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_F 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 0.000 176.868 176.870 -0.003 0.000 1.165 25 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 25 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 26 D N 1.822 122.221 120.400 -0.001 0.000 2.364 26 D HA 0.001 4.643 4.640 0.004 0.000 0.236 26 D C 0.877 177.178 176.300 0.000 0.000 1.221 26 D CA 0.357 54.357 54.000 0.000 0.000 0.891 26 D CB 1.023 41.824 40.800 0.002 0.000 1.190 26 D HN 0.637 nan 8.370 nan 0.000 0.449 27 E N 0.682 120.883 120.200 0.001 0.000 2.208 27 E HA -0.112 4.241 4.350 0.004 0.000 0.193 27 E C 1.757 178.359 176.600 0.004 0.000 0.988 27 E CA 0.882 57.283 56.400 0.002 0.000 0.828 27 E CB -0.111 29.590 29.700 0.002 0.000 0.763 27 E HN 0.649 nan 8.360 nan 0.000 0.478 28 I N -2.092 118.481 120.570 0.005 0.000 2.584 28 I HA -0.056 4.117 4.170 0.004 0.000 0.255 28 I C 1.078 177.201 176.117 0.009 0.000 1.145 28 I CA 0.996 62.301 61.300 0.008 0.000 1.462 28 I CB -0.222 37.784 38.000 0.009 0.000 1.102 28 I HN -0.144 nan 8.210 nan 0.000 0.433 29 D N 2.233 122.637 120.400 0.006 0.000 2.144 29 D HA -0.155 4.487 4.640 0.004 0.000 0.199 29 D C 2.097 178.399 176.300 0.003 0.000 0.984 29 D CA 1.366 55.369 54.000 0.005 0.000 0.834 29 D CB -0.103 40.697 40.800 0.000 0.000 0.955 29 D HN 0.466 nan 8.370 nan 0.000 0.465 30 K N 0.274 120.675 120.400 0.001 0.000 2.097 30 K HA -0.129 4.193 4.320 0.004 0.000 0.205 30 K C 2.003 178.605 176.600 0.003 0.000 1.050 30 K CA 0.867 57.153 56.287 -0.001 0.000 0.938 30 K CB 0.096 32.595 32.500 -0.002 0.000 0.718 30 K HN -0.137 nan 8.250 nan 0.000 0.442 31 K N 1.395 121.799 120.400 0.007 0.000 2.167 31 K HA 0.022 4.345 4.320 0.004 0.000 0.203 31 K C 1.613 178.222 176.600 0.015 0.000 1.052 31 K CA 1.006 57.299 56.287 0.010 0.000 0.956 31 K CB -0.090 32.416 32.500 0.011 0.000 0.735 31 K HN 0.062 nan 8.250 nan 0.000 0.451 32 I N 0.070 120.651 120.570 0.018 0.000 2.202 32 I HA -0.244 3.928 4.170 0.004 0.000 0.242 32 I C 2.090 178.224 176.117 0.027 0.000 1.091 32 I CA 1.116 62.433 61.300 0.028 0.000 1.368 32 I CB -0.213 37.806 38.000 0.032 0.000 1.058 32 I HN 0.066 nan 8.210 nan 0.000 0.410 33 I N 0.762 121.339 120.570 0.011 0.000 2.208 33 I HA -0.347 3.825 4.170 0.004 0.000 0.245 33 I C 2.643 178.758 176.117 -0.004 0.000 1.097 33 I CA 1.515 62.811 61.300 -0.006 0.000 1.363 33 I CB -0.312 37.678 38.000 -0.018 0.000 1.051 33 I HN 0.201 nan 8.210 nan 0.000 0.413 34 K N 1.381 121.782 120.400 0.002 0.000 2.009 34 K HA -0.196 4.126 4.320 0.004 0.000 0.210 34 K C 2.099 178.707 176.600 0.013 0.000 1.049 34 K CA 1.702 57.991 56.287 0.004 0.000 0.929 34 K CB -0.140 32.364 32.500 0.005 0.000 0.714 34 K HN 0.209 nan 8.250 nan 0.000 0.440 35 I N 1.099 121.683 120.570 0.022 0.000 2.179 35 I HA -0.303 3.869 4.170 0.004 0.000 0.242 35 I C 2.167 178.312 176.117 0.047 0.000 1.088 35 I CA 1.183 62.502 61.300 0.032 0.000 1.357 35 I CB -0.181 37.841 38.000 0.037 0.000 1.051 35 I HN 0.204 nan 8.210 nan 0.000 0.409 36 L N -0.210 121.047 121.223 0.056 0.000 2.201 36 L HA -0.197 4.145 4.340 0.004 0.000 0.212 36 L C 2.574 179.473 176.870 0.047 0.000 1.105 36 L CA 1.153 56.048 54.840 0.093 0.000 0.775 36 L CB -0.507 41.623 42.059 0.119 0.000 0.913 36 L HN 0.334 nan 8.230 nan 0.000 0.440 37 Q N -0.364 119.439 119.800 0.005 0.000 2.079 37 Q HA -0.199 4.144 4.340 0.004 0.000 0.200 37 Q C 2.058 178.065 176.000 0.012 0.000 0.974 37 Q CA 1.388 57.184 55.803 -0.010 0.000 0.840 37 Q CB -0.162 28.564 28.738 -0.020 0.000 0.898 37 Q HN 0.510 nan 8.270 nan 0.000 0.430 38 N N 0.378 119.090 118.700 0.020 0.000 2.120 38 N HA -0.137 4.605 4.740 0.004 0.000 0.188 38 N C -0.290 175.241 175.510 0.034 0.000 1.024 38 N CA 1.034 54.098 53.050 0.024 0.000 0.852 38 N CB 0.346 38.846 38.487 0.022 0.000 1.003 38 N HN 0.033 nan 8.380 nan 0.000 0.424 39 D N -1.764 118.666 120.400 0.049 0.000 2.613 39 D HA 0.269 4.911 4.640 0.004 0.000 0.230 39 D C 0.347 176.709 176.300 0.103 0.000 1.365 39 D CA -0.374 53.664 54.000 0.062 0.000 0.976 39 D CB 1.215 42.044 40.800 0.047 0.000 1.415 39 D HN 0.178 nan 8.370 nan 0.000 0.589 40 G N 2.645 111.532 108.800 0.144 0.000 2.509 40 G HA2 -0.183 3.779 3.960 0.004 0.000 0.218 40 G HA3 -0.183 3.779 3.960 0.004 0.000 0.218 40 G C 1.236 176.234 174.900 0.163 0.000 1.124 40 G CA 0.445 45.714 45.100 0.282 0.000 0.776 40 G HN 0.334 nan 8.290 nan 0.000 0.547 41 K N 0.540 120.988 120.400 0.081 0.000 2.387 41 K HA 0.480 4.802 4.320 0.004 0.000 0.198 41 K C 1.039 177.650 176.600 0.018 0.000 1.022 41 K CA -0.075 56.225 56.287 0.021 0.000 1.128 41 K CB 0.183 32.695 32.500 0.020 0.000 0.853 41 K HN 0.172 nan 8.250 nan 0.000 0.523 42 A N 2.434 125.279 122.820 0.041 0.000 2.522 42 A HA 0.214 4.536 4.320 0.004 0.000 0.256 42 A C -2.255 175.344 177.584 0.024 0.000 1.086 42 A CA -0.990 51.068 52.037 0.035 0.000 0.763 42 A CB -0.373 18.655 19.000 0.048 0.000 1.024 42 A HN 0.108 nan 8.150 nan 0.000 0.502 43 P HA 0.163 nan 4.420 nan 0.000 0.271 43 P C 0.937 178.249 177.300 0.019 