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 3g6b_1_A DATA FIRST_RESID 41 DATA SEQUENCE RIEEVKERFV NLNRLFQELV GDFQAKSDQL VSVIQDMEKI SENIMEELKK DATA SEQUENCE SGTNVDQIVE RVKEASSQIG ETLENIRSIE KLIQNIMRIA RETNILALNA DATA SEQUENCE TIEAARAGEA GKGFMIVANE VQNLSNETNE VTKQIVEKAR EILESSQRSL DATA SEQUENCE ENLEFMANLF ETVGKTLQNM VRFMENIVKL LQEVRNSLDT SKESLSEKSA DATA SEQUENCE EIDSATKVLE ETA 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 41 R HA 0.000 nan 4.340 nan 0.000 0.208 41 R C 0.000 176.301 176.300 0.002 0.000 0.893 41 R CA 0.000 56.102 56.100 0.002 0.000 0.921 41 R CB 0.000 30.301 30.300 0.002 0.000 0.687 42 I N 2.778 123.342 120.570 -0.009 0.000 2.229 42 I HA -0.302 3.868 4.170 0.000 0.000 0.250 42 I C 2.079 178.188 176.117 -0.013 0.000 1.096 42 I CA 1.622 62.909 61.300 -0.021 0.000 1.358 42 I CB -1.061 36.919 38.000 -0.033 0.000 1.047 42 I HN 0.385 nan 8.210 nan 0.000 0.422 43 E N 1.038 121.236 120.200 -0.003 0.000 2.051 43 E HA -0.235 4.115 4.350 0.000 0.000 0.192 43 E C 2.081 178.695 176.600 0.024 0.000 0.991 43 E CA 1.647 58.050 56.400 0.006 0.000 0.799 43 E CB -0.082 29.622 29.700 0.006 0.000 0.748 43 E HN 0.763 nan 8.360 nan 0.000 0.449 44 E N 0.013 120.230 120.200 0.027 0.000 2.153 44 E HA -0.133 4.217 4.350 0.000 0.000 0.194 44 E C 2.100 178.741 176.600 0.068 0.000 0.988 44 E CA 1.451 57.875 56.400 0.040 0.000 0.811 44 E CB -0.284 29.436 29.700 0.032 0.000 0.746 44 E HN 0.029 nan 8.360 nan 0.000 0.466 45 V N 1.397 121.356 119.914 0.075 0.000 2.379 45 V HA -0.205 3.916 4.120 0.000 0.000 0.245 45 V C 2.557 178.763 176.094 0.188 0.000 1.044 45 V CA 1.961 64.349 62.300 0.147 0.000 1.036 45 V CB -0.597 31.278 31.823 0.088 0.000 0.664 45 V HN 0.261 nan 8.190 nan 0.000 0.453 46 K N 0.273 120.712 120.400 0.064 0.000 2.032 46 K HA -0.234 4.086 4.320 0.000 0.000 0.209 46 K C 2.149 178.814 176.600 0.108 0.000 1.048 46 K CA 1.970 58.282 56.287 0.043 0.000 0.927 46 K CB -0.114 32.383 32.500 -0.004 0.000 0.712 46 K HN 0.534 nan 8.250 nan 0.000 0.441 47 E N -0.263 119.988 120.200 0.086 0.000 2.106 47 E HA -0.191 4.160 4.350 0.000 0.000 0.192 47 E C 2.161 178.817 176.600 0.094 0.000 0.984 47 E CA 0.785 57.231 56.400 0.076 0.000 0.806 47 E CB 0.052 29.782 29.700 0.050 0.000 0.750 47 E HN 0.148 nan 8.360 nan 0.000 0.458 48 R N 0.204 120.773 120.500 0.114 0.000 2.073 48 R HA -0.143 4.197 4.340 0.000 0.000 0.234 48 R C 1.909 178.249 176.300 0.067 0.000 1.134 48 R CA 1.323 57.471 56.100 0.080 0.000 0.952 48 R CB -0.428 29.922 30.300 0.083 0.000 0.850 48 R HN 0.095 nan 8.270 nan 0.000 0.433 49 F N -0.521 119.424 119.950 -0.009 0.000 2.102 49 F HA -0.206 4.321 4.527 0.000 0.000 0.298 49 F C 2.249 178.044 175.800 -0.008 0.000 1.105 49 F CA 1.503 59.492 58.000 -0.017 0.000 1.239 49 F CB -0.506 