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 3kkd_1_B DATA FIRST_RESID 32 DATA SEQUENCE GSEQRRQAIL DAAXRLIVRD GVRAVRHRAV AAEAQVPLSA TTYYFKDIDD DATA SEQUENCE LITDTFALFV ERNAEALSAF WSSVEGDLQE XAAVLADDPG ARGSLVERIV DATA SEQUENCE ELAVQYVQVQ LTERREHLLA EQAFRQEALL NPRLRELADA HQRILSLGAV DATA SEQUENCE HFFQVLGSGQ PEQDAKVLTS IILQXEYQGL VDGXXQLAVD EXRAILRRYL DATA SEQUENCE NLVXGL 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 32 G C 0.000 174.932 174.900 0.053 0.000 0.946 32 G CA 0.000 45.116 45.100 0.027 0.000 0.502 33 S N -0.848 114.884 115.700 0.052 0.000 3.249 33 S HA 0.357 4.827 4.470 -0.001 0.000 0.237 33 S C 2.314 176.909 174.600 -0.009 0.000 1.007 33 S CA 1.498 59.757 58.200 0.098 0.000 0.811 33 S CB -0.526 62.759 63.200 0.141 0.000 0.832 33 S HN 1.067 nan 8.310 nan 0.000 0.573 34 E N 1.667 121.862 120.200 -0.007 0.000 2.085 34 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 34 E C 2.268 178.827 176.600 -0.068 0.000 0.994 34 E CA 2.226 58.603 56.400 -0.040 0.000 0.801 34 E CB -1.875 27.818 29.700 -0.012 0.000 0.743 34 E HN 0.639 nan 8.360 nan 0.000 0.453 35 Q N 0.729 120.502 119.800 -0.045 0.000 2.030 35 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 35 Q C 2.424 178.380 176.000 -0.073 0.000 0.986 35 Q CA 1.958 57.736 55.803 -0.043 0.000 0.843 35 Q CB -0.562 28.165 28.738 -0.019 0.000 0.904 35 Q HN 0.557 nan 8.270 nan 0.000 0.420 36 R N -0.183 120.260 120.500 -0.094 0.000 2.083 36 R HA -0.101 4.238 4.340 -0.001 0.000 0.237 36 R C 2.399 178.542 176.300 -0.262 0.000 1.137 36 R CA 1.606 57.632 56.100 -0.125 0.000 0.951 36 R CB -0.470 29.794 30.300 -0.061 0.000 0.851 36 R HN 0.664 nan 8.270 nan 0.000 0.434 37 R N 0.714 120.928 120.500 -0.478 0.000 2.096 37 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 37 R C 2.130 178.359 176.300 -0.117 0.000 1.127 37 R CA 1.544 57.345 56.100 -0.498 0.000 0.968 37 R CB -0.016 29.949 30.300 -0.558 0.000 0.861 37 R HN 0.047 nan 8.270 nan 0.000 0.440 38 Q N 0.064 119.808 119.800 -0.093 0.000 2.119 38 Q HA 0.003 4.342 4.340 -0.001 0.000 0.201 38 Q C 1.785 177.768 176.000 -0.029 0.000 0.972 38 Q CA 1.834 57.616 55.803 -0.035 0.000 0.847 38 Q CB -0.132 28.587 28.738 -0.032 0.000 0.903 38 Q HN 0.445 nan 8.270 nan 0.000 0.433 39 A N -0.126 122.671 122.820 -0.038 0.000 1.933 39 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 39 A C 2.026 179.603 177.584 -0.012 0.000 1.175 39 A CA 1.342 53.365 52.037 -0.023 0.000 0.628 39 A CB -0.633 18.356 19.000 -0.019 0.000 0.814 39 A HN 0.434 nan 8.150 nan 0.000 0.444 40 I N -0.319 120.255 120.570 0.006 0.000 2.202 40 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 40 I C 2.371 178.473 176.117 -0.024 0.000 1.091 40 I CA 1.045 62.371 61.300 0.043 0.000 1.368 40 I CB -0.333 37.781 38.000 0.189 0.000 1.058 40 I HN 0.275 nan 8.210 nan 0.000 0.410 41 L N 0.231 121.439 121.223 -0.025 0.000 2.046 41 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 41 L C 2.137 178.949 176.870 -0.097 0.000 1.077 41 L CA 1.379 56.162 54.840 -0.096 0.000 0.747 41 L CB -0.767 41.263 42.059 -0.049 0.000 0.896 41 L HN 0.251 nan 8.230 nan 0.000 0.432 42 D N 0.224 120.587 120.400 -0.061 0.000 2.117 42 D HA -0.149 4.491 4.640 -0.001 0.000 0.197 42 D C 2.225 178.486 176.300 -0.065 0.000 0.987 42 D CA 1.435 55.399 54.000 -0.059 0.000 0.829 42 D CB -0.076 40.700 40.800 -0.039 0.000 0.961 42 D HN 0.294 nan 8.370 nan 0.000 0.460 43 A N 0.970 123.757 122.820 -0.056 0.000 1.902 43 A HA 0.134 4.454 4.320 -0.001 0.000 0.217 43 A C 1.598 179.134 177.584 -0.080 0.000 1.181 43 A CA 1.347 53.353 52.037 -0.053 0.000 0.623 43 A CB -0.808 18.173 19.000 -0.031 0.000 0.818 43 A HN 0.272 nan 8.150 nan 0.000 0.443 47 L N 1.349 122.535 121.223 -0.062 0.000 2.043 47 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 47 L C 2.266 179.109 176.870 -0.046 0.000 1.075 47 L CA 1.912 56.720 54.840 -0.053 0.000 0.752 47 L CB -0.404 41.617 42.059 -0.062 0.000 0.891 47 L HN 0.223 nan 8.230 nan 0.000 0.432 48 I N -1.273 119.262 120.570 -0.059 0.000 2.353 48 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 48 I C 2.316 178.432 176.117 -0.002 0.000 1.119 48 I CA 0.742 62.025 61.300 -0.028 0.000 1.417 48 I CB -0.051 37.922 38.000 -0.046 0.000 1.078 48 I HN 0.005 nan 8.210 nan 0.000 0.421 49 V N 0.467 120.367 119.914 -0.024 0.000 2.548 49 V HA -0.191 3.928 4.120 -0.001 0.000 0.249 49 V C 2.467 178.545 176.094 -0.025 0.000 1.055 49 V CA 1.667 63.952 62.300 -0.025 0.000 1.065 49 V CB -0.573 31.216 31.823 -0.057 0.000 0.681 49 V HN 0.336 nan 8.190 nan 0.000 0.462 50 R N -0.519 119.964 120.500 -0.028 0.000 2.064 50 R HA 0.015 4.355 4.340 -0.001 0.000 0.221 50 R C 1.230 177.520 176.300 -0.017 0.000 1.136 50 R CA 1.273 57.357 56.100 -0.025 0.000 0.980 50 R CB 0.127 30.411 30.300 -0.028 0.000 0.876 50 R HN 0.423 nan 8.270 nan 0.000 0.437 51 D N -0.994 119.397 120.400 -0.014 0.000 2.503 51 D HA 0.202 4.842 4.640 -0.001 0.000 0.218 51 D C 0.294 176.595 176.300 0.001 0.000 1.183 51 D CA 0.599 54.594 54.000 -0.008 0.000 0.827 51 D CB 1.373 42.166 40.800 -0.012 0.000 1.034 51 D HN 0.359 nan 8.370 nan 0.000 0.510 52 G N 0.792 109.598 108.800 0.010 0.000 2.782 52 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.228 52 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.228 52 G C 0.662 175.579 174.900 0.028 0.000 1.372 52 G CA -0.214 44.904 45.100 0.031 0.000 0.862 52 G HN 0.175 nan 8.290 nan 0.000 0.547 53 V N 0.456 120.400 119.914 0.050 0.000 2.951 53 V HA 0.043 4.162 4.120 -0.001 0.000 0.255 53 V C 2.680 178.784 176.094 0.016 0.000 1.088 53 V CA 2.530 64.861 62.300 0.051 0.000 1.109 53 V CB -0.475 31.417 31.823 0.115 0.000 0.724 53 V HN 0.667 nan 8.190 nan 0.000 0.471 54 R N 0.502 121.010 120.500 0.014 0.000 2.193 54 R HA 0.009 4.348 4.340 -0.001 0.000 0.229 54 R C 2.129 178.424 176.300 -0.009 0.000 1.110 54 R CA 1.247 57.349 56.100 0.004 0.000 0.988 54 R CB -0.424 29.880 30.300 0.007 0.000 0.871 54 R HN 0.561 nan 8.270 nan 0.000 0.458 55 A N 0.605 123.416 122.820 -0.014 0.000 2.208 55 A HA 0.052 4.372 4.320 -0.001 0.000 0.209 55 A C 0.779 178.337 177.584 -0.043 0.000 1.161 55 A CA 0.220 52.243 52.037 -0.023 0.000 0.782 55 A CB 0.405 19.392 19.000 -0.022 0.000 0.816 55 A HN 0.032 nan 8.150 nan 0.000 0.477 56 V N 2.989 122.868 119.914 -0.059 0.000 2.276 56 V HA 0.218 4.338 4.120 -0.001 0.000 0.249 56 V C 0.140 176.168 176.094 -0.109 0.000 1.160 56 V CA -0.056 62.182 62.300 -0.102 0.000 1.042 56 V CB -0.704 31.039 31.823 -0.134 0.000 1.224 56 V HN 0.376 nan 8.190 nan 0.000 0.496 57 R N 1.803 122.248 120.500 -0.091 0.000 2.803 57 R HA 0.456 4.795 4.340 -0.001 0.000 0.276 57 R C 0.850 177.110 176.300 -0.066 0.000 0.978 57 R CA -0.876 55.178 56.100 -0.076 