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 1b9b_1_A DATA FIRST_RESID 2 DATA SEQUENCE TRKLILAGNW KMHKTISEAK KFVSLLVNEL HDVKEFEIVV CPPFTALSEV DATA SEQUENCE GEILSGRNIK LGAQNVFYED QGAFTGEISP LMLQEIGVEY VIVGHSERRR DATA SEQUENCE IFKEDDEFIN RKVKAVLEKG MTPILCVGET LEEREKGLTF CVVEKQVREG DATA SEQUENCE FYGLDKEEAK RVVIAYEPVW AIGTGRVATP QQAQEVHAFI RKLLSEMYDE DATA SEQUENCE ETAGSIRILY GGSIKPDNFL GLIVQKDIDG GLVGGASLKE SFIELARIMR DATA SEQUENCE GV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.728 174.700 0.047 0.000 1.109 2 T CA 0.000 62.129 62.100 0.048 0.000 1.349 2 T CB 0.000 68.888 68.868 0.033 0.000 0.612 3 R N 1.357 121.883 120.500 0.043 0.000 2.534 3 R HA -0.020 4.320 4.340 0.001 0.000 0.330 3 R C -0.831 175.507 176.300 0.063 0.000 1.000 3 R CA 0.980 57.107 56.100 0.046 0.000 0.702 3 R CB -1.727 28.596 30.300 0.038 0.000 2.044 3 R HN 0.875 nan 8.270 nan 0.000 0.463 4 K N 1.714 122.158 120.400 0.072 0.000 3.405 4 K HA -0.100 4.220 4.320 0.001 0.000 0.873 4 K C -0.387 176.283 176.600 0.117 0.000 1.057 4 K CA 0.212 56.558 56.287 0.099 0.000 1.232 4 K CB -0.509 32.049 32.500 0.097 0.000 2.752 4 K HN 0.389 nan 8.250 nan 0.000 0.269 5 L N 3.561 124.856 121.223 0.119 0.000 2.483 5 L HA 0.310 4.650 4.340 0.001 0.000 0.277 5 L C 0.995 177.968 176.870 0.172 0.000 1.248 5 L CA 0.162 55.068 54.840 0.110 0.000 0.825 5 L CB 0.146 42.225 42.059 0.033 0.000 1.096 5 L HN 0.360 nan 8.230 nan 0.000 0.512 6 I N 1.813 122.470 120.570 0.146 0.000 2.569 6 I HA 0.243 4.413 4.170 0.001 0.000 0.290 6 I C -1.063 175.156 176.117 0.169 0.000 1.088 6 I CA -0.546 60.844 61.300 0.150 0.000 1.047 6 I CB 2.527 40.550 38.000 0.038 0.000 1.237 6 I HN 0.292 nan 8.210 nan 0.000 0.421 7 L N 6.750 128.112 121.223 0.231 0.000 2.301 7 L HA 0.750 5.090 4.340 0.001 0.000 0.278 7 L C -0.272 176.740 176.870 0.237 0.000 1.022 7 L CA -0.067 54.904 54.840 0.219 0.000 0.854 7 L CB 0.946 43.142 42.059 0.227 0.000 1.226 7 L HN 0.664 nan 8.230 nan 0.000 0.429 8 A N 3.523 126.455 122.820 0.186 0.000 2.303 8 A HA 0.821 5.141 4.320 0.001 0.000 0.320 8 A C 0.106 177.808 177.584 0.196 0.000 1.192 8 A CA -0.085 52.036 52.037 0.141 0.000 0.821 8 A CB 0.964 19.957 19.000 -0.012 0.000 1.188 8 A HN 0.780 nan 8.150 nan 0.000 0.492 9 G N 1.271 110.144 108.800 0.122 0.000 2.368 9 G HA2 0.442 4.402 3.960 0.001 0.000 0.320 9 G HA3 0.442 4.402 3.960 0.001 0.000 0.320 9 G C -0.605 174.267 174.900 -0.047 0.000 1.158 9 G CA -0.485 44.596 45.100 -0.033 0.000 0.912 9 G HN 0.652 nan 8.290 nan 0.000 0.456 10 N N 2.342 121.060 118.700 0.030 0.000 2.546 10 N HA 0.167 4.907 4.740 0.001 0.000 0.238 10 N C 0.694 176.290 175.510 0.143 0.000 0.984 10 N CA -1.097 51.965 53.050 0.019 0.000 0.935 10 N CB 0.523 39.026 38.487 0.027 0.000 1.122 10 N HN 0.496 nan 8.380 nan 0.000 0.510 11 W N 3.477 124.703 121.300 -0.124 0.000 2.374 11 W HA 0.031 4.692 4.660 0.001 0.000 0.288 11 W C 1.133 177.653 176.519 0.002 0.000 1.218 11 W CA 0.140 57.423 57.345 -0.103 0.000 1.245 11 W CB -0.575 28.815 29.460 -0.116 0.000 1.126 11 W HN 0.538 nan 8.180 nan 0.000 0.545 12 K N -2.030 118.463 120.400 0.154 0.000 2.376 12 K HA -0.323 3.997 4.320 0.001 0.000 0.463 12 K C 0.168 176.767 176.600 -0.002 0.000 1.822 12 K CA 1.124 57.428 56.287 0.028 0.000 0.723 12 K CB -1.656 30.875 32.500 0.053 0.000 1.223 12 K HN 0.019 nan 8.250 nan 0.000 0.631 13 M N 2.180 121.701 119.600 -0.132 0.000 3.176 13 M HA 0.109 4.589 4.480 0.001 0.000 0.284 13 M C 0.231 176.283 176.300 -0.415 0.000 1.392 13 M CA 0.538 55.712 55.300 -0.212 0.000 1.520 13 M CB -0.192 32.284 32.600 -0.208 0.000 1.100 13 M HN 0.538 nan 8.290 nan 0.000 0.555 14 H N 0.105 119.169 119.070 -0.009 0.000 3.436 14 H HA 0.344 4.900 4.556 0.001 0.000 0.244 14 H C -0.427 174.847 175.328 -0.089 0.000 1.009 14 H CA -0.118 55.892 56.048 -0.063 0.000 1.129 14 H CB 0.924 30.608 29.762 -0.129 0.000 1.473 14 H HN 0.351 nan 8.280 nan 0.000 0.510 15 K N 1.165 121.617 120.400 0.088 0.000 2.328 15 K HA 0.341 4.662 4.320 0.001 0.000 0.246 15 K C -0.561 176.073 176.600 0.058 0.000 0.955 15 K CA -0.689 55.606 56.287 0.014 0.000 0.817 15 K CB 2.287 34.713 32.500 -0.123 0.000 1.208 15 K HN 0.064 nan 8.250 nan 0.000 0.432 16 T N -1.278 113.289 114.554 0.022 0.000 2.909 16 T HA 0.275 4.625 4.350 0.001 0.000 0.289 16 T C 1.599 176.337 174.700 0.063 0.000 1.005 16 T CA -0.667 61.454 62.100 0.036 0.000 1.084 16 T CB 0.465 69.341 68.868 0.014 0.000 0.975 16 T HN 0.512 nan 8.240 nan 0.000 0.509 17 I N 1.379 121.990 120.570 0.069 0.000 2.300 17 I HA -0.243 3.928 4.170 0.001 0.000 0.252 17 I C 2.876 179.038 176.117 0.075 0.000 1.119 17 I CA 1.630 62.979 61.300 0.082 0.000 1.384 17 I CB -0.565 37.472 38.000 0.063 0.000 1.062 17 I HN 0.868 nan 8.210 nan 0.000 0.426 18 S N 0.774 116.504 115.700 0.051 0.000 2.343 18 S HA -0.244 4.227 4.470 0.001 0.000 0.219 18 S C 1.904 176.533 174.600 0.049 0.000 1.033 18 S CA 1.874 60.099 58.200 0.043 0.000 1.014 18 S CB -0.215 63.000 63.200 0.026 0.000 0.915 18 S HN 0.470 nan 8.310 nan 0.000 0.435 19 E N 0.893 121.111 120.200 0.029 0.000 2.085 19 E HA -0.103 4.248 4.350 0.001 0.000 0.194 19 E C 2.419 179.053 176.600 0.055 0.000 0.994 19 E CA 1.043 57.449 56.400 0.009 0.000 0.801 19 E CB -0.392 29.269 29.700 -0.066 0.000 0.743 19 E HN 0.625 nan 8.360 nan 0.000 0.453 20 A N 1.872 124.756 122.820 0.106 0.000 1.873 20 A HA -0.288 4.032 4.320 0.001 0.000 0.218 20 A C 1.982 179.727 177.584 0.269 0.000 1.193 20 A CA 1.833 54.030 52.037 0.267 0.000 0.629 20 A CB -0.450 18.781 19.000 0.384 0.000 0.826 20 A HN 0.066 nan 8.150 nan 0.000 0.447 21 K N -0.267 120.238 120.400 0.176 0.000 2.059 21 K HA -0.218 4.102 4.320 0.001 0.000 0.212 21 K C 2.184 178.856 176.600 0.121 0.000 1.050 21 K CA 1.984 58.351 56.287 0.133 0.000 0.927 21 K CB -0.229 32.325 32.500 0.090 0.000 0.714 21 K HN 0.483 nan 8.250 nan 0.000 0.447 22 K N 0.160 120.628 120.400 0.114 0.000 1.973 22 K HA -0.150 4.170 4.320 0.001 0.000 0.212 22 K C 2.054 178.730 176.600 0.126 0.000 1.047 22 K CA 1.541 57.887 56.287 0.098 0.000 0.937 22 K CB -0.438 32.112 32.500 0.083 0.000 0.721 22 K HN 0.021 nan 8.250 nan 0.000 0.440 23 F N 2.148 122.096 119.950 -0.003 0.000 2.063 23 F HA -0.319 4.209 4.527 0.001 0.000 0.298 23 F C 2.104 177.940 175.800 0.061 0.000 1.109 23 F CA 1.423 59.411 58.000 -0.020 0.000 1.212 23 F CB -0.569 38.342 39.000 -0.147 0.000 0.973 23 F HN -0.222 nan 8.300 nan 0.000 0.480 24 V N -0.377 119.634 119.914 0.162 0.000 2.252 24 V HA -0.376 3.744 4.120 0.001 0.000 0.249 24 V C 2.553 178.632 176.094 -0.026 0.000 1.056 24 V CA 2.283 64.637 62.300 0.091 0.000 1.022 24 V CB -1.083 30.872 31.823 0.220 0.000 0.641 24 V HN 0.432 nan 8.190 nan 0.000 0.445 25 S N -0.199 115.511 115.700 0.017 0.000 2.372 25 S HA -0.258 4.213 4.470 0.001 0.000 0.227 25 S C 1.875 176.453 174.600 -0.037 0.000 1.044 25 S CA 2.042 60.245 58.200 0.005 0.000 1.050 25 S CB -0.585 62.631 63.200 0.026 0.000 0.901 25 S HN 0.451 nan 8.310 nan 0.000 0.447 26 L N 2.016 123.190 121.223 -0.082 0.000 1.997 26 L HA -0.138 4.203 4.340 0.001 0.000 0.216 26 L C 1.951 178.741 176.870 -0.132 0.000 1.074 26 L CA 1.743 56.519 54.840 -0.106 0.000 0.763 26 L CB -0.965 41.007 42.059 -0.146 0.000 0.890 26 L HN 0.326 nan 8.230 nan 0.000 0.434 27 L N -1.671 119.415 121.223 -0.228 0.000 1.976 27 L HA -0.222 4.119 4.340 0.001 0.000 0.209 27 L C 2.439 179.281 176.870 -0.046 0.000 1.071 27 L CA 1.379 56.136 54.840 -0.139 0.000 0.746 27 L CB -0.944 41.035 42.059 -0.133 0.000 0.890 27 L HN 0.096 nan 8.230 nan 0.000 0.432 28 V N 0.427 120.329 119.914 -0.020 0.000 2.660 28 V HA -0.282 3.839 4.120 0.001 0.000 0.257 28 V C 2.196 178.322 176.094 0.054 0.000 1.088 28 V CA 1.660 63.973 62.300 0.023 0.000 1.106 28 V CB -0.771 31.071 31.823 0.032 0.000 0.686 28 V HN 0.485 nan 8.190 nan 0.000 0.481 29 N N -0.219 118.503 118.700 0.037 0.000 2.220 29 N HA -0.068 4.672 4.740 0.001 0.000 0.182 29 N C 1.784 177.335 175.510 0.069 0.000 1.023 29 N CA 0.901 54.003 53.050 0.088 0.000 0.856 29 N CB -0.119 38.397 38.487 0.049 0.000 0.997 29 N HN 0.458 nan 8.380 nan 0.000 0.429 30 E N 0.642 120.832 120.200 -0.017 0.000 2.418 30 E HA 0.043 4.393 4.350 0.001 0.000 0.197 30 E C 0.735 177.242 176.600 -0.155 0.000 1.026 30 E CA 0.415 56.773 56.400 -0.069 0.000 0.862 30 E CB 0.309 29.979 29.700 -0.050 0.000 0.799 30 E HN 0.399 nan 8.360 nan 0.000 0.518 31 L N 0.328 121.459 121.223 -0.153 0.000 3.366 31 L HA 0.186 4.527 4.340 0.001 0.000 0.304 31 L C 1.119 177.872 176.870 -0.195 0.000 1.292 31 L CA -0.248 54.475 54.840 -0.194 0.000 1.012 31 L CB -0.122 41.871 42.059 -0.110 0.000 1.414 31 L HN 0.037 nan 8.230 nan 0.000 0.603 32 H N -1.146 117.903 119.070 -0.034 0.000 2.518 32 H HA -0.064 4.493 4.556 0.001 0.000 0.289 32 H C 0.239 175.541 175.328 -0.043 0.000 1.051 32 H CA 0.774 56.802 56.048 -0.033 0.000 1.280 