38.480 39.000 -0.024 0.000 0.991 49 F HN -0.155 nan 8.300 nan 0.000 0.474 50 V N 0.099 120.126 119.914 0.188 0.000 2.233 50 V HA -0.350 3.770 4.120 0.000 0.000 0.247 50 V C 2.382 178.520 176.094 0.072 0.000 1.050 50 V CA 2.173 64.540 62.300 0.111 0.000 1.010 50 V CB -0.815 31.058 31.823 0.083 0.000 0.637 50 V HN 0.384 nan 8.190 nan 0.000 0.444 51 N N 0.111 118.844 118.700 0.056 0.000 2.060 51 N HA -0.195 4.545 4.740 0.000 0.000 0.195 51 N C 1.818 177.346 175.510 0.030 0.000 1.028 51 N CA 1.999 55.071 53.050 0.037 0.000 0.861 51 N CB -0.288 38.215 38.487 0.026 0.000 1.029 51 N HN 0.418 nan 8.380 nan 0.000 0.428 52 L N 0.673 121.896 121.223 -0.000 0.000 2.017 52 L HA -0.189 4.151 4.340 0.000 0.000 0.208 52 L C 2.264 179.160 176.870 0.044 0.000 1.073 52 L CA 1.363 56.191 54.840 -0.020 0.000 0.745 52 L CB -0.627 41.345 42.059 -0.145 0.000 0.894 52 L HN 0.268 nan 8.230 nan 0.000 0.432 53 N N 0.474 119.195 118.700 0.035 0.000 2.043 53 N HA -0.270 4.470 4.740 0.000 0.000 0.193 53 N C 2.031 177.633 175.510 0.153 0.000 1.037 53 N CA 1.545 54.652 53.050 0.096 0.000 0.851 53 N CB -0.162 38.374 38.487 0.082 0.000 1.027 53 N HN 0.079 nan 8.380 nan 0.000 0.422 54 R N -0.029 120.531 120.500 0.100 0.000 2.103 54 R HA -0.129 4.211 4.340 0.000 0.000 0.242 54 R C 2.103 178.452 176.300 0.082 0.000 1.142 54 R CA 1.608 57.758 56.100 0.083 0.000 0.960 54 R CB -0.394 29.940 30.300 0.057 0.000 0.858 54 R HN 0.362 nan 8.270 nan 0.000 0.439 55 L N -0.451 120.821 121.223 0.083 0.000 2.109 55 L HA -0.120 4.220 4.340 0.000 0.000 0.207 55 L C 2.323 179.241 176.870 0.081 0.000 1.086 55 L CA 0.828 55.706 54.840 0.064 0.000 0.760 55 L CB -0.454 41.637 42.059 0.053 0.000 0.910 55 L HN 0.182 nan 8.230 nan 0.000 0.437 56 F N 0.769 120.712 119.950 -0.012 0.000 2.091 56 F HA -0.306 4.221 4.527 0.000 0.000 0.299 56 F C 2.691 178.493 175.800 0.003 0.000 1.103 56 F CA 1.669 59.661 58.000 -0.013 0.000 1.228 56 F CB -0.128 38.859 39.000 -0.022 0.000 0.984 56 F HN 0.082 nan 8.300 nan 0.000 0.477 57 Q N 0.626 120.491 119.800 0.109 0.000 2.050 57 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 57 Q C 2.182 178.154 176.000 -0.046 0.000 0.980 57 Q CA 2.030 57.850 55.803 0.028 0.000 0.840 57 Q CB -0.780 28.015 28.738 0.094 0.000 0.898 57 Q HN 0.589 nan 8.270 nan 0.000 0.424 58 E N 0.127 120.315 120.200 -0.020 0.000 2.097 58 E HA -0.178 4.172 4.350 0.000 0.000 0.196 58 E C 1.944 178.511 176.600 -0.055 0.000 1.000 58 E CA 0.770 57.155 56.400 -0.025 0.000 0.804 58 E CB -0.019 29.676 29.700 -0.007 0.000 0.740 58 E HN 0.142 nan 8.360 nan 0.000 0.454 59 L N 0.362 121.521 121.223 -0.106 0.000 2.056 59 L HA -0.122 4.218 4.340 0.000 0.000 0.207 59 L C 2.406 179.200 176.870 -0.126 0.000 1.078 59 L CA 1.162 55.929 54.840 -0.121 0.000 0.749 59 L