0.000 0.939 57 R CB 1.452 31.747 30.300 -0.008 0.000 1.179 57 R HN 0.532 nan 8.270 nan 0.000 0.472 58 H N 1.477 120.554 119.070 0.011 0.000 2.353 58 H HA -0.099 4.457 4.556 -0.001 0.000 0.298 58 H C 1.625 176.971 175.328 0.029 0.000 1.103 58 H CA 1.891 57.956 56.048 0.029 0.000 1.293 58 H CB 0.433 30.224 29.762 0.047 0.000 1.372 58 H HN 0.320 nan 8.280 nan 0.000 0.501 59 R N 0.123 120.706 120.500 0.139 0.000 2.090 59 R HA 0.020 4.360 4.340 -0.001 0.000 0.228 59 R C 2.586 178.916 176.300 0.049 0.000 1.110 59 R CA 0.816 56.966 56.100 0.083 0.000 0.973 59 R CB -0.062 30.276 30.300 0.063 0.000 0.869 59 R HN 0.199 nan 8.270 nan 0.000 0.440 60 A N 0.619 123.457 122.820 0.030 0.000 1.898 60 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 60 A C 2.283 179.869 177.584 0.003 0.000 1.181 60 A CA 1.265 53.307 52.037 0.008 0.000 0.620 60 A CB -0.429 18.567 19.000 -0.008 0.000 0.819 60 A HN 0.100 nan 8.150 nan 0.000 0.442 61 V N -0.147 119.768 119.914 0.001 0.000 2.307 61 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 61 V C 3.064 179.176 176.094 0.032 0.000 1.045 61 V CA 1.837 64.133 62.300 -0.006 0.000 1.024 61 V CB -1.312 30.490 31.823 -0.034 0.000 0.651 61 V HN 0.610 nan 8.190 nan 0.000 0.449 62 A N 0.341 123.200 122.820 0.066 0.000 1.865 62 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 62 A C 2.440 180.051 177.584 0.044 0.000 1.191 62 A CA 2.414 54.495 52.037 0.074 0.000 0.623 62 A CB -1.026 18.028 19.000 0.089 0.000 0.826 62 A HN 0.605 nan 8.150 nan 0.000 0.444 63 A N -0.683 122.157 122.820 0.034 0.000 2.024 63 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 63 A C 1.948 179.539 177.584 0.013 0.000 1.164 63 A CA 2.238 54.287 52.037 0.021 0.000 0.643 63 A CB -0.386 18.624 19.000 0.016 0.000 0.806 63 A HN 0.630 nan 8.150 nan 0.000 0.451 64 E N -0.695 119.510 120.200 0.009 0.000 2.340 64 E HA 0.272 4.622 4.350 -0.001 0.000 0.194 64 E C 1.461 178.060 176.600 -0.001 0.000 0.996 64 E CA 0.913 57.312 56.400 -0.002 0.000 0.869 64 E CB -0.145 29.546 29.700 -0.014 0.000 0.835 64 E HN 0.407 nan 8.360 nan 0.000 0.493 65 A N -0.217 122.609 122.820 0.010 0.000 2.308 65 A HA 0.385 4.705 4.320 -0.001 0.000 0.217 65 A C 1.089 178.684 177.584 0.019 0.000 1.216 65 A CA 0.808 52.852 52.037 0.012 0.000 0.864 65 A CB -0.587 18.427 19.000 0.022 0.000 0.902 65 A HN 0.339 nan 8.150 nan 0.000 0.499 66 Q N -1.034 118.778 119.800 0.020 0.000 2.439 66 Q HA -0.020 4.320 4.340 -0.001 0.000 0.325 66 Q C 0.294 176.311 176.000 0.030 0.000 1.372 66 Q CA 1.302 57.117 55.803 0.021 0.000 0.909 66 Q CB -3.136 25.610 28.738 0.012 0.000 1.167 66 Q HN 2.105 nan 8.270 nan 0.000 0.418 67 V N -3.708 116.233 119.914 0.045 0.000 3.046 67 V HA 0.997 5.117 4.120 -0.001 0.000 0.316 67 V C -2.456 173.673 176.094 0.059 0.000 1.104 67 V CA -2.586 59.748 62.300 0.058 0.000 1.006 67 V CB 2.212 34.089 31.823 0.090 0.000 1.058 67 V HN 0.329 nan 8.190 nan 0.000 0.440 68 P HA 0.148 nan 4.420 nan 0.000 0.267 68 P C 0.655 177.993 177.300 0.063 0.000 1.200 68 P CA -0.222 62.902 63.100 0.041 0.000 0.772 68 P CB 0.570 32.281 31.700 0.017 0.000 0.855 69 L N 3.407 124.661 121.223 0.053 0.000 2.013 69 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 69 L C 1.993 178.899 176.870 0.059 0.000 1.073 69 L CA 2.563 57.443 54.840 0.065 0.000 0.753 69 L CB -1.625 40.459 42.059 0.042 0.000 0.890 69 L HN 0.439 nan 8.230 nan 0.000 0.432 70 S N -0.853 114.863 115.700 0.027 0.000 2.500 70 S HA -0.069 4.400 4.470 -0.001 0.000 0.239 70 S C 1.966 176.593 174.600 0.045 0.000 0.989 70 S CA 0.701 58.909 58.200 0.013 0.000 0.951 70 S CB -0.887 62.307 63.200 -0.011 0.000 0.759 70 S HN 0.545 nan 8.310 nan 0.000 0.523 71 A N 2.113 124.980 122.820 0.079 0.000 2.016 71 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 71 A C 2.467 180.228 177.584 0.294 0.000 1.162 71 A CA 1.527 53.642 52.037 0.130 0.000 0.662 71 A CB -1.232 17.869 19.000 0.169 0.000 0.812 71 A HN 0.720 nan 8.150 nan 0.000 0.450 72 T N -2.306 112.429 114.554 0.302 0.000 2.896 72 T HA -0.130 4.220 4.350 -0.001 0.000 0.263 72 T C 1.810 176.776 174.700 0.443 0.000 1.050 72 T CA 1.923 64.299 62.100 0.459 0.000 1.140 72 T CB -1.188 67.957 68.868 0.462 0.000 0.877 72 T HN 0.520 nan 8.240 nan 0.000 0.457 73 T N -1.739 112.932 114.554 0.196 0.000 3.118 73 T HA 0.046 4.396 4.350 -0.001 0.000 0.260 73 T C 1.584 176.318 174.700 0.057 0.000 1.139 73 T CA 0.316 62.460 62.100 0.074 0.000 1.085 73 T CB -0.706 68.093 68.868 -0.114 0.000 0.934 73 T HN 0.469 nan 8.240 nan 0.000 0.518 74 Y N 1.026 121.262 120.300 -0.107 0.000 2.206 74 Y HA 0.067 4.617 4.550 -0.001 0.000 0.292 74 Y C 1.770 177.443 175.900 -0.378 0.000 1.123 74 Y CA 0.683 58.603 58.100 -0.299 0.000 1.142 74 Y CB -0.207 37.954 38.460 -0.497 0.000 1.006 74 Y HN 0.184 nan 8.280 nan 0.000 0.518 75 Y N -1.421 118.803 120.300 -0.127 0.000 2.420 75 Y HA 0.087 4.636 4.550 -0.001 0.000 0.292 75 Y C -0.223 175.151 175.900 -0.876 0.000 1.119 75 Y CA 0.572 58.325 58.100 -0.578 0.000 1.229 75 Y CB 0.011 38.013 38.460 -0.764 0.000 1.026 75 Y HN -0.025 nan 8.280 nan 0.000 0.554 76 F N -2.028 118.028 119.950 0.177 0.000 3.228 76 F HA 0.428 4.955 4.527 -0.001 0.000 0.390 76 F C 0.704 176.598 175.800 0.156 0.000 1.235 76 F CA -1.195 56.886 58.000 0.134 0.000 1.236 76 F CB -0.147 38.939 39.000 0.143 0.000 1.855 76 F HN -0.273 nan 8.300 nan 0.000 0.647 77 K N 0.131 120.647 120.400 0.193 0.000 2.089 77 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 77 K C 0.538 177.275 176.600 0.229 0.000 1.048 77 K CA 2.274 58.637 56.287 0.127 0.000 0.926 77 K CB -0.407 32.115 32.500 0.037 0.000 0.714 77 K HN 0.587 nan 8.250 nan 0.000 0.448 78 D N -1.334 119.216 120.400 0.249 0.000 2.225 78 D HA 0.266 4.906 4.640 -0.001 0.000 0.248 78 D C 0.766 177.196 176.300 0.217 0.000 1.096 78 D CA -0.668 53.467 54.000 0.225 0.000 0.863 78 D CB 1.208 42.095 40.800 0.145 0.000 1.156 78 D HN 0.069 nan 8.370 nan 0.000 0.450 79 I N 3.101 123.760 120.570 0.149 0.000 2.315 79 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 79 I C 1.392 177.463 176.117 -0.077 0.000 1.117 79 I CA 1.312 62.544 61.300 -0.113 0.000 1.404 79 I CB -0.036 37.827 38.000 -0.228 0.000 1.071 79 I HN 0.439 nan 8.210 nan 0.000 0.419 80 D N 0.497 120.899 120.400 0.002 0.000 2.123 80 D HA -0.232 4.408 4.640 -0.001 0.000 0.196 80 D C 1.794 178.109 176.300 0.025 0.000 0.992 80 D CA 1.477 55.489 54.000 0.019 0.000 0.833 80 D CB -0.293 40.536 40.800 0.048 0.000 0.954 80 D HN 0.400 nan 8.370 nan 0.000 0.455 81 D N 0.168 120.604 120.400 0.060 0.000 2.106 81 D HA -0.159 4.481 4.640 -0.001 0.000 0.191 81 D C 2.151 178.441 176.300 -0.017 0.000 0.997 81 D CA 0.494 54.556 54.000 0.104 0.000 0.834 81 D CB -0.284 40.647 40.800 