0.000 1.216 43 P CA -0.418 62.688 63.100 0.010 0.000 0.776 43 P CB 0.516 32.219 31.700 0.006 0.000 0.881 44 L N 1.204 122.440 121.223 0.023 0.000 2.089 44 L HA -0.270 4.072 4.340 0.004 0.000 0.213 44 L C 2.527 179.411 176.870 0.023 0.000 1.079 44 L CA 1.611 56.471 54.840 0.033 0.000 0.758 44 L CB -0.587 41.495 42.059 0.039 0.000 0.891 44 L HN 0.413 nan 8.230 nan 0.000 0.433 45 R N 0.587 121.095 120.500 0.013 0.000 2.083 45 R HA -0.230 4.112 4.340 0.004 0.000 0.237 45 R C 2.152 178.459 176.300 0.012 0.000 1.137 45 R CA 2.001 58.106 56.100 0.009 0.000 0.951 45 R CB -0.389 29.914 30.300 0.004 0.000 0.851 45 R HN 0.432 nan 8.270 nan 0.000 0.434 46 E N -0.300 119.908 120.200 0.014 0.000 2.047 46 E HA -0.149 4.203 4.350 0.004 0.000 0.191 46 E C 1.960 178.572 176.600 0.019 0.000 0.987 46 E CA 1.577 57.986 56.400 0.015 0.000 0.799 46 E CB -0.117 29.593 29.700 0.016 0.000 0.752 46 E HN 0.446 nan 8.360 nan 0.000 0.449 47 I N 0.562 121.147 120.570 0.025 0.000 2.226 47 I HA -0.271 3.902 4.170 0.004 0.000 0.245 47 I C 2.734 178.865 176.117 0.024 0.000 1.100 47 I CA 1.064 62.381 61.300 0.028 0.000 1.374 47 I CB -0.471 37.552 38.000 0.038 0.000 1.057 47 I HN 0.132 nan 8.210 nan 0.000 0.413 48 S N 0.883 116.597 115.700 0.023 0.000 2.365 48 S HA -0.210 4.262 4.470 0.004 0.000 0.225 48 S C 2.170 176.779 174.600 0.015 0.000 1.039 48 S CA 1.487 59.699 58.200 0.019 0.000 1.033 48 S CB -0.078 63.133 63.200 0.017 0.000 0.887 48 S HN 0.249 nan 8.310 nan 0.000 0.447 49 K N 0.810 121.218 120.400 0.013 0.000 2.057 49 K HA 0.094 4.416 4.320 0.004 0.000 0.206 49 K C 2.116 178.723 176.600 0.011 0.000 1.050 49 K CA 1.188 57.481 56.287 0.011 0.000 0.935 49 K CB -0.756 31.749 32.500 0.009 0.000 0.715 49 K HN 0.496 nan 8.250 nan 0.000 0.439 50 I N 0.276 120.854 120.570 0.013 0.000 2.179 50 I HA -0.250 3.922 4.170 0.004 0.000 0.242 50 I C 2.476 178.601 176.117 0.013 0.000 1.088 50 I CA 1.412 62.719 61.300 0.013 0.000 1.357 50 I CB -0.289 37.721 38.000 0.015 0.000 1.051 50 I HN 0.143 nan 8.210 nan 0.000 0.409 51 T N -0.709 113.854 114.554 0.015 0.000 3.035 51 T HA 0.121 4.473 4.350 0.004 0.000 0.259 51 T C 1.148 175.855 174.700 0.013 0.000 1.078 51 T CA 0.946 63.055 62.100 0.014 0.000 1.132 51 T CB -0.172 68.706 68.868 0.018 0.000 0.900 51 T HN 0.650 nan 8.240 nan 0.000 0.480 52 G N 1.165 109.972 108.800 0.012 0.000 2.248 52 G HA2 -0.126 3.836 3.960 0.004 0.000 0.252 52 G HA3 -0.126 3.836 3.960 0.004 0.000 0.252 52 G C -0.504 174.403 174.900 0.012 0.000 1.085 52 G CA 0.102 45.208 45.100 0.011 0.000 0.845 52 G HN 0.511 nan 8.290 nan 0.000 0.494 53 L N -0.500 120.731 121.223 0.014 0.000 2.376 53 L HA 0.905 5.247 4.340 0.004 0.000 0.258 53 L C 0.709 177.589 176.870 0.017 0.000 1.013 53 L CA -0.269 54.581 54.840 0.016 0.000 0.822 53 L CB 1.764 43.834 42.059 0.019 0.000 1.388 53 L HN 0.634 nan 8.230 nan 0.000 0.413 54 A N 0.310 123.141 122.820 0.017 0.000 2.462 54 A HA 0.279 4.602 4.320 0.004 0.000 0.243 54 A C 0.939 178.538 177.584 0.025 0.000 1.076 54 A CA 0.163 52.210 52.037 0.017 0.000 0.773 54 A CB -0.028 18.981 19.000 0.015 0.000 1.010 54 A HN 0.880 nan 8.150 nan 0.000 0.493 55 E N 1.693 121.906 120.200 0.022 0.000 2.511 55 E HA -0.049 4.303 4.350 0.004 0.000 0.196 55 E C 0.951 177.579 176.600 0.047 0.000 1.066 55 E CA 1.057 57.476 56.400 0.032 0.000 0.871 55 E CB -0.032 29.679 29.700 0.019 0.000 0.863 55 E HN 0.464 nan 8.360 nan 0.000 0.520 56 S N 0.492 116.213 115.700 0.035 0.000 2.446 56 S HA -0.041 4.431 4.470 0.004 0.000 0.225 56 S C 1.799 176.449 174.600 0.084 0.000 1.016 56 S CA 1.076 59.306 58.200 0.049 0.000 0.943 56 S CB 0.104 63.315 63.200 0.018 0.000 0.786 56 S HN 0.390 nan 8.310 nan 0.000 0.508 57 T N 2.809 117.399 114.554 0.059 0.000 2.812 57 T HA 0.070 4.422 4.350 0.004 0.000 0.264 57 T C 1.720 176.454 174.700 0.058 0.000 1.042 57 T CA 0.685 62.816 62.100 0.051 0.000 1.140 57 T CB -0.183 68.705 68.868 0.034 0.000 0.870 57 T HN 0.231 nan 8.240 nan 0.000 0.445 58 I N 1.537 122.146 120.570 0.065 0.000 2.179 58 I HA -0.190 3.982 4.170 0.004 0.000 0.242 58 I C 2.440 178.605 176.117 0.080 0.000 1.088 58 I CA 1.563 62.902 61.300 0.065 0.000 1.357 58 I CB -1.422 36.617 38.000 0.064 0.000 1.051 58 I HN 0.413 nan 8.210 nan 0.000 0.409 59 H N 1.218 120.296 119.070 0.014 0.000 2.319 59 H HA -0.179 4.379 4.556 0.004 0.000 0.299 59 H C 2.046 177.384 175.328 0.017 0.000 1.092 59 H CA 1.730 57.785 56.048 0.012 0.000 1.302 59 H CB 0.344 30.107 29.762 0.002 0.000 1.373 59 H HN 0.243 nan 8.280 nan 0.000 0.497 60 E N 0.531 120.761 120.200 0.050 0.000 2.072 60 E HA -0.120 4.232 4.350 0.004 0.000 0.191 60 E C 2.467 179.048 176.600 -0.031 0.000 0.985 60 E CA 0.370 56.769 56.400 -0.002 0.000 0.801 60 E CB -0.006 29.724 29.700 0.050 0.000 0.750 60 E HN 0.327 nan 8.360 nan 0.000 0.452 61 R N 0.433 120.929 120.500 -0.006 0.000 2.081 61 R HA -0.057 4.285 4.340 0.004 0.000 0.235 61 R C 2.494 178.786 176.300 -0.013 0.000 1.131 61 R CA 0.700 56.799 56.100 -0.003 0.000 0.960 61 R CB -0.877 29.430 30.300 0.013 0.000 0.856 61 R HN 