32 H CB -0.514 29.235 29.762 -0.022 0.000 1.380 32 H HN 0.399 nan 8.280 nan 0.000 0.566 33 D N 1.146 121.386 120.400 -0.267 0.000 2.454 33 D HA 0.299 4.939 4.640 0.001 0.000 0.225 33 D C -0.876 175.331 176.300 -0.156 0.000 1.081 33 D CA -0.729 53.206 54.000 -0.108 0.000 0.864 33 D CB 1.584 42.304 40.800 -0.134 0.000 1.040 33 D HN 0.129 nan 8.370 nan 0.000 0.517 34 V N 2.488 122.313 119.914 -0.147 0.000 2.407 34 V HA 0.147 4.268 4.120 0.001 0.000 0.291 34 V C 0.495 176.467 176.094 -0.203 0.000 1.018 34 V CA -1.121 61.022 62.300 -0.262 0.000 0.842 34 V CB 1.670 33.252 31.823 -0.402 0.000 0.996 34 V HN 0.425 nan 8.190 nan 0.000 0.426 35 K N 4.650 124.965 120.400 -0.141 0.000 2.307 35 K HA 0.024 4.345 4.320 0.001 0.000 0.219 35 K C 1.148 177.742 176.600 -0.011 0.000 1.220 35 K CA 0.707 56.980 56.287 -0.023 0.000 1.208 35 K CB -0.647 31.899 32.500 0.076 0.000 1.270 35 K HN 0.632 nan 8.250 nan 0.000 0.225 36 E N -0.052 120.112 120.200 -0.061 0.000 5.016 36 E HA -0.326 4.024 4.350 0.001 0.000 0.207 36 E C 0.107 176.710 176.600 0.006 0.000 0.988 36 E CA 1.950 58.338 56.400 -0.020 0.000 1.638 36 E CB -1.901 27.821 29.700 0.037 0.000 1.784 36 E HN 0.665 nan 8.360 nan 0.000 0.368 37 F N 2.473 122.431 119.950 0.015 0.000 2.578 37 F HA 0.354 4.882 4.527 0.001 0.000 0.381 37 F C 0.677 176.490 175.800 0.022 0.000 1.069 37 F CA -0.395 57.616 58.000 0.018 0.000 1.231 37 F CB 0.251 39.257 39.000 0.010 0.000 1.086 37 F HN -0.146 nan 8.300 nan 0.000 0.564 38 E N 4.246 124.538 120.200 0.154 0.000 2.398 38 E HA 0.337 4.688 4.350 0.001 0.000 0.263 38 E C -0.704 175.952 176.600 0.093 0.000 1.046 38 E CA -0.222 56.211 56.400 0.055 0.000 0.908 38 E CB 0.627 30.384 29.700 0.097 0.000 0.963 38 E HN 0.736 nan 8.360 nan 0.000 0.431 39 I N 3.985 124.564 120.570 0.015 0.000 2.439 39 I HA 0.223 4.394 4.170 0.001 0.000 0.283 39 I C -0.992 175.186 176.117 0.101 0.000 1.023 39 I CA -0.785 60.574 61.300 0.097 0.000 1.100 39 I CB 1.562 39.590 38.000 0.048 0.000 1.238 39 I HN 0.184 nan 8.210 nan 0.000 0.445 40 V N 6.689 126.659 119.914 0.093 0.000 2.581 40 V HA 0.495 4.615 4.120 0.001 0.000 0.303 40 V C -0.253 175.868 176.094 0.045 0.000 1.041 40 V CA -0.832 61.477 62.300 0.015 0.000 0.907 40 V CB 2.615 34.321 31.823 -0.196 0.000 0.994 40 V HN 0.428 nan 8.190 nan 0.000 0.442 41 V N 3.750 123.634 119.914 -0.049 0.000 2.540 41 V HA 0.430 4.550 4.120 0.001 0.000 0.302 41 V C -0.632 175.211 176.094 -0.420 0.000 1.035 41 V CA -0.233 61.938 62.300 -0.215 0.000 0.873 41 V CB 1.773 33.523 31.823 -0.121 0.000 0.992 41 V HN 1.070 nan 8.190 nan 0.000 0.428 42 C N 9.037 127.957 119.300 -0.632 0.000 2.248 42 C HA 0.463 4.923 4.460 0.001 0.000 0.320 42 C C -2.237 172.218 174.990 -0.892 0.000 1.065 42 C CA -1.189 57.474 59.018 -0.591 0.000 1.558 42 C CB 0.031 27.578 27.740 -0.323 0.000 1.787 42 C HN 0.710 nan 8.230 nan 0.000 0.426 43 P HA 0.364 nan 4.420 nan 0.000 0.278 43 P C -2.665 174.412 177.300 -0.372 0.000 1.266 43 P CA -1.521 61.086 63.100 -0.821 0.000 0.807 43 P CB 0.465 31.658 31.700 -0.845 0.000 1.094 44 P HA 0.050 nan 4.420 nan 0.000 0.272 44 P C 0.881 178.064 177.300 -0.196 0.000 1.230 44 P CA -0.090 62.857 63.100 -0.255 0.000 0.788 44 P CB 0.336 31.979 31.700 -0.093 0.000 0.949 45 F N 0.519 120.444 119.950 -0.042 0.000 2.085 45 F HA -0.269 4.259 4.527 0.001 0.000 0.299 45 F C 2.702 178.489 175.800 -0.023 0.000 1.096 45 F CA 2.511 60.487 58.000 -0.039 0.000 1.227 45 F CB -2.494 36.481 39.000 -0.042 0.000 0.983 45 F HN 0.343 nan 8.300 nan 0.000 0.482 46 T N -1.568 113.091 114.554 0.174 0.000 2.653 46 T HA -0.238 4.112 4.350 0.001 0.000 0.268 46 T C 1.894 176.641 174.700 0.080 0.000 1.035 46 T CA 1.424 63.587 62.100 0.105 0.000 1.154 46 T CB -1.007 67.907 68.868 0.076 0.000 0.862 46 T HN 0.279 nan 8.240 nan 0.000 0.441 47 A N 0.388 123.250 122.820 0.071 0.000 2.307 47 A HA 0.528 4.849 4.320 0.001 0.000 0.218 47 A C 2.181 179.789 177.584 0.040 0.000 1.228 47 A CA -0.184 51.895 52.037 0.069 0.000 0.857 47 A CB -0.685 18.384 19.000 0.116 0.000 0.897 47 A HN 0.532 nan 8.150 nan 0.000 0.495 48 L N 0.197 121.439 121.223 0.032 0.000 1.970 48 L HA -0.231 4.110 4.340 0.001 0.000 0.212 48 L C 3.132 180.014 176.870 0.020 0.000 1.071 48 L CA 2.038 56.885 54.840 0.012 0.000 0.751 48 L CB -0.693 41.397 42.059 0.051 0.000 0.889 48 L HN 0.645 nan 8.230 nan 0.000 0.432 49 S N -0.834 114.886 115.700 0.033 0.000 2.368 49 S HA -0.184 4.287 4.470 0.001 0.000 0.225 49 S C 1.781 176.398 174.600 0.029 0.000 1.030 49 S CA 1.030 59.247 58.200 0.027 0.000 0.999 49 S CB -0.379 62.836 63.200 0.026 0.000 0.844 49 S HN 0.366 nan 8.310 nan 0.000 0.459 50 E N 1.045 121.268 120.200 0.038 0.000 2.153 50 E HA -0.011 4.340 4.350 0.001 0.000 0.194 50 E C 2.287 178.917 176.600 0.050 0.000 0.988 50 E CA 0.942 57.369 56.400 0.044 0.000 0.811 50 E CB -0.595 29.138 29.700 0.055 0.000 0.746 50 E HN 0.504 nan 8.360 nan 0.000 0.466 51 V N 0.625 120.568 119.914 0.048 0.000 2.719 51 V HA -0.081 4.039 4.120 0.001 0.000 0.252 51 V C 2.306 178.417 176.094 0.027 0.000 1.065 51 V CA 1.514 63.843 62.300 0.048 0.000 1.086 51 V CB -0.709 31.126 31.823 0.021 0.000 0.700 51 V HN 0.292 nan 8.190 nan 0.000 0.467 52 G N 0.242 109.053 108.800 0.017 0.000 2.476 52 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 52 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 52 G C 1.407 176.318 174.900 0.019 0.000 1.164 52 G CA 0.913 46.021 45.100 0.014 0.000 0.768 52 G HN 0.507 nan 8.290 nan 0.000 0.560 53 E N 0.959 121.173 120.200 0.023 0.000 2.005 53 E HA -0.132 4.219 4.350 0.001 0.000 0.198 53 E C 2.614 179.229 176.600 0.026 0.000 1.010 53 E CA 0.847 57.261 56.400 0.023 0.000 0.825 53 E CB -0.768 28.947 29.700 0.025 0.000 0.769 53 E HN 0.532 nan 8.360 nan 0.000 0.456 54 I N 0.562 121.152 120.570 0.034 0.000 2.367 54 I HA -0.282 3.888 4.170 0.001 0.000 0.256 54 I C 2.066 178.203 176.117 0.034 0.000 1.132 54 I CA 0.841 62.163 61.300 0.037 0.000 1.397 54 I CB -0.268 37.764 38.000 0.052 0.000 1.074 54 I HN 0.031 nan 8.210 nan 0.000 0.435 55 L N -0.343 120.899 121.223 0.031 0.000 2.408 55 L HA 0.150 4.490 4.340 0.001 0.000 0.215 55 L C 1.224 178.108 176.870 0.023 0.000 1.081 55 L CA 0.735 55.592 54.840 0.029 0.000 0.840 55 L CB -0.327 41.748 42.059 0.027 0.000 1.002 55 L HN -0.029 nan 8.230 nan 0.000 0.468 56 S N 0.613 116.325 115.700 0.019 0.000 2.784 56 S HA 0.269 4.739 4.470 0.001 0.000 0.322 56 S C 1.389 175.998 174.600 0.014 0.000 1.234 56 S CA 0.858 59.067 58.200 0.015 0.000 1.064 56 S CB -0.298 62.909 63.200 0.013 0.000 0.787 56 S HN 0.655 nan 8.310 nan 0.000 0.506 57 G N 2.729 111.537 108.800 0.013 0.000 2.234 57 G HA2 -0.272 3.688 3.960 0.001 0.000 0.260 57 G HA3 -0.272 3.688 3.960 0.001 0.000 0.260 57 G C 0.296 175.203 174.900 0.013 0.000 0.987 57 G CA 0.388 45.495 45.100 0.011 0.000 0.625 57 G HN 0.615 nan 8.290 nan 0.000 0.532 58 R N 0.927 121.438 120.500 0.018 0.000 2.541 58 R HA 0.508 4.849 4.340 0.001 0.000 0.263 58 R C 1.996 178.309 176.300 0.022 0.000 1.112 58 R CA -0.177 55.937 56.100 0.023 0.000 1.170 58 R CB 0.162 30.480 30.300 0.029 0.000 1.167 58 R HN 0.342 nan 8.270 nan 0.000 0.582 59 N N 0.979 119.692 118.700 0.020 0.000 2.135 59 N HA -0.086 4.654 4.740 0.001 0.000 0.186 59 N C 0.322 175.838 175.510 0.010 0.000 1.027 59 N CA 0.958 54.011 53.050 0.006 0.000 0.849 59 N CB -0.632 37.845 38.487 -0.017 0.000 1.002 59 N HN 0.421 nan 8.380 nan 0.000 0.425 60 I N 1.641 122.221 120.570 0.017 0.000 2.775 60 I HA -0.073 4.098 4.170 0.001 0.000 0.290 60 I C 0.527 176.674 176.117 0.050 0.000 1.203 60 I CA 0.458 61.780 61.300 0.038 0.000 1.433 60 I CB 0.226 38.261 38.000 0.058 0.000 1.354 60 I HN 0.066 nan 8.210 nan 0.000 0.579 61 K N 6.186 126.628 120.400 0.070 0.000 2.156 61 K HA 0.529 4.849 4.320 0.001 0.000 0.250 61 K C -0.668 175.976 176.600 0.073 0.000 0.955 61 K CA -0.931 55.411 56.287 0.091 0.000 0.855 61 K CB 2.079 34.682 32.500 0.171 0.000 1.101 61 K HN 0.472 nan 8.250 nan 0.000 0.434 62 L N 1.787 123.045 121.223 0.058 0.000 2.331 62 L HA 0.325 4.665 4.340 0.001 0.000 0.278 62 L C 0.088 176.982 176.870 0.040 0.000 1.106 62 L CA 0.091 54.937 54.840 0.009 0.000 0.824 62 L CB 0.825 42.881 42.059 -0.006 0.000 1.142 62 L HN 0.804 nan 8.230 nan 0.000 0.443 63 G N 2.976 111.753 108.800 -0.037 0.000 2.524 63 G HA2 0.717 4.677 3.960 0.001 0.000 0.310 63 G HA3 0.717 4.677 3.960 0.001 0.000 0.310 63 G C -1.403 173.435 174.900 -0.102 0.000 1.279 63 G CA -0.360 44.733 45.100 -0.011 0.000 0.974 63 G HN 0.815 nan 8.290 nan 0.000 0.484 64 A N 0.684 123.472 122.820 -0.052 0.000 2.330 64 A HA 0.658 4.978 4.320 0.001 0.000 0.329 64 A C 0.595 178.104 177.584 -0.125 0.000 1.135 64 A CA -0.621 51.354 52.037 -0.103 0.000 0.817 64 A CB 1.570 20.596 19.000 0.044 0.000 1.269 64 A HN 0.632 nan 8.150 nan 0.000 0.469 65 Q N -0.026 119.613 