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 1vim_1_A DATA FIRST_RESID -5 DATA SEQUENCE HGGHMSLLRF LEVVSEHIKN LRNHIDLETV GEMIKLIDSA RSIFVIGAGR DATA SEQUENCE SGYIAKAFAM RLMHLGYTVY VVGETVTPRI TDQDVLVGIS GSGETTSVVN DATA SEQUENCE ISKKAKDIGS KLVAVTGKRD SSLAKMADVV MVVKGKMKQE RDEILSQLAP DATA SEQUENCE LGTMFELTAM IFLDALVAEI MMQKHLTEKD LEARHAVLEE GG 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.019 175.328 -0.515 0.000 0.993 -5 H CA 0.000 55.937 56.048 -0.186 0.000 1.023 -5 H CB 0.000 29.703 29.762 -0.098 0.000 1.292 -4 G N 0.207 108.795 108.800 -0.355 0.000 2.485 -4 G HA2 0.137 4.097 3.960 -0.000 0.000 0.221 -4 G HA3 0.137 4.097 3.960 -0.000 0.000 0.221 -4 G C 1.896 176.556 174.900 -0.400 0.000 1.115 -4 G CA 1.633 46.513 45.100 -0.367 0.000 0.751 -4 G HN 1.541 nan 8.290 nan 0.000 0.567 -3 G N -1.027 107.591 108.800 -0.303 0.000 2.623 -3 G HA2 0.061 4.021 3.960 -0.000 0.000 0.214 -3 G HA3 0.061 4.021 3.960 -0.000 0.000 0.214 -3 G C 0.647 175.499 174.900 -0.081 0.000 1.138 -3 G CA 0.283 45.297 45.100 -0.142 0.000 0.794 -3 G HN 0.570 nan 8.290 nan 0.000 0.535 -2 H N -0.303 118.774 119.070 0.012 0.000 2.506 -2 H HA -0.154 4.402 4.556 -0.000 0.000 0.323 -2 H C 1.629 176.971 175.328 0.023 0.000 1.076 -2 H CA 1.118 57.175 56.048 0.014 0.000 1.108 -2 H CB -1.717 28.051 29.762 0.011 0.000 1.569 -2 H HN 0.445 nan 8.280 nan 0.000 0.399 -1 M N -0.730 118.917 119.600 0.078 0.000 2.175 -1 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 -1 M C 2.279 178.630 176.300 0.084 0.000 1.063 -1 M CA 1.712 57.052 55.300 0.067 0.000 1.119 -1 M CB -0.001 32.621 32.600 0.037 0.000 1.377 -1 M HN 0.184 nan 8.290 nan 0.000 0.415 0 S N 1.055 116.808 115.700 0.088 0.000 2.383 0 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 0 S C 1.813 176.485 174.600 0.120 0.000 1.026 0 S CA 0.874 59.131 58.200 0.094 0.000 0.981 0 S CB -0.347 62.897 63.200 0.073 0.000 0.818 0 S HN 0.420 nan 8.310 nan 0.000 0.472 1 L N 1.376 122.663 121.223 0.107 0.000 2.012 1 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 1 L C 1.967 178.929 176.870 0.154 0.000 1.073 1 L CA 1.489 56.388 54.840 0.098 0.000 0.748 1 L CB -0.268 41.825 42.059 0.057 0.000 0.891 1 L HN 0.310 nan 8.230 nan 0.000 0.431 2 L N -0.823 120.477 121.223 0.127 0.000 2.093 2 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 2 L C 2.756 179.689 176.870 0.105 0.000 1.085 2 L CA 1.228 56.133 54.840 0.108 0.000 0.755 2 L CB -0.582 41.527 42.059 0.084 0.000 0.904 2 L HN 0.292 nan 8.230 nan 0.000 0.435 3 R N 0.149 120.715 120.500 0.109 0.000 2.081 3 R HA -0.221 4.119 4.340 -0.000 0.000 0.235 3 R C 2.384 178.744 176.300 0.100 0.000 1.131 3 R CA 1.561 57.715 56.100 0.089 0.000 0.960 3 R CB -0.386 29.965 30.300 0.085 0.000 0.856 3 R HN 0.222 nan 8.270 nan 0.000 0.436 4 F N 1.162 121.120 119.950 0.014 0.000 2.095 4 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 4 F C 1.696 177.497 175.800 0.002 0.000 1.104 4 F CA 1.559 59.560 58.000 0.001 0.000 1.232 4 F CB -0.141 38.857 39.000 -0.002 0.000 0.987 4 F HN -0.005 nan 8.300 nan 0.000 0.475 5 L N 0.056 121.353 121.223 0.124 0.000 2.083 5 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 5 L C 2.595 179.432 176.870 -0.056 0.000 1.083 5 L CA 1.494 56.349 54.840 0.026 0.000 0.752 5 L CB -0.896 41.226 42.059 0.104 0.000 0.899 5 L HN 0.219 nan 8.230 nan 0.000 0.433 6 E N 0.615 120.800 120.200 -0.026 0.000 2.077 6 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 6 E C 2.213 178.781 176.600 -0.053 0.000 0.989 6 E CA 1.465 57.851 56.400 -0.022 0.000 0.800 6 E CB -0.014 29.688 29.700 0.004 0.000 0.746 6 E HN 0.294 nan 8.360 nan 0.000 0.452 7 V N 0.790 120.637 119.914 -0.113 0.000 2.343 7 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 7 V C 2.753 178.758 176.094 -0.149 0.000 1.051 7 V CA 1.545 63.775 62.300 -0.116 0.000 1.036 7 V CB -0.561 31.133 31.823 -0.216 0.000 0.654 7 V HN 0.106 nan 8.190 nan 0.000 0.451 8 V N -0.203 119.503 119.914 -0.347 0.000 2.287 8 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 8 V C 2.601 178.657 176.094 -0.062 0.000 1.053 8 V CA 2.419 64.561 62.300 -0.263 0.000 1.027 8 V CB -0.791 30.849 31.823 -0.304 0.000 0.646 8 V HN 0.555 nan 8.190 nan 0.000 0.447 9 S N -0.587 115.086 115.700 -0.046 0.000 2.365 9 S HA -0.287 4.183 4.470 -0.000 0.000 0.225 9 S C 2.047 176.659 174.600 0.020 0.000 1.039 9 S CA 1.996 60.193 58.200 -0.005 0.000 1.033 9 S CB -0.313 62.884 63.200 -0.005 0.000 0.887 9 S HN 0.719 nan 8.310 nan 0.000 0.447 10 E N 0.785 121.008 120.200 0.037 0.000 2.106 10 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 10 E C 1.804 178.417 176.600 0.022 0.000 0.984 10 E CA 1.340 57.760 56.400 0.033 0.000 0.806 10 E CB -0.229 29.496 29.700 0.042 0.000 0.750 10 E HN 0.647 nan 8.360 nan 0.000 0.458 11 H N -0.537 118.504 119.070 -0.047 0.000 2.423 11 H HA -0.033 4.523 4.556 -0.000 0.000 0.297 11 H C 2.100 177.417 175.328 -0.017 0.000 1.075 11 H CA 1.449 57.477 56.048 -0.033 0.000 1.342 11 H CB 0.143 29.870 29.762 -0.058 0.000 1.395 11 H HN 0.266 nan 8.280 nan 0.000 0.530 12 I N 0.883 121.503 120.570 0.084 0.000 2.286 12 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 12 I C 2.345 178.477 176.117 0.026 0.000 1.104 12 I CA 1.020 62.348 61.300 0.046 0.000 1.397 12 I CB -0.121 37.897 38.000 0.030 0.000 1.072 12 I HN 0.084 nan 8.210 nan 0.000 0.417 13 K N 0.706 121.115 120.400 0.014 0.000 2.063 13 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 13 K C 1.922 178.519 176.600 -0.004 0.000 1.048 13 K CA 1.992 58.278 56.287 -0.002 0.000 0.928 13 K CB -0.387 32.110 32.500 -0.006 0.000 0.713 13 K HN 0.226 nan 8.250 nan 0.000 0.442 14 N N 1.139 119.841 118.700 0.003 0.000 2.120 14 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 14 N C 1.705 177.268 175.510 0.089 0.000 1.024 14 N CA 0.842 53.925 53.050 0.055 0.000 0.852 14 N CB -0.110 38.349 38.487 -0.047 0.000 1.003 14 N HN 0.047 nan 8.380 nan 0.000 0.424 15 L N 0.983 122.232 121.223 0.044 0.000 2.017 15 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 15 L C 2.130 179.018 176.870 0.030 0.000 1.073 15 L CA 1.599 56.466 54.840 0.045 0.000 0.745 15 L CB -0.587 41.501 42.059 0.047 0.000 0.894 15 L HN 0.132 nan 8.230 nan 0.000 0.432 16 R N -0.405 120.101 120.500 0.012 0.000 2.091 16 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 16 R C 1.720 177.983 176.300 -0.063 0.000 1.136 16 R CA 1.617 57.711 56.100 -0.010 0.000 0.959 16 R CB -0.512 29.779 30.300 -0.015 0.000 0.856 16 R HN 0.463 nan 8.270 nan 0.000 0.437 17 N N -0.585 118.037 118.700 -0.132 0.000 2.467 17 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 17 N C 0.461 175.647 175.510 -0.540 0.000 1.106 17 N CA 0.971 53.823 53.050 -0.330 0.000 0.892 17 N CB 0.339 38.585 38.487 -0.401 0.000 0.969 17 N HN 0.447 nan 8.380 nan 0.000 0.454 18 H N -1.049 118.007 119.070 -0.024 0.000 3.535 18 H HA 0.325 4.881 4.556 0.000 0.000 0.260 18 H C 0.275 175.584 175.328 -0.032 0.000 1.173 18 H CA -0.524 55.506 56.048 -0.030 0.000 1.168 18 H CB 1.437 31.175 29.762 -0.041 0.000 1.568 18 H HN 0.018 nan 8.280 nan 0.000 0.602 19 I N 2.369 122.969 120.570 0.051 0.000 2.775 19 I HA -0.111 4.059 4.170 -0.000 0.000 0.290 19 I C -0.022 176.104 176.117 0.016 0.000 1.203 19 I CA 0.271 61.581 61.300 0.015 0.000 1.433 19 I CB 0.409 38.427 38.000 0.031 0.000 1.354 19 I HN 0.185 nan 8.210 nan 0.000 0.579 20 D N 7.589 127.986 120.400 -0.005 0.000 2.393 20 D HA 0.115 4.755 4.640 -0.000 0.000 0.232 20 D C 0.928 177.241 176.300 0.021 0.000 1.192 20 D CA -0.023 53.980 54.000 0.005 0.000 0.882 20 D CB 0.812 41.606 40.800 -0.009 0.000 1.038 20 D HN 0.533 nan 8.370 nan 0.000 0.499 21 L N 2.925 124.166 121.223 0.029 0.000 2.217 21 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 21 L C 2.253 179.147 176.870 0.041 0.000 1.107 21 L CA 0.679 55.544 54.840 0.042 0.000 0.783 21 L CB -0.170 41.909 42.059 0.033 0.000 0.919 21 L HN 0.489 nan 8.230 nan 0.000 0.442 22 E N 0.188 120.406 120.200 0.029 0.000 2.051 22 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 22 E C 1.929 178.548 176.600 0.033 0.000 0.991 22 E CA 1.877 58.294 56.400 0.027 0.000 0.799 22 E CB 0.086 29.798 29.700 0.019 0.000 0.748 22 E HN 0.356 nan 8.360 nan 0.000 0.449 23 T N 0.456 115.027 114.554 0.028 0.000 2.821 23 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 23 T C 1.929 176.666 174.700 0.061 0.000 1.046 23 T CA 1.135 63.253 62.100 0.030 0.000 1.139 23 T CB -0.160 68.711 68.868 0.005 0.000 0.871 23 T HN 0.028 nan 8.240 nan 0.000 0.454 24 V N 1.642 121.607 119.914 0.086 0.000 2.287 24 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 24 V C 2.887 179.041 176.094 0.100 0.000 1.053 24 V CA 2.094 64.481 62.300 0.144 0.000 1.027 24 V CB -1.405 30.520 31.823 0.169 0.000 0.646 24 V HN 0.601 nan 8.190 nan 0.000 0.447 25 G N -0.712 108.130 108.800 0.070 0.000 2.440 25 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 25 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 25 G C 1.458 176.390 174.900 0.053 0.000 1.154 25 G CA 0.982 46.115 45.100 0.055 0.000 0.767 25 G HN 0.589 nan 8.290 nan 0.000 0.552 26 E N -0.509 119.722 120.200 0.051 0.000 2.077 26 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 26 E C 2.332 178.965 176.600 0.054 0.000 0.989 26 E CA 0.922 57.350 56.400 0.046 0.000 0.800 26 E CB -0.203 29.520 29.700 0.038 0.000 0.746 26 E HN 0.502 nan 8.360 nan 0.000 0.452 27 M N 0.698 120.340 119.600 0.070 0.000 2.086 27 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 27 M C 2.089 178.432 176.300 0.072 0.000 1.067 27 M CA 1.583 56.934 55.300 0.084 0.000 1.116 27 M CB -0.020 32.655 32.600 0.126 0.000 1.348 27 M HN 0.072 nan 8.290 nan 0.000 0.407 28 I N -0.159 120.453 120.570 0.071 0.000 2.208 28 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 28 I C 2.678 178.826 176.117 0.052 0.000 1.097 28 I CA 1.691 63.026 61.300 0.057 0.000 1.363 28 I CB -0.628 37.408 38.000 0.060 0.000 1.051 28 I HN 0.296 nan 8.210 nan 0.000 0.413 29 K N 1.253 121.684 120.400 0.052 0.000 2.063 29 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 29 K C 1.933 178.561 176.600 0.048 0.000 1.048 29 K CA 1.285 57.602 56.287 0.051 0.000 0.928 29 K CB -0.718 31.808 32.500 0.044 0.000 0.713 29 K HN 0.409 nan 8.250 nan 0.000 0.442 30 L N -0.193 121.056 121.223 0.043 0.000 2.056 30 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 30 L C 2.648 179.533 176.870 0.025 0.000 1.078 30 L CA 1.707 56.571 54.840 0.040 0.000 0.749 30 L CB -0.476 41.609 42.059 0.043 0.000 0.901 30 L HN 0.250 nan 8.230 nan 0.000 0.433 31 I N -0.040 120.526 120.570 -0.005 0.000 2.208 31 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 31 I C 2.066 178.143 176.117 -0.068 0.000 1.097 31 I CA 1.308 62.542 61.300 -0.110 0.000 1.363 31 I CB -0.293 37.574 38.000 -0.221 0.000 1.051 31 I HN 0.266 nan 8.210 nan 0.000 0.413 32 D N -0.028 120.404 120.400 0.052 0.000 2.183 32 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 32 D C 2.295 178.676 176.300 0.136 0.000 0.969 32 D CA 1.584 55.694 54.000 0.184 0.000 0.842 32 D CB 0.050 40.942 40.800 0.152 0.000 0.957 32 D HN 0.353 nan 8.370 nan 0.000 0.484 33 S N -0.471 115.280 115.700 0.086 0.000 2.503 33 S HA 0.322 4.792 4.470 -0.000 0.000 0.217 33 S C 1.076 175.719 174.600 0.073 0.000 0.999 33 S CA -0.169 58.074 58.200 0.073 0.000 0.914 33 S CB 0.265 63.499 63.200 0.056 0.000 0.782 33 S HN 0.168 nan 8.310 nan 0.000 0.520 34 A N 2.269 125.134 122.820 0.075 0.000 2.425 34 A HA 0.439 4.759 4.320 -0.000 0.000 0.242 34 A C 1.406 179.050 177.584 0.101 0.000 1.077 34 A CA -0.267 51.820 52.037 0.084 0.000 0.781 34 A CB 0.088 19.138 19.000 0.084 0.000 1.020 34 A HN 0.481 nan 8.150 nan 0.000 0.494 35 R N 0.348 120.913 120.500 0.109 0.000 2.070 35 R HA -0.078 4.262 4.340 -0.000 0.000 0.233 35 R C 0.399 176.784 176.300 0.141 0.000 1.137 35 R CA 1.854 58.025 56.100 0.119 0.000 0.945 35 R CB -0.151 30.223 30.300 0.124 0.000 0.845 35 R HN 0.925 nan 8.270 nan 0.000 0.430 36 S N -1.323 114.492 115.700 0.190 0.000 2.607 36 S HA 0.507 4.977 4.470 -0.000 0.000 0.273 36 S C -0.763 173.967 174.600 0.218 0.000 1.148 36 S CA -1.115 57.188 58.200 0.171 0.000 0.833 36 S CB 1.792 65.135 63.200 0.239 0.000 1.130 36 S HN 0.116 nan 8.310 nan 0.000 0.470 37 I N 1.438 122.039 120.570 0.053 0.000 2.404 37 I HA 0.565 4.735 4.170 -0.000 0.000 0.293 37 I C -1.286 174.865 176.117 0.056 0.000 0.992 37 I CA -0.419 60.929 61.300 0.079 0.000 1.149 37 I CB 1.153 39.084 38.000 -0.115 0.000 1.315 37 I HN 0.531 nan 8.210 nan 0.000 0.446 38 F N 5.445 125.440 119.950 0.075 0.000 2.508 38 F HA 0.702 5.229 4.527 0.000 0.000 0.325 38 F C 0.048 175.895 175.800 0.079 0.000 1.090 38 F CA -0.947 57.121 58.000 0.112 0.000 0.945 38 F CB 2.000 41.071 39.000 0.118 0.000 1.156 38 F HN 0.170 nan 8.300 nan 0.000 0.463 39 V N 1.755 121.806 119.914 0.228 0.000 2.769 39 V HA 0.876 4.996 4.120 -0.000 0.000 0.312 39 V C -1.361 174.834 176.094 0.169 0.000 1.061 39 V CA -0.884 61.527 62.300 0.186 0.000 0.931 39 V CB 1.944 33.863 31.823 0.160 0.000 1.010 39 V HN 0.727 nan 8.190 nan 0.000 0.433 40 I N 2.352 123.009 120.570 0.145 0.000 2.722 40 I HA 0.955 5.125 4.170 -0.000 0.000 0.292 40 I C -0.108 176.062 176.117 0.088 0.000 1.267 40 I CA 0.368 61.733 61.300 0.108 0.000 1.036 40 I CB 2.051 40.107 38.000 0.094 0.000 1.281 40 I HN 1.274 nan 8.210 nan 0.000 0.423 41 G N 4.650 113.485 108.800 0.059 0.000 2.692 41 G HA2 0.807 4.767 3.960 -0.000 0.000 0.291 41 G HA3 0.807 4.767 3.960 -0.000 0.000 0.291 41 G C -1.950 172.940 174.900 -0.017 0.000 1.423 41 G CA -0.342 44.776 45.100 0.031 0.000 0.843 41 G HN 0.841 nan 8.290 nan 0.000 0.486 42 A N -0.369 122.428 122.820 -0.038 0.000 2.312 42 A HA 0.921 5.241 4.320 -0.000 0.000 0.328 42 A C 1.214 178.708 177.584 -0.150 0.000 1.158 42 A CA 0.917 52.911 52.037 -0.072 0.000 0.821 42 A CB 0.625 19.598 19.000 -0.045 0.000 1.170 