.899 117.644 115.700 0.076 0.000 2.535 86 S HA 0.149 4.596 4.470 -0.039 0.000 0.214 86 S C 0.230 174.852 174.600 0.037 0.000 0.980 86 S CA -0.373 57.852 58.200 0.041 0.000 0.907 86 S CB 0.087 63.294 63.200 0.011 0.000 0.790 86 S HN 0.569 nan 8.310 nan 0.000 0.510 87 M N 2.153 121.786 119.600 0.054 0.000 2.311 87 M HA 0.742 5.199 4.480 -0.039 0.000 0.325 87 M C -1.602 174.694 176.300 -0.008 0.000 1.061 87 M CA -1.179 54.135 55.300 0.024 0.000 0.957 87 M CB 1.821 34.438 32.600 0.028 0.000 1.646 87 M HN 0.218 nan 8.290 nan 0.000 0.434 88 L N 5.009 126.205 121.223 -0.045 0.000 2.385 88 L HA 1.022 5.338 4.340 -0.039 0.000 0.273 88 L C -1.771 175.018 176.870 -0.136 0.000 0.990 88 L CA -0.092 54.676 54.840 -0.119 0.000 0.821 88 L CB 1.722 43.707 42.059 -0.124 0.000 1.279 88 L HN 0.910 nan 8.230 nan 0.000 0.412 89 A N 3.932 126.617 122.820 -0.224 0.000 2.515 89 A HA 0.789 5.086 4.320 -0.039 0.000 0.298 89 A C -1.733 175.651 177.584 -0.333 0.000 1.059 89 A CA -0.407 51.528 52.037 -0.169 0.000 0.698 89 A CB 0.939 19.898 19.000 -0.069 0.000 1.289 89 A HN 0.517 nan 8.150 nan 0.000 0.404 90 F N 1.031 120.974 119.950 -0.011 0.000 2.415 90 F HA 0.591 5.099 4.527 -0.032 0.000 0.348 90 F C 0.117 175.908 175.800 -0.016 0.000 1.119 90 F CA -0.185 57.808 58.000 -0.012 0.000 1.069 90 F CB 1.682 40.673 39.000 -0.016 0.000 1.124 90 F HN 0.310 nan 8.300 nan 0.000 0.472 91 I N 5.072 125.728 120.570 0.144 0.000 2.355 91 I HA 0.290 4.437 4.170 -0.039 0.000 0.288 91 I C -0.741 175.416 176.117 0.066 0.000 0.999 91 I CA -0.508 60.841 61.300 0.081 0.000 1.163 91 I CB 1.245 39.275 38.000 0.049 0.000 1.316 91 I HN 0.365 nan 8.210 nan 0.000 0.454 92 L N 7.017 128.219 121.223 -0.035 0.000 2.305 92 L HA 0.491 4.808 4.340 -0.039 0.000 0.281 92 L C -0.502 176.384 176.870 0.027 0.000 1.085 92 L CA -0.711 54.053 54.840 -0.127 0.000 0.813 92 L CB 1.193 42.900 42.059 -0.587 0.000 1.157 92 L HN 0.297 nan 8.230 nan 0.000 0.436 93 V N 3.377 123.423 119.914 0.219 0.000 2.444 93 V HA 0.299 4.396 4.120 -0.039 0.000 0.294 93 V C -0.073 176.246 176.094 0.374 0.000 1.022 93 V CA -0.860 61.614 62.300 0.289 0.000 0.850 93 V CB 1.714 33.649 31.823 0.187 0.000 0.992 93 V HN 0.611 nan 8.190 nan 0.000 0.426 94 K N 3.400 124.020 120.400 0.366 0.000 2.227 94 K HA 0.675 4.972 4.320 -0.039 0.000 0.280 94 K C -1.038 175.644 176.600 0.136 0.000 1.041 94 K CA -0.264 56.118 56.287 0.160 0.000 0.905 94 K CB 1.339 33.815 32.500 -0.041 0.000 1.068 94 K HN 0.542 nan 8.250 nan 0.000 0.470 95 V N 4.406 124.415 119.914 0.159 0.000 2.680 95 V HA 0.243 4.340 4.120 -0.039 0.000 0.309 95 V C -0.301 175.815 176.094 0.036 0.000 1.052 95 V CA -1.093 61.282 62.300 0.124 0.000 0.908 95 V CB 1.629 33.580 31.823 0.214 0.000 1.001 95 V HN 0.749 nan 8.190 nan 0.000 0.431 96 K N 3.287 123.660 120.400 -0.045 0.000 2.511 96 K HA 0.275 4.572 4.320 -0.039 0.000 0.280 96 K C 0.382 176.825 176.600 -0.262 0.000 1.008 96 K CA 0.119 56.347 56.287 -0.099 0.000 1.050 