119.800 -0.268 0.000 2.408 65 Q HA 0.140 4.481 4.340 0.001 0.000 0.205 65 Q C 0.256 176.213 176.000 -0.071 0.000 0.919 65 Q CA 0.449 56.130 55.803 -0.203 0.000 0.932 65 Q CB 0.313 28.861 28.738 -0.316 0.000 1.058 65 Q HN 0.755 nan 8.270 nan 0.000 0.517 66 N N -1.211 117.514 118.700 0.041 0.000 3.348 66 N HA 0.391 5.132 4.740 0.001 0.000 0.233 66 N C -2.231 173.459 175.510 0.299 0.000 1.440 66 N CA -0.436 52.724 53.050 0.183 0.000 0.887 66 N CB 1.923 40.526 38.487 0.194 0.000 1.410 66 N HN -0.099 nan 8.380 nan 0.000 0.502 67 V N 1.333 121.355 119.914 0.180 0.000 3.225 67 V HA 0.591 4.711 4.120 0.001 0.000 0.293 67 V C -1.662 174.466 176.094 0.056 0.000 1.405 67 V CA -0.634 61.726 62.300 0.100 0.000 1.038 67 V CB 1.813 33.668 31.823 0.055 0.000 1.123 67 V HN 0.638 nan 8.190 nan 0.000 0.447 68 F N 3.973 123.786 119.950 -0.227 0.000 2.411 68 F HA 0.613 5.140 4.527 0.001 0.000 0.324 68 F C 0.439 176.007 175.800 -0.386 0.000 1.086 68 F CA -0.677 57.059 58.000 -0.439 0.000 1.028 68 F CB 1.632 40.304 39.000 -0.547 0.000 1.284 68 F HN 0.658 nan 8.300 nan 0.000 0.501 69 Y N -0.315 119.314 120.300 -1.118 0.000 2.583 69 Y HA 0.494 5.044 4.550 0.001 0.000 0.294 69 Y C -0.451 175.064 175.900 -0.642 0.000 1.170 69 Y CA -0.726 56.905 58.100 -0.782 0.000 1.265 69 Y CB -1.057 36.926 38.460 -0.795 0.000 1.119 69 Y HN 0.230 nan 8.280 nan 0.000 0.522 70 E N 0.572 120.515 120.200 -0.429 0.000 2.266 70 E HA 0.146 4.497 4.350 0.001 0.000 0.268 70 E C -0.548 176.025 176.600 -0.045 0.000 0.879 70 E CA -0.329 55.981 56.400 -0.149 0.000 0.762 70 E CB 1.971 31.581 29.700 -0.150 0.000 1.199 70 E HN 0.198 nan 8.360 nan 0.000 0.422 71 D N 0.990 121.388 120.400 -0.003 0.000 2.219 71 D HA -0.117 4.524 4.640 0.001 0.000 0.205 71 D C 0.298 176.621 176.300 0.038 0.000 0.970 71 D CA 1.356 55.360 54.000 0.007 0.000 0.851 71 D CB 0.349 41.154 40.800 0.007 0.000 0.943 71 D HN 0.397 nan 8.370 nan 0.000 0.488 72 Q N -2.803 117.051 119.800 0.089 0.000 2.776 72 Q HA 0.571 4.912 4.340 0.001 0.000 0.289 72 Q C -0.539 175.612 176.000 0.252 0.000 0.912 72 Q CA -1.102 54.780 55.803 0.131 0.000 0.789 72 Q CB 1.435 30.220 28.738 0.078 0.000 1.498 72 Q HN 0.031 nan 8.270 nan 0.000 0.408 73 G N -0.277 108.687 108.800 0.273 0.000 2.359 73 G HA2 0.461 4.422 3.960 0.001 0.000 0.293 73 G HA3 0.461 4.422 3.960 0.001 0.000 0.293 73 G C -1.635 173.332 174.900 0.112 0.000 1.300 73 G CA -0.439 44.832 45.100 0.285 0.000 0.888 73 G HN 1.138 nan 8.290 nan 0.000 0.541 74 A N 0.016 122.669 122.820 -0.278 0.000 2.807 74 A HA 0.702 5.023 4.320 0.001 0.000 0.307 74 A C -0.771 176.345 177.584 -0.780 0.000 1.532 74 A CA -0.102 51.700 52.037 -0.392 0.000 1.215 74 A CB -1.081 17.719 19.000 -0.334 0.000 1.127 74 A HN 1.008 nan 8.150 nan 0.000 0.543 75 F N 1.081 120.958 119.950 -0.122 0.000 2.794 75 F HA 0.180 4.707 4.527 0.001 0.000 0.353 75 F C 0.611 176.273 175.800 -0.229 0.000 1.371 75 F CA -0.503 57.354 58.000 -0.239 0.000 1.173 75 F CB 0.789 39.511 39.000 -0.464 0.000 1.693 75 F HN 0.262 nan 8.300 nan 0.000 0.606 76 T N 1.054 115.566 114.554 -0.070 0.000 2.891 76 T HA 0.311 4.661 4.350 0.001 0.000 0.296 76 T C 1.241 175.888 174.700 -0.089 0.000 1.025 76 T CA 1.638 63.694 62.100 -0.073 0.000 1.149 76 T CB 0.590 69.415 68.868 -0.071 0.000 1.007 76 T HN 1.025 nan 8.240 nan 0.000 0.528 77 G N 2.702 111.444 108.800 -0.097 0.000 2.268 77 G HA2 -0.204 3.757 3.960 0.001 0.000 0.240 77 G HA3 -0.204 3.757 3.960 0.001 0.000 0.240 77 G C 0.064 174.860 174.900 -0.173 0.000 1.010 77 G CA -0.248 44.782 45.100 -0.117 0.000 0.618 77 G HN 0.648 nan 8.290 nan 0.000 0.516 78 E N 0.499 120.574 120.200 -0.208 0.000 2.318 78 E HA 0.585 4.936 4.350 0.001 0.000 0.265 78 E C 0.219 176.648 176.600 -0.285 0.000 1.069 78 E CA -0.437 55.795 56.400 -0.281 0.000 0.893 78 E CB 1.287 30.721 29.700 -0.444 0.000 1.076 78 E HN 0.249 nan 8.360 nan 0.000 0.414 79 I N 1.387 121.745 120.570 -0.352 0.000 2.404 79 I HA 0.119 4.289 4.170 0.001 0.000 0.293 79 I C 0.752 176.762 176.117 -0.178 0.000 0.992 79 I CA -0.598 60.480 61.300 -0.370 0.000 1.149 79 I CB 1.266 38.809 38.000 -0.762 0.000 1.315 79 I HN 0.393 nan 8.210 nan 0.000 0.446 80 S N 6.215 121.847 115.700 -0.113 0.000 2.652 80 S HA 0.481 4.952 4.470 0.001 0.000 0.270 80 S C -2.050 172.521 174.600 -0.049 0.000 1.243 80 S CA -1.054 57.115 58.200 -0.052 0.000 0.999 80 S CB 1.542 64.727 63.200 -0.025 0.000 0.973 80 S HN 0.384 nan 8.310 nan 0.000 0.544 81 P HA -0.024 nan 4.420 nan 0.000 0.217 81 P C 1.551 178.835 177.300 -0.026 0.000 1.150 81 P CA 0.867 63.947 63.100 -0.032 0.000 0.832 81 P CB -0.057 31.617 31.700 -0.042 0.000 0.787 82 L N -1.752 119.455 121.223 -0.026 0.000 1.990 82 L HA -0.231 4.110 4.340 0.001 0.000 0.213 82 L C 2.489 179.347 176.870 -0.020 0.000 1.072 82 L CA 1.879 56.706 54.840 -0.020 0.000 0.755 82 L CB -0.851 41.199 42.059 -0.016 0.000 0.889 82 L HN 0.019 nan 8.230 nan 0.000 0.432 83 M N -0.743 118.841 119.600 -0.028 0.000 2.202 83 M HA -0.239 4.242 4.480 0.001 0.000 0.262 83 M C 2.198 178.491 176.300 -0.012 0.000 1.063 83 M CA 1.662 56.944 55.300 -0.030 0.000 1.097 83 M CB -0.277 32.287 32.600 -0.061 0.000 1.382 83 M HN 0.250 nan 8.290 nan 0.000 0.413 84 L N -0.819 120.401 121.223 -0.004 0.000 2.095 84 L HA -0.177 4.164 4.340 0.001 0.000 0.204 84 L C 2.614 179.489 176.870 0.007 0.000 1.080 84 L CA 1.170 56.024 54.840 0.022 0.000 0.759 84 L CB -0.756 41.326 42.059 0.038 0.000 0.914 84 L HN 0.368 nan 8.230 nan 0.000 0.439 85 Q N 0.765 120.561 119.800 -0.006 0.000 2.002 85 Q HA -0.306 4.034 4.340 0.001 0.000 0.204 85 Q C 2.146 178.141 176.000 -0.009 0.000 0.988 85 Q CA 2.154 57.949 55.803 -0.013 0.000 0.843 85 Q CB -0.183 28.543 28.738 -0.020 0.000 0.908 85 Q HN 0.419 nan 8.270 nan 0.000 0.420 86 E N -0.015 120.180 120.200 -0.008 0.000 2.284 86 E HA -0.215 4.135 4.350 0.001 0.000 0.200 86 E C 1.557 178.157 176.600 -0.001 0.000 1.008 86 E CA 1.269 57.666 56.400 -0.005 0.000 0.829 86 E CB -0.139 29.558 29.700 -0.006 0.000 0.744 86 E HN 0.577 nan 8.360 nan 0.000 0.491 87 I N -0.652 119.920 120.570 0.003 0.000 3.728 87 I HA 0.104 4.274 4.170 0.001 0.000 0.307 87 I C 1.268 177.389 176.117 0.006 0.000 1.276 87 I CA 0.511 61.816 61.300 0.008 0.000 1.285 87 I CB 0.310 38.321 38.000 0.017 0.000 1.038 87 I HN 0.281 nan 8.210 nan 0.000 0.445 88 G N 1.900 110.701 108.800 0.001 0.000 2.165 88 G HA2 -0.198 3.763 3.960 0.001 0.000 0.226 88 G HA3 -0.198 3.763 3.960 0.001 0.000 0.226 88 G C 0.059 174.959 174.900 -0.000 0.000 1.035 88 G CA -0.289 44.810 45.100 -0.002 0.000 0.744 88 G HN 0.125 nan 8.290 nan 0.000 0.501 89 V N 0.375 120.289 119.914 0.000 0.000 2.488 89 V HA 0.273 4.394 4.120 0.001 0.000 0.277 89 V C 1.330 177.414 176.094 -0.017 0.000 1.046 89 V CA 0.507 62.810 62.300 0.006 0.000 0.986 89 V CB 1.408 33.242 31.823 0.018 0.000 0.989 89 V HN 0.521 nan 8.190 nan 0.000 0.475 90 E N 2.835 123.027 120.200 -0.013 0.000 2.201 90 E HA 0.086 4.436 4.350 0.001 0.000 0.193 90 E C -0.563 175.855 176.600 -0.303 0.000 0.957 90 E CA 0.614 56.926 56.400 -0.146 0.000 0.858 90 E CB 0.391 30.007 29.700 -0.140 0.000 0.816 90 E HN 0.684 nan 8.360 nan 0.000 0.475 91 Y N 0.013 120.308 120.300 -0.007 0.000 2.487 91 Y HA 0.431 4.982 4.550 0.001 0.000 0.337 91 Y C -0.214 175.679 175.900 -0.012 0.000 1.076 91 Y CA -0.980 57.118 58.100 -0.005 0.000 1.115 91 Y CB 1.804 40.266 38.460 0.003 0.000 1.235 91 Y HN -0.330 nan 8.280 nan 0.000 0.468 92 V N 3.895 123.899 119.914 0.149 0.000 2.612 92 V HA 0.340 4.461 4.120 0.001 0.000 0.301 92 V C -0.539 175.608 176.094 0.088 0.000 1.059 92 V CA -1.021 61.330 62.300 0.086 0.000 0.886 92 V CB 1.704 33.557 31.823 0.051 0.000 1.007 92 V HN 0.575 nan 8.190 nan 0.000 0.426 93 I N 5.409 126.020 120.570 0.069 0.000 2.416 93 I HA 0.513 4.683 4.170 0.001 0.000 0.288 93 I C -0.035 176.132 176.117 0.083 0.000 1.051 93 I CA -0.412 60.934 61.300 0.076 0.000 1.375 93 I CB 1.376 39.420 38.000 0.074 0.000 1.407 93 I HN 0.552 nan 8.210 nan 0.000 0.516 94 V N 2.131 122.093 119.914 0.080 0.000 2.789 94 V HA 0.895 5.016 4.120 0.001 0.000 0.311 94 V C 0.458 176.608 176.094 0.093 0.000 1.073 94 V CA -0.145 62.206 62.300 0.086 0.000 0.921 94 V CB 1.286 33.139 31.823 0.048 0.000 1.009 94 V HN 1.049 nan 8.190 nan 0.000 0.426 95 G N 1.735 110.613 108.800 0.129 0.000 2.147 95 G HA2 -0.243 3.718 3.960 0.001 0.000 0.244 95 G HA3 -0.243 3.718 3.960 0.001 0.000 0.244 95 G C 0.260 175.223 174.900 0.106 0.000 1.005 95 G CA 0.558 45.729 45.100 0.119 0.000 0.713 95 G HN 1.691 nan 8.290 nan 0.000 0.515 96 H N 0.926 120.032 119.070 0.059 0.000 2.928 96 H HA 0.326 4.883 4.556 0.001 0.000 0.338 96 H C 1.740 177.092 175.328 0.040 0.000 1.047 96 H CA 0.934 57.002 56.048 0.033 0.000 1.435 96 H CB 1.124 30.905 29.762 0.032 0.000 1.428 96 H HN 0.161 nan 8.280 nan 0.000 0.590 97 S N 3.358 119.007 115.700 -0.085 0.000 2.389 97 S HA -0.252 4.219 4.470 0.001 0.000 0.231 97 S C 1.769 176.485 174.600 0.195 0.000 1.052 97 S CA 2.112 60.331 58.200 0.031 0.000 1.053 97 S CB 0.001 63.134 63.200 -0.111 0.000 0.886 97 S HN 0.796 nan 8.310 nan 0.000 0.456 98 E N -0.088 120.372 120.200 0.433 0.000 2.085 98 E HA -0.120 4.230 4.350 0.001 0.000 0.194 98 E C 2.569 179.292 176.600 0.205 0.000 0.994 98 E CA 1.095 57.618 56.400 0.206 0.000 0.801 98 E CB -0.013 29.750 29.700 0.104 0.000 0.743 98 E HN 0.327 nan 8.360 nan 0.000 0.453 99 R N 0.505 121.196 120.500 0.318 0.000 2.075 99 R HA -0.030 4.311 4.340 0.001 0.000 0.232 99 R C 2.243 178.690 176.300 0.245 0.000 1.126 99 R CA 1.099 57.434 56.100 0.393 0.000 0.963 99 R CB -0.525 29.958 30.300 0.305 0.000 0.858 99 R HN 0.193 nan 8.270 nan 0.000 0.435 100 R N 0.365 120.966 120.500 0.167 0.000 2.070 100 R HA -0.039 4.302 4.340 0.001 0.000 0.233 100 R C 2.524 178.852 176.300 0.047 0.000 1.137 100 R CA 1.425 57.586 56.100 0.102 0.000 0.945 100 R CB -0.227 30.120 30.300 0.079 0.000 0.845 100 R HN 0.199 nan 8.270 nan 0.000 0.430 101 R N 0.347 120.858 120.500 0.018 0.000 2.052 101 R HA 0.026 4.367 4.340 0.001 0.000 0.226 101 R C 2.431 178.653 176.300 -0.130 0.000 1.145 101 R CA 1.224 57.301 56.100 -0.039 0.000 0.952 101 R CB -0.401 29.880 30.300 -0.032 0.000 0.847 101 R HN 0.200 nan 8.270 nan 0.000 0.431 102 I N 0.137 120.553 120.570 -0.256 0.000 2.286 102 I HA -0.183 3.987 4.170 0.001 0.000 0.245 102 I C 1.192 176.896 176.117 -0.688 0.000 1.104 102 I CA 1.286 62.251 61.300 -0.558 0.000 1.397 102 I CB -0.035 37.412 38.000 -0.921 0.000 1.072 102 I HN 0.017 nan 8.210 nan 0.000 0.417 103 F N 1.061 121.009 119.950 -0.003 0.000 2.660 103 F HA 0.205 4.733 4.527 0.001 0.000 0.302 103 F C 0.671 176.440 175.800 -0.052 0.000 1.103 103 F CA -0.590 57.397 58.000 -0.021 0.000 1.340 103 F CB -0.704 38.293 39.000 -0.005 0.000 1.048 103 F HN -0.126 nan 8.300 nan 0.000 0.551 104 K N 0.792 121.208 120.400 0.026 0.000 3.156 104 K HA -0.250 4.071 4.320 0.001 0.000 0.266 104 K C -0.582 175.993 176.600 -0.042 0.000 0.966 104 K CA 0.542 56.825 56.287 -0.008 0.000 0.719 104 K CB -1.675 30.809 32.500 -0.027 0.000 1.333 104 K HN 0.473 nan 8.250 nan 0.000 0.468 105 E N 2.083 122.287 120.200 0.006 0.000 2.229 105 E HA 0.040 4.391 4.350 0.001 0.000 0.283 105 E C 0.243 176.881 176.600 0.063 0.000 1.030 105 E CA -0.535 55.848 56.400 -0.028 0.000 0.836 105 E CB 0.796 30.591 29.700 0.158 0.000 1.068 105 E HN 0.233 nan 8.360 nan 0.000 0.401 106 D N 2.681 123.122 120.400 0.069 0.000 2.388 106 D HA 0.040 4.681 4.640 0.001 0.000 0.254 106 D C 0.280 176.680 176.300 0.168 0.000 1.111 106 D CA -0.496 53.568 54.000 0.106 0.000 0.993 106 D CB 1.123 41.971 40.800 0.081 0.000 1.118 106 D HN 0.207 nan 8.370 nan 0.000 0.502 107 D N 0.257 120.730 120.400 0.121 0.000 2.149 107 D HA -0.191 4.449 4.640 0.001 0.000 0.194 107 D C 1.622 177.997 176.300 0.126 0.000 1.001 107 D CA 1.412 55.480 54.000 0.113 0.000 0.849 107 D CB 0.202 41.048 40.800 0.077 0.000 0.939 107 D HN 0.554 nan 8.370 nan 0.000 0.449 108 E N -0.133 120.144 120.200 0.128 0.000 2.038 108 E HA -0.183 4.168 4.350 0.001 0.000 0.195 108 E C 2.116 178.807 176.600 0.153 0.000 1.000 108 E CA 0.520 56.989 56.400 0.114 0.000 0.803 108 E CB -0.333 29.430 29.700 0.106 0.000 0.750 108 E HN 0.213 nan 8.360 nan 0.000 0.448 109 F N 1.866 121.862 119.950 0.076 0.000 2.063 109 F HA -0.294 4.234 4.527 0.001 0.000 0.298 109 F C 2.229 178.102 175.800 0.121 0.000 1.109 109 F CA 1.401 59.489 58.000 0.147 0.000 1.212 109 F CB -0.192 38.914 39.000 0.178 0.000 0.973 109 F HN -0.025 nan 8.300 nan 0.000 0.480 110 I N 0.401 121.138 120.570 0.278 0.000 2.127 110 I HA -0.373 3.798 4.170 0.001 0.000 0.241 110 I C 2.424 178.563 176.117 0.036 0.000 1.075 110 I CA 1.830 63.219 61.300 0.148 0.000 1.334 110 I CB -1.663 36.421 38.000 0.140 0.000 1.040 110 I HN 0.342 nan 8.210 nan 0.000 0.405 111 N N 1.590 120.309 118.700 0.032 0.000 2.104 111 N HA -0.257 4.483 4.740 0.001 0.000 0.190 111 N C 2.024 177.489 175.510 -0.075 0.000 1.024 111 N CA 1.584 54.628 53.050 -0.009 0.000 0.853 111 N CB -0.119 38.392 38.487 0.041 0.000 1.008 111 N HN 0.274 nan 8.380 nan 0.000 0.424 112 R N 0.811 121.230 120.500 -0.135 0.000 2.189 112 R HA 0.035 4.375 4.340 0.001 0.000 0.223 112 R C 1.986 178.162 176.300 -0.207 0.000 1.092 112 R CA 1.102 57.032 56.100 -0.282 0.000 0.989 112 R CB 0.149 30.071 30.300 -0.631 0.000 0.876 112 R HN 0.223 nan 8.270 nan 0.000 0.457 113 K N -0.821 119.505 120.400 -0.124 0.000 2.186 113 K HA 0.018 4.339 4.320 0.001 0.000 0.202 113 K C 1.832 178.381 176.600 -0.084 0.000 1.052 113 K CA 0.885 57.115 56.287 -0.095 0.000 0.965 113 K CB 0.219 32.677 32.500 -0.069 0.000 0.746 113 K HN -0.010 nan 8.250 nan 0.000 0.457 114 V N 2.476 122.336 119.914 -0.089 0.000 2.255 114 V HA -0.308 3.813 4.120 0.001 0.000 0.247 114 V C 2.052 178.083 176.094 -0.105 0.000 1.051 114 V CA 1.840 64.075 62.300 -0.108 0.000 1.018 114 V CB -0.398 31.329 31.823 -0.159 0.000 0.641 114 V HN 0.312 nan 8.190 nan 0.000 0.445 115 K N 0.445 120.781 120.400 -0.106 0.000 1.991 115 K HA -0.160 4.161 4.320 0.001 0.000 0.212 115 K C 2.370 178.916 176.600 -0.089 0.000 1.049 115 K CA 1.577 57.807 56.287 -0.095 0.000 0.932 115 K CB -0.666 31.773 32.500 -0.103 0.000 0.717 115 K HN 0.428 nan 8.250 nan 0.000 0.441 116 A N 1.377 124.137 122.820 -0.099 0.000 1.940 116 A HA -0.204 4.117 4.320 0.001 0.000 0.221 116 A C 2.458 179.998 177.584 -0.072 0.000 1.190 116 A CA 2.078 54.062 52.037 -0.087 0.000 0.647 116 A CB -1.012 17.931 19.000 -0.095 0.000 0.821 116 A HN 0.129 nan 8.150 nan 0.000 0.457 117 V N -0.249 119.624 119.914 -0.069 0.000 2.427 117 V HA -0.215 3.906 4.120 0.001 0.000 0.248 117 V C 2.495 178.550 176.094 -0.066 0.000 1.051 117 V CA 1.824 64.088 62.300 -0.059 0.000 1.048 117 V CB -0.629 31.164 31.823 -0.050 0.000 0.666 117 V HN 0.574 nan 8.190 nan 0.000 0.456 118 L N -0.676 120.505 121.223 -0.069 0.000 2.109 118 L HA -0.075 4.265 4.340 0.001 0.000 0.207 118 L C 2.724 179.559 176.870 -0.057 0.000 1.086 118 L CA 1.009 55.810 54.840 -0.066 0.000 0.760 118 L CB -0.644 41.378 42.059 -0.063 0.000 0.910 118 L HN 0.298 nan 8.230 nan 0.000 0.437 119 E N 0.853 121.019 120.200 -0.057 0.000 2.065 119 E HA -0.237 4.113 4.350 0.001 0.000 0.201 119 E C 1.578 178.151 176.600 -0.045 0.000 1.016 119 E CA 1.438 57.809 56.400 -0.049 0.000 0.818 119 E CB -0.221 29.448 29.700 -0.052 0.000 0.749 119 E HN 0.205 nan 8.360 nan 0.000 0.453 120 K N -0.066 120.306 120.400 -0.048 0.000 2.665 120 K HA 0.150 4.470 4.320 0.001 0.000 0.214 120 K C 0.489 177.059 176.600 -0.051 0.000 1.032 120 K CA 0.519 56.780 56.287 -0.044 0.000 1.198 120 K CB -0.278 32.197 32.500 -0.041 0.000 0.941 120 K HN 0.299 nan 8.250 nan 0.000 0.491 121 G N 1.132 109.899 108.800 -0.055 0.000 2.341 121 G HA2 -0.322 3.639 3.960 0.001 0.000 0.292 121 G HA3 -0.322 3.639 3.960 0.001 0.000 0.292 121 G C -0.033 174.813 174.900 -0.090 0.000 1.021 121 G CA 0.535 45.596 45.100 -0.064 0.000 0.905 121 G HN 0.296 nan 8.290 nan 0.000 0.508 122 M N -0.601 118.939 119.600 -0.101 0.000 2.706 122 M HA 0.459 4.939 4.480 0.001 0.000 0.304 122 M C 0.266 176.463 176.300 -0.171 0.000 1.217 122 M CA -0.538 54.674 55.300 -0.147 0.000 0.922 122 M CB 1.849 34.383 32.600 -0.110 0.000 1.637 122 M HN 0.023 nan 8.290 nan 0.000 0.492 123 T N 3.350 117.733 114.554 -0.285 0.000 2.733 123 T HA 0.415 4.766 4.350 0.001 0.000 0.294 123 T C -2.488 172.180 174.700 -0.053 0.000 0.956 123 T CA -1.155 60.812 62.100 -0.223 0.000 0.987 123 T CB 0.480 69.086 68.868 -0.436 0.000 0.920 123 T HN 0.345 nan 8.240 nan 0.000 0.470 124 P HA 0.426 nan 4.420 nan 0.000 0.288 124 P C -0.764 176.579 177.300 0.070 0.000 1.267 124 P CA -0.582 62.529 63.100 0.019 0.000 0.815 124 P CB 1.183 32.857 31.700 -0.042 0.000 0.989 125 I N 4.058 124.684 120.570 0.093 0.000 2.388 125 I HA 0.174 4.345 4.170 0.001 0.000 0.281 125 I C 0.569 176.717 176.117 0.052 0.000 1.046 125 I CA -0.864 60.493 61.300 0.094 0.000 1.187 125 I CB 0.965 39.029 38.000 0.107 0.000 1.351 125 I HN 0.181 nan 8.210 nan 0.000 0.472 126 L N 6.445 127.684 121.223 0.028 0.000 2.361 126 L HA 0.291 4.632 4.340 0.001 0.000 0.278 126 L C -0.429 176.461 176.870 0.032 0.000 1.113 126 L CA 0.327 55.174 54.840 0.011 0.000 0.849 126 L CB 0.883 42.917 42.059 -0.041 0.000 1.155 126 L HN 0.633 nan 8.230 nan 0.000 0.452 127 C N 5.534 124.843 119.300 0.015 0.000 2.350 127 C HA 0.712 5.173 4.460 0.001 0.000 0.348 127 C C 0.366 175.353 174.990 -0.006 0.000 1.260 127 C CA -0.706 58.293 59.018 -0.031 0.000 1.966 127 C CB 1.098 28.767 27.740 -0.117 0.000 2.380 127 C HN 0.691 nan 8.230 nan 0.000 0.535 128 V N 0.747 120.662 119.914 0.002 0.000 3.114 128 V HA 1.098 5.219 4.120 0.001 0.000 0.308 128 V C -0.366 175.756 176.094 0.046 0.000 1.168 128 