0.219 0.000 0.956 81 D HN 0.145 nan 8.370 nan 0.000 0.448 82 L N 0.303 121.389 121.223 -0.229 0.000 2.046 82 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 82 L C 2.240 178.836 176.870 -0.456 0.000 1.077 82 L CA 1.455 55.839 54.840 -0.760 0.000 0.747 82 L CB -0.533 41.043 42.059 -0.806 0.000 0.896 82 L HN 0.112 nan 8.230 nan 0.000 0.432 83 I N -0.860 119.546 120.570 -0.274 0.000 2.179 83 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 83 I C 2.291 178.349 176.117 -0.099 0.000 1.088 83 I CA 1.693 62.851 61.300 -0.236 0.000 1.357 83 I CB -0.644 37.304 38.000 -0.087 0.000 1.051 83 I HN 0.291 nan 8.210 nan 0.000 0.409 84 T N 0.218 114.797 114.554 0.041 0.000 2.665 84 T HA -0.228 4.122 4.350 -0.001 0.000 0.268 84 T C 1.496 176.259 174.700 0.106 0.000 1.035 84 T CA 1.897 64.089 62.100 0.152 0.000 1.151 84 T CB -0.298 68.645 68.868 0.126 0.000 0.862 84 T HN 0.305 nan 8.240 nan 0.000 0.438 85 D N 0.311 120.716 120.400 0.009 0.000 2.149 85 D HA -0.021 4.619 4.640 -0.001 0.000 0.201 85 D C 2.401 178.670 176.300 -0.052 0.000 0.972 85 D CA 1.000 55.009 54.000 0.014 0.000 0.835 85 D CB -0.618 40.223 40.800 0.069 0.000 0.966 85 D HN 0.315 nan 8.370 nan 0.000 0.476 86 T N 0.237 114.680 114.554 -0.185 0.000 2.622 86 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 86 T C 1.902 176.496 174.700 -0.177 0.000 1.047 86 T CA 0.987 62.934 62.100 -0.254 0.000 1.159 86 T CB -0.651 67.949 68.868 -0.447 0.000 0.863 86 T HN 0.183 nan 8.240 nan 0.000 0.422 87 F N 1.352 121.284 119.950 -0.030 0.000 2.216 87 F HA -0.037 4.489 4.527 -0.001 0.000 0.300 87 F C 2.732 178.423 175.800 -0.181 0.000 1.085 87 F CA 0.383 58.350 58.000 -0.054 0.000 1.326 87 F CB -0.389 38.706 39.000 0.159 0.000 1.027 87 F HN 0.146 nan 8.300 nan 0.000 0.497 88 A N 0.293 123.165 122.820 0.086 0.000 1.883 88 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 88 A C 2.115 179.665 177.584 -0.056 0.000 1.186 88 A CA 1.418 53.451 52.037 -0.007 0.000 0.624 88 A CB -0.963 18.058 19.000 0.034 0.000 0.822 88 A HN 0.301 nan 8.150 nan 0.000 0.444 89 L N -0.404 120.800 121.223 -0.032 0.000 1.989 89 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 89 L C 2.878 179.718 176.870 -0.050 0.000 1.071 89 L CA 2.747 57.565 54.840 -0.036 0.000 0.749 89 L CB -1.744 40.296 42.059 -0.031 0.000 0.890 89 L HN 0.520 nan 8.230 nan 0.000 0.431 90 F N -1.044 118.883 119.950 -0.038 0.000 2.043 90 F HA -0.251 4.275 4.527 -0.001 0.000 0.297 90 F C 2.683 178.397 175.800 -0.143 0.000 1.118 90 F CA 2.588 60.575 58.000 -0.020 0.000 1.202 90 F CB -1.502 37.563 39.000 0.108 0.000 0.965 90 F HN 0.030 nan 8.300 nan 0.000 0.482 91 V N -0.486 119.229 119.914 -0.332 0.000 2.282 91 V HA -0.307 3.812 4.120 -0.001 0.000 0.249 91 V C 2.399 178.306 176.094 -0.311 0.000 1.057 91 V CA 2.454 64.454 62.300 -0.500 0.000 1.032 91 V CB -0.747 30.684 31.823 -0.654 0.000 0.645 91 V HN 0.732 nan 8.190 nan 0.000 0.447 92 E N -0.371 119.721 120.200 -0.180 0.000 2.110 92 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 92 E C 2.521 179.072 176.600 -0.082 0.000 0.988 92 E CA 1.617 57.953 56.400 -0.107 0.000 0.804 92 E CB -0.040 29.625 29.700 -0.059 0.000 0.745 92 E HN 0.631 nan 8.360 nan 0.000 0.458 93 R N 1.786 122.242 120.500 -0.072 0.000 2.088 93 R HA -0.202 4.138 4.340 -0.001 0.000 0.232 93 R C 1.837 178.095 176.300 -0.071 0.000 1.136 93 R CA 1.994 58.063 56.100 -0.051 0.000 0.926 93 R CB -2.093 28.203 30.300 -0.007 0.000 0.837 93 R HN 0.311 nan 8.270 nan 0.000 0.429 94 N N 1.060 119.708 118.700 -0.085 0.000 2.223 94 N HA -0.054 4.685 4.740 -0.001 0.000 0.185 94 N C 1.927 177.426 175.510 -0.017 0.000 1.016 94 N CA 2.088 55.104 53.050 -0.057 0.000 0.863 94 N CB -0.427 38.045 38.487 -0.025 0.000 0.983 94 N HN 0.567 nan 8.380 nan 0.000 0.429 95 A N 0.948 123.724 122.820 -0.074 0.000 1.851 95 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 95 A C 2.190 179.806 177.584 0.053 0.000 1.195 95 A CA 1.732 53.772 52.037 0.006 0.000 0.622 95 A CB -0.808 18.172 19.000 -0.035 0.000 0.831 95 A HN 0.538 nan 8.150 nan 0.000 0.444 96 E N -0.414 119.797 120.200 0.018 0.000 2.051 96 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 96 E C 2.381 179.010 176.600 0.049 0.000 0.991 96 E CA 0.882 57.301 56.400 0.033 0.000 0.799 96 E CB -0.361 29.344 29.700 0.008 0.000 0.748 96 E HN 0.599 nan 8.360 nan 0.000 0.449 97 A N 1.452 124.283 122.820 0.017 0.000 1.896 97 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 97 A C 2.191 179.841 177.584 0.111 0.000 1.206 97 A CA 1.658 53.709 52.037 0.023 0.000 0.647 97 A CB -0.771 18.198 19.000 -0.051 0.000 0.828 97 A HN 0.245 nan 8.150 nan 0.000 0.455 98 L N -0.346 120.964 121.223 0.145 0.000 2.056 98 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 98 L C 2.670 179.725 176.870 0.309 0.000 1.078 98 L CA 2.532 57.508 54.840 0.227 0.000 0.749 98 L CB -0.945 41.274 42.059 0.266 0.000 0.901 98 L HN 0.401 nan 8.230 nan 0.000 0.433 99 S N -0.842 115.010 115.700 0.253 0.000 2.359 99 S HA -0.202 4.267 4.470 -0.001 0.000 0.224 99 S C 2.145 176.865 174.600 0.201 0.000 1.035 99 S CA 1.365 59.713 58.200 0.247 0.000 1.018 99 S CB -0.437 62.853 63.200 0.149 0.000 0.876 99 S HN 0.624 nan 8.310 nan 0.000 0.448 100 A N 0.433 123.339 122.820 0.143 0.000 1.972 100 A HA 0.012 4.332 4.320 -0.001 0.000 0.219 100 A C 1.953 179.599 177.584 0.102 0.000 1.169 100 A CA 1.557 53.655 52.037 0.102 0.000 0.635 100 A CB -0.972 18.072 19.000 0.073 0.000 0.810 100 A HN 0.706 nan 8.150 nan 0.000 0.446 101 F N -0.898 119.044 119.950 -0.013 0.000 2.102 101 F HA -0.150 4.376 4.527 -0.001 0.000 0.298 101 F C 1.932 177.665 175.800 -0.112 0.000 1.105 101 F CA 1.454 59.389 58.000 -0.109 0.000 1.239 101 F CB -0.595 38.271 39.000 -0.223 0.000 0.991 101 F HN 0.391 nan 8.300 nan 0.000 0.474 102 W N -0.085 121.046 121.300 -0.282 0.000 2.378 102 W HA -0.122 4.537 4.660 -0.001 0.000 0.313 102 W C 3.091 179.457 176.519 -0.254 0.000 1.197 102 W CA 1.314 58.437 57.345 -0.371 0.000 1.304 102 W CB -1.002 28.413 29.460 -0.075 0.000 1.148 102 W HN -0.039 nan 8.180 nan 0.000 0.494 103 S N 0.076 115.853 115.700 0.128 0.000 2.387 103 S HA -0.242 4.227 4.470 -0.001 0.000 0.230 103 S C 2.025 176.626 174.600 0.001 0.000 1.035 103 S CA 2.005 60.245 58.200 0.066 0.000 1.014 103 S CB -0.697 62.539 63.200 0.060 0.000 0.836 103 S HN 0.287 nan 8.310 nan 0.000 0.466 104 S N -0.517 115.146 115.700 -0.062 0.000 2.496 104 S HA 0.131 4.601 4.470 -0.001 0.000 0.224 104 S C 1.448 175.976 174.600 -0.121 0.000 0.996 104 S CA 0.599 58.755 58.200 -0.074 0.000 0.927 104 S CB 0.204 63.373 63.200 -0.052 0.000 0.774 104 S HN 0.289 nan 8.310 nan 0.000 0.524 105 V N 1.311 121.086 119.914 -0.232 0.000 3.647 105 V HA 0.232 4.351 