42 A HN 2.737 nan 8.150 nan 0.000 0.490 43 G N 1.459 110.129 108.800 -0.216 0.000 2.611 43 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.301 43 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.301 43 G C 1.031 175.519 174.900 -0.686 0.000 1.233 43 G CA 0.956 45.859 45.100 -0.329 0.000 0.993 43 G HN 0.928 nan 8.290 nan 0.000 0.553 44 R N 0.063 120.318 120.500 -0.408 0.000 2.120 44 R HA 0.027 4.367 4.340 -0.000 0.000 0.234 44 R C 3.119 179.314 176.300 -0.175 0.000 1.123 44 R CA 1.680 57.602 56.100 -0.296 0.000 0.975 44 R CB -0.453 29.858 30.300 0.019 0.000 0.866 44 R HN 0.370 nan 8.270 nan 0.000 0.446 45 S N -0.326 115.319 115.700 -0.092 0.000 2.423 45 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 45 S C 1.880 176.464 174.600 -0.026 0.000 1.014 45 S CA 1.082 59.292 58.200 0.016 0.000 0.965 45 S CB -0.068 63.195 63.200 0.105 0.000 0.785 45 S HN 0.622 nan 8.310 nan 0.000 0.495 46 G N 0.354 109.059 108.800 -0.158 0.000 2.422 46 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 46 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 46 G C 1.030 175.936 174.900 0.010 0.000 1.146 46 G CA 0.607 45.644 45.100 -0.106 0.000 0.769 46 G HN 0.502 nan 8.290 nan 0.000 0.547 47 Y N 0.735 121.071 120.300 0.061 0.000 2.242 47 Y HA 0.032 4.582 4.550 -0.000 0.000 0.291 47 Y C 2.746 178.680 175.900 0.058 0.000 1.137 47 Y CA -0.574 57.557 58.100 0.052 0.000 1.181 47 Y CB -0.548 37.937 38.460 0.041 0.000 0.989 47 Y HN 0.083 nan 8.280 nan 0.000 0.527 48 I N 0.004 120.678 120.570 0.173 0.000 2.252 48 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 48 I C 2.532 178.736 176.117 0.145 0.000 1.102 48 I CA 1.252 62.626 61.300 0.123 0.000 1.385 48 I CB -1.742 36.295 38.000 0.062 0.000 1.064 48 I HN 0.143 nan 8.210 nan 0.000 0.414 49 A N 0.910 123.817 122.820 0.144 0.000 1.902 49 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 49 A C 2.380 180.070 177.584 0.176 0.000 1.181 49 A CA 1.646 53.792 52.037 0.182 0.000 0.623 49 A CB -0.520 18.567 19.000 0.144 0.000 0.818 49 A HN 0.359 nan 8.150 nan 0.000 0.443 50 K N -0.414 120.074 120.400 0.146 0.000 2.057 50 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 50 K C 2.326 178.976 176.600 0.084 0.000 1.049 50 K CA 1.089 57.441 56.287 0.108 0.000 0.931 50 K CB -0.330 32.247 32.500 0.128 0.000 0.714 50 K HN 0.444 nan 8.250 nan 0.000 0.440 51 A N 1.077 123.967 122.820 0.118 0.000 1.902 51 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 51 A C 1.988 179.642 177.584 0.117 0.000 1.181 51 A CA 1.263 53.359 52.037 0.098 0.000 0.623 51 A CB -0.642 18.423 19.000 0.109 0.000 0.818 51 A HN 0.348 nan 8.150 nan 0.000 0.443 52 F N 1.008 120.947 119.950 -0.019 0.000 2.146 52 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 52 F C 2.512 178.269 175.800 -0.071 0.000 1.096 52 F CA 0.849 58.822 58.000 -0.044 0.000 1.275 52 F CB -0.723 38.260 39.000 -0.028 0.000 1.008 52 F HN 0.242 nan 8.300 nan 0.000 0.480 53 A N 0.645 123.380 122.820 -0.143 0.000 1.908 53 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 53 A C 2.440 179.847 177.584 -0.295 0.000 1.181 53 A CA 1.870 53.736 52.037 -0.284 0.000 0.627 53 A CB -0.983 17.935 19.000 -0.137 0.000 0.818 53 A HN 0.575 nan 8.150 nan 0.000 0.445 54 M N -1.297 118.165 119.600 -0.229 0.000 2.117 54 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 54 M C 2.230 178.155 176.300 -0.625 0.000 1.065 54 M CA 1.523 56.612 55.300 -0.350 0.000 1.114 54 M CB -0.166 32.297 32.600 -0.229 0.000 1.361 54 M HN 0.249 nan 8.290 nan 0.000 0.408 55 R N 0.493 120.759 120.500 -0.391 0.000 2.092 55 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 55 R C 2.121 178.293 176.300 -0.213 0.000 1.119 55 R CA 1.255 57.198 56.100 -0.260 0.000 0.970 55 R CB -1.046 29.234 30.300 -0.034 0.000 0.864 55 R HN 0.488 nan 8.270 nan 0.000 0.440 56 L N 0.457 121.483 121.223 -0.329 0.000 2.079 56 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 56 L C 2.717 179.550 176.870 -0.062 0.000 1.081 56 L CA 1.080 55.797 54.840 -0.206 0.000 0.752 56 L CB -0.449 41.319 42.059 -0.485 0.000 0.896 56 L HN 0.196 nan 8.230 nan 0.000 0.433 57 M N -0.153 119.330 119.600 -0.195 0.000 2.117 57 M HA -0.234 4.246 4.480 -0.000 0.000 0.262 57 M C 2.199 178.486 176.300 -0.022 0.000 1.065 57 M CA 2.025 57.242 55.300 -0.138 0.000 1.114 57 M CB -0.774 31.713 32.600 -0.188 0.000 1.361 57 M HN 0.347 nan 8.290 nan 0.000 0.408 58 H N -0.106 118.943 119.070 -0.035 0.000 2.387 58 H HA -0.115 4.441 4.556 0.000 0.000 0.299 58 H C 2.002 177.301 175.328 -0.049 0.000 1.099 58 H CA 1.273 57.303 56.048 -0.029 0.000 1.315 58 H CB -0.126 29.627 29.762 -0.015 0.000 1.380 58 H HN 0.376 nan 8.280 nan 0.000 0.513 59 L N -0.456 120.811 121.223 0.073 0.000 2.552 59 L HA 0.053 4.393 4.340 -0.000 0.000 0.227 59 L C 1.585 178.350 176.870 -0.175 0.000 1.146 59 L CA 0.589 55.418 54.840 -0.018 0.000 0.858 59 L CB 0.240 42.338 42.059 0.065 0.000 0.969 59 L HN 0.579 nan 8.230 nan 0.000 0.451 60 G N -1.764 106.953 108.800 -0.138 0.000 2.159 60 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.227 60 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.227 60 G C -0.036 174.709 174.900 -0.258 0.000 0.986 60 G CA -0.583 44.401 45.100 -0.194 0.000 0.651 60 G HN 0.179 nan 8.290 nan 0.000 0.523 61 Y N 1.022 121.255 120.300 -0.112 0.000 2.314 61 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 61 Y C 1.413 177.199 175.900 -0.191 0.000 1.266 61 Y CA 0.476 58.494 58.100 -0.138 0.000 1.391 61 Y CB 0.829 39.190 38.460 -0.165 0.000 1.306 61 Y HN 0.020 nan 8.280 nan 0.000 0.558 62 T N 2.787 117.332 114.554 -0.016 0.000 2.727 62 T HA 0.440 4.790 4.350 -0.000 0.000 0.298 62 T C -0.901 173.550 174.700 -0.415 0.000 0.942 62 T CA -0.362 61.609 62.100 -0.215 0.000 0.997 62 T CB 0.120 68.918 68.868 -0.117 0.000 0.917 62 T HN 0.445 nan 8.240 nan 0.000 0.487 63 V N 5.052 124.539 119.914 -0.711 0.000 2.971 63 V HA 0.790 4.910 4.120 -0.000 0.000 0.309 63 V C -2.061 173.402 176.094 -1.050 0.000 1.130 63 V CA -0.744 61.127 62.300 -0.714 0.000 0.964 63 V CB 2.028 33.611 31.823 -0.400 0.000 1.029 63 V HN 0.839 nan 8.190 nan 0.000 0.427 64 Y N 2.794 122.863 120.300 -0.385 0.000 2.588 64 Y HA 0.704 5.254 4.550 0.000 0.000 0.343 64 Y C -0.272 175.512 175.900 -0.194 0.000 1.065 64 Y CA -1.033 56.857 58.100 -0.350 0.000 1.038 64 Y CB 2.212 40.304 38.460 -0.613 0.000 1.297 64 Y HN 0.422 nan 8.280 nan 0.000 0.467 65 V N 2.638 122.608 119.914 0.093 0.000 2.394 65 V HA 0.317 4.437 4.120 -0.000 0.000 0.282 65 V C -0.208 175.977 176.094 0.152 0.000 1.031 65 V CA -1.075 61.290 62.300 0.109 0.000 0.881 65 V CB 1.321 33.194 31.823 0.082 0.000 0.982 65 V HN 0.585 nan 8.190 nan 0.000 0.451 66 V N 5.013 125.041 119.914 0.191 0.000 2.617 66 V HA 0.344 4.464 4.120 -0.000 0.000 0.304 66 V C 1.534 177.698 176.094 0.117 0.000 1.040 66 V CA 1.738 64.151 62.300 0.188 0.000 1.149 66 V CB 0.175 32.097 31.823 0.166 0.000 0.914 66 V HN 