0.299 nan 8.270 nan 0.000 0.436 62 I N 0.825 121.379 120.570 -0.027 0.000 2.179 62 I HA -0.300 3.872 4.170 0.004 0.000 0.242 62 I C 2.530 178.633 176.117 -0.024 0.000 1.088 62 I CA 1.610 62.907 61.300 -0.004 0.000 1.357 62 I CB -0.316 37.691 38.000 0.013 0.000 1.051 62 I HN 0.171 nan 8.210 nan 0.000 0.409 63 R N 1.512 121.945 120.500 -0.112 0.000 2.148 63 R HA -0.164 4.178 4.340 0.004 0.000 0.227 63 R C 2.208 178.486 176.300 -0.035 0.000 1.103 63 R CA 1.139 57.187 56.100 -0.086 0.000 0.983 63 R CB -0.469 29.741 30.300 -0.149 0.000 0.874 63 R HN 0.223 nan 8.270 nan 0.000 0.451 64 K N 1.840 122.222 120.400 -0.030 0.000 2.025 64 K HA -0.100 4.222 4.320 0.004 0.000 0.207 64 K C 1.936 178.532 176.600 -0.007 0.000 1.049 64 K CA 1.532 57.811 56.287 -0.013 0.000 0.933 64 K CB -0.203 32.291 32.500 -0.009 0.000 0.714 64 K HN 0.376 nan 8.250 nan 0.000 0.438 65 L N 0.640 121.861 121.223 -0.004 0.000 2.083 65 L HA -0.117 4.225 4.340 0.004 0.000 0.209 65 L C 2.790 179.657 176.870 -0.005 0.000 1.083 65 L CA 1.246 56.083 54.840 -0.006 0.000 0.752 65 L CB -0.323 41.733 42.059 -0.005 0.000 0.899 65 L HN 0.158 nan 8.230 nan 0.000 0.433 66 R N -0.170 120.339 120.500 0.014 0.000 2.092 66 R HA -0.179 4.163 4.340 0.004 0.000 0.231 66 R C 2.202 178.510 176.300 0.014 0.000 1.119 66 R CA 1.405 57.522 56.100 0.028 0.000 0.970 66 R CB -0.241 30.107 30.300 0.081 0.000 0.864 66 R HN 0.438 nan 8.270 nan 0.000 0.440 67 E N 1.002 121.207 120.200 0.007 0.000 2.072 67 E HA -0.147 4.205 4.350 0.004 0.000 0.190 67 E C 1.787 178.387 176.600 -0.000 0.000 0.982 67 E CA 1.555 57.958 56.400 0.003 0.000 0.803 67 E CB 0.085 29.785 29.700 0.000 0.000 0.755 67 E HN 0.291 nan 8.360 nan 0.000 0.453 68 S N -0.791 114.907 115.700 -0.003 0.000 2.428 68 S HA 0.064 4.536 4.470 0.004 0.000 0.230 68 S C 1.658 176.253 174.600 -0.009 0.000 1.014 68 S CA 0.800 58.997 58.200 -0.005 0.000 0.957 68 S CB 0.038 63.234 63.200 -0.007 0.000 0.784 68 S HN 0.596 nan 8.310 nan 0.000 0.499 69 G N 0.022 108.815 108.800 -0.012 0.000 2.131 69 G HA2 -0.234 3.728 3.960 0.004 0.000 0.223 69 G HA3 -0.234 3.728 3.960 0.004 0.000 0.223 69 G C 0.582 175.465 174.900 -0.029 0.000 0.990 69 G CA 0.137 45.226 45.100 -0.018 0.000 0.671 69 G HN 0.545 nan 8.290 nan 0.000 0.521 70 V N 0.284 120.180 119.914 -0.030 0.000 2.427 70 V HA 0.097 4.219 4.120 0.004 0.000 0.248 70 V C 1.721 177.775 176.094 -0.067 0.000 1.051 70 V CA 1.770 64.047 62.300 -0.039 0.000 1.048 70 V CB -0.150 31.654 31.823 -0.031 0.000 0.666 70 V HN 0.511 nan 8.190 nan 0.000 0.456 71 I N 0.607 121.127 120.570 -0.083 0.000 2.291 71 I HA 0.154 4.326 4.170 0.004 0.000 0.290 71 I C 1.216 177.259 176.117 -0.124 0.000 1.050 71 I CA -0.035 61.170 61.300 -0.158 0.000 1.245 71 I CB 1.040 38.907 38.000 -0.222 0.000 1.405 71 I HN 0.102 nan 8.210 nan 0.000 0.478 72 K N 5.358 125.687 120.400 -0.118 0.000 2.057 72 K HA -0.096 4.226 4.320 0.004 0.000 0.207 72 K C 0.223 176.781 176.600 -0.070 0.000 1.049 72 K CA 1.336 57.578 56.287 -0.074 0.000 0.931 72 K CB 0.077 32.540 32.500 -0.062 0.000 0.714 72 K HN 0.617 nan 8.250 nan 0.000 0.440 73 K N -1.457 118.866 120.400 -0.129 0.000 2.711 73 K HA 0.253 4.576 4.320 0.004 0.000 0.294 73 K C -1.452 175.018 176.600 -0.216 0.000 1.037 73 K CA -0.816 55.425 56.287 -0.076 0.000 0.858 73 K CB 0.494 32.991 32.500 -0.006 0.000 1.521 73 K HN -0.255 nan 8.250 nan 0.000 0.386 74 F N 0.424 120.372 119.950 -0.005 0.000 2.397 74 F HA 0.682 5.212 4.527 0.004 0.000 0.331 74 F C 0.465 176.264 175.800 -0.002 0.000 1.090 74 F CA -0.111 57.888 58.000 -0.002 0.000 1.065 74 F CB 2.416 41.415 39.000 -0.001 0.000 1.184 74 F HN 0.620 nan 8.300 nan 0.000 0.499 75 T N 1.150 115.800 114.554 0.161 0.000 2.853 75 T HA 0.716 5.068 4.350 0.004 0.000 0.311 75 T C -1.530 173.217 174.700 0.078 0.000 1.307 75 T CA -0.654 61.500 62.100 0.089 0.000 1.019 75 T CB 1.158 70.047 68.868 0.036 0.000 1.264 75 T HN 0.764 nan 8.240 nan 0.000 0.497 76 A N 4.076 126.928 122.820 0.054 0.000 2.289 76 A HA 0.661 4.983 4.320 0.004 0.000 0.298 76 A C 0.002 177.601 177.584 0.025 0.000 1.208 76 A CA -0.591 51.471 52.037 0.040 0.000 0.845 76 A CB 0.024 19.044 19.000 0.034 0.000 1.125 76 A HN 0.696 nan 8.150 nan 0.000 0.517 77 I N 4.483 125.067 120.570 0.022 0.000 2.337 77 I HA 0.159 4.331 4.170 0.004 0.000 0.291 77 I C -0.130 175.994 176.117 0.012 0.000 1.046 77 I CA -0.175 61.132 61.300 0.012 0.000 1.324 77 I CB 0.289 38.295 38.000 0.010 0.000 1.409 77 I HN 0.367 nan 8.210 nan 0.000 0.494 78 I N 5.057 125.631 120.570 0.007 0.000 2.392 78 I HA 0.187 4.359 4.170 0.004 0.000 0.295 78 I C 0.639 176.764 176.117 0.014 0.000 0.985 78 I CA -0.530 60.779 61.300 0.014 0.000 1.221 78 I CB 1.270 39.281 38.000 0.018 0.000 1.366 78 I HN 0.508 nan 8.210 nan 0.000 0.467 79 D N 7.981 128.394 120.400 0.022 0.000 2.382 79 D HA 0.076 4.718 4.640 0.004 0.000 0.259 79 D C -1.681 174.645 176.300 0.044 0.000 1.224 79 D CA -1.152 52.863 54.000 0.025 0.000 0.894 79 D CB 1.923 42.737 40.800 0.023 0.000 1.127 79 D HN 0.232 nan 8.370 nan 0.000 0.487 80 P HA -0.124 nan 4.420 nan 0.000 0.217 80 P C 1.036 178.417 177.300 0.136 0.000 1.150 80 P CA 0.846 64.006 63.100 0.100 0.000 0.832 80 P CB 0.294 32.026 31.700 0.052 0.000 0.787 81 E N 0.009 120.252 120.200 0.072 0.000 2.160 81 E HA -0.168 4.184 4.350 0.004 0.000 0.195 81 E C 2.006 178.626 176.600 0.034 0.000 0.991 81 E CA 1.496 57.924 56.400 0.046 0.000 0.810 81 E CB -0.816 28.898 29.700 0.023 0.000 0.742 81 E HN 0.232 nan 8.360 nan 0.000 0.466 82 A N 1.156 124.001 122.820 0.041 0.000 2.015 82 A HA -0.062 4.260 4.320 0.004 0.000 0.219 82 A C 2.187 179.792 177.584 0.034 0.000 1.163 82 A CA 0.749 52.804 52.037 0.030 0.000 0.646 82 A CB -0.383 18.635 19.000 0.030 0.000 0.806 82 A HN 0.148 nan 8.150 nan 0.000 0.448 83 L N -1.683 119.584 121.223 0.074 0.000 2.592 83 L HA 0.220 4.562 4.340 0.004 0.000 0.227 83 L C 1.630 178.456 176.870 -0.073 0.000 1.127 83 L CA 0.579 55.467 54.840 0.079 0.000 0.884 83 L CB 0.084 42.293 42.059 0.251 0.000 1.065 83 L HN 0.575 nan 8.230 nan 0.000 0.457 84 G N -1.076 107.675 108.800 -0.082 0.000 2.176 84 G HA2 -0.309 3.653 3.960 0.004 0.000 0.232 84 G HA3 -0.309 3.653 3.960 0.004 0.000 0.232 84 G C -0.045 174.697 174.900 -0.263 0.000 0.986 84 G CA -0.532 44.454 45.100 -0.189 0.000 0.643 84 G HN 0.278 nan 8.290 nan 0.000 0.522 85 Y N 2.356 122.646 120.300 -0.017 0.000 2.616 85 Y HA 0.388 4.940 4.550 0.003 0.000 0.350 85 Y C 1.839 177.721 175.900 -0.030 0.000 1.119 85 Y CA 0.335 58.418 58.100 -0.029 0.000 1.467 85 Y CB 0.811 39.246 38.460 -0.042 0.000 1.287 85 Y HN 0.291 nan 8.280 nan 0.000 0.504 86 S N 1.248 116.983 115.700 0.058 0.000 2.503 86 S HA 0.078 4.550 4.470 0.004 0.000 0.217 86 S C 0.449 175.068 174.600 0.032 0.000 0.999 86 S CA -0.298 57.921 58.200 0.032 0.000 0.914 86 S CB 0.088 63.290 63.200 0.003 0.000 0.782 86 S HN 0.540 nan 8.310 nan 0.000 0.520 87 M N 2.253 121.881 119.600 0.046 0.000 2.238 87 M HA 0.714 5.196 4.480 0.004 0.000 0.350 87 M C -1.279 175.021 176.300 0.000 0.000 1.138 87 M CA -1.187 54.127 55.300 0.024 0.000 1.040 87 M CB 1.498 34.112 32.600 0.024 0.000 1.639 87 M HN 0.286 nan 8.290 nan 0.000 0.451 88 L N 5.098 126.303 121.223 -0.030 0.000 2.410 88 L HA 1.007 5.349 4.340 0.004 0.000 0.270 88 L C -1.830 174.983 176.870 -0.094 0.000 0.983 88 L CA -0.084 54.700 54.840 -0.092 0.000 0.822 88 L CB 1.861 43.865 42.059 -0.091 0.000 1.285 88 L HN 0.886 nan 8.230 nan 0.000 0.409 89 A N 3.701 126.414 122.820 -0.177 0.000 2.549 89 A HA 0.780 5.103 4.320 0.004 0.000 0.297 89 A C -1.807 175.620 177.584 -0.260 0.000 1.061 89 A CA -0.397 51.573 52.037 -0.113 0.000 0.690 89 A CB 0.964 19.939 19.000 -0.041 0.000 1.287 89 A HN 0.503 nan 8.150 nan 0.000 0.402 90 F N 1.269 121.213 119.950 -0.011 0.000 2.404 90 F HA 0.531 5.060 4.527 0.003 0.000 0.354 90 F C 0.167 175.953 175.800 -0.023 0.000 1.122 90 F CA -0.153 57.840 58.000 -0.013 0.000 1.080 90 F CB 1.505 40.495 39.000 -0.016 0.000 1.131 90 F HN 0.316 nan 8.300 nan 0.000 0.471 91 I N 5.306 125.946 120.570 0.116 0.000 2.312 91 I HA 0.248 4.420 4.170 0.004 0.000 0.290 91 I C -0.531 175.615 176.117 0.048 0.000 1.008 91 I CA -0.450 60.887 61.300 0.062 0.000 1.226 91 I CB 0.886 38.908 38.000 0.036 0.000 1.371 91 I HN 0.368 nan 8.210 nan 0.000 0.468 92 L N 7.159 128.346 121.223 -0.061 0.000 2.305 92 L HA 0.449 4.791 4.340 0.004 0.000 0.281 92 L C -0.420 176.419 176.870 -0.052 0.000 1.085 92 L CA -0.649 54.097 54.840 -0.158 0.000 0.813 92 L CB 1.091 42.797 42.059 -0.589 0.000 1.157 92 L HN 0.307 nan 8.230 nan 0.000 0.436 93 V N 3.534 123.540 119.914 0.153 0.000 2.487 93 V HA 0.307 4.429 4.120 0.004 0.000 0.298 93 V C 0.027 176.329 176.094 0.348 0.000 1.028 93 V CA -0.956 61.486 62.300 0.235 0.000 0.860 93 V CB 1.771 33.695 31.823 0.167 0.000 0.991 93 V HN 0.623 nan 8.190 nan 0.000 0.427 94 K N 3.234 123.850 120.400 0.359 0.000 2.276 94 K HA 0.597 4.919 4.320 0.004 0.000 0.285 94 K C -0.905 175.779 176.600 0.140 0.000 1.062 94 K CA -0.296 56.122 56.287 0.218 0.000 0.918 94 K CB 1.717 34.289 32.500 0.120 0.000 1.055 94 K HN 0.485 nan 8.250 nan 0.000 0.477 95 V N 4.041 124.030 119.914 0.125 0.000 2.581 95 V HA 0.200 4.322 4.120 0.004 0.000 0.303 95 V C 0.107 176.148 176.094 -0.088 0.000 1.041 95 V CA -1.070 61.250 62.300 0.033 0.000 0.907 95 V CB 1.622 33.492 31.823 0.079 0.000 0.994 95 V HN 0.659 nan 8.190 nan 0.000 0.442 96 K N 2.934 123.257 120.400 -0.128 0.000 2.453 96 K HA 0.211 4.533 4.320 0.004 0.000 0.280 96 K C 0.547 176.955 176.600 -0.320 0.000 1.045 96 K CA 0.089 56.283 56.287 -0.155 0.000 1.059 96 K CB 0.465 32.897 32.500 -0.114 0.000 0.901 96 K HN 0.885 nan 8.250 nan 0.000 0.475 97 A N 2.810 125.494 122.820 -0.227 0.000 2.550 97 A HA 0.213 4.535 4.320 0.004 0.000 0.263 97 A C 1.308 178.711 177.584 -0.300 0.000 1.065 97 A CA 0.986 52.878 52.037 -0.242 0.000 0.786 97 A CB -0.821 18.162 19.000 -0.028 0.000 0.985 97 A HN 1.005 nan 8.150 nan 0.000 0.518 98 G N 2.203 110.664 108.800 -0.566 0.000 2.201 98 G HA2 -0.173 3.789 3.960 0.004 0.000 0.212 98 G HA3 -0.173 3.789 3.960 0.004 0.000 0.212 98 G C 