96 K CB 0.483 32.933 32.500 -0.084 0.000 0.889 96 K HN 0.941 nan 8.250 nan 0.000 0.484 97 A N 3.682 126.385 122.820 -0.195 0.000 2.548 97 A HA 0.315 4.612 4.320 -0.039 0.000 0.247 97 A C 1.247 178.591 177.584 -0.401 0.000 1.067 97 A CA 0.710 52.582 52.037 -0.275 0.000 0.757 97 A CB -0.742 18.238 19.000 -0.034 0.000 0.996 97 A HN 1.245 nan 8.150 nan 0.000 0.504 98 G N 2.047 110.409 108.800 -0.730 0.000 2.175 98 G HA2 -0.191 3.746 3.960 -0.039 0.000 0.244 98 G HA3 -0.191 3.746 3.960 -0.039 0.000 0.244 98 G C 0.594 175.260 174.900 -0.389 0.000 0.982 98 G CA 0.491 45.352 45.100 -0.397 0.000 0.641 98 G HN 0.676 nan 8.290 nan 0.000 0.527 99 K N -0.071 119.987 120.400 -0.570 0.000 2.414 99 K HA 0.360 4.657 4.320 -0.039 0.000 0.204 99 K C 1.486 177.989 176.600 -0.161 0.000 1.026 99 K CA -0.198 55.929 56.287 -0.267 0.000 1.108 99 K CB -0.140 32.251 32.500 -0.180 0.000 0.855 99 K HN 0.533 nan 8.250 nan 0.000 0.517 100 Y N 0.917 121.233 120.300 0.027 0.000 2.070 100 Y HA -0.288 4.250 4.550 -0.020 0.000 0.280 100 Y C 2.803 178.724 175.900 0.035 0.000 1.148 100 Y CA 1.699 59.819 58.100 0.035 0.000 1.125 100 Y CB -0.604 37.877 38.460 0.034 0.000 0.975 100 Y HN 0.091 nan 8.280 nan 0.000 0.492 101 S N 0.067 115.888 115.700 0.202 0.000 2.370 101 S HA -0.250 4.197 4.470 -0.039 0.000 0.226 101 S C 1.804 176.449 174.600 0.074 0.000 1.033 101 S CA 1.781 60.052 58.200 0.118 0.000 1.011 101 S CB -0.377 62.879 63.200 0.094 0.000 0.852 101 S HN 0.541 nan 8.310 nan 0.000 0.457 102 E N -0.048 120.184 120.200 0.053 0.000 2.058 102 E HA -0.108 4.219 4.350 -0.039 0.000 0.194 102 E C 2.175 178.802 176.600 0.046 0.000 0.997 102 E CA 1.523 57.944 56.400 0.034 0.000 0.801 102 E CB -0.255 29.454 29.700 0.014 0.000 0.746 102 E HN 0.410 nan 8.360 nan 0.000 0.450 103 V N 1.179 121.129 119.914 0.061 0.000 2.358 103 V HA -0.268 3.829 4.120 -0.039 0.000 0.246 103 V C 2.291 178.438 176.094 0.089 0.000 1.047 103 V CA 1.814 64.162 62.300 0.079 0.000 1.035 103 V CB -0.663 31.215 31.823 0.091 0.000 0.658 103 V HN 0.331 nan 8.190 nan 0.000 0.452 104 A N -0.635 122.240 122.820 0.091 0.000 1.902 104 A HA -0.226 4.071 4.320 -0.039 0.000 0.217 104 A C 2.496 180.107 177.584 0.046 0.000 1.181 104 A CA 2.291 54.373 52.037 0.075 0.000 0.623 104 A CB -0.767 18.280 19.000 0.078 0.000 0.818 104 A HN 0.490 nan 8.150 nan 0.000 0.443 105 S N -0.271 115.451 115.700 0.036 0.000 2.383 105 S HA -0.186 4.261 4.470 -0.039 0.000 0.229 105 S C 2.035 176.634 174.600 -0.002 0.000 1.030 105 S CA 1.294 59.500 58.200 0.010 0.000 1.002 105 S CB -0.511 62.694 63.200 0.009 0.000 0.829 105 S HN 0.780 nan 8.310 nan 0.000 0.467 106 N N 1.047 119.760 118.700 0.022 0.000 2.106 106 N HA -0.039 4.678 4.740 -0.039 0.000 0.188 106 N C 1.785 177.327 175.510 0.053 0.000 1.029 106 N CA 0.987 54.048 53.050 0.020 0.000 0.848 106 N CB -0.191 38.338 38.487 0.071 0.000 1.007 106 N HN 0.317 nan 8.380 nan 0.000 0.423 107 L N 1.040 122.349 121.223 0.144 0.000 2.081 107 