1.311 nan 8.190 nan 0.000 0.487 67 G N 3.248 112.106 108.800 0.098 0.000 2.225 67 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.254 67 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.254 67 G C 0.167 175.102 174.900 0.059 0.000 0.988 67 G CA 0.091 45.230 45.100 0.066 0.000 0.625 67 G HN 0.614 nan 8.290 nan 0.000 0.527 68 E N 0.261 120.501 120.200 0.067 0.000 2.312 68 E HA 0.445 4.795 4.350 -0.000 0.000 0.259 68 E C 1.581 178.206 176.600 0.041 0.000 1.122 68 E CA 0.221 56.655 56.400 0.056 0.000 0.922 68 E CB 0.379 30.119 29.700 0.066 0.000 1.109 68 E HN 0.099 nan 8.360 nan 0.000 0.442 69 T N 0.511 115.087 114.554 0.036 0.000 2.652 69 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 69 T C 1.557 176.266 174.700 0.015 0.000 1.039 69 T CA 1.955 64.069 62.100 0.024 0.000 1.153 69 T CB -0.132 68.750 68.868 0.024 0.000 0.863 69 T HN 0.427 nan 8.240 nan 0.000 0.428 70 V N 0.008 119.936 119.914 0.024 0.000 3.514 70 V HA 0.280 4.400 4.120 -0.000 0.000 0.301 70 V C 0.501 176.557 176.094 -0.063 0.000 1.346 70 V CA -0.333 61.973 62.300 0.011 0.000 1.156 70 V CB -1.098 30.755 31.823 0.050 0.000 1.029 70 V HN 0.154 nan 8.190 nan 0.000 0.428 71 T N 5.591 120.093 114.554 -0.087 0.000 2.799 71 T HA 0.342 4.692 4.350 -0.000 0.000 0.296 71 T C -1.625 172.912 174.700 -0.271 0.000 0.947 71 T CA -0.034 61.895 62.100 -0.286 0.000 1.141 71 T CB 1.007 69.840 68.868 -0.057 0.000 0.891 71 T HN 0.604 nan 8.240 nan 0.000 0.533 72 P HA 0.307 nan 4.420 nan 0.000 0.284 72 P C -0.238 177.064 177.300 0.003 0.000 1.292 72 P CA -1.039 61.947 63.100 -0.190 0.000 0.800 72 P CB 0.841 32.400 31.700 -0.234 0.000 1.188 73 R N 0.606 121.109 120.500 0.005 0.000 2.504 73 R HA 0.080 4.420 4.340 -0.000 0.000 0.291 73 R C 0.250 176.550 176.300 -0.001 0.000 0.974 73 R CA -0.058 56.043 56.100 0.001 0.000 1.077 73 R CB -0.513 29.780 30.300 -0.011 0.000 0.926 73 R HN 0.484 nan 8.270 nan 0.000 0.407 74 I N 4.175 124.621 120.570 -0.206 0.000 2.638 74 I HA 0.089 4.259 4.170 -0.000 0.000 0.286 74 I C 0.258 176.235 176.117 -0.233 0.000 1.088 74 I CA 0.357 61.340 61.300 -0.528 0.000 1.397 74 I CB 1.070 38.483 38.000 -0.979 0.000 1.414 74 I HN 0.904 nan 8.210 nan 0.000 0.566 75 T N 1.198 115.655 114.554 -0.162 0.000 2.831 75 T HA 0.283 4.633 4.350 -0.000 0.000 0.287 75 T C 0.275 174.941 174.700 -0.056 0.000 1.070 75 T CA -0.398 61.662 62.100 -0.067 0.000 1.010 75 T CB 1.384 70.252 68.868 0.001 0.000 1.264 75 T HN 0.631 nan 8.240 nan 0.000 0.532 76 D N -0.659 119.725 120.400 -0.027 0.000 2.378 76 D HA -0.047 4.593 4.640 -0.000 0.000 0.227 76 D C 1.209 177.513 176.300 0.007 0.000 1.012 76 D CA 0.569 54.560 54.000 -0.015 0.000 0.905 76 D CB -0.195 40.598 40.800 -0.011 0.000 0.895 76 D HN 0.668 nan 8.370 nan 0.000 0.532 77 Q N -0.232 119.583 119.800 0.024 0.000 2.282 77 Q HA 0.104 4.444 4.340 -0.000 0.000 0.206 77 Q C -0.254 175.788 176.000 0.071 0.000 0.878 77 Q CA -0.063 55.768 55.803 0.047 0.000 0.944 77 Q CB 0.699 29.471 28.738 0.057 0.000 1.100 77 Q HN 0.329 nan 8.270 nan 0.000 0.509 78 D N 0.181 120.621 120.400 0.067 0.000 2.437 78 D HA 0.335 4.975 4.640 -0.000 0.000 0.259 78 D C -0.807 175.546 176.300 0.088 0.000 1.118 78 D CA -0.444 53.631 54.000 0.125 0.000 1.017 78 D CB 2.197 43.094 40.800 0.162 0.000 1.120 78 D HN -0.199 nan 8.370 nan 0.000 0.541 79 V N 1.173 121.173 119.914 0.144 0.000 2.656 79 V HA 0.429 4.549 4.120 -0.000 0.000 0.307 79 V C -1.437 174.751 176.094 0.156 0.000 1.051 79 V CA -0.747 61.617 62.300 0.106 0.000 0.893 79 V CB 1.894 33.768 31.823 0.084 0.000 0.999 79 V HN 0.314 nan 8.190 nan 0.000 0.426 80 L N 7.197 128.482 121.223 0.102 0.000 2.307 80 L HA 0.708 5.048 4.340 -0.000 0.000 0.284 80 L C -0.715 176.229 176.870 0.122 0.000 1.023 80 L CA 0.087 55.004 54.840 0.128 0.000 0.810 80 L CB 1.819 43.910 42.059 0.054 0.000 1.231 80 L HN 0.483 nan 8.230 nan 0.000 0.423 81 V N 4.973 124.981 119.914 0.157 0.000 2.347 81 V HA 0.692 4.812 4.120 -0.000 0.000 0.280 81 V C 0.594 176.774 176.094 0.143 0.000 1.021 81 V CA -0.334 62.061 62.300 0.158 0.000 0.847 81 V CB 0.986 32.949 31.823 0.234 0.000 0.990 81 V HN 0.925 nan 8.190 nan 0.000 0.444 82 G N 5.122 113.987 108.800 0.107 0.000 2.372 82 G HA2 0.734 4.694 3.960 -0.000 0.000 0.323 82 G HA3 0.734 4.694 3.960 -0.000 0.000 0.323 82 G C -0.806 174.152 174.900 0.097 0.000 1.152 82 G CA -0.525 44.629 45.100 0.090 0.000 0.906 82 G HN 0.629 nan 8.290 nan 0.000 0.460 83 I N 1.836 122.473 120.570 0.110 0.000 2.355 83 I HA 0.475 4.645 4.170 -0.000 0.000 0.288 83 I C -0.047 176.150 176.117 0.133 0.000 0.999 83 I CA -0.495 60.903 61.300 0.164 0.000 1.163 83 I CB 1.940 40.045 38.000 0.176 0.000 1.316 83 I HN 0.443 nan 8.210 nan 0.000 0.454 84 S N 3.494 119.236 115.700 0.071 0.000 2.626 84 S HA 0.428 4.898 4.470 -0.000 0.000 0.275 84 S C 0.697 174.975 174.600 -0.536 0.000 1.175 84 S CA -0.243 57.882 58.200 -0.126 0.000 0.982 84 S CB 1.423 64.565 63.200 -0.097 0.000 1.093 84 S HN 0.834 nan 8.310 nan 0.000 0.472 85 G N 2.865 111.082 108.800 -0.972 0.000 2.459 85 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 85 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 85 G C 1.615 176.082 174.900 -0.722 0.000 1.183 85 G CA 1.377 45.486 45.100 -1.650 0.000 0.776 85 G HN 1.227 nan 8.290 nan 0.000 0.552 86 S N -0.322 115.138 115.700 -0.399 0.000 2.461 86 S HA 0.294 4.764 4.470 -0.000 0.000 0.228 86 S C 2.033 176.522 174.600 -0.183 0.000 1.005 86 S CA 1.135 59.198 58.200 -0.229 0.000 0.942 86 S CB -0.287 62.824 63.200 -0.149 0.000 0.776 86 S HN 1.664 nan 8.310 nan 0.000 0.514 87 G N 1.152 109.837 108.800 -0.193 0.000 2.168 87 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 87 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 87 G C 0.467 175.317 174.900 -0.083 0.000 0.997 87 G CA 0.563 45.591 45.100 -0.120 0.000 0.708 87 G HN 0.559 nan 8.290 nan 0.000 0.520 88 E N -0.283 119.866 120.200 -0.085 0.000 2.601 88 E HA 0.088 4.438 4.350 -0.000 0.000 0.219 88 E C 0.751 177.320 176.600 -0.051 0.000 0.964 88 E CA 0.238 56.602 56.400 -0.060 0.000 1.050 88 E CB 0.255 29.922 29.700 -0.057 0.000 1.068 88 E HN 0.378 nan 8.360 nan 0.000 0.496 89 T N 2.347 116.866 114.554 -0.058 0.000 2.778 89 T HA -0.015 4.335 4.350 -0.000 0.000 0.282 89 T C 1.330 176.012 174.700 -0.031 0.000 0.983 89 T CA 0.596 62.669 62.100 -0.045 0.000 1.193 89 T CB 0.753 69.593 68.868 -0.045 0.000 0.938 89 T HN 0.040 nan 8.240 nan 0.000 0.523 90 T N 3.160 117.699 114.554 -0.025 0.000 2.708 90 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 90 T C 2.466 177.158 174.700 -0.014 0.000 1.037 90 T CA 1.677 63.766 62.100 -0.019 0.000 1.146 90 T CB -0.324 68.534 68.868 -0.016 0.000 0.865 90 T HN 0.802 nan 8.240 nan 0.000 0.435 91 S N 1.274 116.967 115.700 -0.012 0.000 2.382 91 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 91 S C 2.176 176.775 174.600 -0.003 0.000 1.027 91 S CA 0.958 59.154 58.200 -0.006 0.000 