4.120 -0.001 0.000 0.279 105 V C 2.154 178.224 176.094 -0.040 0.000 1.314 105 V CA 0.778 62.957 62.300 -0.201 0.000 1.125 105 V CB 0.144 31.669 31.823 -0.497 0.000 0.907 105 V HN 0.508 nan 8.190 nan 0.000 0.434 106 E N 0.893 121.097 120.200 0.008 0.000 2.077 106 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 106 E C 2.144 178.769 176.600 0.042 0.000 0.989 106 E CA 1.807 58.247 56.400 0.066 0.000 0.800 106 E CB -0.582 29.167 29.700 0.082 0.000 0.746 106 E HN 0.496 nan 8.360 nan 0.000 0.452 107 G N 0.686 109.499 108.800 0.021 0.000 2.480 107 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.216 107 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.216 107 G C 1.266 176.174 174.900 0.013 0.000 1.200 107 G CA 1.083 46.192 45.100 0.015 0.000 0.782 107 G HN 0.290 nan 8.290 nan 0.000 0.554 108 D N 0.181 120.589 120.400 0.013 0.000 2.172 108 D HA -0.137 4.502 4.640 -0.001 0.000 0.196 108 D C 2.339 178.653 176.300 0.023 0.000 0.999 108 D CA 0.976 54.987 54.000 0.019 0.000 0.856 108 D CB -0.348 40.466 40.800 0.024 0.000 0.934 108 D HN 0.302 nan 8.370 nan 0.000 0.453 109 L N 0.706 121.948 121.223 0.032 0.000 2.109 109 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 109 L C 2.002 178.850 176.870 -0.037 0.000 1.086 109 L CA 1.429 56.281 54.840 0.020 0.000 0.760 109 L CB -0.413 41.680 42.059 0.056 0.000 0.910 109 L HN -0.172 nan 8.230 nan 0.000 0.437 110 Q N 0.521 120.309 119.800 -0.021 0.000 2.030 110 Q HA -0.179 4.160 4.340 -0.001 0.000 0.204 110 Q C 1.131 177.116 176.000 -0.025 0.000 0.986 110 Q CA 1.211 56.998 55.803 -0.027 0.000 0.843 110 Q CB -0.533 28.202 28.738 -0.005 0.000 0.904 110 Q HN 0.701 nan 8.270 nan 0.000 0.420 114 A N 0.217 123.013 122.820 -0.040 0.000 1.933 114 A HA 0.164 4.484 4.320 -0.001 0.000 0.218 114 A C 2.037 179.607 177.584 -0.023 0.000 1.175 114 A CA 2.190 54.211 52.037 -0.027 0.000 0.628 114 A CB -0.799 18.189 19.000 -0.020 0.000 0.814 114 A HN 0.871 nan 8.150 nan 0.000 0.444 115 V N -0.360 119.541 119.914 -0.022 0.000 2.358 115 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 115 V C 2.453 178.535 176.094 -0.020 0.000 1.047 115 V CA 1.820 64.110 62.300 -0.017 0.000 1.035 115 V CB -0.745 31.070 31.823 -0.013 0.000 0.658 115 V HN 0.576 nan 8.190 nan 0.000 0.452 116 L N 1.037 122.243 121.223 -0.028 0.000 1.990 116 L HA -0.198 4.141 4.340 -0.001 0.000 0.213 116 L C 2.509 179.363 176.870 -0.026 0.000 1.072 116 L CA 2.619 57.441 54.840 -0.031 0.000 0.755 116 L CB -1.051 40.980 42.059 -0.046 0.000 0.889 116 L HN 0.254 nan 8.230 nan 0.000 0.432 117 A N -1.039 121.764 122.820 -0.029 0.000 1.940 117 A HA -0.276 4.043 4.320 -0.001 0.000 0.219 117 A C 1.940 179.513 177.584 -0.018 0.000 1.176 117 A CA 2.183 54.206 52.037 -0.024 0.000 0.631 117 A CB -1.039 17.946 19.000 -0.025 0.000 0.814 117 A HN 0.612 nan 8.150 nan 0.000 0.446 118 D N -0.942 119.449 120.400 -0.016 0.000 2.144 118 D HA -0.002 4.638 4.640 -0.001 0.000 0.200 118 D C 0.263 176.557 176.300 -0.011 0.000 0.978 118 D CA 1.552 55.545 54.000 -0.012 0.000 0.833 118 D CB 0.096 40.889 40.800 -0.010 0.000 0.961 118 D HN 0.449 nan 8.370 nan 0.000 0.470 119 D N -1.526 118.866 120.400 -0.012 0.000 2.364 119 D HA 0.175 4.814 4.640 -0.001 0.000 0.251 119 D C -2.152 174.141 176.300 -0.012 0.000 1.282 119 D CA -2.088 51.906 54.000 -0.010 0.000 0.927 119 D CB 1.273 42.068 40.800 -0.007 0.000 1.267 119 D HN -0.256 nan 8.370 nan 0.000 0.531 120 P HA -0.080 nan 4.420 nan 0.000 0.218 120 P C 1.408 178.702 177.300 -0.011 0.000 1.146 120 P CA 1.184 64.276 63.100 -0.015 0.000 0.820 120 P CB 0.263 31.955 31.700 -0.014 0.000 0.778 121 G N -0.563 108.232 108.800 -0.008 0.000 2.625 121 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.214 121 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.214 121 G C 1.418 176.316 174.900 -0.004 0.000 1.132 121 G CA 0.613 45.710 45.100 -0.006 0.000 0.782 121 G HN 0.354 nan 8.290 nan 0.000 0.538 122 A N 1.347 124.164 122.820 -0.006 0.000 2.169 122 A HA 0.111 4.431 4.320 -0.001 0.000 0.212 122 A C 2.346 179.928 177.584 -0.004 0.000 1.153 122 A CA 0.984 53.019 52.037 -0.004 0.000 0.756 122 A CB -0.272 18.724 19.000 -0.006 0.000 0.813 122 A HN 0.501 nan 8.150 nan 0.000 0.471 123 R N -0.430 120.065 120.500 -0.008 0.000 2.133 123 R HA -0.147 4.192 4.340 -0.001 0.000 0.247 123 R C 1.961 178.262 176.300 0.001 0.000 1.151 123 R CA 1.829 57.923 56.100 -0.008 0.000 0.971 123 R CB -1.184 29.108 30.300 -0.013 0.000 0.866 123 R HN 0.289 nan 8.270 nan 0.000 0.447 124 G N 0.372 109.174 108.800 0.004 0.000 2.422 124 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 124 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 124 G C 1.351 176.261 174.900 0.015 0.000 1.140 124 G CA 0.661 45.767 45.100 0.010 0.000 0.775 124 G HN 0.375 nan 8.290 nan 0.000 0.545 125 S N 0.372 116.079 115.700 0.013 0.000 2.395 125 S HA 0.061 4.531 4.470 -0.001 0.000 0.225 125 S C 2.283 176.896 174.600 0.021 0.000 1.027 125 S CA 0.455 58.664 58.200 0.016 0.000 0.965 125 S CB -0.150 63.057 63.200 0.012 0.000 0.812 125 S HN 0.315 nan 8.310 nan 0.000 0.482 126 L N 1.092 122.325 121.223 0.017 0.000 2.083 126 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 126 L C 2.309 179.205 176.870 0.043 0.000 1.083 126 L CA 0.773 55.627 54.840 0.023 0.000 0.752 126 L CB -0.914 41.148 42.059 0.005 0.000 0.899 126 L HN 0.176 nan 8.230 nan 0.000 0.433 127 V N -0.429 119.509 119.914 0.040 0.000 2.255 127 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 127 V C 2.620 178.750 176.094 0.061 0.000 1.051 127 V CA 1.755 64.091 62.300 0.058 0.000 1.018 127 V CB -0.519 31.332 31.823 0.046 0.000 0.641 127 V HN 0.408 nan 8.190 nan 0.000 0.445 128 E N -0.066 120.162 120.200 0.046 0.000 2.114 128 E HA -0.269 4.081 4.350 -0.001 0.000 0.199 128 E C 2.330 178.958 176.600 0.047 0.000 1.008 128 E CA 1.719 58.145 56.400 0.044 0.000 0.810 128 E CB -0.365 29.355 29.700 0.033 0.000 0.739 128 E HN 0.552 nan 8.360 nan 0.000 0.456 129 R N 0.030 120.559 120.500 0.048 0.000 2.090 129 R HA -0.009 4.331 4.340 -0.001 0.000 0.228 129 R C 2.519 178.859 176.300 0.067 0.000 1.110 129 R CA 0.805 56.935 56.100 0.051 0.000 0.973 129 R CB -0.149 30.179 30.300 0.047 0.000 0.869 129 R HN 0.123 nan 8.270 nan 0.000 0.440 130 I N 0.138 120.760 120.570 0.087 0.000 2.202 130 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 130 I C 2.211 178.373 176.117 0.075 0.000 1.091 130 I CA 0.922 62.286 61.300 0.107 0.000 1.368 130 I CB -0.218 37.890 38.000 0.179 0.000 1.058 130 I HN -0.006 nan 8.210 nan 0.000 0.410 131 V N 0.609 120.570 119.914 0.077 0.000 2.278 131 V HA -0.307 3.813 4.120 -0.001 0.000 0.251 131 V C 2.561 178.686 176.094 0.051 0.000 1.062 131 V CA 1.920 64.260 62.300 