0.798 175.534 174.900 -0.272 0.000 0.994 98 G CA 0.342 45.287 45.100 -0.259 0.000 0.644 98 G HN 0.621 nan 8.290 nan 0.000 0.508 99 K N 0.087 120.220 120.400 -0.446 0.000 2.374 99 K HA 0.284 4.607 4.320 0.004 0.000 0.196 99 K C 1.710 178.223 176.600 -0.145 0.000 1.023 99 K CA 0.031 56.181 56.287 -0.228 0.000 1.103 99 K CB -0.037 32.362 32.500 -0.168 0.000 0.848 99 K HN 0.556 nan 8.250 nan 0.000 0.528 100 Y N 1.022 121.339 120.300 0.028 0.000 2.062 100 Y HA -0.350 4.202 4.550 0.003 0.000 0.276 100 Y C 2.813 178.731 175.900 0.030 0.000 1.189 100 Y CA 1.778 59.898 58.100 0.033 0.000 1.130 100 Y CB -0.776 37.704 38.460 0.033 0.000 0.959 100 Y HN 0.072 nan 8.280 nan 0.000 0.499 101 S N -0.560 115.249 115.700 0.181 0.000 2.382 101 S HA -0.199 4.273 4.470 0.004 0.000 0.228 101 S C 2.068 176.706 174.600 0.063 0.000 1.027 101 S CA 1.278 59.540 58.200 0.104 0.000 0.991 101 S CB -0.237 63.011 63.200 0.081 0.000 0.823 101 S HN 0.398 nan 8.310 nan 0.000 0.469 102 E N 0.549 120.775 120.200 0.045 0.000 2.072 102 E HA -0.050 4.302 4.350 0.004 0.000 0.190 102 E C 2.188 178.807 176.600 0.032 0.000 0.982 102 E CA 1.027 57.441 56.400 0.025 0.000 0.803 102 E CB -0.400 29.304 29.700 0.007 0.000 0.755 102 E HN 0.417 nan 8.360 nan 0.000 0.453 103 V N 1.398 121.338 119.914 0.043 0.000 2.295 103 V HA -0.254 3.868 4.120 0.004 0.000 0.246 103 V C 2.526 178.662 176.094 0.070 0.000 1.049 103 V CA 1.846 64.182 62.300 0.060 0.000 1.024 103 V CB -0.903 30.963 31.823 0.071 0.000 0.648 103 V HN 0.276 nan 8.190 nan 0.000 0.447 104 A N -0.151 122.715 122.820 0.077 0.000 1.940 104 A HA -0.212 4.110 4.320 0.004 0.000 0.219 104 A C 2.403 180.006 177.584 0.032 0.000 1.176 104 A CA 2.327 54.401 52.037 0.063 0.000 0.631 104 A CB -0.610 18.432 19.000 0.070 0.000 0.814 104 A HN 0.553 nan 8.150 nan 0.000 0.446 105 S N 0.021 115.735 115.700 0.024 0.000 2.461 105 S HA -0.086 4.387 4.470 0.004 0.000 0.228 105 S C 1.858 176.446 174.600 -0.020 0.000 1.005 105 S CA 0.773 58.972 58.200 -0.001 0.000 0.942 105 S CB -0.303 62.897 63.200 -0.001 0.000 0.776 105 S HN 0.677 nan 8.310 nan 0.000 0.514 106 N N 1.752 120.452 118.700 -0.000 0.000 2.207 106 N HA 0.112 4.854 4.740 0.004 0.000 0.182 106 N C 1.561 177.071 175.510 -0.001 0.000 1.020 106 N CA 0.729 53.770 53.050 -0.015 0.000 0.858 106 N CB -0.255 38.254 38.487 0.036 0.000 0.991 106 N HN 0.339 nan 8.380 nan 0.000 0.427 107 L N 0.750 122.024 121.223 0.085 0.000 2.017 107 L HA -0.075 4.267 4.340 0.004 0.000 0.208 107 L C 2.392 179.321 176.870 0.098 0.000 1.073 107 L CA 1.282 56.222 54.840 0.166 0.000 0.745 107 L CB -0.560 41.572 42.059 0.121 0.000 0.894 107 L HN 0.083 nan 8.230 nan 0.000 0.432 108 A N -0.178 122.647 122.820 0.009 0.000 2.186 108 A HA -0.199 4.123 4.320 0.004 0.000 0.219 108 A C 2.212 179.760 177.584 -0.060 0.000 1.159 108 A CA 1.456 53.475 52.037 -0.029 0.000 0.680 108 A CB -0.396 18.580 19.000 -0.041 0.000 0.787 108 A HN 0.386 nan 8.150 nan 0.000 0.467 109 K N -1.535 118.781 120.400 -0.141 0.000 2.305 109 K HA 0.034 4.356 4.320 0.004 0.000 0.199 109 K C -0.578 175.881 176.600 -0.236 0.000 1.047 109 K CA 0.284 56.429 56.287 -0.238 0.000 0.976 109 K CB -0.004 32.277 32.500 -0.365 0.000 0.765 109 K HN 0.619 nan 8.250 nan 0.000 0.474 110 Y N 1.553 121.872 120.300 0.032 0.000 2.316 110 Y HA 0.073 4.625 4.550 0.004 0.000 0.331 110 Y C -1.409 174.486 175.900 -0.008 0.000 1.083 110 Y CA -2.461 55.674 58.100 0.058 0.000 1.206 110 Y CB 0.631 39.169 38.460 0.129 0.000 1.195 110 Y HN -0.013 nan 8.280 nan 0.000 0.497 111 P HA -0.100 nan 4.420 nan 0.000 0.226 111 P C 0.400 177.668 177.300 -0.053 0.000 1.153 111 P CA 1.138 64.257 63.100 0.032 0.000 0.777 111 P CB 0.472 32.199 31.700 0.045 0.000 0.794 112 E N -0.024 120.132 120.200 -0.074 0.000 2.158 112 E HA 0.036 4.388 4.350 0.004 0.000 0.191 112 E C 0.923 177.346 176.600 -0.297 0.000 0.982 112 E CA 0.320 56.550 56.400 -0.283 0.000 0.823 112 E CB -0.466 28.902 29.700 -0.555 0.000 0.766 112 E HN 0.310 nan 8.360 nan 0.000 0.468 113 I N 1.205 121.668 120.570 -0.178 0.000 2.421 113 I HA -0.052 4.121 4.170 0.004 0.000 0.291 113 I C 0.797 176.840 176.117 -0.123 0.000 1.089 113 I CA -0.042 61.178 61.300 -0.134 0.000 1.354 113 I CB 1.055 39.046 38.000 -0.014 0.000 1.413 113 I HN -0.047 nan 8.210 nan 0.000 0.513 114 V N 6.011 125.828 119.914 -0.162 0.000 3.263 114 V HA 0.130 4.252 4.120 0.004 0.000 0.248 114 V C 0.524 176.529 176.094 -0.148 0.000 1.145 114 V CA 1.057 63.266 62.300 -0.153 0.000 1.107 114 V CB 0.116 31.831 31.823 -0.179 0.000 0.797 114 V HN 0.718 nan 8.190 nan 0.000 0.467 115 E N -1.046 119.051 120.200 -0.172 0.000 2.308 115 E HA 0.596 4.949 4.350 0.004 0.000 0.275 115 E C -1.700 174.708 176.600 -0.320 0.000 0.890 115 E CA -0.303 55.928 56.400 -0.281 0.000 0.754 115 E CB 3.073 32.675 29.700 -0.163 0.000 1.207 115 E HN -0.048 nan 8.360 nan 0.000 0.426 116 V N 3.113 122.719 119.914 -0.513 0.000 2.569 116 V HA 0.453 4.575 4.120 0.004 0.000 0.301 116 V C -1.483 174.347 176.094 -0.440 0.000 1.044 116 V CA -0.775 61.339 62.300 -0.310 