0.991 91 S CB -0.903 62.295 63.200 -0.004 0.000 0.823 91 S HN 0.310 nan 8.310 nan 0.000 0.469 92 V N 1.563 121.474 119.914 -0.005 0.000 2.379 92 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 92 V C 2.666 178.759 176.094 -0.002 0.000 1.044 92 V CA 1.376 63.677 62.300 0.002 0.000 1.036 92 V CB -0.713 31.111 31.823 0.002 0.000 0.664 92 V HN 0.439 nan 8.190 nan 0.000 0.453 93 V N 0.810 120.717 119.914 -0.011 0.000 2.295 93 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 93 V C 2.359 178.446 176.094 -0.011 0.000 1.049 93 V CA 2.153 64.445 62.300 -0.014 0.000 1.024 93 V CB -0.828 30.983 31.823 -0.020 0.000 0.648 93 V HN 0.560 nan 8.190 nan 0.000 0.447 94 N N 0.121 118.815 118.700 -0.011 0.000 2.120 94 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 94 N C 1.733 177.237 175.510 -0.010 0.000 1.024 94 N CA 1.306 54.350 53.050 -0.010 0.000 0.852 94 N CB -0.329 38.153 38.487 -0.009 0.000 1.003 94 N HN 0.289 nan 8.380 nan 0.000 0.424 95 I N 0.921 121.487 120.570 -0.006 0.000 2.226 95 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 95 I C 1.882 177.991 176.117 -0.013 0.000 1.100 95 I CA 1.009 62.305 61.300 -0.007 0.000 1.374 95 I CB -0.980 37.025 38.000 0.007 0.000 1.057 95 I HN 0.034 nan 8.210 nan 0.000 0.413 96 S N 0.559 116.254 115.700 -0.007 0.000 2.383 96 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 96 S C 1.949 176.539 174.600 -0.017 0.000 1.026 96 S CA 1.144 59.339 58.200 -0.009 0.000 0.981 96 S CB -0.090 63.109 63.200 -0.001 0.000 0.818 96 S HN 0.261 nan 8.310 nan 0.000 0.472 97 K N 2.332 122.722 120.400 -0.016 0.000 2.057 97 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 97 K C 1.943 178.529 176.600 -0.024 0.000 1.049 97 K CA 1.516 57.792 56.287 -0.018 0.000 0.931 97 K CB -0.362 32.128 32.500 -0.016 0.000 0.714 97 K HN 0.117 nan 8.250 nan 0.000 0.440 98 K N 0.184 120.568 120.400 -0.027 0.000 2.057 98 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 98 K C 1.807 178.377 176.600 -0.049 0.000 1.049 98 K CA 1.580 57.846 56.287 -0.034 0.000 0.931 98 K CB -0.683 31.797 32.500 -0.033 0.000 0.714 98 K HN 0.182 nan 8.250 nan 0.000 0.440 99 A N 1.039 123.824 122.820 -0.058 0.000 1.902 99 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 99 A C 1.916 179.463 177.584 -0.062 0.000 1.181 99 A CA 1.655 53.642 52.037 -0.083 0.000 0.623 99 A CB -0.474 18.472 19.000 -0.090 0.000 0.818 99 A HN 0.186 nan 8.150 nan 0.000 0.443 100 K N 0.171 120.546 120.400 -0.040 0.000 2.097 100 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 100 K C 1.425 178.008 176.600 -0.028 0.000 1.049 100 K CA 1.472 57.742 56.287 -0.029 0.000 0.933 100 K CB -0.565 31.923 32.500 -0.020 0.000 0.717 100 K HN 0.472 nan 8.250 nan 0.000 0.442 101 D N 0.723 121.105 120.400 -0.030 0.000 2.144 101 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 101 D C 1.958 178.240 176.300 -0.031 0.000 0.978 101 D CA 0.669 54.653 54.000 -0.026 0.000 0.833 101 D CB -0.139 40.646 40.800 -0.025 0.000 0.961 101 D HN 0.178 nan 8.370 nan 0.000 0.470 102 I N -0.204 120.341 120.570 -0.042 0.000 2.493 102 I HA -0.106 4.064 4.170 -0.000 0.000 0.254 102 I C 1.716 177.808 176.117 -0.041 0.000 1.160 102 I CA 1.195 62.466 61.300 -0.048 0.000 1.445 102 I CB -0.023 37.932 38.000 -0.074 0.000 1.086 102 I HN 0.162 nan 8.210 nan 0.000 0.433 103 G N 0.024 108.800 108.800 -0.039 0.000 2.184 103 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.206 103 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.206 103 G C 0.344 175.227 174.900 -0.028 0.000 0.995 103 G CA 0.030 45.113 45.100 -0.027 0.000 0.651 103 G HN 0.281 nan 8.290 nan 0.000 0.511 104 S N 0.838 116.509 115.700 -0.048 0.000 2.566 104 S HA 0.371 4.841 4.470 -0.000 0.000 0.280 104 S C 0.779 175.368 174.600 -0.019 0.000 1.343 104 S CA 0.159 58.332 58.200 -0.046 0.000 1.036 104 S CB 1.103 64.244 63.200 -0.098 0.000 0.866 104 S HN 0.511 nan 8.310 nan 0.000 0.526 105 K N 0.322 120.723 120.400 0.002 0.000 2.107 105 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 105 K C -0.746 175.866 176.600 0.020 0.000 1.012 105 K CA -0.623 55.672 56.287 0.014 0.000 0.920 105 K CB 0.415 32.930 32.500 0.026 0.000 1.033 105 K HN 0.331 nan 8.250 nan 0.000 0.478 106 L N 0.985 122.222 121.223 0.024 0.000 2.438 106 L HA 0.329 4.669 4.340 -0.000 0.000 0.270 106 L C -1.572 175.321 176.870 0.039 0.000 0.972 106 L CA -0.615 54.244 54.840 0.031 0.000 0.831 106 L CB 2.041 44.111 42.059 0.018 0.000 1.273 106 L HN 0.292 nan 8.230 nan 0.000 0.405 107 V N 4.491 124.439 119.914 0.057 0.000 2.398 107 V HA 0.820 4.940 4.120 -0.000 0.000 0.286 107 V C 0.342 176.472 176.094 0.060 0.000 1.026 107 V CA -0.300 62.037 62.300 0.061 0.000 0.868 107 V CB 1.288 33.162 31.823 0.085 0.000 0.982 107 V HN 0.946 nan 8.190 nan 0.000 0.443 108 A N 5.034 127.879 122.820 0.042 0.000 2.260 108 A HA 0.730 5.050 4.320 -0.000 0.000 0.314 108 A C -0.508 177.101 177.584 0.043 0.000 1.257 108 A CA -0.444 51.615 52.037 0.037 0.000 0.871 108 A CB 0.940 19.947 19.000 0.012 0.000 1.166 108 A HN 0.669 nan 8.150 nan 0.000 0.522 109 V N 3.161 123.121 119.914 0.076 0.000 2.318 109 V HA 0.634 4.754 4.120 -0.000 0.000 0.271 109 V C 0.409 176.622 176.094 0.200 0.000 1.030 109 V CA 0.103 62.470 62.300 0.110 0.000 0.844 109 V CB 0.575 32.473 31.823 0.126 0.000 1.015 109 V HN 1.012 nan 8.190 nan 0.000 0.460 110 T N 2.741 117.382 114.554 0.144 0.000 2.853 110 T HA 0.544 4.894 4.350 -0.000 0.000 0.311 110 T C 0.890 175.599 174.700 0.015 0.000 1.307 110 T CA 0.321 62.414 62.100 -0.013 0.000 1.019 110 T CB 1.920 70.733 68.868 -0.091 0.000 1.264 110 T HN 0.602 nan 8.240 nan 0.000 0.497 111 G N 1.656 110.350 108.800 -0.177 0.000 2.939 111 G HA2 0.218 4.178 3.960 -0.000 0.000 0.210 111 G HA3 0.218 4.178 3.960 -0.000 0.000 0.210 111 G C 0.117 174.974 174.900 -0.071 0.000 1.160 111 G CA 0.079 45.149 45.100 -0.050 0.000 0.770 111 G HN 0.442 nan 8.290 nan 0.000 0.543 112 K N 0.959 121.299 120.400 -0.099 0.000 2.572 112 K HA 0.213 4.533 4.320 -0.000 0.000 0.244 112 K C 0.872 177.436 176.600 -0.060 0.000 0.965 112 K CA -0.617 55.623 56.287 -0.078 0.000 0.943 112 K CB 1.650 34.095 32.500 -0.092 0.000 1.154 112 K HN 0.363 nan 8.250 nan 0.000 0.447 113 R N 0.624 121.096 120.500 -0.047 0.000 2.241 113 R HA -0.103 4.237 4.340 -0.000 0.000 0.224 113 R C 0.060 176.339 176.300 -0.034 0.000 1.101 113 R CA 1.541 57.618 56.100 -0.038 0.000 0.995 113 R CB -0.060 30.219 30.300 -0.034 0.000 0.870 113 R HN 0.299 nan 8.270 nan 0.000 0.463 114 D N 0.895 121.273 120.400 -0.037 0.000 2.368 114 D HA -0.010 4.630 4.640 -0.000 0.000 0.218 114 D C 0.175 176.454 176.300 -0.035 0.000 1.112 114 D CA -0.227 53.754 54.000 -0.032 0.000 0.834 114 D CB 0.187 40.969 40.800 -0.030 0.000 0.953 114 D HN 0.254 nan 8.370 nan 0.000 0.505 115 S N -0.853 114.822 115.700 -0.043 0.000 2.608 115 S HA 0.195 4.665 4.470 -0.000 0.000 0.261 115 S C 1.369 175.946 174.600 -0.038 0.000 1.314 115 