0.067 0.000 1.038 131 V CB -0.600 31.262 31.823 0.065 0.000 0.646 131 V HN 0.419 nan 8.190 nan 0.000 0.447 132 E N -0.262 119.967 120.200 0.048 0.000 2.107 132 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 132 E C 2.179 178.804 176.600 0.042 0.000 0.982 132 E CA 0.913 57.337 56.400 0.040 0.000 0.809 132 E CB -0.264 29.457 29.700 0.037 0.000 0.756 132 E HN 0.550 nan 8.360 nan 0.000 0.459 133 L N 0.179 121.432 121.223 0.050 0.000 2.093 133 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 133 L C 2.471 179.370 176.870 0.047 0.000 1.085 133 L CA 1.085 55.962 54.840 0.062 0.000 0.755 133 L CB -0.516 41.591 42.059 0.080 0.000 0.904 133 L HN 0.046 nan 8.230 nan 0.000 0.435 134 A N -0.271 122.560 122.820 0.019 0.000 1.877 134 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 134 A C 2.356 179.964 177.584 0.041 0.000 1.186 134 A CA 1.721 53.751 52.037 -0.012 0.000 0.620 134 A CB -0.830 18.160 19.000 -0.018 0.000 0.822 134 A HN 0.166 nan 8.150 nan 0.000 0.443 135 V N -0.305 119.631 119.914 0.037 0.000 2.343 135 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 135 V C 2.705 178.809 176.094 0.018 0.000 1.051 135 V CA 2.359 64.677 62.300 0.030 0.000 1.036 135 V CB -0.697 31.142 31.823 0.027 0.000 0.654 135 V HN 0.715 nan 8.190 nan 0.000 0.451 136 Q N -1.196 118.618 119.800 0.022 0.000 2.050 136 Q HA -0.265 4.074 4.340 -0.001 0.000 0.202 136 Q C 2.168 178.157 176.000 -0.018 0.000 0.980 136 Q CA 2.343 58.149 55.803 0.006 0.000 0.840 136 Q CB -0.357 28.394 28.738 0.022 0.000 0.898 136 Q HN 0.773 nan 8.270 nan 0.000 0.424 137 Y N -0.072 120.133 120.300 -0.158 0.000 2.114 137 Y HA -0.308 4.241 4.550 -0.001 0.000 0.282 137 Y C 1.874 177.641 175.900 -0.222 0.000 1.165 137 Y CA 1.882 59.810 58.100 -0.285 0.000 1.148 137 Y CB -0.295 37.866 38.460 -0.497 0.000 0.972 137 Y HN -0.040 nan 8.280 nan 0.000 0.504 138 V N 0.515 120.381 119.914 -0.079 0.000 2.379 138 V HA -0.299 3.820 4.120 -0.001 0.000 0.245 138 V C 2.257 178.261 176.094 -0.151 0.000 1.044 138 V CA 2.183 64.407 62.300 -0.127 0.000 1.036 138 V CB -0.733 31.093 31.823 0.004 0.000 0.664 138 V HN 0.450 nan 8.190 nan 0.000 0.453 139 Q N -0.438 119.302 119.800 -0.100 0.000 2.084 139 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 139 Q C 2.387 178.318 176.000 -0.113 0.000 0.978 139 Q CA 1.775 57.528 55.803 -0.085 0.000 0.844 139 Q CB -0.292 28.414 28.738 -0.053 0.000 0.898 139 Q HN 0.536 nan 8.270 nan 0.000 0.426 140 V N 1.175 120.997 119.914 -0.152 0.000 2.287 140 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 140 V C 2.320 178.299 176.094 -0.192 0.000 1.053 140 V CA 1.739 63.940 62.300 -0.164 0.000 1.027 140 V CB -0.535 31.173 31.823 -0.193 0.000 0.646 140 V HN 0.402 nan 8.190 nan 0.000 0.447 141 Q N -0.673 118.954 119.800 -0.288 0.000 2.124 141 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 141 Q C 2.277 178.194 176.000 -0.139 0.000 0.977 141 Q CA 1.523 57.168 55.803 -0.262 0.000 0.850 141 Q CB -0.266 28.247 28.738 -0.376 0.000 0.901 141 Q HN 0.554 nan 8.270 nan 0.000 0.429 142 L N -0.086 121.063 121.223 -0.123 0.000 2.023 142 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 142 L C 2.351 179.182 176.870 -0.066 0.000 1.073 142 L CA 1.446 56.237 54.840 -0.081 0.000 0.745 142 L CB -0.542 41.474 42.059 -0.072 0.000 0.900 142 L HN 0.156 nan 8.230 nan 0.000 0.435 143 T N -1.301 113.213 114.554 -0.067 0.000 2.985 143 T HA -0.044 4.306 4.350 -0.001 0.000 0.266 143 T C 1.411 176.084 174.700 -0.045 0.000 1.076 143 T CA 0.906 62.975 62.100 -0.051 0.000 1.135 143 T CB 0.069 68.908 68.868 -0.048 0.000 0.890 143 T HN 0.307 nan 8.240 nan 0.000 0.480 144 E N 0.699 120.868 120.200 -0.052 0.000 2.414 144 E HA 0.198 4.548 4.350 -0.001 0.000 0.208 144 E C 1.346 177.942 176.600 -0.007 0.000 0.820 144 E CA 0.124 56.503 56.400 -0.034 0.000 1.143 144 E CB 0.322 29.997 29.700 -0.043 0.000 1.150 144 E HN 0.269 nan 8.360 nan 0.000 0.540 145 R N 1.225 121.722 120.500 -0.006 0.000 2.694 145 R HA 0.301 4.641 4.340 -0.001 0.000 0.334 145 R C 1.693 178.034 176.300 0.069 0.000 1.143 145 R CA -0.149 56.010 56.100 0.098 0.000 1.073 145 R CB 0.367 30.693 30.300 0.043 0.000 1.366 145 R HN -0.044 nan 8.270 nan 0.000 0.577 146 R N 1.101 121.600 120.500 -0.002 0.000 2.139 146 R HA -0.192 4.147 4.340 -0.001 0.000 0.243 146 R C 0.827 177.105 176.300 -0.036 0.000 1.145 146 R CA 1.725 57.810 56.100 -0.025 0.000 0.976 146 R CB 0.297 30.573 30.300 -0.040 0.000 0.866 146 R HN 0.112 nan 8.270 nan 0.000 0.449 147 E N -0.823 119.325 120.200 -0.086 0.000 2.152 147 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 147 E C 1.817 178.307 176.600 -0.183 0.000 0.983 147 E CA 1.152 57.458 56.400 -0.156 0.000 0.818 147 E CB -0.247 29.314 29.700 -0.233 0.000 0.758 147 E HN 0.517 nan 8.360 nan 0.000 0.467 148 H N 0.314 119.377 119.070 -0.012 0.000 2.321 148 H HA -0.029 4.527 4.556 -0.001 0.000 0.300 148 H C 2.251 177.591 175.328 0.021 0.000 1.087 148 H CA 1.155 57.203 56.048 0.000 0.000 1.319 148 H CB -0.407 29.343 29.762 -0.020 0.000 1.379 148 H HN 0.148 nan 8.280 nan 0.000 0.501 149 L N 0.460 121.753 121.223 0.116 0.000 2.043 149 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 149 L C 2.751 179.672 176.870 0.085 0.000 1.075 149 L CA 1.062 55.951 54.840 0.082 0.000 0.752 149 L CB -0.519 41.558 42.059 0.030 0.000 0.891 149 L HN 0.160 nan 8.230 nan 0.000 0.432 150 L N -0.792 120.462 121.223 0.051 0.000 2.072 150 L HA -0.142 4.198 4.340 -0.001 0.000 0.205 150 L C 2.835 179.768 176.870 0.104 0.000 1.079 150 L CA 0.989 55.861 54.840 0.053 0.000 0.752 150 L CB -0.569 41.496 42.059 0.010 0.000 0.906 150 L HN 0.229 nan 8.230 nan 0.000 0.436 151 A N -0.342 122.543 122.820 0.109 0.000 1.933 151 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 151 A C 2.225 179.970 177.584 0.268 0.000 1.175 151 A CA 1.803 53.961 52.037 0.202 0.000 0.628 151 A CB -0.455 18.627 19.000 0.136 0.000 0.814 151 A HN 0.477 nan 8.150 nan 0.000 0.444 152 E N -0.784 119.541 120.200 0.208 0.000 2.077 152 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 152 E C 2.086 178.824 176.600 0.231 0.000 0.989 152 E CA 1.231 57.774 56.400 0.239 0.000 0.800 152 E CB -0.081 29.755 29.700 0.226 0.000 0.746 152 E HN 0.534 nan 8.360 nan 0.000 0.452 153 Q N -0.070 119.839 119.800 0.181 0.000 2.079 153 Q HA -0.077 4.263 4.340 -0.001 0.000 0.200 153 Q C 2.115 178.179 176.000 0.108 0.000 0.974 153 Q CA 1.374 57.270 55.803 0.155 0.000 0.840 153 Q CB -0.433 28.411 28.738 0.178 0.000 0.898 153 Q HN 0.368 nan 8.270 nan 0.000 0.430 154 A N 0.247 123.156 122.820 0.149 0.000 1.972 154 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 154 A C 1.904 179.421 177.584 -0.110 0.000 1.169 154 A CA 1.073 53.202 