L HA -0.171 4.146 4.340 -0.039 0.000 0.212 107 L C 2.527 179.485 176.870 0.146 0.000 1.080 107 L CA 1.322 56.301 54.840 0.231 0.000 0.754 107 L CB -0.481 41.669 42.059 0.152 0.000 0.893 107 L HN 0.241 nan 8.230 nan 0.000 0.433 108 A N -0.804 122.033 122.820 0.027 0.000 2.172 108 A HA -0.123 4.174 4.320 -0.039 0.000 0.216 108 A C 2.115 179.653 177.584 -0.076 0.000 1.154 108 A CA 1.043 53.063 52.037 -0.028 0.000 0.701 108 A CB -0.210 18.763 19.000 -0.045 0.000 0.789 108 A HN 0.210 nan 8.150 nan 0.000 0.465 109 K N -0.783 119.511 120.400 -0.177 0.000 2.366 109 K HA 0.024 4.321 4.320 -0.039 0.000 0.198 109 K C -0.597 175.785 176.600 -0.363 0.000 1.044 109 K CA 0.262 56.365 56.287 -0.306 0.000 0.973 109 K CB -0.211 32.036 32.500 -0.423 0.000 0.767 109 K HN 0.639 nan 8.250 nan 0.000 0.475 110 Y N 1.391 121.713 120.300 0.036 0.000 2.336 110 Y HA 0.085 4.611 4.550 -0.040 0.000 0.335 110 Y C -1.338 174.563 175.900 0.001 0.000 1.046 110 Y CA -2.202 55.937 58.100 0.065 0.000 1.198 110 Y CB 0.749 39.287 38.460 0.130 0.000 1.182 110 Y HN -0.047 nan 8.280 nan 0.000 0.502 111 P HA -0.130 nan 4.420 nan 0.000 0.218 111 P C 0.777 178.072 177.300 -0.008 0.000 1.149 111 P CA 1.263 64.400 63.100 0.062 0.000 0.817 111 P CB 0.434 32.191 31.700 0.095 0.000 0.785 112 E N -0.524 119.668 120.200 -0.014 0.000 2.152 112 E HA -0.012 4.315 4.350 -0.039 0.000 0.192 112 E C 0.689 177.116 176.600 -0.288 0.000 0.983 112 E CA 0.416 56.688 56.400 -0.213 0.000 0.818 112 E CB -0.556 28.884 29.700 -0.434 0.000 0.758 112 E HN 0.268 nan 8.360 nan 0.000 0.467 113 I N 1.896 122.341 120.570 -0.207 0.000 2.347 113 I HA -0.051 4.096 4.170 -0.039 0.000 0.294 113 I C 1.116 177.157 176.117 -0.127 0.000 1.090 113 I CA -0.238 60.964 61.300 -0.162 0.000 1.314 113 I CB 0.911 38.874 38.000 -0.061 0.000 1.423 113 I HN -0.017 nan 8.210 nan 0.000 0.503 114 V N 1.840 121.658 119.914 -0.160 0.000 3.174 114 V HA 0.228 4.325 4.120 -0.039 0.000 0.254 114 V C 0.583 176.593 176.094 -0.141 0.000 1.120 114 V CA 0.623 62.838 62.300 -0.142 0.000 1.114 114 V CB -0.551 31.178 31.823 -0.157 0.000 0.756 114 V HN 0.695 nan 8.190 nan 0.000 0.467 115 E N -0.200 119.903 120.200 -0.162 0.000 2.290 115 E HA 0.698 5.025 4.350 -0.039 0.000 0.274 115 E C -1.789 174.612 176.600 -0.332 0.000 0.889 115 E CA -0.512 55.718 56.400 -0.284 0.000 0.760 115 E CB 3.044 32.661 29.700 -0.139 0.000 1.206 115 E HN 0.099 nan 8.360 nan 0.000 0.419 116 V N 3.328 122.932 119.914 -0.517 0.000 2.525 116 V HA 0.440 4.537 4.120 -0.039 0.000 0.299 116 V C -1.413 174.438 176.094 -0.404 0.000 1.034 116 V CA -0.781 61.332 62.300 -0.311 0.000 0.863 116 V CB 0.666 32.411 31.823 -0.131 0.000 0.999 116 V HN 0.605 nan 8.190 nan 0.000 0.423 117 Y N 1.623 121.949 120.300 0.044 0.000 2.406 117 Y HA 0.496 5.029 4.550 -0.028 0.000 0.340 117 Y C 0.371 176.286 175.900 0.025 0.000 0.975 117 Y CA -0.867 57.251 58.100 0.029 0.000 1.056 117 Y CB 1.921 40.397 38.460 0.025 0.000 1.210 117 Y HN 0.568 