S CA -0.381 57.791 58.200 -0.047 0.000 0.992 115 S CB 1.472 64.632 63.200 -0.066 0.000 0.935 115 S HN 0.006 nan 8.310 nan 0.000 0.564 116 S N 0.476 116.153 115.700 -0.037 0.000 2.365 116 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 116 S C 1.697 176.281 174.600 -0.027 0.000 1.039 116 S CA 1.460 59.642 58.200 -0.030 0.000 1.033 116 S CB -0.775 62.407 63.200 -0.029 0.000 0.887 116 S HN 0.643 nan 8.310 nan 0.000 0.447 117 L N 1.654 122.858 121.223 -0.032 0.000 2.056 117 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 117 L C 2.383 179.241 176.870 -0.020 0.000 1.078 117 L CA 1.829 56.654 54.840 -0.025 0.000 0.749 117 L CB -1.005 41.036 42.059 -0.030 0.000 0.901 117 L HN 0.249 nan 8.230 nan 0.000 0.433 118 A N -0.668 122.136 122.820 -0.026 0.000 1.933 118 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 118 A C 2.288 179.862 177.584 -0.016 0.000 1.175 118 A CA 1.878 53.903 52.037 -0.021 0.000 0.628 118 A CB -0.527 18.456 19.000 -0.029 0.000 0.814 118 A HN 0.501 nan 8.150 nan 0.000 0.444 119 K N -0.963 119.426 120.400 -0.018 0.000 2.209 119 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 119 K C 1.728 178.321 176.600 -0.011 0.000 1.048 119 K CA 1.400 57.678 56.287 -0.015 0.000 0.940 119 K CB -0.216 32.275 32.500 -0.016 0.000 0.729 119 K HN 0.511 nan 8.250 nan 0.000 0.451 120 M N 0.314 119.908 119.600 -0.011 0.000 2.541 120 M HA 0.058 4.538 4.480 -0.000 0.000 0.252 120 M C 0.516 176.814 176.300 -0.003 0.000 1.125 120 M CA -0.023 55.273 55.300 -0.008 0.000 1.091 120 M CB 0.361 32.956 32.600 -0.009 0.000 1.420 120 M HN -0.005 nan 8.290 nan 0.000 0.486 121 A N 0.461 123.281 122.820 -0.001 0.000 2.316 121 A HA 0.149 4.469 4.320 -0.000 0.000 0.284 121 A C 0.475 178.063 177.584 0.007 0.000 1.115 121 A CA -0.543 51.497 52.037 0.006 0.000 0.812 121 A CB 0.383 19.387 19.000 0.007 0.000 1.064 121 A HN 0.287 nan 8.150 nan 0.000 0.489 122 D N 0.185 120.593 120.400 0.013 0.000 2.183 122 D HA 0.016 4.656 4.640 -0.000 0.000 0.203 122 D C -0.096 176.214 176.300 0.017 0.000 0.969 122 D CA 1.507 55.516 54.000 0.014 0.000 0.842 122 D CB 0.264 41.075 40.800 0.019 0.000 0.957 122 D HN 0.226 nan 8.370 nan 0.000 0.484 123 V N 1.555 121.481 119.914 0.021 0.000 2.623 123 V HA 0.197 4.317 4.120 -0.000 0.000 0.304 123 V C -0.254 175.850 176.094 0.017 0.000 1.054 123 V CA -0.725 61.588 62.300 0.022 0.000 0.882 123 V CB 2.718 34.562 31.823 0.035 0.000 1.002 123 V HN -0.247 nan 8.190 nan 0.000 0.424 124 V N 5.892 125.809 119.914 0.004 0.000 2.311 124 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 124 V C 0.002 176.082 176.094 -0.023 0.000 1.022 124 V CA -0.343 61.953 62.300 -0.007 0.000 0.830 124 V CB 1.273 33.087 31.823 -0.014 0.000 1.012 124 V HN 0.876 nan 8.190 nan 0.000 0.452 125 M N 7.192 126.773 119.600 -0.031 0.000 2.206 125 M HA 0.411 4.891 4.480 -0.000 0.000 0.353 125 M C -0.698 175.520 176.300 -0.137 0.000 1.242 125 M CA 0.019 55.262 55.300 -0.095 0.000 1.179 125 M CB 0.836 33.388 32.600 -0.080 0.000 1.374 125 M HN 0.362 nan 8.290 nan 0.000 0.427 126 V N 6.021 125.856 119.914 -0.132 0.000 2.427 126 V HA 0.348 4.468 4.120 -0.000 0.000 0.268 126 V C -0.368 175.640 176.094 -0.144 0.000 1.046 126 V CA -0.452 61.792 62.300 -0.094 0.000 0.970 126 V CB 0.767 32.551 31.823 -0.065 0.000 1.001 126 V HN 0.563 nan 8.190 nan 0.000 0.476 127 V N 6.302 126.183 119.914 -0.056 0.000 2.380 127 V HA 0.387 4.507 4.120 -0.000 0.000 0.286 127 V C 0.086 176.270 176.094 0.150 0.000 1.015 127 V CA -1.139 61.131 62.300 -0.049 0.000 0.834 127 V CB 1.582 33.310 31.823 -0.159 0.000 1.009 127 V HN 0.729 nan 8.190 nan 0.000 0.428 128 K N 2.700 123.156 120.400 0.092 0.000 2.295 128 K HA 0.381 4.701 4.320 -0.000 0.000 0.270 128 K C 1.169 177.912 176.600 0.238 0.000 1.011 128 K CA 0.309 56.678 56.287 0.137 0.000 0.953 128 K CB 1.645 34.176 32.500 0.052 0.000 0.956 128 K HN 0.702 nan 8.250 nan 0.000 0.477 129 G N 2.017 110.975 108.800 0.264 0.000 2.557 129 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.213 129 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.213 129 G C 0.111 175.160 174.900 0.248 0.000 1.221 129 G CA 0.149 45.405 45.100 0.260 0.000 0.832 129 G HN 0.494 nan 8.290 nan 0.000 0.556 130 K N 0.713 121.212 120.400 0.166 0.000 2.249 130 K HA 0.415 4.735 4.320 -0.000 0.000 0.280 130 K C -0.047 176.602 176.600 0.082 0.000 1.033 130 K CA -0.260 56.119 56.287 0.153 0.000 0.946 130 K CB 0.617 33.164 32.500 0.078 0.000 1.005 130 K HN 0.108 nan 8.250 nan 0.000 0.469 131 M N 2.441 122.063 119.600 0.037 0.000 2.283 131 M HA 0.004 4.484 4.480 -0.000 0.000 0.314 131 M C 1.648 177.915 176.300 -0.055 0.000 1.153 131 M CA -0.140 55.113 55.300 -0.078 0.000 1.084 131 M CB 1.434 33.917 32.600 -0.195 0.000 1.468 131 M HN 0.644 nan 8.290 nan 0.000 0.474 132 K N 1.204 121.553 120.400 -0.084 0.000 2.059 132 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 132 K C 1.472 178.044 176.600 -0.046 0.000 1.050 132 K CA 2.547 58.793 56.287 -0.068 0.000 0.927 132 K CB -0.785 31.659 32.500 -0.093 0.000 0.714 132 K HN 0.881 nan 8.250 nan 0.000 0.447 133 Q N -0.527 119.244 119.800 -0.049 0.000 2.451 133 Q HA 0.118 4.458 4.340 -0.000 0.000 0.206 133 Q C -0.039 175.954 176.000 -0.013 0.000 0.947 133 Q CA 0.434 56.219 55.803 -0.030 0.000 0.937 133 Q CB 0.026 28.745 28.738 -0.032 0.000 1.025 133 Q HN 0.587 nan 8.270 nan 0.000 0.511 134 E N 1.506 121.703 120.200 -0.005 0.000 2.266 134 E HA 0.306 4.656 4.350 -0.000 0.000 0.277 134 E C -0.830 175.781 176.600 0.020 0.000 1.018 134 E CA -0.685 55.727 56.400 0.020 0.000 0.840 134 E CB 1.226 30.960 29.700 0.055 0.000 1.082 134 E HN 0.162 nan 8.360 nan 0.000 0.395 135 R N 1.832 122.345 120.500 0.022 0.000 2.308 135 R HA 0.013 4.353 4.340 -0.000 0.000 0.305 135 R C 0.395 176.711 176.300 0.027 0.000 1.053 135 R CA -0.095 56.017 56.100 0.019 0.000 0.957 135 R CB 0.658 30.967 30.300 0.016 0.000 1.022 135 R HN 0.653 nan 8.270 nan 0.000 0.461 136 D N 2.250 122.663 120.400 0.022 0.000 2.144 136 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 136 D C 1.419 177.735 176.300 0.027 0.000 0.984 136 D CA 1.455 55.471 54.000 0.026 0.000 0.834 136 D CB 0.507 41.318 40.800 0.018 0.000 0.955 136 D HN 0.579 nan 8.370 nan 0.000 0.465 137 E N 0.603 120.816 120.200 0.021 0.000 2.110 137 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 137 E C 2.429 179.045 176.600 0.027 0.000 0.988 137 E CA 0.795 57.208 56.400 0.021 0.000 0.804 137 E CB -0.570 29.140 29.700 0.016 0.000 0.745 137 E HN 0.486 nan 8.360 nan 0.000 0.458 138 I N 0.616 121.203 120.570 0.029 0.000 2.233 138 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 138 I C 2.576 178.718 176.117 0.042 0.000 1.093 138 I CA 0.469 61.789 61.300 0.033 0.000 1.380 138 I CB -0.214 37.805 38.000 0.031 0.000 1.067 138 I HN 0.042 nan 8.210 nan 0.000 0.413 139 L N 1.114 122.364 121.223 0.044 0.000 2.042 139 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 