0.000 0.874 116 V CB 0.816 32.556 31.823 -0.139 0.000 1.002 116 V HN 0.608 nan 8.190 nan 0.000 0.424 117 Y N 1.430 121.761 120.300 0.051 0.000 2.524 117 Y HA 0.538 5.090 4.550 0.003 0.000 0.347 117 Y C 0.251 176.176 175.900 0.041 0.000 1.005 117 Y CA -0.910 57.214 58.100 0.040 0.000 1.025 117 Y CB 2.116 40.600 38.460 0.040 0.000 1.275 117 Y HN 0.531 nan 8.280 nan 0.000 0.460 118 E N 1.781 122.093 120.200 0.186 0.000 2.249 118 E HA 0.486 4.838 4.350 0.004 0.000 0.280 118 E C -0.781 175.856 176.600 0.061 0.000 1.016 118 E CA -0.559 55.896 56.400 0.092 0.000 0.830 118 E CB 1.588 31.297 29.700 0.015 0.000 1.081 118 E HN 0.659 nan 8.360 nan 0.000 0.395 119 T N -1.220 113.355 114.554 0.036 0.000 2.896 119 T HA 0.375 4.728 4.350 0.004 0.000 0.297 119 T C 0.135 174.830 174.700 -0.009 0.000 1.108 119 T CA -1.131 60.975 62.100 0.010 0.000 1.004 119 T CB 1.440 70.322 68.868 0.024 0.000 1.159 119 T HN 0.421 nan 8.240 nan 0.000 0.499 120 T N -0.671 113.869 114.554 -0.023 0.000 2.898 120 T HA 0.628 4.980 4.350 0.004 0.000 0.301 120 T C 0.872 175.572 174.700 0.001 0.000 1.049 120 T CA 0.286 62.373 62.100 -0.021 0.000 1.095 120 T CB 0.242 69.093 68.868 -0.029 0.000 0.976 120 T HN 2.049 nan 8.240 nan 0.000 0.539 121 G N 1.485 110.288 108.800 0.006 0.000 2.331 121 G HA2 0.009 3.971 3.960 0.004 0.000 0.402 121 G HA3 0.009 3.971 3.960 0.004 0.000 0.402 121 G C -0.034 174.878 174.900 0.020 0.000 1.275 121 G CA 0.176 45.289 45.100 0.022 0.000 1.003 121 G HN 0.760 nan 8.290 nan 0.000 0.500 122 D N -1.125 119.282 120.400 0.013 0.000 2.117 122 D HA 0.025 4.667 4.640 0.004 0.000 0.197 122 D C 0.859 177.053 176.300 -0.176 0.000 0.987 122 D CA 1.359 55.306 54.000 -0.087 0.000 0.829 122 D CB -0.090 40.638 40.800 -0.119 0.000 0.961 122 D HN 0.381 nan 8.370 nan 0.000 0.460 123 Y N 0.120 120.441 120.300 0.034 0.000 2.326 123 Y HA 0.245 4.796 4.550 0.002 0.000 0.324 123 Y C 1.347 177.284 175.900 0.062 0.000 1.291 123 Y CA -0.262 57.872 58.100 0.057 0.000 1.348 123 Y CB 0.982 39.471 38.460 0.048 0.000 1.294 123 Y HN -0.125 nan 8.280 nan 0.000 0.525 124 D N 0.163 120.718 120.400 0.258 0.000 2.454 124 D HA 0.171 4.813 4.640 0.004 0.000 0.214 124 D C -0.204 176.198 176.300 0.169 0.000 1.088 124 D CA 0.806 54.920 54.000 0.191 0.000 0.855 124 D CB 0.755 41.731 40.800 0.294 0.000 1.025 124 D HN 0.441 nan 8.370 nan 0.000 0.502 125 M N 0.698 120.415 119.600 0.196 0.000 2.484 125 M HA 0.333 4.815 4.480 0.004 0.000 0.289 125 M C -1.441 174.958 176.300 0.165 0.000 1.206 125 M CA -0.763 54.641 55.300 0.172 0.000 0.892 125 M CB 3.824 36.525 32.600 0.170 0.000 1.712 125 M HN -0.416 nan 8.290 nan 0.000 0.462 126 V N 2.857 122.888 119.914 0.195 0.000 2.448 126 V HA 0.548 4.670 4.120 0.004 0.000 0.295 126 V C -0.703 175.543 176.094 0.253 0.000 1.025 126 V CA -0.730 61.707 62.300 0.229 0.000 0.859 126 V CB 1.875 33.849 31.823 0.251 0.000 0.988 126 V HN 0.612 nan 8.190 nan 0.000 0.431 127 V N 4.989 125.014 119.914 0.186 0.000 2.448 127 V HA 0.446 4.568 4.120 0.004 0.000 0.295 127 V C 0.022 176.130 176.094 0.023 0.000 1.025 127 V CA -0.865 61.486 62.300 0.084 0.000 0.859 127 V CB 1.864 33.710 31.823 0.038 0.000 0.988 127 V HN 0.840 nan 8.190 nan 0.000 0.431 128 K N 5.315 125.665 120.400 -0.084 0.000 2.211 128 K HA 0.664 4.986 4.320 0.004 0.000 0.275 128 K C -1.204 175.228 176.600 -0.280 0.000 1.024 128 K CA -0.408 55.675 56.287 -0.340 0.000 0.887 128 K CB 1.313 33.584 32.500 -0.381 0.000 1.084 128 K HN 0.700 nan 8.250 nan 0.000 0.463 129 I N 3.542 123.921 120.570 -0.317 0.000 2.730 129 I HA 0.427 4.599 4.170 0.004 0.000 0.298 129 I C -1.176 174.769 176.117 -0.288 0.000 1.089 129 I CA -0.979 60.143 61.300 -0.297 0.000 1.041 129 I CB 1.641 39.470 38.000 -0.286 0.000 1.235 129 I HN 0.658 nan 8.210 nan 0.000 0.423 130 R N 4.425 124.743 120.500 -0.303 0.000 2.534 130 R HA 0.573 4.915 4.340 0.004 0.000 0.301 130 R C -1.048 175.201 176.300 -0.084 0.000 0.961 130 R CA -0.683 55.285 56.100 -0.221 0.000 0.871 130 R CB 2.137 32.221 30.300 -0.359 0.000 1.170 130 R HN 0.714 nan 8.270 nan 0.000 0.446 131 T N -1.697 112.922 114.554 0.107 0.000 2.901 131 T HA 0.323 4.675 4.350 0.004 0.000 0.293 131 T C 0.762 175.574 174.700 0.187 0.000 1.084 131 T CA -1.096 61.126 62.100 0.204 0.000 1.008 131 T CB 2.015 70.930 68.868 0.079 0.000 1.170 131 T HN 0.262 nan 8.240 nan 0.000 0.509 132 K N 1.207 121.617 120.400 0.018 0.000 2.057 132 K HA 0.052 4.375 4.320 0.004 0.000 0.206 132 K C 0.530 177.113 176.600 -0.028 0.000 1.050 132 K CA 1.436 57.656 56.287 -0.111 0.000 0.935 132 K CB -0.605 31.796 32.500 -0.165 0.000 0.715 132 K HN 0.864 nan 8.250 nan 0.000 0.439 133 N N -2.522 116.184 118.700 0.009 0.000 3.106 133 N HA 0.124 4.867 4.740 0.004 0.000 0.253 133 N C 0.203 175.731 175.510 0.030 0.000 1.506 133 N CA -0.506 52.552 53.050 0.013 0.000 0.876 133 N CB 0.481 38.968 38.487 0.000 0.000 1.452 133 N HN -0.349 nan 8.380 nan 0.000 0.542 134 S N -0.726 114.987 115.700 0.022 0.000 2.387 134 S HA -0.192 4.280 4.470 0.004 0.000 0.230 134 S C 1.214 175.833 174.600 0.031 