nan 8.280 nan 0.000 0.448 118 E N 2.055 122.351 120.200 0.161 0.000 2.313 118 E HA 0.436 4.762 4.350 -0.039 0.000 0.276 118 E C -0.560 176.065 176.600 0.042 0.000 1.031 118 E CA -0.371 56.072 56.400 0.072 0.000 0.857 118 E CB 1.169 30.879 29.700 0.017 0.000 1.040 118 E HN 0.641 nan 8.360 nan 0.000 0.408 119 T N -1.250 113.303 114.554 -0.002 0.000 2.900 119 T HA 0.346 4.673 4.350 -0.039 0.000 0.303 119 T C 0.070 174.737 174.700 -0.054 0.000 1.142 119 T CA -1.188 60.899 62.100 -0.022 0.000 1.007 119 T CB 1.406 70.271 68.868 -0.005 0.000 1.156 119 T HN 0.441 nan 8.240 nan 0.000 0.490 120 T N -0.403 114.117 114.554 -0.056 0.000 2.900 120 T HA 0.606 4.933 4.350 -0.039 0.000 0.307 120 T C 0.903 175.583 174.700 -0.033 0.000 1.065 120 T CA 0.300 62.367 62.100 -0.056 0.000 1.105 120 T CB 0.207 69.045 68.868 -0.050 0.000 0.979 120 T HN 2.043 nan 8.240 nan 0.000 0.544 121 G N 1.309 110.092 108.800 -0.028 0.000 2.334 121 G HA2 0.035 3.972 3.960 -0.039 0.000 0.315 121 G HA3 0.035 3.972 3.960 -0.039 0.000 0.315 121 G C -0.010 174.890 174.900 0.000 0.000 1.284 121 G CA 0.189 45.288 45.100 -0.001 0.000 0.985 121 G HN 0.736 nan 8.290 nan 0.000 0.504 122 D N -1.063 119.348 120.400 0.018 0.000 2.117 122 D HA 0.015 4.632 4.640 -0.039 0.000 0.198 122 D C 0.754 176.964 176.300 -0.150 0.000 0.982 122 D CA 1.284 55.251 54.000 -0.055 0.000 0.828 122 D CB -0.090 40.688 40.800 -0.038 0.000 0.967 122 D HN 0.346 nan 8.370 nan 0.000 0.464 123 Y N 0.322 120.622 120.300 0.001 0.000 2.326 123 Y HA 0.236 4.759 4.550 -0.045 0.000 0.324 123 Y C 1.444 177.347 175.900 0.006 0.000 1.291 123 Y CA -0.205 57.907 58.100 0.020 0.000 1.348 123 Y CB 0.997 39.466 38.460 0.014 0.000 1.294 123 Y HN -0.128 nan 8.280 nan 0.000 0.525 124 D N 0.376 120.885 120.400 0.183 0.000 2.454 124 D HA 0.107 4.723 4.640 -0.039 0.000 0.214 124 D C -0.071 176.272 176.300 0.073 0.000 1.088 124 D CA 0.691 54.730 54.000 0.064 0.000 0.855 124 D CB 0.618 41.488 40.800 0.117 0.000 1.025 124 D HN 0.523 nan 8.370 nan 0.000 0.502 125 M N -0.771 118.916 119.600 0.144 0.000 2.520 125 M HA 0.511 4.968 4.480 -0.039 0.000 0.280 125 M C -1.741 174.644 176.300 0.143 0.000 1.232 125 M CA -0.935 54.445 55.300 0.134 0.000 0.892 125 M CB 2.899 35.581 32.600 0.137 0.000 1.728 125 M HN -0.430 nan 8.290 nan 0.000 0.475 126 V N 2.188 122.203 119.914 0.168 0.000 2.459 126 V HA 0.716 4.813 4.120 -0.039 0.000 0.295 126 V C -0.670 175.571 176.094 0.245 0.000 1.029 126 V CA -0.639 61.781 62.300 0.199 0.000 0.874 126 V CB 1.932 33.870 31.823 0.192 0.000 0.985 126 V HN 0.718 nan 8.190 nan 0.000 0.438 127 V N 4.801 124.837 119.914 0.203 0.000 2.588 127 V HA 0.462 4.559 4.120 -0.039 0.000 0.304 127 V C -0.176 175.964 176.094 0.076 0.000 1.042 127 V CA -0.904 61.461 62.300 0.108 0.000 0.877 127 V CB 2.022 33.877 31.823 0.052 0.000 0.996 127 V HN 0.849 nan 8.190 nan 0.000 0.425 128 K N 5.380 125.767 120.400 -0.021 0.000 2.213 128 K HA 0.683 4.980 4.320 -0.039 0.000 0.270 