52.037 0.153 0.000 0.635 154 A CB -0.716 18.486 19.000 0.337 0.000 0.810 154 A HN 0.341 nan 8.150 nan 0.000 0.446 155 F N 0.837 120.544 119.950 -0.406 0.000 2.102 155 F HA -0.137 4.390 4.527 -0.001 0.000 0.298 155 F C 2.339 177.860 175.800 -0.465 0.000 1.105 155 F CA 1.731 59.176 58.000 -0.924 0.000 1.239 155 F CB -0.364 38.352 39.000 -0.472 0.000 0.991 155 F HN 0.129 nan 8.300 nan 0.000 0.474 156 R N -0.067 120.251 120.500 -0.303 0.000 2.083 156 R HA -0.237 4.103 4.340 -0.001 0.000 0.237 156 R C 2.351 178.469 176.300 -0.303 0.000 1.137 156 R CA 1.802 57.707 56.100 -0.325 0.000 0.951 156 R CB -0.815 29.424 30.300 -0.103 0.000 0.851 156 R HN 0.476 nan 8.270 nan 0.000 0.434 157 Q N 0.578 120.261 119.800 -0.195 0.000 2.096 157 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 157 Q C 1.493 177.389 176.000 -0.174 0.000 0.982 157 Q CA 1.531 57.254 55.803 -0.132 0.000 0.850 157 Q CB 0.181 28.892 28.738 -0.044 0.000 0.901 157 Q HN 0.148 nan 8.270 nan 0.000 0.422 158 E N -0.247 119.795 120.200 -0.263 0.000 2.250 158 E HA 0.040 4.390 4.350 -0.001 0.000 0.192 158 E C 1.624 178.065 176.600 -0.264 0.000 0.986 158 E CA 0.856 57.138 56.400 -0.196 0.000 0.849 158 E CB -0.103 29.534 29.700 -0.105 0.000 0.797 158 E HN 0.452 nan 8.360 nan 0.000 0.482 159 A N 0.712 123.241 122.820 -0.485 0.000 2.178 159 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 159 A C 2.134 179.562 177.584 -0.260 0.000 1.157 159 A CA 0.581 52.344 52.037 -0.456 0.000 0.689 159 A CB -0.615 17.905 19.000 -0.800 0.000 0.787 159 A HN 0.213 nan 8.150 nan 0.000 0.465 160 L N -1.347 119.750 121.223 -0.210 0.000 2.127 160 L HA -0.188 4.152 4.340 -0.001 0.000 0.211 160 L C 1.744 178.559 176.870 -0.092 0.000 1.089 160 L CA 1.388 56.147 54.840 -0.134 0.000 0.757 160 L CB -0.306 41.688 42.059 -0.109 0.000 0.899 160 L HN 0.596 nan 8.230 nan 0.000 0.434 161 L N -5.300 115.875 121.223 -0.081 0.000 3.174 161 L HA 0.344 4.684 4.340 -0.001 0.000 0.283 161 L C 0.393 177.245 176.870 -0.029 0.000 1.187 161 L CA -0.089 54.723 54.840 -0.046 0.000 1.018 161 L CB -0.444 41.595 42.059 -0.033 0.000 1.433 161 L HN -0.089 nan 8.230 nan 0.000 0.593 162 N N 3.068 121.747 118.700 -0.035 0.000 2.415 162 N HA 0.261 5.000 4.740 -0.001 0.000 0.246 162 N C -1.638 173.867 175.510 -0.007 0.000 1.078 162 N CA -2.129 50.917 53.050 -0.006 0.000 0.942 162 N CB 1.449 39.944 38.487 0.014 0.000 1.140 162 N HN -0.045 nan 8.380 nan 0.000 0.501 163 P HA -0.148 nan 4.420 nan 0.000 0.218 163 P C 1.091 178.407 177.300 0.028 0.000 1.148 163 P CA 1.003 64.108 63.100 0.009 0.000 0.822 163 P CB 0.494 32.202 31.700 0.014 0.000 0.784 164 R N -0.082 120.446 120.500 0.045 0.000 2.080 164 R HA -0.079 4.261 4.340 -0.001 0.000 0.236 164 R C 2.590 178.946 176.300 0.092 0.000 1.137 164 R CA 1.204 57.346 56.100 0.071 0.000 0.943 164 R CB -1.504 28.847 30.300 0.085 0.000 0.846 164 R HN 0.317 nan 8.270 nan 0.000 0.431 165 L N 0.208 121.485 121.223 0.090 0.000 2.017 165 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 165 L C 2.794 179.693 176.870 0.048 0.000 1.073 165 L CA 1.233 56.143 54.840 0.118 0.000 0.745 165 L CB -0.542 41.521 42.059 0.008 0.000 0.894 165 L HN 0.195 nan 8.230 nan 0.000 0.432 166 R N 0.265 120.748 120.500 -0.027 0.000 2.159 166 R HA -0.299 4.041 4.340 -0.001 0.000 0.249 166 R C 2.541 178.863 176.300 0.036 0.000 1.136 166 R CA 2.567 58.647 56.100 -0.034 0.000 0.951 166 R CB -0.848 29.434 30.300 -0.031 0.000 0.876 166 R HN 0.556 nan 8.270 nan 0.000 0.440 167 E N 1.139 121.377 120.200 0.063 0.000 2.068 167 E HA -0.250 4.099 4.350 -0.001 0.000 0.207 167 E C 1.955 178.633 176.600 0.130 0.000 1.032 167 E CA 1.951 58.401 56.400 0.084 0.000 0.839 167 E CB -1.024 28.725 29.700 0.081 0.000 0.758 167 E HN 0.419 nan 8.360 nan 0.000 0.457 168 L N -0.146 121.197 121.223 0.199 0.000 2.083 168 L HA -0.043 4.296 4.340 -0.001 0.000 0.209 168 L C 3.121 180.235 176.870 0.406 0.000 1.083 168 L CA 1.173 56.181 54.840 0.281 0.000 0.752 168 L CB -0.396 41.866 42.059 0.337 0.000 0.899 168 L HN 0.511 nan 8.230 nan 0.000 0.433 169 A N 0.412 123.462 122.820 0.382 0.000 1.851 169 A HA -0.329 3.991 4.320 -0.001 0.000 0.216 169 A C 2.191 179.886 177.584 0.185 0.000 1.195 169 A CA 2.493 54.673 52.037 0.238 0.000 0.622 169 A CB -1.461 17.472 19.000 -0.111 0.000 0.831 169 A HN 0.486 nan 8.150 nan 0.000 0.444 170 D N -0.694 119.769 120.400 0.106 0.000 2.218 170 D HA 0.156 4.796 4.640 -0.001 0.000 0.204 170 D C 2.049 178.412 176.300 0.105 0.000 0.976 170 D CA 2.108 56.154 54.000 0.076 0.000 0.853 170 D CB -0.566 40.263 40.800 0.049 0.000 0.939 170 D HN 0.767 nan 8.370 nan 0.000 0.481 171 A N -0.663 122.243 122.820 0.144 0.000 1.930 171 A HA 0.022 4.342 4.320 -0.001 0.000 0.215 171 A C 2.138 179.839 177.584 0.194 0.000 1.176 171 A CA 1.941 54.061 52.037 0.138 0.000 0.632 171 A CB -0.530 18.542 19.000 0.119 0.000 0.819 171 A HN 0.605 nan 8.150 nan 0.000 0.445 172 H N -0.377 118.766 119.070 0.122 0.000 2.363 172 H HA -0.017 4.538 4.556 -0.001 0.000 0.301 172 H C 2.525 177.918 175.328 0.108 0.000 1.074 172 H CA 2.670 58.788 56.048 0.117 0.000 1.354 172 H CB -0.680 29.183 29.762 0.169 0.000 1.397 172 H HN 0.460 nan 8.280 nan 0.000 0.516 173 Q N 0.476 120.311 119.800 0.058 0.000 2.112 173 Q HA -0.230 4.110 4.340 -0.001 0.000 0.206 173 Q C 2.690 178.706 176.000 0.026 0.000 0.987 173 Q CA 3.176 58.963 55.803 -0.027 0.000 0.858 173 Q CB -1.418 27.314 28.738 -0.010 0.000 0.905 173 Q HN 0.789 nan 8.270 nan 0.000 0.420 174 R N 0.268 120.807 120.500 0.065 0.000 2.062 174 R HA 0.139 4.479 4.340 -0.001 0.000 0.231 174 R C 2.531 178.885 176.300 0.090 0.000 1.136 174 R CA 1.348 57.488 56.100 0.066 0.000 0.948 174 R CB -1.201 29.136 30.300 0.062 0.000 0.845 174 R HN 0.731 nan 8.270 nan 0.000 0.430 175 I N 0.721 121.369 120.570 0.130 0.000 2.130 175 I HA -0.427 3.743 4.170 -0.001 0.000 0.241 175 I C 2.635 178.857 176.117 0.174 0.000 1.023 175 I CA 2.215 63.616 61.300 0.168 0.000 1.293 175 I CB -0.308 37.847 38.000 0.258 0.000 1.001 175 I HN 0.285 nan 8.210 nan 0.000 0.407 176 L N -0.557 120.765 121.223 0.164 0.000 2.191 176 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 176 L C 2.167 179.142 176.870 0.174 0.000 1.103 176 L CA 1.181 56.117 54.840 0.159 0.000 0.769 176 L CB -0.244 41.825 42.059 0.018 0.000 0.908 176 L HN 0.193 nan 8.230 nan 0.000 0.438 177 S N -1.168 114.605 115.700 0.123 0.000 2.540 177 S HA 0.188 4.658 4.470 -0.001 0.000 0.218 177 S C 1.711 176.351 174.600 0.066 0.000 0.977 177 S CA -0.256 58.014 58.200 0.117 0.000 0.918 177 S CB 0.339 63.593 63.200 0.089 0.000 0.806 177 S HN 0.242 nan 8.310 nan 0.000 0.496 178 L N 0.971 122.222 121.223 0.046 0.000 2.017 178 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 