139 L C 2.694 179.596 176.870 0.053 0.000 1.076 139 L CA 2.337 57.205 54.840 0.047 0.000 0.749 139 L CB -0.724 41.366 42.059 0.051 0.000 0.893 139 L HN 0.353 nan 8.230 nan 0.000 0.432 140 S N -1.757 113.972 115.700 0.048 0.000 2.481 140 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 140 S C 1.933 176.565 174.600 0.053 0.000 0.996 140 S CA 0.872 59.102 58.200 0.050 0.000 0.942 140 S CB -0.483 62.740 63.200 0.037 0.000 0.768 140 S HN 0.596 nan 8.310 nan 0.000 0.520 141 Q N 1.215 121.046 119.800 0.052 0.000 2.167 141 Q HA 0.143 4.483 4.340 -0.000 0.000 0.202 141 Q C 1.797 177.838 176.000 0.069 0.000 0.970 141 Q CA 1.556 57.389 55.803 0.050 0.000 0.855 141 Q CB -0.490 28.274 28.738 0.044 0.000 0.911 141 Q HN 0.695 nan 8.270 nan 0.000 0.438 142 L N -1.257 120.031 121.223 0.108 0.000 2.298 142 L HA 0.315 4.655 4.340 -0.000 0.000 0.209 142 L C 0.516 177.544 176.870 0.263 0.000 1.084 142 L CA 0.500 55.458 54.840 0.196 0.000 0.816 142 L CB 0.148 42.361 42.059 0.257 0.000 0.967 142 L HN 0.108 nan 8.230 nan 0.000 0.460 143 A N 0.813 123.759 122.820 0.210 0.000 3.159 143 A HA 0.468 4.788 4.320 -0.000 0.000 0.330 143 A C -2.550 175.104 177.584 0.117 0.000 1.032 143 A CA -1.106 51.073 52.037 0.236 0.000 0.841 143 A CB -0.212 18.910 19.000 0.203 0.000 1.093 143 A HN -0.124 nan 8.150 nan 0.000 0.478 144 P HA 0.323 nan 4.420 nan 0.000 0.274 144 P C 0.554 177.886 177.300 0.054 0.000 1.237 144 P CA 0.066 63.197 63.100 0.052 0.000 0.793 144 P CB 0.839 32.558 31.700 0.032 0.000 0.977 145 L N -0.037 121.211 121.223 0.042 0.000 3.717 145 L HA -0.290 4.050 4.340 -0.000 0.000 0.414 145 L C 1.128 178.032 176.870 0.056 0.000 1.228 145 L CA 0.754 55.617 54.840 0.038 0.000 0.918 145 L CB -2.527 39.551 42.059 0.032 0.000 1.865 145 L HN 0.918 nan 8.230 nan 0.000 0.922 146 G N -2.149 106.693 108.800 0.071 0.000 2.143 146 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.249 146 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.249 146 G C 0.636 175.633 174.900 0.162 0.000 0.981 146 G CA 0.700 45.869 45.100 0.115 0.000 0.665 146 G HN 0.349 nan 8.290 nan 0.000 0.528 147 T N 0.192 114.822 114.554 0.126 0.000 2.653 147 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 147 T C 2.333 177.105 174.700 0.120 0.000 1.035 147 T CA 2.182 64.362 62.100 0.134 0.000 1.154 147 T CB -0.182 68.781 68.868 0.158 0.000 0.862 147 T HN 0.381 nan 8.240 nan 0.000 0.441 148 M N 0.592 120.241 119.600 0.081 0.000 2.132 148 M HA 0.073 4.553 4.480 -0.000 0.000 0.263 148 M C 1.760 178.080 176.300 0.034 0.000 1.065 148 M CA 1.158 56.442 55.300 -0.026 0.000 1.122 148 M CB -0.803 31.683 32.600 -0.190 0.000 1.365 148 M HN 0.313 nan 8.290 nan 0.000 0.411 149 F N 0.814 120.766 119.950 0.005 0.000 2.095 149 F HA -0.221 4.306 4.527 0.000 0.000 0.298 149 F C 1.858 177.672 175.800 0.024 0.000 1.104 149 F CA 2.231 60.241 58.000 0.016 0.000 1.232 149 F CB -0.495 38.509 39.000 0.008 0.000 0.987 149 F HN 0.283 nan 8.300 nan 0.000 0.475 150 E N 0.517 120.669 120.200 -0.079 0.000 2.077 150 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 150 E C 2.346 178.843 176.600 -0.172 0.000 0.989 150 E CA 1.625 57.930 56.400 -0.158 0.000 0.800 150 E CB -0.380 29.358 29.700 0.062 0.000 0.746 150 E HN 0.463 nan 8.360 nan 0.000 0.452 151 L N 0.652 121.831 121.223 -0.072 0.000 2.046 151 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 151 L C 2.517 179.335 176.870 -0.088 0.000 1.077 151 L CA 1.215 56.030 54.840 -0.041 0.000 0.747 151 L CB -0.531 41.537 42.059 0.015 0.000 0.896 151 L HN 0.183 nan 8.230 nan 0.000 0.432 152 T N -0.219 114.256 114.554 -0.132 0.000 2.821 152 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 152 T C 2.015 176.627 174.700 -0.147 0.000 1.046 152 T CA 1.165 63.204 62.100 -0.101 0.000 1.139 152 T CB -0.168 68.664 68.868 -0.059 0.000 0.871 152 T HN 0.424 nan 8.240 nan 0.000 0.454 153 A N 1.367 123.962 122.820 -0.376 0.000 1.902 153 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 153 A C 2.238 179.741 177.584 -0.135 0.000 1.181 153 A CA 1.707 53.539 52.037 -0.342 0.000 0.623 153 A CB -0.651 17.879 19.000 -0.784 0.000 0.818 153 A HN 0.391 nan 8.150 nan 0.000 0.443 154 M N 0.014 119.532 119.600 -0.137 0.000 2.086 154 M HA -0.057 4.423 4.480 -0.000 0.000 0.261 154 M C 1.824 178.094 176.300 -0.050 0.000 1.067 154 M CA 1.618 56.877 55.300 -0.068 0.000 1.116 154 M CB -0.591 31.991 32.600 -0.030 0.000 1.348 154 M HN 0.399 nan 8.290 nan 0.000 0.407 155 I N -0.995 119.558 120.570 -0.028 0.000 2.252 155 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 155 I C 2.190 178.301 176.117 -0.010 0.000 1.102 155 I CA 1.103 62.398 61.300 -0.009 0.000 1.385 155 I CB -0.565 37.442 38.000 0.011 0.000 1.064 155 I HN 0.311 nan 8.210 nan 0.000 0.414 156 F N 1.747 121.633 119.950 -0.107 0.000 2.095 156 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 156 F C 2.136 177.854 175.800 -0.137 0.000 1.104 156 F CA 1.769 59.702 58.000 -0.112 0.000 1.232 156 F CB -0.442 38.479 39.000 -0.132 0.000 0.987 156 F HN -0.104 nan 8.300 nan 0.000 0.475 157 L N -0.071 120.865 121.223 -0.480 0.000 2.093 157 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 157 L C 2.137 178.803 176.870 -0.340 0.000 1.085 157 L CA 1.334 55.776 54.840 -0.664 0.000 0.755 157 L CB -0.813 40.871 42.059 -0.625 0.000 0.904 157 L HN 0.101 nan 8.230 nan 0.000 0.435 158 D N 0.111 120.404 120.400 -0.179 0.000 2.178 158 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 158 D C 2.227 178.462 176.300 -0.108 0.000 0.974 158 D CA 1.332 55.288 54.000 -0.074 0.000 0.841 158 D CB 0.113 40.896 40.800 -0.028 0.000 0.953 158 D HN 0.301 nan 8.370 nan 0.000 0.478 159 A N 0.794 123.508 122.820 -0.177 0.000 1.930 159 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 159 A C 2.177 179.641 177.584 -0.201 0.000 1.175 159 A CA 0.827 52.771 52.037 -0.154 0.000 0.627 159 A CB -0.648 18.282 19.000 -0.115 0.000 0.815 159 A HN 0.230 nan 8.150 nan 0.000 0.443 160 L N -0.184 120.803 121.223 -0.393 0.000 2.046 160 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 160 L C 2.391 179.206 176.870 -0.092 0.000 1.077 160 L CA 1.698 56.349 54.840 -0.314 0.000 0.747 160 L CB -0.380 41.344 42.059 -0.558 0.000 0.896 160 L HN 0.155 nan 8.230 nan 0.000 0.432 161 V N -0.016 119.877 119.914 -0.034 0.000 2.287 161 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 161 V C 2.785 178.887 176.094 0.012 0.000 1.053 161 V CA 1.724 64.050 62.300 0.043 0.000 1.027 161 V CB -1.273 30.594 31.823 0.074 0.000 0.646 161 V HN 0.623 nan 8.190 nan 0.000 0.447 162 A N -0.134 122.676 122.820 -0.016 0.000 1.908 162 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 162 A C 2.193 179.766 177.584 -0.019 0.000 1.181 162 A CA 2.274 54.302 52.037 -0.016 0.000 0.627 162 A CB -0.531 18.456 19.000 -0.022 0.000 0.818 162 A HN 0.592 nan 8.150 nan 0.000 0.445 163 E N 0.221 120.405 120.200 -0.026 0.000 2.047 163 