128 K C -1.335 175.113 176.600 -0.253 0.000 1.002 128 K CA -0.442 55.696 56.287 -0.249 0.000 0.868 128 K CB 1.490 33.829 32.500 -0.268 0.000 1.093 128 K HN 0.693 nan 8.250 nan 0.000 0.454 129 I N 3.778 124.165 120.570 -0.305 0.000 2.647 129 I HA 0.414 4.561 4.170 -0.039 0.000 0.295 129 I C -1.222 174.727 176.117 -0.279 0.000 1.078 129 I CA -0.964 60.158 61.300 -0.297 0.000 1.048 129 I CB 1.656 39.472 38.000 -0.306 0.000 1.239 129 I HN 0.677 nan 8.210 nan 0.000 0.421 130 R N 4.443 124.773 120.500 -0.282 0.000 2.534 130 R HA 0.635 4.952 4.340 -0.039 0.000 0.301 130 R C -0.996 175.287 176.300 -0.027 0.000 0.961 130 R CA -0.656 55.325 56.100 -0.200 0.000 0.871 130 R CB 2.241 32.335 30.300 -0.344 0.000 1.170 130 R HN 0.710 nan 8.270 nan 0.000 0.446 131 T N -1.967 112.686 114.554 0.164 0.000 2.865 131 T HA 0.317 4.644 4.350 -0.039 0.000 0.294 131 T C 0.665 175.494 174.700 0.215 0.000 1.119 131 T CA -1.101 61.155 62.100 0.261 0.000 1.007 131 T CB 1.989 70.935 68.868 0.130 0.000 1.225 131 T HN 0.292 nan 8.240 nan 0.000 0.515 132 K N 1.026 121.458 120.400 0.053 0.000 2.097 132 K HA 0.047 4.344 4.320 -0.039 0.000 0.205 132 K C 0.433 177.026 176.600 -0.011 0.000 1.050 132 K CA 1.422 57.665 56.287 -0.075 0.000 0.938 132 K CB -0.444 31.980 32.500 -0.127 0.000 0.718 132 K HN 0.844 nan 8.250 nan 0.000 0.442 133 N N -2.735 115.978 118.700 0.022 0.000 3.179 133 N HA -0.043 4.674 4.740 -0.039 0.000 0.250 133 N C 0.234 175.764 175.510 0.032 0.000 1.507 133 N CA -0.112 52.949 53.050 0.019 0.000 0.883 133 N CB 0.626 39.116 38.487 0.004 0.000 1.435 133 N HN -0.199 nan 8.380 nan 0.000 0.532 134 S N -1.332 114.382 115.700 0.023 0.000 2.447 134 S HA -0.172 4.274 4.470 -0.039 0.000 0.233 134 S C 1.261 175.879 174.600 0.031 0.000 1.006 134 S CA 1.414 59.630 58.200 0.026 0.000 0.957 134 S CB -0.484 62.726 63.200 0.017 0.000 0.773 134 S HN 0.678 nan 8.310 nan 0.000 0.507 135 E N 0.948 121.163 120.200 0.024 0.000 2.047 135 E HA -0.170 4.157 4.350 -0.039 0.000 0.191 135 E C 1.804 178.425 176.600 0.034 0.000 0.987 135 E CA 1.347 57.759 56.400 0.020 0.000 0.799 135 E CB -0.111 29.594 29.700 0.008 0.000 0.752 135 E HN 0.474 nan 8.360 nan 0.000 0.449 136 E N 0.506 120.741 120.200 0.058 0.000 2.208 136 E HA -0.139 4.188 4.350 -0.039 0.000 0.193 136 E C 2.087 178.813 176.600 0.210 0.000 0.988 136 E CA 0.354 56.819 56.400 0.109 0.000 0.828 136 E CB -0.242 29.541 29.700 0.139 0.000 0.763 136 E HN 0.291 nan 8.360 nan 0.000 0.478 137 L N 1.762 123.078 121.223 0.155 0.000 2.017 137 L HA -0.172 4.144 4.340 -0.039 0.000 0.208 137 L C 1.943 178.893 176.870 0.133 0.000 1.073 137 L CA 1.886 56.815 54.840 0.149 0.000 0.745 137 L CB -0.760 41.339 42.059 0.067 0.000 0.894 137 L HN 0.014 nan 8.230 nan 0.000 0.432 138 N N -0.020 118.724 118.700 0.075 0.000 2.069 138 N HA -0.234 4.483 4.740 -0.039 0.000 0.191 138 N C 1.610 177.137 175.510 0.029 0.000 1.031 138 N CA 2.126 55.203 53.050 0.044 0.000 0.852 138 N CB -0.338 38.162 