0.000 1.035 134 S CA 1.466 59.681 58.200 0.025 0.000 1.014 134 S CB -0.434 62.775 63.200 0.016 0.000 0.836 134 S HN 0.638 nan 8.310 nan 0.000 0.466 135 E N 0.715 120.930 120.200 0.025 0.000 2.072 135 E HA -0.164 4.189 4.350 0.004 0.000 0.190 135 E C 2.183 178.806 176.600 0.037 0.000 0.982 135 E CA 0.864 57.276 56.400 0.021 0.000 0.803 135 E CB -0.104 29.600 29.700 0.008 0.000 0.755 135 E HN 0.583 nan 8.360 nan 0.000 0.453 136 E N 0.404 120.643 120.200 0.065 0.000 2.110 136 E HA -0.206 4.146 4.350 0.004 0.000 0.193 136 E C 2.300 179.050 176.600 0.250 0.000 0.988 136 E CA 0.700 57.180 56.400 0.134 0.000 0.804 136 E CB -0.044 29.758 29.700 0.170 0.000 0.745 136 E HN 0.191 nan 8.360 nan 0.000 0.458 137 L N 1.900 123.227 121.223 0.173 0.000 2.012 137 L HA -0.214 4.128 4.340 0.004 0.000 0.210 137 L C 2.062 179.009 176.870 0.128 0.000 1.073 137 L CA 2.209 57.140 54.840 0.152 0.000 0.748 137 L CB -0.898 41.200 42.059 0.064 0.000 0.891 137 L HN 0.138 nan 8.230 nan 0.000 0.431 138 N N -0.089 118.654 118.700 0.071 0.000 2.104 138 N HA -0.224 4.518 4.740 0.004 0.000 0.190 138 N C 1.598 177.118 175.510 0.016 0.000 1.024 138 N CA 2.058 55.130 53.050 0.037 0.000 0.853 138 N CB -0.327 38.170 38.487 0.017 0.000 1.008 138 N HN 0.587 nan 8.380 nan 0.000 0.424 139 N N -1.213 117.482 118.700 -0.009 0.000 2.069 139 N HA -0.137 4.606 4.740 0.004 0.000 0.191 139 N C 1.350 176.751 175.510 -0.181 0.000 1.031 139 N CA 1.267 54.249 53.050 -0.113 0.000 0.852 139 N CB -0.276 38.099 38.487 -0.187 0.000 1.018 139 N HN 0.206 nan 8.380 nan 0.000 0.423 140 F N 1.121 121.013 119.950 -0.098 0.000 2.186 140 F HA -0.042 4.487 4.527 0.003 0.000 0.299 140 F C 2.039 177.765 175.800 -0.123 0.000 1.090 140 F CA 0.712 58.615 58.000 -0.161 0.000 1.307 140 F CB -0.239 38.657 39.000 -0.174 0.000 1.019 140 F HN 0.004 nan 8.300 nan 0.000 0.489 141 L N -0.404 120.881 121.223 0.102 0.000 2.046 141 L HA -0.247 4.095 4.340 0.004 0.000 0.208 141 L C 2.062 178.946 176.870 0.023 0.000 1.077 141 L CA 1.170 56.043 54.840 0.054 0.000 0.747 141 L CB -0.649 41.437 42.059 0.044 0.000 0.896 141 L HN 0.084 nan 8.230 nan 0.000 0.432 142 D N 0.120 120.517 120.400 -0.004 0.000 2.097 142 D HA -0.164 4.478 4.640 0.004 0.000 0.195 142 D C 2.385 178.672 176.300 -0.022 0.000 0.989 142 D CA 1.234 55.223 54.000 -0.018 0.000 0.827 142 D CB -0.158 40.618 40.800 -0.039 0.000 0.966 142 D HN 0.271 nan 8.370 nan 0.000 0.456 143 L N 0.351 121.538 121.223 -0.059 0.000 2.056 143 L HA -0.108 4.234 4.340 0.004 0.000 0.207 143 L C 2.551 179.433 176.870 0.020 0.000 1.078 143 L CA 0.610 55.419 54.840 -0.052 0.000 0.749 143 L CB -0.253 41.700 42.059 -0.176 0.000 0.901 143 L HN 0.004 nan 8.230 nan 0.000 0.433 144 I N -0.193 120.393 120.570 0.026 0.000 2.179 144 I HA -0.217 3.955 4.170 0.004 0.000 0.242 144 I C 2.638 178.798 176.117 0.071 0.000 1.088 144 I CA 1.454 62.798 61.300 0.074 0.000 1.357 144 I CB -0.837 37.207 38.000 0.074 0.000 1.051 144 I HN 0.271 nan 8.210 nan 0.000 0.409 145 G N -0.097 108.734 108.800 0.052 0.000 2.469 145 G HA2 -0.239 3.723 3.960 0.004 0.000 0.220 145 G HA3 -0.239 3.723 3.960 0.004 0.000 0.220 145 G C 1.631 176.557 174.900 0.044 0.000 1.136 145 G CA 1.058 46.187 45.100 0.048 0.000 0.759 145 G HN 0.402 nan 8.290 nan 0.000 0.562 146 S N 0.260 115.984 115.700 0.039 0.000 2.603 146 S HA 0.232 4.704 4.470 0.004 0.000 0.220 146 S C 0.861 175.490 174.600 0.048 0.000 0.967 146 S CA -0.307 57.915 58.200 0.036 0.000 0.920 146 S CB -0.043 63.172 63.200 0.026 0.000 0.773 146 S HN 0.307 nan 8.310 nan 0.000 0.529 147 I N 3.445 124.055 120.570 0.066 0.000 2.533 147 I HA 0.119 4.292 4.170 0.004 0.000 0.284 147 I C -2.442 173.702 176.117 0.045 0.000 1.109 147 I CA -2.168 59.173 61.300 0.069 0.000 1.412 147 I CB 0.455 38.512 38.000 0.096 0.000 1.396 147 I HN -0.105 nan 8.210 nan 0.000 0.543 148 P HA 0.136 nan 4.420 nan 0.000 0.271 148 P C 0.708 178.014 177.300 0.009 0.000 1.220 148 P CA 0.361 63.471 63.100 0.016 0.000 0.768 148 P CB 0.871 32.577 31.700 0.010 0.000 0.848 149 G N 1.478 110.277 108.800 -0.002 0.000 2.238 149 G HA2 -0.185 3.777 3.960 0.004 0.000 0.217 149 G HA3 -0.185 3.777 3.960 0.004 0.000 0.217 149 G C -0.107 174.791 174.900 -0.004 0.000 0.996 149 G CA -0.337 44.750 45.100 -0.021 0.000 0.632 149 G HN 0.516 nan 8.290 nan 0.000 0.503 150 V N 1.630 121.560 119.914 0.026 0.000 2.385 150 V HA 0.394 4.516 4.120 0.004 0.000 0.269 150 V C 1.129 177.252 176.094 0.048 0.000 1.043 150 V CA 0.399 62.730 62.300 0.052 0.000 0.906 150 V CB 1.338 33.204 31.823 0.071 0.000 0.995 150 V HN 0.465 nan 8.190 nan 0.000 0.467 151 E N 3.305 123.538 120.200 0.056 0.000 2.364 151 E HA 0.361 4.713 4.350 0.004 0.000 0.196 151 E C 0.861 177.507 176.600 0.076 0.000 0.990 151 E CA 0.540 56.970 56.400 0.049 0.000 0.886 151 E CB 0.847 30.565 29.700 0.030 0.000 0.866 151 E HN 0.854 nan 8.360 nan 0.000 0.493 152 G N 0.519 109.390 108.800 0.119 0.000 2.411 152 G HA2 0.305 4.267 3.960 0.004 0.000 0.295 152 G HA3 0.305 4.267 3.960 0.004 0.000 0.295 152 G C -1.011 174.021 174.900 