178 L C 2.765 179.528 176.870 -0.177 0.000 1.073 178 L CA 1.520 56.346 54.840 -0.025 0.000 0.745 178 L CB -1.179 40.882 42.059 0.003 0.000 0.894 178 L HN 0.426 nan 8.230 nan 0.000 0.432 179 G N -0.320 108.267 108.800 -0.357 0.000 2.469 179 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 179 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 179 G C 1.698 175.850 174.900 -1.248 0.000 1.136 179 G CA 0.888 45.273 45.100 -1.192 0.000 0.759 179 G HN 0.492 nan 8.290 nan 0.000 0.562 180 A N -0.223 122.257 122.820 -0.567 0.000 2.066 180 A HA 0.241 4.561 4.320 -0.001 0.000 0.218 180 A C 2.516 180.167 177.584 0.111 0.000 1.157 180 A CA 1.423 53.368 52.037 -0.154 0.000 0.670 180 A CB -0.243 18.893 19.000 0.227 0.000 0.804 180 A HN 0.243 nan 8.150 nan 0.000 0.453 181 V N -0.796 119.152 119.914 0.057 0.000 2.379 181 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 181 V C 2.440 178.592 176.094 0.096 0.000 1.044 181 V CA 2.267 64.645 62.300 0.130 0.000 1.036 181 V CB -0.822 31.044 31.823 0.073 0.000 0.664 181 V HN 0.819 nan 8.190 nan 0.000 0.453 182 H N -0.138 118.857 119.070 -0.125 0.000 2.353 182 H HA -0.228 4.327 4.556 -0.001 0.000 0.300 182 H C 1.947 177.203 175.328 -0.121 0.000 1.090 182 H CA 2.187 58.152 56.048 -0.138 0.000 1.327 182 H CB -0.446 29.191 29.762 -0.208 0.000 1.383 182 H HN 0.400 nan 8.280 nan 0.000 0.508 183 F N -0.045 119.646 119.950 -0.431 0.000 2.065 183 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 183 F C 1.765 177.332 175.800 -0.388 0.000 1.112 183 F CA 1.838 59.555 58.000 -0.471 0.000 1.212 183 F CB -0.801 37.908 39.000 -0.486 0.000 0.975 183 F HN 0.178 nan 8.300 nan 0.000 0.476 184 F N 0.399 120.255 119.950 -0.157 0.000 2.367 184 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 184 F C 2.453 178.130 175.800 -0.205 0.000 1.094 184 F CA 0.976 58.844 58.000 -0.219 0.000 1.409 184 F CB -0.532 38.463 39.000 -0.007 0.000 1.064 184 F HN 0.031 nan 8.300 nan 0.000 0.528 185 Q N -0.105 119.695 119.800 -0.000 0.000 1.993 185 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 185 Q C 2.434 178.355 176.000 -0.131 0.000 0.984 185 Q CA 1.777 57.560 55.803 -0.034 0.000 0.837 185 Q CB -0.664 28.079 28.738 0.009 0.000 0.902 185 Q HN 0.223 nan 8.270 nan 0.000 0.423 186 V N 1.352 121.105 119.914 -0.269 0.000 2.392 186 V HA -0.250 3.870 4.120 -0.001 0.000 0.249 186 V C 2.082 178.020 176.094 -0.260 0.000 1.059 186 V CA 1.510 63.636 62.300 -0.291 0.000 1.051 186 V CB -0.402 31.150 31.823 -0.452 0.000 0.658 186 V HN 0.381 nan 8.190 nan 0.000 0.455 187 L N 0.104 121.117 121.223 -0.350 0.000 2.552 187 L HA 0.152 4.492 4.340 -0.001 0.000 0.227 187 L C 1.539 178.318 176.870 -0.152 0.000 1.146 187 L CA 0.846 55.508 54.840 -0.296 0.000 0.858 187 L CB -0.780 41.002 42.059 -0.462 0.000 0.969 187 L HN 0.602 nan 8.230 nan 0.000 0.451 188 G N 1.152 109.887 108.800 -0.109 0.000 2.298 188 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.287 188 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.287 188 G C 0.369 175.253 174.900 -0.026 0.000 1.075 188 G CA 0.474 45.541 45.100 -0.055 0.000 0.960 188 G HN 0.478 nan 8.290 nan 0.000 0.502 189 S N -0.882 114.826 115.700 0.013 0.000 2.593 189 S HA 0.593 5.063 4.470 -0.001 0.000 0.269 189 S C 1.909 176.497 174.600 -0.021 0.000 1.334 189 S CA 0.674 58.881 58.200 0.011 0.000 1.015 189 S CB 1.559 64.791 63.200 0.053 0.000 0.912 189 S HN 1.526 nan 8.310 nan 0.000 0.541 190 G N 0.484 109.260 108.800 -0.040 0.000 2.422 190 G HA2 0.017 3.977 3.960 -0.001 0.000 0.218 190 G HA3 0.017 3.977 3.960 -0.001 0.000 0.218 190 G C 0.566 175.444 174.900 -0.038 0.000 1.140 190 G CA 0.338 45.417 45.100 -0.036 0.000 0.775 190 G HN 0.768 nan 8.290 nan 0.000 0.545 191 Q N -0.306 119.458 119.800 -0.059 0.000 3.484 191 Q HA 0.150 4.490 4.340 -0.001 0.000 0.255 191 Q C -2.089 173.861 176.000 -0.084 0.000 0.909 191 Q CA -1.593 54.175 55.803 -0.057 0.000 0.774 191 Q CB 2.409 31.114 28.738 -0.055 0.000 1.431 191 Q HN 0.112 nan 8.270 nan 0.000 0.423 192 P HA -0.260 nan 4.420 nan 0.000 0.218 192 P C 0.636 177.946 177.300 0.017 0.000 1.154 192 P CA 1.612 64.724 63.100 0.020 0.000 0.872 192 P CB 0.458 32.201 31.700 0.071 0.000 0.790 193 E N -0.755 119.450 120.200 0.008 0.000 2.051 193 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 193 E C 2.185 178.781 176.600 -0.006 0.000 0.991 193 E CA 1.232 57.641 56.400 0.015 0.000 0.799 193 E CB -0.778 28.927 29.700 0.008 0.000 0.748 193 E HN 0.282 nan 8.360 nan 0.000 0.449 194 Q N 0.430 120.209 119.800 -0.036 0.000 2.123 194 Q HA -0.088 4.252 4.340 -0.001 0.000 0.199 194 Q C 1.541 177.496 176.000 -0.075 0.000 0.966 194 Q CA 1.199 56.976 55.803 -0.044 0.000 0.845 194 Q CB 0.064 28.778 28.738 -0.039 0.000 0.907 194 Q HN 0.242 nan 8.270 nan 0.000 0.439 195 D N 0.208 120.502 120.400 -0.178 0.000 2.097 195 D HA -0.136 4.503 4.640 -0.001 0.000 0.195 195 D C 1.746 177.920 176.300 -0.209 0.000 0.989 195 D CA 1.389 55.166 54.000 -0.371 0.000 0.827 195 D CB -0.288 39.847 40.800 -1.107 0.000 0.966 195 D HN 0.264 nan 8.370 nan 0.000 0.456 196 A N 1.709 124.524 122.820 -0.009 0.000 1.903 196 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 196 A C 2.057 179.735 177.584 0.158 0.000 1.191 196 A CA 1.805 54.006 52.037 0.273 0.000 0.638 196 A CB -0.332 18.808 19.000 0.234 0.000 0.823 196 A HN 0.041 nan 8.150 nan 0.000 0.451 197 K N -0.414 120.021 120.400 0.058 0.000 2.097 197 K HA -0.016 4.303 4.320 -0.001 0.000 0.205 197 K C 1.991 178.581 176.600 -0.017 0.000 1.050 197 K CA 1.232 57.531 56.287 0.021 0.000 0.938 197 K CB -1.102 31.395 32.500 -0.004 0.000 0.718 197 K HN 0.381 nan 8.250 nan 0.000 0.442 198 V N 1.628 121.505 119.914 -0.061 0.000 2.307 198 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 198 V C 2.369 178.324 176.094 -0.232 0.000 1.045 198 V CA 1.290 63.465 62.300 -0.208 0.000 1.024 198 V CB -0.488 31.121 31.823 -0.357 0.000 0.651 198 V HN 0.131 nan 8.190 nan 0.000 0.449 199 L N -0.037 121.154 121.223 -0.052 0.000 2.042 199 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 199 L C 2.413 179.325 176.870 0.069 0.000 1.076 199 L CA 2.453 57.358 54.840 0.109 0.000 0.749 199 L CB -0.953 41.402 42.059 0.493 0.000 0.893 199 L HN 0.331 nan 8.230 nan 0.000 0.432 200 T N -1.011 113.593 114.554 0.083 0.000 2.746 200 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 200 T C 1.978 176.686 174.700 0.014 0.000 1.039 200 T CA 1.560 63.698 62.100 0.063 0.000 1.142 200 T CB -0.252 68.660 68.868 0.073 0.000 0.866 200 T HN 0.434 nan 8.240 nan 0.000 0.444 201 S N 1.174 116.860 115.700 -0.023 0.000 2.359 201 S HA -0.060 4.410 4.470 -0.001 0.000 0.224 201 S C 2.027 176.602 174.600 -0.041 0.000 1.035 201 S CA 1.107 59.281 