38.487 0.022 0.000 1.018 138 N HN 0.569 nan 8.380 nan 0.000 0.423 139 N N -1.159 117.545 118.700 0.006 0.000 2.061 139 N HA -0.159 4.558 4.740 -0.039 0.000 0.193 139 N C 1.459 176.891 175.510 -0.130 0.000 1.030 139 N CA 1.260 54.263 53.050 -0.079 0.000 0.856 139 N CB -0.309 38.095 38.487 -0.138 0.000 1.023 139 N HN 0.198 nan 8.380 nan 0.000 0.424 140 F N 1.228 121.137 119.950 -0.069 0.000 2.126 140 F HA -0.115 4.389 4.527 -0.037 0.000 0.299 140 F C 2.060 177.805 175.800 -0.092 0.000 1.096 140 F CA 0.901 58.835 58.000 -0.111 0.000 1.255 140 F CB -0.180 38.755 39.000 -0.108 0.000 0.997 140 F HN 0.015 nan 8.300 nan 0.000 0.479 141 L N -0.592 120.711 121.223 0.133 0.000 2.093 141 L HA -0.224 4.093 4.340 -0.039 0.000 0.208 141 L C 1.948 178.840 176.870 0.038 0.000 1.085 141 L CA 1.022 55.907 54.840 0.075 0.000 0.755 141 L CB -0.632 41.463 42.059 0.060 0.000 0.904 141 L HN 0.055 nan 8.230 nan 0.000 0.435 142 D N 0.034 120.439 120.400 0.008 0.000 2.117 142 D HA -0.176 4.441 4.640 -0.039 0.000 0.197 142 D C 2.269 178.555 176.300 -0.023 0.000 0.987 142 D CA 0.991 54.984 54.000 -0.011 0.000 0.829 142 D CB -0.086 40.696 40.800 -0.031 0.000 0.961 142 D HN 0.214 nan 8.370 nan 0.000 0.460 143 L N 0.410 121.598 121.223 -0.059 0.000 1.994 143 L HA -0.158 4.159 4.340 -0.039 0.000 0.208 143 L C 2.373 179.232 176.870 -0.018 0.000 1.071 143 L CA 1.018 55.811 54.840 -0.079 0.000 0.745 143 L CB -0.220 41.714 42.059 -0.209 0.000 0.892 143 L HN 0.009 nan 8.230 nan 0.000 0.431 144 I N -0.283 120.293 120.570 0.009 0.000 2.208 144 I HA -0.265 3.882 4.170 -0.039 0.000 0.245 144 I C 2.512 178.664 176.117 0.058 0.000 1.097 144 I CA 1.483 62.814 61.300 0.052 0.000 1.363 144 I CB -0.830 37.214 38.000 0.072 0.000 1.051 144 I HN 0.347 nan 8.210 nan 0.000 0.413 145 G N -0.071 108.757 108.800 0.048 0.000 2.479 145 G HA2 -0.262 3.675 3.960 -0.039 0.000 0.220 145 G HA3 -0.262 3.675 3.960 -0.039 0.000 0.220 145 G C 1.648 176.571 174.900 0.039 0.000 1.115 145 G CA 1.111 46.239 45.100 0.048 0.000 0.757 145 G HN 0.531 nan 8.290 nan 0.000 0.560 146 S N -0.518 115.201 115.700 0.031 0.000 2.575 146 S HA 0.313 4.760 4.470 -0.039 0.000 0.215 146 S C 0.826 175.449 174.600 0.038 0.000 0.966 146 S CA -0.636 57.580 58.200 0.027 0.000 0.911 146 S CB -0.114 63.095 63.200 0.015 0.000 0.780 146 S HN 0.215 nan 8.310 nan 0.000 0.514 147 I N 3.216 123.818 120.570 0.053 0.000 2.618 147 I HA 0.193 4.340 4.170 -0.039 0.000 0.284 147 I C -2.350 173.796 176.117 0.048 0.000 1.146 147 I CA -2.090 59.249 61.300 0.065 0.000 1.425 147 I CB 0.349 38.403 38.000 0.091 0.000 1.383 147 I HN 0.030 nan 8.210 nan 0.000 0.562 148 P HA 0.074 nan 4.420 nan 0.000 0.263 148 P C 0.752 178.063 177.300 0.020 0.000 1.195 148 P CA 0.609 63.723 63.100 0.024 0.000 0.762 148 P CB 0.702 32.412 31.700 0.018 0.000 0.799 149 G N 1.708 110.515 108.800 0.011 0.000 2.284 149 G HA2 -0.215 3.722 3.960 -0.039 0.000 0.216 149 G HA3 -0.215 3.722 3.960 -0.039 0.000 0.216 