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 163 E C 1.696 178.287 176.600 -0.015 0.000 0.987 163 E CA 1.445 57.832 56.400 -0.022 0.000 0.799 163 E CB -0.408 29.279 29.700 -0.021 0.000 0.752 163 E HN 0.632 nan 8.360 nan 0.000 0.449 164 I N 0.011 120.586 120.570 0.008 0.000 2.286 164 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 164 I C 2.464 178.581 176.117 0.001 0.000 1.115 164 I CA 1.135 62.455 61.300 0.034 0.000 1.392 164 I CB -0.276 37.788 38.000 0.107 0.000 1.065 164 I HN 0.214 nan 8.210 nan 0.000 0.418 165 M N -0.717 118.881 119.600 -0.004 0.000 2.086 165 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 165 M C 2.428 178.686 176.300 -0.069 0.000 1.067 165 M CA 1.830 57.115 55.300 -0.024 0.000 1.116 165 M CB -0.376 32.217 32.600 -0.011 0.000 1.348 165 M HN 0.240 nan 8.290 nan 0.000 0.407 166 M N 0.684 120.240 119.600 -0.073 0.000 2.080 166 M HA -0.232 4.248 4.480 -0.000 0.000 0.260 166 M C 2.023 178.169 176.300 -0.258 0.000 1.068 166 M CA 2.006 57.235 55.300 -0.117 0.000 1.109 166 M CB -0.448 32.111 32.600 -0.069 0.000 1.342 166 M HN 0.200 nan 8.290 nan 0.000 0.405 167 Q N -0.621 119.061 119.800 -0.196 0.000 2.170 167 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 167 Q C 1.490 177.282 176.000 -0.347 0.000 0.976 167 Q CA 1.413 57.076 55.803 -0.233 0.000 0.858 167 Q CB -0.122 28.564 28.738 -0.087 0.000 0.907 167 Q HN 0.542 nan 8.270 nan 0.000 0.433 168 K N -0.489 119.768 120.400 -0.240 0.000 2.374 168 K HA 0.053 4.373 4.320 -0.000 0.000 0.196 168 K C -0.758 175.810 176.600 -0.053 0.000 1.023 168 K CA -0.016 56.198 56.287 -0.122 0.000 1.103 168 K CB 0.377 32.839 32.500 -0.063 0.000 0.848 168 K HN 0.249 nan 8.250 nan 0.000 0.528 169 H N -0.014 119.049 119.070 -0.011 0.000 2.713 169 H HA -0.173 4.383 4.556 -0.000 0.000 0.311 169 H C -0.783 174.531 175.328 -0.022 0.000 1.175 169 H CA 0.278 56.317 56.048 -0.014 0.000 1.143 169 H CB -2.053 27.700 29.762 -0.014 0.000 1.434 169 H HN 0.140 nan 8.280 nan 0.000 0.418 170 L N 0.673 121.909 121.223 0.023 0.000 2.343 170 L HA 0.501 4.841 4.340 -0.000 0.000 0.275 170 L C 1.087 177.957 176.870 -0.001 0.000 1.056 170 L CA -0.224 54.618 54.840 0.003 0.000 0.804 170 L CB 1.511 43.558 42.059 -0.021 0.000 1.203 170 L HN 0.410 nan 8.230 nan 0.000 0.440 171 T N -3.024 111.524 114.554 -0.011 0.000 2.927 171 T HA 0.220 4.570 4.350 -0.000 0.000 0.286 171 T C 0.739 175.416 174.700 -0.038 0.000 1.040 171 T CA -0.734 61.356 62.100 -0.018 0.000 1.010 171 T CB 1.726 70.584 68.868 -0.016 0.000 1.177 171 T HN 0.705 nan 8.240 nan 0.000 0.546 172 E N 0.329 120.504 120.200 -0.043 0.000 2.097 172 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 172 E C 2.022 178.560 176.600 -0.103 0.000 1.000 172 E CA 1.478 57.837 56.400 -0.069 0.000 0.804 172 E CB -0.064 29.600 29.700 -0.059 0.000 0.740 172 E HN 0.485 nan 8.360 nan 0.000 0.454 173 K N 0.402 120.753 120.400 -0.082 0.000 2.147 173 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 173 K C 1.608 178.145 176.600 -0.104 0.000 1.049 173 K CA 1.464 57.694 56.287 -0.094 0.000 0.936 173 K CB -0.514 31.948 32.500 -0.063 0.000 0.722 173 K HN 0.414 nan 8.250 nan 0.000 0.446 174 D N 0.300 120.651 120.400 -0.082 0.000 2.117 174 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 174 D C 1.852 178.092 176.300 -0.101 0.000 0.987 174 D CA 1.040 54.996 54.000 -0.075 0.000 0.829 174 D CB -0.120 40.650 40.800 -0.051 0.000 0.961 174 D HN 0.115 nan 8.370 nan 0.000 0.460 175 L N 1.029 122.178 121.223 -0.124 0.000 2.056 175 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 175 L C 2.325 178.981 176.870 -0.357 0.000 1.078 175 L CA 1.228 55.967 54.840 -0.168 0.000 0.749 175 L CB -0.544 41.434 42.059 -0.135 0.000 0.901 175 L HN -0.015 nan 8.230 nan 0.000 0.433 176 E N -0.354 119.595 120.200 -0.419 0.000 2.160 176 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 176 E C 2.186 178.531 176.600 -0.425 0.000 0.991 176 E CA 1.037 57.015 56.400 -0.702 0.000 0.810 176 E CB -0.018 29.414 29.700 -0.447 0.000 0.742 176 E HN 0.492 nan 8.360 nan 0.000 0.466 177 A N 0.666 123.367 122.820 -0.199 0.000 2.015 177 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 177 A C 1.958 179.531 177.584 -0.019 0.000 1.163 177 A CA 1.037 53.028 52.037 -0.077 0.000 0.646 177 A CB -0.165 18.799 19.000 -0.058 0.000 0.806 177 A HN 0.138 nan 8.150 nan 0.000 0.448 178 R N -0.831 119.648 120.500 -0.034 0.000 2.282 178 R HA 0.056 4.396 4.340 -0.000 0.000 0.195 178 R C 0.192 176.571 176.300 0.133 0.000 0.909 178 R CA 0.179 56.308 56.100 0.048 0.000 1.039 178 R CB -0.064 30.275 30.300 0.066 0.000 1.015 178 R HN 0.812 nan 8.270 nan 0.000 0.513 179 H N 0.684 119.665 119.070 -0.149 0.000 2.707 179 H HA 0.346 4.902 4.556 -0.000 0.000 0.359 179 H C -0.334 174.977 175.328 -0.029 0.000 1.113 179 H CA -1.188 54.761 56.048 -0.165 0.000 1.422 179 H CB 0.417 29.890 29.762 -0.481 0.000 1.443 179 H HN -0.002 nan 8.280 nan 0.000 0.591 180 A N 2.630 125.449 122.820 -0.002 0.000 2.498 180 A HA 0.360 4.680 4.320 -0.000 0.000 0.239 180 A C 1.354 178.778 177.584 -0.267 0.000 1.068 180 A CA 0.129 52.115 52.037 -0.085 0.000 0.766 180 A CB -0.067 18.919 19.000 -0.025 0.000 1.003 180 A HN 1.135 nan 8.150 nan 0.000 0.497 181 V N 0.347 120.156 119.914 -0.175 0.000 3.548 181 V HA 0.168 4.288 4.120 -0.000 0.000 0.279 181 V C 1.469 177.503 176.094 -0.100 0.000 1.446 181 V CA 0.571 62.763 62.300 -0.181 0.000 1.023 181 V CB -1.007 30.741 31.823 -0.125 0.000 0.820 181 V HN 0.723 nan 8.190 nan 0.000 0.438 182 L N 0.554 121.736 121.223 -0.068 0.000 2.046 182 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 182 L C 2.649 179.493 176.870 -0.042 0.000 1.077 182 L CA 2.236 57.050 54.840 -0.044 0.000 0.747 182 L CB -0.346 41.696 42.059 -0.029 0.000 0.896 182 L HN 0.401 nan 8.230 nan 0.000 0.432 183 E N -0.822 119.349 120.200 -0.047 0.000 2.447 183 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 183 E C 1.518 178.091 176.600 -0.045 0.000 1.028 183 E CA 0.250 56.627 56.400 -0.039 0.000 0.876 183 E CB 0.381 30.061 29.700 -0.032 0.000 0.885 183 E HN 0.540 nan 8.360 nan 0.000 0.500 184 E N -0.483 119.677 120.200 -0.065 0.000 2.290 184 E HA 0.089 4.439 4.350 -0.000 0.000 0.199 184 E C 1.115 177.681 176.600 -0.056 0.000 0.912 184 E CA 0.435 56.795 56.400 -0.065 0.000 0.924 184 E CB 0.827 30.469 29.700 -0.095 0.000 0.901 184 E HN 0.249 nan 8.360 nan 0.000 0.487 185 G N 1.312 110.073 108.800 -0.064 0.000 2.159 185 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.256 185 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.256 185 G C 0.690 175.568 174.900 -0.037 0.000 0.977 185 G CA 0.147 45.221 45.100 -0.043 0.000 0.652 185 G HN 0.726 nan 8.290 nan 0.000 0.531 186 G N 0.000 108.766 108.800 -0.057 0.000 5.446 186 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 186 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 186 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925