58.200 -0.044 0.000 1.018 201 S CB -0.451 62.704 63.200 -0.075 0.000 0.876 201 S HN 0.426 nan 8.310 nan 0.000 0.448 202 I N 1.319 121.853 120.570 -0.061 0.000 2.179 202 I HA -0.162 4.007 4.170 -0.001 0.000 0.242 202 I C 2.005 178.126 176.117 0.007 0.000 1.088 202 I CA 0.953 62.228 61.300 -0.042 0.000 1.357 202 I CB -0.356 37.605 38.000 -0.066 0.000 1.051 202 I HN 0.256 nan 8.210 nan 0.000 0.409 203 I N 0.560 121.142 120.570 0.021 0.000 2.315 203 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 203 I C 2.517 178.670 176.117 0.061 0.000 1.117 203 I CA 1.682 63.010 61.300 0.047 0.000 1.404 203 I CB -0.855 37.170 38.000 0.041 0.000 1.071 203 I HN 0.268 nan 8.210 nan 0.000 0.419 204 L N 0.023 121.274 121.223 0.047 0.000 2.083 204 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 204 L C 1.714 178.627 176.870 0.073 0.000 1.083 204 L CA 0.718 55.592 54.840 0.055 0.000 0.752 204 L CB -0.520 41.552 42.059 0.021 0.000 0.899 204 L HN 0.284 nan 8.230 nan 0.000 0.433 208 Y N 2.725 123.026 120.300 0.002 0.000 2.114 208 Y HA -0.275 4.275 4.550 -0.001 0.000 0.284 208 Y C 2.630 178.529 175.900 -0.003 0.000 1.143 208 Y CA 2.719 60.819 58.100 0.000 0.000 1.135 208 Y CB 0.026 38.485 38.460 -0.002 0.000 0.980 208 Y HN 0.049 nan 8.280 nan 0.000 0.499 209 Q N 0.237 120.118 119.800 0.136 0.000 2.152 209 Q HA -0.126 4.214 4.340 -0.001 0.000 0.206 209 Q C 2.375 178.350 176.000 -0.042 0.000 0.985 209 Q CA 2.072 57.907 55.803 0.054 0.000 0.863 209 Q CB -1.068 27.715 28.738 0.074 0.000 0.904 209 Q HN 0.567 nan 8.270 nan 0.000 0.422 210 G N 0.071 108.846 108.800 -0.041 0.000 2.418 210 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 210 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 210 G C 1.288 176.123 174.900 -0.109 0.000 1.158 210 G CA 0.957 46.020 45.100 -0.061 0.000 0.771 210 G HN 0.406 nan 8.290 nan 0.000 0.545 211 L N 0.172 121.287 121.223 -0.179 0.000 2.217 211 L HA 0.002 4.342 4.340 -0.001 0.000 0.211 211 L C 2.885 179.607 176.870 -0.248 0.000 1.107 211 L CA 0.049 54.760 54.840 -0.215 0.000 0.783 211 L CB -0.274 41.620 42.059 -0.275 0.000 0.919 211 L HN 0.082 nan 8.230 nan 0.000 0.442 212 V N -0.230 119.501 119.914 -0.304 0.000 2.283 212 V HA -0.239 3.881 4.120 -0.001 0.000 0.243 212 V C 1.973 178.004 176.094 -0.106 0.000 1.039 212 V CA 1.857 64.032 62.300 -0.209 0.000 1.016 212 V CB -0.366 31.364 31.823 -0.154 0.000 0.650 212 V HN 0.410 nan 8.190 nan 0.000 0.449 213 D N -0.261 120.091 120.400 -0.080 0.000 2.234 213 D HA 0.210 4.850 4.640 -0.001 0.000 0.205 213 D C 1.211 177.481 176.300 -0.049 0.000 0.962 213 D CA 1.314 55.285 54.000 -0.048 0.000 0.855 213 D CB -0.021 40.760 40.800 -0.031 0.000 0.951 213 D HN 0.520 nan 8.370 nan 0.000 0.500 218 L N 1.480 122.692 121.223 -0.018 0.000 2.439 218 L HA 0.577 4.916 4.340 -0.001 0.000 0.269 218 L C -0.111 176.755 176.870 -0.008 0.000 1.179 218 L CA 0.408 55.238 54.840 -0.016 0.000 0.828 218 L CB 0.974 43.020 42.059 -0.021 0.000 1.106 218 L HN 0.208 nan 8.230 nan 0.000 0.467 219 A N 4.702 127.520 122.820 -0.004 0.000 2.923 219 A HA 0.499 4.818 4.320 -0.001 0.000 0.343 219 A C 0.688 178.276 177.584 0.007 0.000 1.199 219 A CA -0.407 51.632 52.037 0.003 0.000 0.878 219 A CB 0.035 19.038 19.000 0.005 0.000 1.104 219 A HN 0.672 nan 8.150 nan 0.000 0.483 220 V N 0.531 120.448 119.914 0.005 0.000 2.535 220 V HA -0.107 4.012 4.120 -0.001 0.000 0.246 220 V C 2.171 178.274 176.094 0.014 0.000 1.045 220 V CA 2.148 64.453 62.300 0.008 0.000 1.058 220 V CB -0.278 31.547 31.823 0.004 0.000 0.689 220 V HN 0.782 nan 8.190 nan 0.000 0.461 221 D N 0.014 120.422 120.400 0.014 0.000 2.178 221 D HA -0.089 4.551 4.640 -0.001 0.000 0.202 221 D C 1.299 177.612 176.300 0.022 0.000 0.974 221 D CA 0.621 54.632 54.000 0.018 0.000 0.841 221 D CB 0.082 40.891 40.800 0.015 0.000 0.953 221 D HN 0.588 nan 8.370 nan 0.000 0.478 225 A N 1.406 124.254 122.820 0.047 0.000 1.898 225 A HA -0.039 4.281 4.320 -0.001 0.000 0.216 225 A C 1.921 179.544 177.584 0.064 0.000 1.181 225 A CA 1.255 53.322 52.037 0.049 0.000 0.620 225 A CB -0.433 18.591 19.000 0.039 0.000 0.819 225 A HN 0.218 nan 8.150 nan 0.000 0.442 226 I N -0.624 119.985 120.570 0.065 0.000 2.179 226 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 226 I C 2.374 178.566 176.117 0.125 0.000 1.088 226 I CA 1.266 62.614 61.300 0.079 0.000 1.357 226 I CB -0.300 37.736 38.000 0.059 0.000 1.051 226 I HN 0.273 nan 8.210 nan 0.000 0.409 227 L N -0.014 121.284 121.223 0.125 0.000 2.109 227 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 227 L C 2.744 179.718 176.870 0.173 0.000 1.086 227 L CA 0.993 55.941 54.840 0.180 0.000 0.760 227 L CB -0.454 41.690 42.059 0.141 0.000 0.910 227 L HN 0.163 nan 8.230 nan 0.000 0.437 228 R N 0.250 120.821 120.500 0.117 0.000 2.066 228 R HA -0.220 4.120 4.340 -0.001 0.000 0.232 228 R C 2.481 178.835 176.300 0.090 0.000 1.131 228 R CA 1.502 57.657 56.100 0.092 0.000 0.955 228 R CB -0.092 30.248 30.300 0.067 0.000 0.851 228 R HN 0.083 nan 8.270 nan 0.000 0.432 229 R N 0.100 120.660 120.500 0.099 0.000 2.094 229 R HA -0.236 4.104 4.340 -0.001 0.000 0.239 229 R C 2.097 178.475 176.300 0.130 0.000 1.137 229 R CA 2.208 58.366 56.100 0.098 0.000 0.943 229 R CB -1.406 28.952 30.300 0.097 0.000 0.850 229 R HN 0.397 nan 8.270 nan 0.000 0.433 230 Y N 0.550 120.887 120.300 0.062 0.000 2.114 230 Y HA -0.119 4.430 4.550 -0.001 0.000 0.284 230 Y C 1.889 177.850 175.900 0.101 0.000 1.143 230 Y CA 2.047 60.190 58.100 0.072 0.000 1.135 230 Y CB -0.470 38.040 38.460 0.084 0.000 0.980 230 Y HN 0.122 nan 8.280 nan 0.000 0.499 231 L N 0.116 121.284 121.223 -0.091 0.000 2.141 231 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 231 L C 2.217 179.039 176.870 -0.082 0.000 1.094 231 L CA 1.067 55.828 54.840 -0.132 0.000 0.763 231 L CB -0.633 41.474 42.059 0.080 0.000 0.908 231 L HN 0.231 nan 8.230 nan 0.000 0.437 232 N N 0.264 118.948 118.700 -0.026 0.000 2.120 232 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 232 N C 1.937 177.424 175.510 -0.038 0.000 1.024 232 N CA 1.283 54.324 53.050 -0.016 0.000 0.852 232 N CB -0.277 38.215 38.487 0.009 0.000 1.003 232 N HN 0.285 nan 8.380 nan 0.000 0.424 233 L N 0.487 121.677 121.223 -0.054 0.000 2.017 233 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 233 L C 1.122 177.931 176.870 -0.101 0.000 1.073 233 L CA 0.543 55.349 54.840 -0.057 0.000 0.745 233 L CB -0.540 41.505 42.059 -0.024 0.000 0.894 233 L HN -0.094 nan 8.230 nan 0.000 0.432 237 L N 0.000 121.216 121.223 -0.012 0.000 2.949 237 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 237 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 237 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502