149 G C 0.044 174.957 174.900 0.021 0.000 1.009 149 G CA -0.283 44.817 45.100 0.000 0.000 0.625 149 G HN 0.518 nan 8.290 nan 0.000 0.501 150 V N 2.141 122.082 119.914 0.045 0.000 2.470 150 V HA 0.289 4.386 4.120 -0.039 0.000 0.276 150 V C 1.320 177.449 176.094 0.058 0.000 1.040 150 V CA 1.009 63.350 62.300 0.068 0.000 1.008 150 V CB 1.232 33.105 31.823 0.082 0.000 0.990 150 V HN 0.539 nan 8.190 nan 0.000 0.477 151 E N 3.418 123.655 120.200 0.062 0.000 2.340 151 E HA 0.332 4.659 4.350 -0.039 0.000 0.194 151 E C 0.905 177.547 176.600 0.070 0.000 0.996 151 E CA 0.622 57.050 56.400 0.048 0.000 0.869 151 E CB 0.636 30.351 29.700 0.025 0.000 0.835 151 E HN 0.856 nan 8.360 nan 0.000 0.493 152 G N 0.508 109.376 108.800 0.113 0.000 2.387 152 G HA2 0.327 4.264 3.960 -0.039 0.000 0.294 152 G HA3 0.327 4.264 3.960 -0.039 0.000 0.294 152 G C -1.035 174.010 174.900 0.242 0.000 1.509 152 G CA -0.486 44.708 45.100 0.157 0.000 0.806 152 G HN 0.002 nan 8.290 nan 0.000 0.546 153 T N -2.266 112.423 114.554 0.225 0.000 2.906 153 T HA 0.765 5.092 4.350 -0.039 0.000 0.295 153 T C -0.969 173.839 174.700 0.179 0.000 1.075 153 T CA -0.737 61.486 62.100 0.205 0.000 1.005 153 T CB 2.192 71.132 68.868 0.120 0.000 1.136 153 T HN 1.018 nan 8.240 nan 0.000 0.498 154 H N 0.150 119.158 119.070 -0.104 0.000 3.013 154 H HA 0.503 5.039 4.556 -0.033 0.000 0.326 154 H C -1.086 174.155 175.328 -0.145 0.000 0.973 154 H CA -0.551 55.390 56.048 -0.179 0.000 1.369 154 H CB 1.240 30.720 29.762 -0.471 0.000 1.598 154 H HN 0.732 nan 8.280 nan 0.000 0.518 155 T N 6.479 121.115 114.554 0.136 0.000 2.795 155 T HA 0.284 4.611 4.350 -0.039 0.000 0.282 155 T C 0.059 174.864 174.700 0.174 0.000 0.980 155 T CA -0.558 61.616 62.100 0.123 0.000 1.012 155 T CB 0.782 69.683 68.868 0.055 0.000 0.936 155 T HN 0.530 nan 8.240 nan 0.000 0.457 156 M N 3.989 123.690 119.600 0.168 0.000 2.072 156 M HA 0.434 4.891 4.480 -0.039 0.000 0.331 156 M C -0.528 175.860 176.300 0.146 0.000 1.004 156 M CA -0.483 54.913 55.300 0.160 0.000 0.952 156 M CB 0.903 33.590 32.600 0.144 0.000 1.511 156 M HN 0.430 nan 8.290 nan 0.000 0.422 157 I N 2.993 123.621 120.570 0.097 0.000 2.441 157 I HA 0.147 4.294 4.170 -0.039 0.000 0.287 157 I C -0.012 176.154 176.117 0.081 0.000 1.049 157 I CA -0.579 60.761 61.300 0.067 0.000 1.381 157 I CB 1.180 39.204 38.000 0.040 0.000 1.409 157 I HN 0.318 nan 8.210 nan 0.000 0.523 158 V N 7.960 127.916 119.914 0.070 0.000 2.446 158 V HA 0.008 4.105 4.120 -0.039 0.000 0.276 158 V C 1.050 177.168 176.094 0.041 0.000 1.030 158 V CA 0.198 62.545 62.300 0.077 0.000 1.033 158 V CB 0.752 32.612 31.823 0.061 0.000 0.993 158 V HN 0.637 nan 8.190 nan 0.000 0.477 159 L N 3.955 125.204 121.223 0.044 0.000 2.477 159 L HA 0.306 4.622 4.340 -0.039 0.000 0.220 159 L C 0.916 177.785 176.870 -0.002 0.000 1.106 159 L CA 0.649 55.503 54.840 0.024 0.000 0.851 159 L CB -0.016 42.063 42.059 0.034 0.000 0.994 159 L HN 0.578 nan 8.230 nan 0.000 0.462 