V CA -0.086 62.253 62.300 0.065 0.000 1.015 128 V CB 1.495 33.409 31.823 0.153 0.000 1.050 128 V HN 1.461 nan 8.190 nan 0.000 0.433 129 G N 1.495 110.339 108.800 0.073 0.000 2.386 129 G HA2 0.485 4.446 3.960 0.001 0.000 0.302 129 G HA3 0.485 4.446 3.960 0.001 0.000 0.302 129 G C -1.361 173.568 174.900 0.048 0.000 1.629 129 G CA -0.131 44.976 45.100 0.011 0.000 0.917 129 G HN 1.333 nan 8.290 nan 0.000 0.676 130 E N 0.110 120.387 120.200 0.128 0.000 2.250 130 E HA 0.680 5.030 4.350 0.001 0.000 0.265 130 E C 0.322 177.034 176.600 0.188 0.000 1.033 130 E CA -0.258 56.233 56.400 0.151 0.000 0.888 130 E CB 1.393 31.207 29.700 0.190 0.000 1.151 130 E HN 0.775 nan 8.360 nan 0.000 0.412 131 T N -0.782 113.878 114.554 0.177 0.000 2.902 131 T HA 0.201 4.551 4.350 0.001 0.000 0.280 131 T C 1.248 176.111 174.700 0.271 0.000 0.992 131 T CA -0.701 61.522 62.100 0.204 0.000 1.015 131 T CB 0.977 69.909 68.868 0.107 0.000 1.044 131 T HN 0.424 nan 8.240 nan 0.000 0.520 132 L N 0.697 122.073 121.223 0.254 0.000 2.013 132 L HA -0.075 4.266 4.340 0.001 0.000 0.212 132 L C 2.671 179.539 176.870 -0.003 0.000 1.073 132 L CA 2.284 57.159 54.840 0.058 0.000 0.753 132 L CB -1.028 41.051 42.059 0.034 0.000 0.890 132 L HN 0.998 nan 8.230 nan 0.000 0.432 133 E N -0.594 119.624 120.200 0.030 0.000 2.058 133 E HA -0.281 4.070 4.350 0.001 0.000 0.194 133 E C 1.973 178.583 176.600 0.017 0.000 0.997 133 E CA 1.775 58.183 56.400 0.013 0.000 0.801 133 E CB -0.152 29.561 29.700 0.022 0.000 0.746 133 E HN 0.705 nan 8.360 nan 0.000 0.450 134 E N 0.111 120.337 120.200 0.044 0.000 2.077 134 E HA -0.223 4.127 4.350 0.001 0.000 0.193 134 E C 2.298 178.918 176.600 0.032 0.000 0.989 134 E CA 1.002 57.430 56.400 0.046 0.000 0.800 134 E CB -0.195 29.547 29.700 0.069 0.000 0.746 134 E HN 0.178 nan 8.360 nan 0.000 0.452 135 R N 1.431 121.950 120.500 0.033 0.000 2.091 135 R HA -0.188 4.152 4.340 0.001 0.000 0.238 135 R C 1.852 178.121 176.300 -0.051 0.000 1.136 135 R CA 1.699 57.790 56.100 -0.016 0.000 0.959 135 R CB 0.010 30.255 30.300 -0.092 0.000 0.856 135 R HN 0.181 nan 8.270 nan 0.000 0.437 136 E N 0.240 120.403 120.200 -0.061 0.000 2.150 136 E HA -0.155 4.196 4.350 0.001 0.000 0.193 136 E C 1.722 178.308 176.600 -0.023 0.000 0.985 136 E CA 1.085 57.452 56.400 -0.055 0.000 0.814 136 E CB 0.072 29.737 29.700 -0.058 0.000 0.752 136 E HN 0.363 nan 8.360 nan 0.000 0.466 137 K N -0.291 120.105 120.400 -0.007 0.000 2.504 137 K HA 0.005 4.326 4.320 0.001 0.000 0.195 137 K C 0.920 177.530 176.600 0.016 0.000 1.036 137 K CA 0.528 56.818 56.287 0.005 0.000 0.984 137 K CB 0.332 32.839 32.500 0.012 0.000 0.788 137 K HN 0.253 nan 8.250 nan 0.000 0.488 138 G N 1.138 109.951 108.800 0.021 0.000 2.132 138 G HA2 -0.225 3.736 3.960 0.001 0.000 0.228 138 G HA3 -0.225 3.736 3.960 0.001 0.000 0.228 138 G C 0.353 175.295 174.900 0.070 0.000 1.000 138 G CA -0.239 44.889 45.100 0.048 0.000 0.693 138 G HN 0.243 nan 8.290 nan 0.000 0.515 139 L N 0.653 121.905 121.223 0.048 0.000 2.667 139 L HA 0.152 4.493 4.340 0.001 0.000 0.232 139 L C 2.550 179.436 176.870 0.026 0.000 1.138 139 L CA 0.663 55.535 54.840 0.053 0.000 0.921 139 L CB -0.169 41.918 42.059 0.046 0.000 1.180 139 L HN 0.237 nan 8.230 nan 0.000 0.487 140 T N 0.445 114.977 114.554 -0.036 0.000 2.624 140 T HA -0.237 4.114 4.350 0.001 0.000 0.268 140 T C 1.537 176.040 174.700 -0.327 0.000 1.041 140 T CA 2.026 64.009 62.100 -0.196 0.000 1.159 140 T CB -0.334 68.279 68.868 -0.424 0.000 0.863 140 T HN 0.195 nan 8.240 nan 0.000 0.434 141 F N 0.741 120.555 119.950 -0.227 0.000 2.128 141 F HA 0.011 4.538 4.527 0.001 0.000 0.295 141 F C 2.907 178.609 175.800 -0.163 0.000 1.100 141 F CA 0.234 57.945 58.000 -0.483 0.000 1.260 141 F CB -1.083 37.387 39.000 -0.883 0.000 1.009 141 F HN 0.178 nan 8.300 nan 0.000 0.476 142 C N -0.377 118.999 119.300 0.127 0.000 2.432 142 C HA -0.075 4.386 4.460 0.001 0.000 0.280 142 C C 2.869 177.932 174.990 0.123 0.000 1.353 142 C CA 0.517 59.619 59.018 0.139 0.000 1.766 142 C CB -0.934 26.868 27.740 0.104 0.000 1.924 142 C HN 0.303 nan 8.230 nan 0.000 0.509 143 V N 0.218 120.186 119.914 0.089 0.000 2.323 143 V HA -0.151 3.970 4.120 0.001 0.000 0.244 143 V C 2.395 178.560 176.094 0.118 0.000 1.041 143 V CA 1.899 64.253 62.300 0.089 0.000 1.025 143 V CB -0.556 31.311 31.823 0.073 0.000 0.656 143 V HN 0.422 nan 8.190 nan 0.000 0.451 144 V N 0.047 120.036 119.914 0.126 0.000 2.427 144 V HA -0.272 3.849 4.120 0.001 0.000 0.248 144 V C 2.424 178.663 176.094 0.241 0.000 1.051 144 V CA 2.277 64.684 62.300 0.178 0.000 1.048 144 V CB -0.531 31.386 31.823 0.156 0.000 0.666 144 V HN 0.682 nan 8.190 nan 0.000 0.456 145 E N 0.567 120.954 120.200 0.311 0.000 2.077 145 E HA -0.292 4.058 4.350 0.001 0.000 0.193 145 E C 2.290 179.003 176.600 0.188 0.000 0.989 145 E CA 1.702 58.280 56.400 0.297 0.000 0.800 145 E CB -0.128 29.790 29.700 0.364 0.000 0.746 145 E HN 0.594 nan 8.360 nan 0.000 0.452 146 K N 0.183 120.676 120.400 0.155 0.000 2.026 146 K HA -0.227 4.093 4.320 0.001 0.000 0.208 146 K C 2.243 178.914 176.600 0.118 0.000 1.048 146 K CA 1.829 58.183 56.287 0.112 0.000 0.929 146 K CB -0.024 32.528 32.500 0.087 0.000 0.713 146 K HN 0.184 nan 8.250 nan 0.000 0.439 147 Q N 0.167 120.045 119.800 0.130 0.000 2.050 147 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 147 Q C 2.221 178.324 176.000 0.172 0.000 0.980 147 Q CA 1.790 57.671 55.803 0.131 0.000 0.840 147 Q CB -0.122 28.690 28.738 0.123 0.000 0.898 147 Q HN 0.172 nan 8.270 nan 0.000 0.424 148 V N 1.114 121.156 119.914 0.213 0.000 2.295 148 V HA -0.269 3.852 4.120 0.001 0.000 0.246 148 V C 2.272 178.594 176.094 0.380 0.000 1.049 148 V CA 1.879 64.370 62.300 0.319 0.000 1.024 148 V CB -0.582 31.383 31.823 0.237 0.000 0.648 148 V HN 0.297 nan 8.190 nan 0.000 0.447 149 R N -0.264 120.381 120.500 0.242 0.000 2.091 149 R HA -0.147 4.193 4.340 0.001 0.000 0.238 149 R C 2.361 178.799 176.300 0.229 0.000 1.136 149 R CA 1.486 57.720 56.100 0.224 0.000 0.959 149 R CB -0.312 30.065 30.300 0.128 0.000 0.856 149 R HN 0.555 nan 8.270 nan 0.000 0.437 150 E N -0.378 119.914 120.200 0.153 0.000 2.150 150 E HA -0.111 4.240 4.350 0.001 0.000 0.193 150 E C 2.038 178.729 176.600 0.152 0.000 0.985 150 E CA 1.282 57.745 56.400 0.105 0.000 0.814 150 E CB -0.155 29.584 29.700 0.065 0.000 0.752 150 E HN 0.490 nan 8.360 nan 0.000 0.466 151 G N 0.133 109.030 108.800 0.161 0.000 2.402 151 G HA2 -0.200 3.760 3.960 0.001 0.000 0.216 151 G HA3 -0.200 3.760 3.960 0.001 0.000 0.216 151 G C 1.208 176.084 174.900 -0.040 0.000 1.162 151 G CA 0.203 45.326 45.100 0.038 0.000 0.777 151 G HN 0.152 nan 8.290 nan 0.000 0.539 152 F N -0.883 119.156 119.950 0.147 0.000 2.743 152 F HA 0.329 4.856 4.527 0.001 0.000 0.297 152 F C 0.823 176.749 175.800 0.209 0.000 1.131 152 F CA -1.272 56.831 58.000 0.172 0.000 1.426 152 F CB -0.282 38.851 39.000 0.222 0.000 1.116 152 F HN 0.003 nan 8.300 nan 0.000 0.583 153 Y N 1.759 122.184 120.300 0.207 0.000 2.916 153 Y HA 0.207 4.757 4.550 0.001 0.000 0.344 153 Y C 1.232 177.183 175.900 0.084 0.000 1.282 153 Y CA 0.655 58.828 58.100 0.123 0.000 1.604 153 Y CB -0.074 38.431 38.460 0.075 0.000 1.207 153 Y HN 0.344 nan 8.280 nan 0.000 0.561 154 G N 4.437 113.055 108.800 -0.303 0.000 2.157 154 G HA2 -0.227 3.734 3.960 0.001 0.000 0.239 154 G HA3 -0.227 3.734 3.960 0.001 0.000 0.239 154 G C -0.329 174.534 174.900 -0.062 0.000 0.982 154 G CA 0.012 44.945 45.100 -0.278 0.000 0.650 154 G HN 0.663 nan 8.290 nan 0.000 0.527 155 L N 1.476 122.748 121.223 0.081 0.000 2.322 155 L HA 0.548 4.888 4.340 0.001 0.000 0.279 155 L C 0.309 177.325 176.870 0.243 0.000 1.036 155 L CA -0.789 54.142 54.840 0.152 0.000 0.807 155 L CB 1.261 43.456 42.059 0.227 0.000 1.226 155 L HN 0.411 nan 8.230 nan 0.000 0.433 156 D N 0.708 121.214 120.400 0.177 0.000 2.294 156 D HA 0.125 4.766 4.640 0.001 0.000 0.250 156 D C 0.781 177.247 176.300 0.277 0.000 1.058 156 D CA -0.819 53.309 54.000 0.213 0.000 0.950 156 D CB 1.157 42.013 40.800 0.094 0.000 1.158 156 D HN 0.386 nan 8.370 nan 0.000 0.453 157 K N -0.263 120.344 120.400 0.345 0.000 2.163 157 K HA -0.295 4.026 4.320 0.001 0.000 0.210 157 K C 1.280 177.899 176.600 0.032 0.000 1.048 157 K CA 1.564 57.986 56.287 0.224 0.000 0.928 157 K CB 0.067 32.696 32.500 0.215 0.000 0.716 157 K HN 0.439 nan 8.250 nan 0.000 0.459 158 E N 0.320 120.549 120.200 0.049 0.000 2.158 158 E HA -0.126 4.224 4.350 0.001 0.000 0.191 158 E C 1.827 178.429 176.600 0.004 0.000 0.982 158 E CA 1.081 57.490 56.400 0.016 0.000 0.823 158 E CB 0.107 29.818 29.700 0.019 0.000 0.766 158 E HN 0.492 nan 8.360 nan 0.000 0.468 159 E N 0.769 120.980 120.200 0.019 0.000 2.060 159 E HA 0.003 4.354 4.350 0.001 0.000 0.189 159 E C 2.083 178.692 176.600 0.016 0.000 0.974 159 E CA 0.703 57.110 56.400 0.012 0.000 0.808 