0.221 0.000 1.542 152 G CA -0.570 44.625 45.100 0.158 0.000 0.814 152 G HN -0.012 nan 8.290 nan 0.000 0.557 153 T N -1.744 112.920 114.554 0.182 0.000 2.893 153 T HA 0.720 5.073 4.350 0.004 0.000 0.291 153 T C -1.214 173.547 174.700 0.101 0.000 1.028 153 T CA -0.826 61.356 62.100 0.137 0.000 0.995 153 T CB 2.350 71.268 68.868 0.082 0.000 1.051 153 T HN 0.907 nan 8.240 nan 0.000 0.470 154 H N 1.339 120.297 119.070 -0.187 0.000 2.970 154 H HA 0.427 4.986 4.556 0.004 0.000 0.315 154 H C -1.057 174.166 175.328 -0.175 0.000 0.992 154 H CA -0.365 55.541 56.048 -0.236 0.000 1.363 154 H CB 1.130 30.544 29.762 -0.581 0.000 1.532 154 H HN 0.761 nan 8.280 nan 0.000 0.514 155 T N 6.755 121.403 114.554 0.157 0.000 2.743 155 T HA 0.308 4.660 4.350 0.004 0.000 0.293 155 T C 0.819 175.633 174.700 0.190 0.000 0.945 155 T CA -0.503 61.673 62.100 0.127 0.000 1.030 155 T CB 0.285 69.189 68.868 0.058 0.000 0.912 155 T HN 0.496 nan 8.240 nan 0.000 0.483 156 M N 4.413 124.109 119.600 0.161 0.000 2.055 156 M HA 0.406 4.888 4.480 0.004 0.000 0.347 156 M C -0.256 176.132 176.300 0.147 0.000 1.123 156 M CA -0.435 54.953 55.300 0.147 0.000 1.035 156 M CB 0.655 33.315 32.600 0.100 0.000 1.484 156 M HN 0.407 nan 8.290 nan 0.000 0.428 157 I N 3.134 123.767 120.570 0.105 0.000 2.496 157 I HA 0.129 4.301 4.170 0.004 0.000 0.285 157 I C 0.088 176.262 176.117 0.095 0.000 1.080 157 I CA -0.585 60.763 61.300 0.080 0.000 1.404 157 I CB 1.069 39.100 38.000 0.051 0.000 1.403 157 I HN 0.316 nan 8.210 nan 0.000 0.539 158 V N 7.904 127.875 119.914 0.095 0.000 2.470 158 V HA 0.028 4.150 4.120 0.004 0.000 0.276 158 V C 0.978 177.107 176.094 0.058 0.000 1.040 158 V CA 0.159 62.520 62.300 0.102 0.000 1.008 158 V CB 1.132 33.020 31.823 0.108 0.000 0.990 158 V HN 0.645 nan 8.190 nan 0.000 0.477 159 L N 3.808 125.064 121.223 0.055 0.000 2.408 159 L HA 0.333 4.675 4.340 0.004 0.000 0.215 159 L C 0.950 177.825 176.870 0.009 0.000 1.081 159 L CA 0.703 55.562 54.840 0.033 0.000 0.840 159 L CB 0.120 42.203 42.059 0.040 0.000 1.002 159 L HN 0.536 nan 8.230 nan 0.000 0.468 160 K N -0.546 119.856 120.400 0.003 0.000 2.542 160 K HA 0.349 4.671 4.320 0.004 0.000 0.259 160 K C -1.346 175.198 176.600 -0.094 0.000 0.932 160 K CA -0.418 55.819 56.287 -0.085 0.000 0.820 160 K CB 2.151 34.559 32.500 -0.153 0.000 1.345 160 K HN -0.296 nan 8.250 nan 0.000 0.432 161 T N 2.809 117.278 114.554 -0.142 0.000 2.767 161 T HA 0.262 4.614 4.350 0.004 0.000 0.284 161 T C 0.167 174.748 174.700 -0.197 0.000 0.973 161 T CA -0.368 61.684 62.100 -0.079 0.000 0.996 161 T CB 0.904 69.758 68.868 -0.024 0.000 0.927 161 T HN 0.590 nan 8.240 nan 0.000 0.456 162 H N 1.452 120.538 119.070 0.026 0.000 2.545 162 H HA 0.400 4.958 4.556 0.003 0.000 0.283 162 H C 0.635 175.973 175.328 0.017 0.000 0.997 162 H CA 0.217 56.276 56.048 0.018 0.000 1.269 162 H CB 0.670 30.440 29.762 0.013 0.000 1.451 162 H HN 0.313 nan 8.280 nan 0.000 0.508 163 K N 0.370 120.853 120.400 0.138 0.000 2.525 163 K HA 0.254 4.577 4.320 0.004 0.000 0.254 163 K C -1.657 174.983 176.600 0.067 0.000 0.934 163 K CA -0.509 55.827 56.287 0.083 0.000 0.802 163 K CB 2.128 34.670 32.500 0.070 0.000 1.295 163 K HN 0.091 nan 8.250 nan 0.000 0.433 164 E N 2.821 123.049 120.200 0.048 0.000 2.542 164 E HA 0.166 4.519 4.350 0.004 0.000 0.298 164 E C -1.950 174.667 176.600 0.029 0.000 0.980 164 E CA -0.271 56.154 56.400 0.042 0.000 0.792 164 E CB 1.809 31.530 29.700 0.035 0.000 1.463 164 E HN 0.504 nan 8.360 nan 0.000 0.389 165 T N 0.705 115.275 114.554 0.028 0.000 2.906 165 T HA 0.326 4.678 4.350 0.004 0.000 0.295 165 T C 0.893 175.602 174.700 0.016 0.000 1.061 165 T CA 0.012 62.123 62.100 0.019 0.000 1.000 165 T CB 1.577 70.454 68.868 0.016 0.000 1.103 165 T HN 0.388 nan 8.240 nan 0.000 0.486 166 T N -0.013 114.546 114.554 0.008 0.000 3.044 166 T HA 0.311 4.663 4.350 0.004 0.000 0.250 166 T C 0.367 175.064 174.700 -0.006 0.000 1.081 166 T CA -0.023 62.078 62.100 0.002 0.000 1.040 166 T CB -0.108 68.755 68.868 -0.007 0.000 0.962 166 T HN 0.632 nan 8.240 nan 0.000 0.506 167 E N 1.811 122.008 120.200 -0.004 0.000 2.257 167 E HA 0.353 4.706 4.350 0.004 0.000 0.278 167 E C -0.545 176.050 176.600 -0.008 0.000 1.049 167 E CA -0.275 56.119 56.400 -0.009 0.000 0.876 167 E CB 0.855 30.553 29.700 -0.003 0.000 1.035 167 E HN 0.476 nan 8.360 nan 0.000 0.419 168 L N 5.408 126.623 121.223 -0.014 0.000 2.375 168 L HA 0.345 4.688 4.340 0.004 0.000 0.271 168 L C -1.858 175.005 176.870 -0.012 0.000 1.107 168 L CA -2.215 52.617 54.840 -0.013 0.000 0.806 168 L CB 0.216 42.265 42.059 -0.017 0.000 1.146 168 L HN 0.339 nan 8.230 nan 0.000 0.447 169 P HA 0.248 nan 4.420 nan 0.000 0.276 169 P C -0.837 176.457 177.300 -0.009 0.000 1.230 169 P CA -0.056 63.039 63.100 -0.009 0.000 0.776 169 P CB 1.136 32.830 31.700 -0.009 0.000 0.888 170 I N 0.000 120.565 120.570 -0.008 0.000 2.984 170 I HA 0.000 4.172 4.170 0.004 0.000 0.288 170 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 170 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494