160 K N -0.437 119.953 120.400 -0.016 0.000 2.580 160 K HA 0.253 4.550 4.320 -0.039 0.000 0.258 160 K C -1.333 175.177 176.600 -0.150 0.000 0.936 160 K CA -0.342 55.878 56.287 -0.113 0.000 0.852 160 K CB 1.777 34.177 32.500 -0.166 0.000 1.329 160 K HN -0.301 nan 8.250 nan 0.000 0.430 161 T N 3.210 117.657 114.554 -0.177 0.000 2.744 161 T HA 0.243 4.570 4.350 -0.039 0.000 0.291 161 T C 0.331 174.889 174.700 -0.238 0.000 0.957 161 T CA -0.314 61.715 62.100 -0.118 0.000 1.002 161 T CB 0.811 69.652 68.868 -0.044 0.000 0.919 161 T HN 0.572 nan 8.240 nan 0.000 0.468 162 H N 1.459 120.544 119.070 0.024 0.000 2.557 162 H HA 0.384 4.916 4.556 -0.039 0.000 0.281 162 H C 0.719 176.056 175.328 0.015 0.000 0.990 162 H CA 0.283 56.341 56.048 0.016 0.000 1.278 162 H CB 0.643 30.412 29.762 0.012 0.000 1.451 162 H HN 0.314 nan 8.280 nan 0.000 0.516 163 K N 0.263 120.740 120.400 0.127 0.000 2.523 163 K HA 0.270 4.567 4.320 -0.039 0.000 0.257 163 K C -1.665 174.970 176.600 0.059 0.000 0.932 163 K CA -0.564 55.769 56.287 0.076 0.000 0.812 163 K CB 2.275 34.815 32.500 0.067 0.000 1.326 163 K HN 0.094 nan 8.250 nan 0.000 0.433 164 E N 2.490 122.715 120.200 0.040 0.000 2.499 164 E HA 0.146 4.473 4.350 -0.039 0.000 0.327 164 E C -2.066 174.548 176.600 0.024 0.000 0.929 164 E CA -0.234 56.187 56.400 0.035 0.000 0.788 164 E CB 1.864 31.580 29.700 0.027 0.000 1.452 164 E HN 0.528 nan 8.360 nan 0.000 0.387 165 T N 0.784 115.351 114.554 0.023 0.000 2.903 165 T HA 0.334 4.660 4.350 -0.039 0.000 0.299 165 T C 0.831 175.538 174.700 0.011 0.000 1.093 165 T CA 0.124 62.232 62.100 0.014 0.000 1.002 165 T CB 1.616 70.490 68.868 0.011 0.000 1.127 165 T HN 0.418 nan 8.240 nan 0.000 0.488 166 T N 0.032 114.588 114.554 0.003 0.000 3.037 166 T HA 0.314 4.641 4.350 -0.039 0.000 0.251 166 T C 0.441 175.135 174.700 -0.011 0.000 1.079 166 T CA -0.014 62.084 62.100 -0.003 0.000 1.067 166 T CB -0.140 68.721 68.868 -0.012 0.000 0.948 166 T HN 0.642 nan 8.240 nan 0.000 0.496 167 E N 1.664 121.858 120.200 -0.010 0.000 2.415 167 E HA 0.281 4.607 4.350 -0.039 0.000 0.263 167 E C -0.456 176.136 176.600 -0.012 0.000 0.995 167 E CA -0.083 56.308 56.400 -0.014 0.000 0.915 167 E CB 0.677 30.372 29.700 -0.009 0.000 0.951 167 E HN 0.469 nan 8.360 nan 0.000 0.449 168 L N 4.921 126.133 121.223 -0.018 0.000 2.360 168 L HA 0.395 4.712 4.340 -0.039 0.000 0.271 168 L C -1.914 174.948 176.870 -0.014 0.000 1.057 168 L CA -2.348 52.482 54.840 -0.016 0.000 0.803 168 L CB 0.626 42.673 42.059 -0.020 0.000 1.207 168 L HN 0.344 nan 8.230 nan 0.000 0.445 169 P HA 0.220 nan 4.420 nan 0.000 0.271 169 P C -0.870 176.423 177.300 -0.012 0.000 1.216 169 P CA -0.051 63.042 63.100 -0.011 0.000 0.771 169 P CB 1.061 32.754 31.700 -0.011 0.000 0.864 170 I N 0.000 120.564 120.570 -0.010 0.000 2.984 170 I HA 0.000 4.147 4.170 -0.039 0.000 0.288 170 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 170 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494