159 E CB -0.100 29.612 29.700 0.020 0.000 0.768 159 E HN 0.136 nan 8.360 nan 0.000 0.453 160 A N 1.952 124.784 122.820 0.019 0.000 1.986 160 A HA -0.271 4.049 4.320 0.001 0.000 0.220 160 A C 1.936 179.514 177.584 -0.009 0.000 1.171 160 A CA 1.555 53.612 52.037 0.034 0.000 0.640 160 A CB -0.416 18.321 19.000 -0.438 0.000 0.811 160 A HN 0.058 nan 8.150 nan 0.000 0.451 161 K N -0.874 119.485 120.400 -0.068 0.000 2.147 161 K HA -0.110 4.210 4.320 0.001 0.000 0.205 161 K C 2.185 178.792 176.600 0.011 0.000 1.049 161 K CA 1.396 57.657 56.287 -0.042 0.000 0.936 161 K CB -0.126 32.352 32.500 -0.037 0.000 0.722 161 K HN 0.467 nan 8.250 nan 0.000 0.446 162 R N 0.488 120.997 120.500 0.016 0.000 2.153 162 R HA 0.024 4.365 4.340 0.001 0.000 0.218 162 R C 0.585 176.909 176.300 0.040 0.000 1.072 162 R CA 0.151 56.261 56.100 0.017 0.000 0.990 162 R CB -0.030 30.263 30.300 -0.012 0.000 0.889 162 R HN -0.082 nan 8.270 nan 0.000 0.452 163 V N 1.847 121.796 119.914 0.059 0.000 2.763 163 V HA -0.007 4.114 4.120 0.001 0.000 0.306 163 V C 0.329 176.502 176.094 0.132 0.000 1.059 163 V CA 0.260 62.594 62.300 0.058 0.000 1.138 163 V CB 1.311 33.132 31.823 -0.003 0.000 0.940 163 V HN -0.079 nan 8.190 nan 0.000 0.489 164 V N 6.081 126.068 119.914 0.121 0.000 2.513 164 V HA 0.513 4.634 4.120 0.001 0.000 0.299 164 V C -0.067 176.111 176.094 0.139 0.000 1.035 164 V CA -0.493 61.899 62.300 0.153 0.000 0.889 164 V CB 1.835 33.769 31.823 0.184 0.000 0.988 164 V HN 0.633 nan 8.190 nan 0.000 0.440 165 I N 3.135 123.797 120.570 0.153 0.000 2.493 165 I HA 0.776 4.947 4.170 0.001 0.000 0.298 165 I C 0.083 176.262 176.117 0.104 0.000 0.998 165 I CA -0.597 60.786 61.300 0.139 0.000 1.137 165 I CB 1.982 40.081 38.000 0.165 0.000 1.310 165 I HN 0.699 nan 8.210 nan 0.000 0.445 166 A N 5.404 128.268 122.820 0.073 0.000 2.375 166 A HA 0.403 4.723 4.320 0.001 0.000 0.291 166 A C -1.418 176.174 177.584 0.013 0.000 1.160 166 A CA -0.364 51.699 52.037 0.044 0.000 0.747 166 A CB 0.563 19.566 19.000 0.005 0.000 1.170 166 A HN 0.598 nan 8.150 nan 0.000 0.458 167 Y N 2.335 122.560 120.300 -0.124 0.000 2.535 167 Y HA 0.395 4.945 4.550 0.001 0.000 0.349 167 Y C -0.033 175.720 175.900 -0.246 0.000 0.992 167 Y CA -0.265 57.739 58.100 -0.161 0.000 1.248 167 Y CB 0.545 38.890 38.460 -0.192 0.000 1.124 167 Y HN 0.640 nan 8.280 nan 0.000 0.520 168 E N 9.153 128.931 120.200 -0.704 0.000 2.121 168 E HA 0.208 4.559 4.350 0.001 0.000 0.255 168 E C -2.590 173.452 176.600 -0.931 0.000 0.906 168 E CA -2.257 53.657 56.400 -0.811 0.000 0.745 168 E CB 0.881 30.237 29.700 -0.573 0.000 1.155 168 E HN 0.489 nan 8.360 nan 0.000 0.424 169 P HA -0.051 nan 4.420 nan 0.000 0.260 169 P C 1.213 177.980 177.300 -0.889 0.000 1.207 169 P CA 0.125 62.531 63.100 -1.158 0.000 0.780 169 P CB 1.048 31.819 31.700 -1.548 0.000 0.789 170 V N 4.600 124.220 119.914 -0.490 0.000 2.313 170 V HA -0.225 3.895 4.120 0.001 0.000 0.253 170 V C 2.181 178.177 176.094 -0.163 0.000 1.070 170 V CA 2.183 64.333 62.300 -0.250 0.000 1.057 170 V CB -1.421 30.355 31.823 -0.079 0.000 0.653 170 V HN 0.702 nan 8.190 nan 0.000 0.450 171 W N 0.082 121.354 121.300 -0.047 0.000 2.848 171 W HA 0.282 4.943 4.660 0.001 0.000 0.241 171 W C 1.274 177.787 176.519 -0.010 0.000 1.289 171 W CA 0.629 57.963 57.345 -0.019 0.000 1.396 171 W CB -0.616 28.842 29.460 -0.003 0.000 1.138 171 W HN 0.358 nan 8.180 nan 0.000 0.677 172 A N 0.603 123.245 122.820 -0.297 0.000 2.603 172 A HA 0.336 4.656 4.320 0.001 0.000 0.277 172 A C 0.200 177.677 177.584 -0.179 0.000 1.158 172 A CA -0.433 51.468 52.037 -0.226 0.000 0.962 172 A CB -0.333 18.348 19.000 -0.532 0.000 1.189 172 A HN 0.161 nan 8.150 nan 0.000 0.552 173 I N 0.741 121.214 120.570 -0.162 0.000 2.337 173 I HA 0.368 4.538 4.170 0.001 0.000 0.291 173 I C 1.538 177.638 176.117 -0.029 0.000 1.046 173 I CA 0.643 61.879 61.300 -0.107 0.000 1.324 173 I CB 0.821 38.765 38.000 -0.092 0.000 1.409 173 I HN 0.427 nan 8.210 nan 0.000 0.494 174 G N 4.346 113.138 108.800 -0.014 0.000 2.238 174 G HA2 -0.396 3.564 3.960 0.001 0.000 0.270 174 G HA3 -0.396 3.564 3.960 0.001 0.000 0.270 174 G C 1.013 175.925 174.900 0.019 0.000 0.977 174 G CA 1.092 46.196 45.100 0.008 0.000 0.639 174 G HN 0.695 nan 8.290 nan 0.000 0.544 175 T N -2.072 112.499 114.554 0.028 0.000 3.085 175 T HA 0.381 4.731 4.350 0.001 0.000 0.263 175 T C 2.590 177.324 174.700 0.057 0.000 1.127 175 T CA 1.568 63.699 62.100 0.051 0.000 1.103 175 T CB -0.000 68.919 68.868 0.085 0.000 0.921 175 T HN 2.188 nan 8.240 nan 0.000 0.510 176 G N 1.789 110.618 108.800 0.049 0.000 2.212 176 G HA2 -0.337 3.624 3.960 0.001 0.000 0.266 176 G HA3 -0.337 3.624 3.960 0.001 0.000 0.266 176 G C 0.284 175.233 174.900 0.082 0.000 0.978 176 G CA 0.209 45.341 45.100 0.054 0.000 0.632 176 G HN 0.781 nan 8.290 nan 0.000 0.537 177 R N 0.957 121.526 120.500 0.114 0.000 2.408 177 R HA 0.488 4.829 4.340 0.001 0.000 0.308 177 R C 0.481 176.911 176.300 0.216 0.000 1.210 177 R CA -0.347 55.856 56.100 0.173 0.000 1.115 177 R CB 0.225 30.661 30.300 0.227 0.000 1.127 177 R HN 0.138 nan 8.270 nan 0.000 0.523 178 V N 2.896 122.918 119.914 0.181 0.000 2.881 178 V HA 0.300 4.421 4.120 0.001 0.000 0.303 178 V C 0.824 177.071 176.094 0.256 0.000 1.070 178 V CA -0.680 61.736 62.300 0.194 0.000 1.074 178 V CB 1.293 33.202 31.823 0.144 0.000 1.012 178 V HN 0.807 nan 8.190 nan 0.000 0.482 179 A N 2.459 125.428 122.820 0.248 0.000 2.354 179 A HA 0.583 4.903 4.320 0.001 0.000 0.269 179 A C 0.714 178.367 177.584 0.115 0.000 1.109 179 A CA 0.048 52.292 52.037 0.346 0.000 0.800 179 A CB 0.223 19.463 19.000 0.400 0.000 1.045 179 A HN 1.131 nan 8.150 nan 0.000 0.489 180 T N 0.289 114.919 114.554 0.126 0.000 2.855 180 T HA 0.242 4.593 4.350 0.001 0.000 0.314 180 T C -1.877 172.813 174.700 -0.017 0.000 1.077 180 T CA -0.722 61.402 62.100 0.039 0.000 1.095 180 T CB 0.285 69.182 68.868 0.048 0.000 0.987 180 T HN 0.346 nan 8.240 nan 0.000 0.546 181 P HA -0.077 nan 4.420 nan 0.000 0.219 181 P C 1.509 178.784 177.300 -0.041 0.000 1.146 181 P CA 0.914 63.956 63.100 -0.097 0.000 0.808 181 P CB 0.033 31.678 31.700 -0.092 0.000 0.779 182 Q N -0.456 119.343 119.800 -0.001 0.000 2.046 182 Q HA -0.157 4.184 4.340 0.001 0.000 0.200 182 Q C 2.262 178.301 176.000 0.064 0.000 0.975 182 Q CA 1.576 57.395 55.803 0.027 0.000 0.836 182 Q CB -0.940 27.816 28.738 0.030 0.000 0.896 182 Q HN 0.408 nan 8.270 nan 0.000 0.428 183 Q N -0.222 119.634 119.800 0.093 0.000 2.119 183 Q HA -0.041 4.299 4.340 0.001 0.000 0.201 183 Q C 2.094 178.210 176.000 0.192 0.000 0.972 183 Q CA 1.163 57.061 55.803 0.159 0.000 0.847 183 Q CB -0.246 28.635 28.738 0.238 0.000 0.903 183 Q HN 0.410 nan 8.270 nan 0.000 0.433 184 A N 1.147 124.056 122.820 0.150 0.000 1.858 184 A HA -0.283 4.038 4.320 0.001 0.000 0.216 184 A C 2.102 179.814 177.584 0.213 0.000 1.190 184 A CA 1.772 53.936 52.037 0.211 0.000 0.617 184 A CB -0.643 18.298 19.000 -0.097 0.000 0.827 184 A HN 0.277 nan 8.150 nan 0.000 0.443 185 Q N 0.140 119.978 119.800 0.063 0.000 2.096 185 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 185 Q C 1.932 178.019 176.000 0.144 0.000 0.982 185 Q CA 2.420 58.261 55.803 0.064 0.000 0.850 185 Q CB -0.437 28.307 28.738 0.011 0.000 0.901 185 Q HN 0.762 nan 8.270 nan 0.000 0.422 186 E N -1.159 119.124 120.200 0.139 0.000 2.097 186 E HA -0.184 4.167 4.350 0.001 0.000 0.196 186 E C 1.691 178.424 176.600 0.220 0.000 1.000 186 E CA 1.667 58.174 56.400 0.179 0.000 0.804 186 E CB 0.044 29.850 29.700 0.177 0.000 0.740 186 E HN 0.329 nan 8.360 nan 0.000 0.454 187 V N 0.086 120.056 119.914 0.094 0.000 2.407 187 V HA -0.174 3.946 4.120 0.001 0.000 0.245 187 V C 1.955 178.066 176.094 0.029 0.000 1.041 187 V CA 2.018 64.269 62.300 -0.081 0.000 1.040 187 V CB -0.693 30.755 31.823 -0.625 0.000 0.671 187 V HN 0.325 nan 8.190 nan 0.000 0.455 188 H N 0.664 119.722 119.070 -0.020 0.000 2.319 188 H HA -0.116 4.440 4.556 0.001 0.000 0.299 188 H C 2.290 177.659 175.328 0.068 0.000 1.092 188 H CA 2.046 58.118 56.048 0.040 0.000 1.302 188 H CB -0.473 29.333 29.762 0.074 0.000 1.373 188 H HN 0.420 nan 8.280 nan 0.000 0.497 189 A N 0.410 123.364 122.820 0.223 0.000 1.865 189 A HA -0.225 4.096 4.320 0.001 0.000 0.217 189 A C 2.248 179.919 177.584 0.144 0.000 1.191 189 A CA 1.717 53.848 52.037 0.156 0.000 0.623 189 A CB -1.181 17.911 19.000 0.152 0.000 0.826 189 A HN 0.482 nan 8.150 nan 0.000 0.444 190 F N 0.888 120.898 119.950 0.099 0.000 2.091 190 F HA -0.224 4.304 4.527 0.001 0.000 0.299 190 F C 1.974 177.813 175.800 0.064 0.000 1.103 190 F CA 1.941 60.012 58.000 0.118 0.000 1.228 190 F CB -0.303 38.869 39.000 0.286 0.000 0.984 190 F HN 0.210 nan 8.300 nan 0.000 0.477 191 I N -0.100 120.450 120.570 -0.033 0.000 2.286 191 I HA -0.303 3.867 4.170 0.001 0.000 0.248 191 I C 2.637 178.639 176.117 -0.190 0.000 1.115 191 I CA 1.576 62.781 61.300 -0.159 0.000 1.392 191 I CB -0.554 37.417 38.000 -0.049 0.000 1.065 191 I HN 0.135 nan 8.210 nan 0.000 0.418 192 R N 1.322 121.763 120.500 -0.098 0.000 2.075 192 R HA -0.196 4.145 4.340 0.001 0.000 0.232 192 R C 2.377 178.605 176.300 -0.121 0.000 1.126 192 R CA 1.539 57.592 56.100 -0.079 0.000 0.963 192 R CB -0.115 30.179 30.300 -0.010 0.000 0.858 192 R HN 0.177 nan 8.270 nan 0.000 0.435 193 K N 0.413 120.725 120.400 -0.147 0.000 2.009 193 K HA -0.164 4.156 4.320 0.001 0.000 0.210 193 K C 2.042 178.514 176.600 -0.212 0.000 1.049 193 K CA 1.494 57.690 56.287 -0.151 0.000 0.929 193 K CB -0.282 32.135 32.500 -0.138 0.000 0.714 193 K HN 0.213 nan 8.250 nan 0.000 0.440 194 L N 1.288 122.284 121.223 -0.379 0.000 2.012 194 L HA -0.208 4.132 4.340 0.001 0.000 0.210 194 L C 2.162 178.911 176.870 -0.203 0.000 1.073 194 L CA 1.530 56.159 54.840 -0.351 0.000 0.748 194 L CB -0.744 40.979 42.059 -0.559 0.000 0.891 194 L HN 0.334 nan 8.230 nan 0.000 0.431 195 L N 0.401 121.501 121.223 -0.205 0.000 2.043 195 L HA -0.219 4.122 4.340 0.001 0.000 0.212 195 L C 3.055 179.891 176.870 -0.056 0.000 1.075 195 L CA 2.232 56.967 54.840 -0.175 0.000 0.752 195 L CB -1.427 40.504 42.059 -0.213 0.000 0.891 195 L HN 0.537 nan 8.230 nan 0.000 0.432 196 S N -1.615 114.048 115.700 -0.062 0.000 2.387 196 S HA -0.151 4.320 4.470 0.001 0.000 0.226 196 S C 1.715 176.310 174.600 -0.007 0.000 1.026 196 S CA 0.759 58.950 58.200 -0.014 0.000 0.972 196 S CB -0.409 62.772 63.200 -0.031 0.000 0.814 196 S HN 0.476 nan 8.310 nan 0.000 0.477 197 E N 0.860 121.032 120.200 -0.047 0.000 2.265 197 E HA -0.014 4.337 4.350 0.001 0.000 0.196 197 E C 1.913 178.474 176.600 -0.065 0.000 0.996 197 E CA 1.222 57.590 56.400 -0.053 0.000 0.832 197 E CB -0.266 29.393 29.700 -0.068 0.000 0.756 197 E HN 0.672 nan 8.360 nan 0.000 0.491 198 M N -1.241 118.326 119.600 -0.055 0.000 2.435 198 M HA 0.012 4.493 4.480 0.001 0.000 0.265 198 M C 0.751 176.818 176.300 -0.388 0.000 1.104 198 M CA 1.018 56.221 55.300 -0.162 0.000 1.140 198 M CB 0.286 32.846 32.600 -0.066 0.000 1.372 198 M HN 0.074 nan 8.290 nan 0.000 0.456 199 Y N 0.191 120.441 120.300 -0.083 0.000 3.034 199 Y HA 0.233 4.784 4.550 0.001 0.000 0.139 199 Y C -0.347 175.522 175.900 -0.050 0.000 0.876 199 Y CA -0.677 57.386 58.100 -0.062 0.000 1.866 199 Y CB 0.056 38.473 38.460 -0.072 0.000 1.273 199 Y HN 0.139 nan 8.280 nan 0.000 0.317 200 D N -1.760 118.731 120.400 0.153 0.000 2.653 200 D HA 0.177 4.817 4.640 0.001 0.000 0.258 200 D C -0.355 175.963 176.300 0.031 0.000 1.252 200 D CA -0.598 53.438 54.000 0.060 0.000 0.777 200 D CB 0.687 41.520 40.800 0.054 0.000 1.339 200 D HN 0.208 nan 8.370 nan 0.000 0.422 201 E N -0.252 119.954 120.200 0.011 0.000 2.219 201 E HA -0.266 4.084 4.350 0.001 0.000 0.198 201 E C 1.228 177.827 176.600 -0.002 0.000 0.998 201 E CA 1.283 57.682 56.400 -0.000 0.000 0.818 201 E CB 0.184 29.883 29.700 -0.001 0.000 0.741 201 E HN 0.603 nan 8.360 nan 0.000 0.477 202 E N 0.252 120.455 120.200 0.005 0.000 2.015 202 E HA -0.161 4.190 4.350 0.001 0.000 0.191 202 E C 1.960 178.552 176.600 -0.013 0.000 0.991 202 E CA 1.607 58.007 56.400 0.001 0.000 0.802 202 E CB 0.094 29.799 29.700 0.008 0.000 0.759 202 E HN 0.110 nan 8.360 nan 0.000 0.447 203 T N 0.953 115.493 114.554 -0.022 0.000 2.684 203 T HA -0.176 4.174 4.350 0.001 0.000 0.267 203 T C 1.889 176.534 174.700 -0.092 0.000 1.036 203 T CA 1.491 63.542 62.100 -0.080 0.000 1.148 203 T CB -0.427 68.347 68.868 -0.157 0.000 0.863 203 T HN 0.351 nan 8.240 nan 0.000 0.436 204 A N 1.188 123.965 122.820 -0.072 0.000 1.986 204 A HA 0.013 4.334 4.320 0.001 0.000 0.220 204 A C 2.532 180.092 177.584 -0.039 0.000 1.171 204 A CA 1.944 53.938 52.037 -0.071 0.000 0.640 204 A CB -1.189 17.780 19.000 -0.053 0.000 0.811 204 A HN 0.547 nan 8.150 nan 0.000 0.451 205 G N -1.743 107.044 108.800 -0.022 0.000 2.623 205 G HA2 0.104 4.064 3.960 0.001 0.000 0.214 205 G HA3 0.104 4.064 3.960 0.001 0.000 0.214 205 G C 1.610 176.512 174.900 0.003 0.000 1.138 205 G CA 1.016 46.114 45.100 -0.004 0.000 0.794 205 G HN 0.492 nan 8.290 nan 0.000 0.535 206 S N 0.295 115.990 115.700 -0.007 0.000 2.377 206 S HA 0.164 4.634 4.470 0.001 0.000 0.223 206 S C 1.073 175.684 174.600 0.018 0.000 1.030 206 S CA -0.175 58.027 58.200 0.004 0.000 0.970 206 S CB 0.003 63.197 63.200 -0.011 0.000 0.830 206 S HN 0.264 nan 8.310 nan 0.000 0.473 207 I N 2.669 123.241 120.570 0.003 0.000 2.683 207 I HA 0.021 4.192 4.170 0.001 0.000 0.286 207 I C 0.472 176.627 176.117 0.064 0.000 1.175 207 I CA 0.277 61.599 61.300 0.036 0.000 1.429 207 I CB 0.313 38.316 38.000 0.005 0.000 1.371 207 I HN 0.030 nan 8.210 nan 0.000 0.569 208 R N 6.791 127.349 120.500 0.097 0.000 2.312 208 R HA 0.618 4.959 4.340 0.001 0.000 0.311 208 R C -0.826 175.555 176.300 0.136 0.000 1.004 208 R CA -0.481 55.687 56.100 0.114 0.000 0.902 208 R CB 1.207 31.579 30.300 0.121 0.000 1.073 208 R HN 0.527 nan 8.270 nan 0.000 0.457 209 I N 5.795 126.464 120.570 0.165 0.000 2.411 209 I HA 0.277 4.447 4.170 0.001 0.000 0.284 209 I C -0.290 176.027 176.117 0.332 0.000 1.012 209 I CA -0.742 60.674 61.300 0.194 0.000 1.119 209 I CB 1.082 39.177 38.000 0.159 0.000 1.261 209 I HN 0.359 nan 8.210 nan 0.000 0.448 210 L N 3.532 124.933 121.223 0.296 0.000 2.334 210 L HA 0.620 4.961 4.340 0.001 0.000 0.270 210 L C -0.758 176.407 176.870 0.491 0.000 1.018 210 L CA -1.024 54.037 54.840 0.369 0.000 0.811 210 L CB 1.106 43.297 42.059 0.220 0.000 1.271 210 L HN 0.403 nan 8.230 nan 0.000 0.443 211 Y N 0.273 120.797 120.300 0.373 0.000 2.301 211 Y HA 0.710 5.260 4.550 0.001 0.000 0.325 211 Y C 0.135 176.127 175.900 0.153 0.000 1.203 211 Y CA -0.087 58.211 58.100 0.330 0.000 1.255 211 Y CB 1.741 40.340 38.460 0.231 0.000 1.232 211 Y HN 0.785 nan 8.280 nan 0.000 0.501 212 G N 1.266 109.481 108.800 -0.976 0.000 2.719 212 G HA2 0.532 4.493 3.960 0.001 0.000 0.298 212 G HA3 0.532 4.493 3.960 0.001 0.000 0.298 212 G C -0.844 173.440 174.900 -1.026 0.000 1.411 212 G CA -0.486 44.190 45.100 -0.707 0.000 0.991 212 G HN 1.391 nan 8.290 nan 0.000 0.509 213 G N 0.062 108.547 108.800 -0.526 0.000 2.781 213 G HA2 0.407 4.368 3.960 0.001 0.000 0.468 213 G HA3 0.407 4.368 3.960 0.001 0.000 0.468 213 G C 0.338 175.203 174.900 -0.058 0.000 1.186 213 G CA 0.179 45.069 45.100 -0.350 0.000 1.220 213 G HN 1.927 nan 8.290 nan 0.000 0.564 214 S N -0.674 115.018 115.700 -0.015 0.000 3.748 214 S HA -0.200 4.270 4.470 0.001 0.000 0.329 214 S C 0.839 175.499 174.600 0.099 0.000 1.104 214 S CA 0.839 59.068 58.200 0.049 0.000 0.954 214 S CB -1.451 61.790 63.200 0.069 0.000 0.910 214 S HN 1.187 nan 8.310 nan 0.000 0.494 215 I N 1.733 122.351 120.570 0.080 0.000 2.460 215 I HA 0.060 4.231 4.170 0.001 0.000 0.297 215 I C 0.775 176.886 176.117 -0.009 0.000 1.139 215 I CA 0.655 61.996 61.300 0.069 0.000 1.340 215 I CB 0.157 38.137 38.000 -0.034 0.000 1.444 215 I HN 0.179 nan 8.210 nan 0.000 0.557 216 K N 8.289 128.708 120.400 0.031 0.000 2.185 216 K HA 0.394 4.714 4.320 0.001 0.000 0.240 216 K C -1.506 175.112 176.600 0.030 0.000 0.983 216 K CA -1.555 54.742 56.287 0.016 0.000 0.873 216 K CB 1.187 33.707 32.500 0.033 0.000 1.118 216 K HN 0.170 nan 8.250 nan 0.000 0.441 217 P HA -0.191 nan 4.420 nan 0.000 0.218 217 P C -0.047 177.301 177.300 0.081 0.000 1.149 217 P CA 1.462 64.596 63.100 0.056 0.000 0.817 217 P CB 0.060 31.782 31.700 0.036 0.000 0.785 218 D N 0.009 120.445 120.400 0.059 0.000 2.870 218 D HA -0.003 4.638 4.640 0.001 0.000 0.241 218 D C 0.321 176.657 176.300 0.060 0.000 1.234 218 D CA -0.174 53.857 54.000 0.052 0.000 0.844 218 D CB -0.959 39.863 40.800 0.036 0.000 1.051 218 D HN 0.299 nan 8.370 nan 0.000 0.469 219 N N -1.757 116.998 118.700 0.092 0.000 1.850 219 N HA -0.092 4.649 4.740 0.001 0.000 0.225 219 N C 0.352 175.952 175.510 0.150 0.000 1.455 219 N CA -0.448 52.655 53.050 0.087 0.000 0.689 219 N CB -0.990 37.541 38.487 0.075 0.000 1.034 219 N HN 0.002 nan 8.380 nan 0.000 0.581 220 F N 1.557 121.496 119.950 -0.018 0.000 2.146 220 F HA 0.342 4.869 4.527 0.001 0.000 0.298 220 F C 0.678 176.444 175.800 -0.057 0.000 1.096 220 F CA 0.121 58.104 58.000 -0.028 0.000 1.275 220 F CB -0.246 38.737 39.000 -0.028 0.000 1.008 220 F HN 0.152 nan 8.300 nan 0.000 0.480 221 L N 0.708 121.913 121.223 -0.030 0.000 2.418 221 L HA 0.407 4.748 4.340 0.001 0.000 0.274 221 L C 0.850 177.653 176.870 -0.113 0.000 1.135 221 L CA 1.129 55.878 54.840 -0.152 0.000 0.870 221 L CB 0.494 42.504 42.059 -0.082 0.000 1.154 221 L HN 0.488 nan 8.230 nan 0.000 0.462 222 G N 3.355 112.061 108.800 -0.157 0.000 2.336 222 G HA2 -0.213 3.747 3.960 0.001 0.000 0.194 222 G HA3 -0.213 3.747 3.960 0.001 0.000 0.194 222 G C 0.561 175.373 174.900 -0.146 0.000 0.999 222 G CA 0.211 45.241 45.100 -0.116 0.000 0.669 222 G HN 0.570 nan 8.290 nan 0.000 0.482 223 L N 0.342 121.450 121.223 -0.191 0.000 2.445 223 L HA 0.254 4.594 4.340 0.001 0.000 0.207 223 L C 2.585 179.297 176.870 -0.263 0.000 1.053 223 L CA 1.018 55.729 54.840 -0.214 0.000 0.841 223 L CB -0.193 41.783 42.059 -0.139 0.000 1.074 223 L HN 0.283 nan 8.230 nan 0.000 0.479 224 I N -2.237 118.089 120.570 -0.407 0.000 2.676 224 I HA -0.069 4.101 4.170 0.001 0.000 0.259 224 I C 2.232 178.180 176.117 -0.281 0.000 1.194 224 I CA 0.818 61.864 61.300 -0.423 0.000 1.473 224 I CB -1.312 36.265 38.000 -0.704 0.000 1.096 224 I HN -0.136 nan 8.210 nan 0.000 0.443 225 V N 0.442 120.209 119.914 -0.245 0.000 2.427 225 V HA -0.135 3.986 4.120 0.001 0.000 0.248 225 V C 1.404 177.420 176.094 -0.130 0.000 1.051 225 V CA 1.195 63.394 62.300 -0.168 0.000 1.048 225 V CB -0.599 31.139 31.823 -0.141 0.000 0.666 225 V HN 0.481 nan 8.190 nan 0.000 0.456 226 Q N 0.264 119.982 119.800 -0.137 0.000 2.369 226 Q HA -0.101 4.240 4.340 0.001 0.000 0.295 226 Q C 1.350 177.295 176.000 -0.093 0.000 1.075 226 Q CA 0.529 56.267 55.803 -0.109 0.000 0.941 226 Q CB 0.291 28.950 28.738 -0.132 0.000 1.260 226 Q HN 0.428 nan 8.270 nan 0.000 0.417 227 K N 2.226 122.592 120.400 -0.056 0.000 2.015 227 K HA -0.199 4.121 4.320 0.001 0.000 0.216 227 K C 0.309 176.897 176.600 -0.020 0.000 1.052 227 K CA 1.901 58.169 56.287 -0.032 0.000 0.937 227 K CB 0.187 32.680 32.500 -0.011 0.000 0.719 227 K HN 0.551 nan 8.250 nan 0.000 0.446 228 D N 0.350 120.747 120.400 -0.005 0.000 2.325 228 D HA 0.084 4.724 4.640 0.001 0.000 0.225 228 D C -0.141 176.185 176.300 0.043 0.000 1.096 228 D CA 0.259 54.287 54.000 0.047 0.000 0.844 228 D CB 0.300 41.169 40.800 0.115 0.000 0.925 228 D HN 0.246 nan 8.370 nan 0.000 0.513 229 I N 1.834 122.335 120.570 -0.115 0.000 2.306 229 I HA 0.072 4.243 4.170 0.001 0.000 0.288 229 I C 0.338 176.435 176.117 -0.033 0.000 1.036 229 I CA -0.365 60.813 61.300 -0.202 0.000 1.221 229 I CB 1.174 38.947 38.000 -0.378 0.000 1.385 229 I HN -0.308 nan 8.210 nan 0.000 0.472 230 D N 6.229 126.679 120.400 0.083 0.000 2.434 230 D HA 0.300 4.941 4.640 0.001 0.000 0.232 230 D C 0.852 177.200 176.300 0.080 0.000 1.166 230 D CA 0.329 54.371 54.000 0.070 0.000 0.830 230 D CB 0.729 41.590 40.800 0.103 0.000 0.960 230 D HN 0.854 nan 8.370 nan 0.000 0.497 231 G N -0.849 108.003 108.800 0.088 0.000 2.315 231 G HA2 0.329 4.290 3.960 0.001 0.000 0.296 231 G HA3 0.329 4.290 3.960 0.001 0.000 0.296 231 G C -0.667 174.414 174.900 0.302 0.000 1.289 231 G CA -0.511 44.686 45.100 0.162 0.000 0.996 231 G HN 0.391 nan 8.290 nan 0.000 0.487 232 G N -1.348 107.656 108.800 0.339 0.000 2.660 232 G HA2 0.698 4.659 3.960 0.001 0.000 0.294 232 G HA3 0.698 4.659 3.960 0.001 0.000 0.294 232 G C -1.255 173.725 174.900 0.134 0.000 1.369 232 G CA -0.626 44.642 45.100 0.280 0.000 0.912 232 G HN 1.092 nan 8.290 nan 0.000 0.479 233 L N 2.333 123.595 121.223 0.065 0.000 2.297 233 L HA 0.431 4.772 4.340 0.001 0.000 0.277 233 L C -0.372 176.506 176.870 0.012 0.000 1.040 233 L CA -0.673 54.186 54.840 0.031 0.000 0.867 233 L CB 0.937 42.988 42.059 -0.013 0.000 1.244 233 L HN 0.196 nan 8.230 nan 0.000 0.433 234 V N 4.614 124.563 119.914 0.059 0.000 2.530 234 V HA 0.333 4.454 4.120 0.001 0.000 0.282 234 V C 1.030 177.152 176.094 0.047 0.000 1.048 234 V CA 0.053 62.383 62.300 0.049 0.000 0.997 234 V CB 1.121 33.028 31.823 0.141 0.000 0.987 234 V HN 0.879 nan 8.190 nan 0.000 0.477 235 G N 3.181 111.993 108.800 0.019 0.000 2.593 235 G HA2 0.283 4.244 3.960 0.001 0.000 0.212 235 G HA3 0.283 4.244 3.960 0.001 0.000 0.212 235 G C 1.368 176.261 174.900 -0.012 0.000 1.934 235 G CA 0.538 45.651 45.100 0.021 0.000 0.861 235 G HN 0.870 nan 8.290 nan 0.000 0.629 236 G N 1.048 109.826 108.800 -0.036 0.000 2.514 236 G HA2 -0.004 3.957 3.960 0.001 0.000 0.217 236 G HA3 -0.004 3.957 3.960 0.001 0.000 0.217 236 G C 2.073 176.916 174.900 -0.096 0.000 1.198 236 G CA 2.077 47.120 45.100 -0.095 0.000 0.780 236 G HN 0.891 nan 8.290 nan 0.000 0.565 237 A N 0.965 123.765 122.820 -0.033 0.000 2.093 237 A HA -0.089 4.232 4.320 0.001 0.000 0.222 237 A C 2.606 180.239 177.584 0.081 0.000 1.162 237 A CA 2.605 54.651 52.037 0.014 0.000 0.655 237 A CB -0.640 18.375 19.000 0.025 0.000 0.805 237 A HN 0.919 nan 8.150 nan 0.000 0.461 238 S N -0.915 114.805 115.700 0.034 0.000 2.522 238 S HA 0.119 4.589 4.470 0.001 0.000 0.227 238 S C 1.582 176.039 174.600 -0.239 0.000 0.986 238 S CA 0.867 59.029 58.200 -0.064 0.000 0.929 238 S CB -0.434 62.692 63.200 -0.123 0.000 0.769 238 S HN 0.488 nan 8.310 nan 0.000 0.529 239 L N 0.032 121.046 121.223 -0.349 0.000 2.162 239 L HA 0.198 4.538 4.340 0.001 0.000 0.205 239 L C 1.631 178.074 176.870 -0.711 0.000 1.086 239 L CA 0.669 55.069 54.840 -0.734 0.000 0.778 239 L CB -0.223 41.445 42.059 -0.651 0.000 0.928 239 L HN 0.200 nan 8.230 nan 0.000 0.446 240 K N 0.139 120.388 120.400 -0.251 0.000 2.868 240 K HA 0.071 4.391 4.320 0.001 0.000 0.304 240 K C 1.062 177.827 176.600 0.275 0.000 1.007 240 K CA -0.211 56.045 56.287 -0.051 0.000 1.123 240 K CB 0.221 32.700 32.500 -0.035 0.000 1.408 240 K HN 0.032 nan 8.250 nan 0.000 0.522 241 E N 0.056 120.387 120.200 0.218 0.000 2.474 241 E HA 0.020 4.370 4.350 0.001 0.000 0.194 241 E C 1.069 177.771 176.600 0.169 0.000 1.041 241 E CA 0.232 56.762 56.400 0.217 0.000 0.874 241 E CB 0.211 29.987 29.700 0.126 0.000 0.914 241 E HN 0.228 nan 8.360 nan 0.000 0.498 242 S N 0.860 116.646 115.700 0.143 0.000 2.500 242 S HA -0.092 4.378 4.470 0.001 0.000 0.239 242 S C 1.103 175.788 174.600 0.141 0.000 0.989 242 S CA 0.519 58.781 58.200 0.102 0.000 0.951 242 S CB -0.375 62.864 63.200 0.065 0.000 0.759 242 S HN 0.344 nan 8.310 nan 0.000 0.523 243 F N 1.637 121.623 119.950 0.060 0.000 2.558 243 F HA 0.199 4.726 4.527 0.001 0.000 0.298 243 F C 1.464 177.299 175.800 0.058 0.000 1.119 243 F CA 0.345 58.385 58.000 0.066 0.000 1.451 243 F CB -0.146 38.951 39.000 0.161 0.000 1.091 243 F HN 0.161 nan 8.300 nan 0.000 0.563 244 I N -0.534 120.065 120.570 0.047 0.000 2.494 244 I HA -0.148 4.023 4.170 0.001 0.000 0.250 244 I C 2.010 178.104 176.117 -0.038 0.000 1.112 244 I CA 0.758 62.039 61.300 -0.032 0.000 1.438 244 I CB -0.450 37.559 38.000 0.015 0.000 1.111 244 I HN 0.030 nan 8.210 nan 0.000 0.431 245 E N 1.196 121.394 120.200 -0.003 0.000 2.118 245 E HA -0.197 4.153 4.350 0.001 0.000 0.195 245 E C 2.317 178.922 176.600 0.009 0.000 0.992 245 E CA 1.143 57.548 56.400 0.009 0.000 0.804 245 E CB -0.063 29.650 29.700 0.023 0.000 0.741 245 E HN 0.467 nan 8.360 nan 0.000 0.458 246 L N 0.496 121.696 121.223 -0.039 0.000 2.027 246 L HA -0.140 4.200 4.340 0.001 0.000 0.206 246 L C 2.620 179.494 176.870 0.007 0.000 1.074 246 L CA 0.980 55.799 54.840 -0.035 0.000 0.745 246 L CB -0.476 41.404 42.059 -0.300 0.000 0.898 246 L HN 0.136 nan 8.230 nan 0.000 0.433 247 A N -0.263 122.484 122.820 -0.122 0.000 1.972 247 A HA -0.224 4.096 4.320 0.001 0.000 0.219 247 A C 2.303 179.973 177.584 0.144 0.000 1.169 247 A CA 1.512 53.575 52.037 0.043 0.000 0.635 247 A CB -0.400 18.571 19.000 -0.047 0.000 0.810 247 A HN 0.223 nan 8.150 nan 0.000 0.446 248 R N -0.039 120.495 120.500 0.056 0.000 2.062 248 R HA 0.046 4.386 4.340 0.001 0.000 0.231 248 R C 1.934 178.254 176.300 0.034 0.000 1.136 248 R CA 1.619 57.751 56.100 0.053 0.000 0.948 248 R CB -0.618 29.697 30.300 0.025 0.000 0.845 248 R HN 0.597 nan 8.270 nan 0.000 0.430 249 I N -0.038 120.548 120.570 0.028 0.000 2.163 249 I HA -0.318 3.853 4.170 0.001 0.000 0.243 249 I C 2.134 178.183 176.117 -0.114 0.000 1.085 249 I CA 1.146 62.440 61.300 -0.010 0.000 1.347 249 I CB -0.279 37.755 38.000 0.055 0.000 1.044 249 I HN 0.230 nan 8.210 nan 0.000 0.408 250 M N 0.026 119.525 119.600 -0.168 0.000 2.337 250 M HA -0.239 4.242 4.480 0.001 0.000 0.261 250 M C 2.250 178.262 176.300 -0.480 0.000 1.067 250 M CA 1.576 56.566 55.300 -0.516 0.000 1.074 250 M CB -0.983 31.046 32.600 -0.952 0.000 1.395 250 M HN 0.209 nan 8.290 nan 0.000 0.431 251 R N -0.362 120.073 120.500 -0.108 0.000 2.275 251 R HA 0.021 4.361 4.340 0.001 0.000 0.199 251 R C 1.696 178.000 176.300 0.007 0.000 0.989 251 R CA 0.708 56.865 56.100 0.096 0.000 1.016 251 R CB -0.223 30.197 30.300 0.200 0.000 0.918 251 R HN 0.359 nan 8.270 nan 0.000 0.473 252 G N 0.036 108.801 108.800 -0.058 0.000 3.094 252 G HA2 0.155 4.116 3.960 0.001 0.000 0.208 252 G HA3 0.155 4.116 3.960 0.001 0.000 0.208 252 G C -0.255 174.604 174.900 -0.068 0.000 1.189 252 G CA 0.199 45.266 45.100 -0.056 0.000 0.856 252 G HN 0.118 nan 8.290 nan 0.000 0.510 253 V N 0.000 119.873 119.914 -0.068 0.000 2.409 253 V HA 0.000 4.121 4.120 0.001 0.000 0.244 253 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 253 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 253 V HN 0.000 nan 8.190 nan 0.000 0.556