CB -1.014 40.940 42.059 -0.175 0.000 0.901 59 L HN 0.090 nan 8.230 nan 0.000 0.433 60 V N 0.038 119.810 119.914 -0.237 0.000 2.358 60 V HA -0.154 3.966 4.120 0.000 0.000 0.246 60 V C 2.650 178.742 176.094 -0.004 0.000 1.047 60 V CA 1.695 63.898 62.300 -0.163 0.000 1.035 60 V CB -1.231 30.439 31.823 -0.255 0.000 0.658 60 V HN 0.525 nan 8.190 nan 0.000 0.452 61 G N -0.517 108.268 108.800 -0.025 0.000 2.432 61 G HA2 -0.330 3.630 3.960 0.000 0.000 0.219 61 G HA3 -0.330 3.630 3.960 0.000 0.000 0.219 61 G C 1.294 176.195 174.900 0.003 0.000 1.135 61 G CA 1.202 46.303 45.100 0.001 0.000 0.767 61 G HN 0.596 nan 8.290 nan 0.000 0.550 62 D N -0.995 119.407 120.400 0.004 0.000 2.149 62 D HA -0.061 4.579 4.640 0.000 0.000 0.201 62 D C 1.935 178.239 176.300 0.006 0.000 0.972 62 D CA 0.332 54.332 54.000 -0.000 0.000 0.835 62 D CB -0.174 40.627 40.800 0.001 0.000 0.966 62 D HN 0.256 nan 8.370 nan 0.000 0.476 63 F N 0.864 120.773 119.950 -0.067 0.000 2.134 63 F HA -0.183 4.344 4.527 0.000 0.000 0.299 63 F C 2.196 177.970 175.800 -0.043 0.000 1.097 63 F CA 1.168 59.133 58.000 -0.057 0.000 1.264 63 F CB -0.077 38.879 39.000 -0.072 0.000 1.001 63 F HN -0.077 nan 8.300 nan 0.000 0.479 64 Q N 0.753 120.502 119.800 -0.085 0.000 2.096 64 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 64 Q C 2.546 178.432 176.000 -0.190 0.000 0.982 64 Q CA 1.613 57.332 55.803 -0.140 0.000 0.850 64 Q CB -1.125 27.611 28.738 -0.004 0.000 0.901 64 Q HN 0.578 nan 8.270 nan 0.000 0.422 65 A N 1.204 123.945 122.820 -0.132 0.000 1.902 65 A HA -0.207 4.113 4.320 0.000 0.000 0.217 65 A C 2.171 179.662 177.584 -0.153 0.000 1.181 65 A CA 1.984 53.954 52.037 -0.111 0.000 0.623 65 A CB -0.331 18.627 19.000 -0.070 0.000 0.818 65 A HN 0.212 nan 8.150 nan 0.000 0.443 66 K N 0.026 120.303 120.400 -0.205 0.000 2.103 66 K HA -0.032 4.288 4.320 0.000 0.000 0.204 66 K C 2.268 178.691 176.600 -0.294 0.000 1.052 66 K CA 1.653 57.812 56.287 -0.213 0.000 0.945 66 K CB -0.559 31.829 32.500 -0.187 0.000 0.722 66 K HN 0.320 nan 8.250 nan 0.000 0.443 67 S N 0.492 115.886 115.700 -0.511 0.000 2.359 67 S HA -0.168 4.302 4.470 0.000 0.000 0.224 67 S C 1.393 175.842 174.600 -0.251 0.000 1.035 67 S CA 1.782 59.678 58.200 -0.506 0.000 1.018 67 S CB -0.521 62.211 63.200 -0.779 0.000 0.876 67 S HN 0.396 nan 8.310 nan 0.000 0.448 68 D N 0.756 121.037 120.400 -0.199 0.000 2.104 68 D HA -0.132 4.509 4.640 0.000 0.000 0.194 68 D C 2.061 178.305 176.300 -0.093 0.000 0.994 68 D CA 1.146 55.076 54.000 -0.116 0.000 0.830 68 D CB -0.575 40.171 40.800 -0.090 0.000 0.959 68 D HN 0.591 nan 8.370 nan 0.000 0.452 69 Q N -0.006 119.735 119.800 -0.098 0.000 2.224 69 Q HA -0.087 4.253 4.340 0.000 0.000 0.203 69 Q C 2.300 178.260 176.000 -0.067 0.000 0.970 69 Q CA 0.606 56.365 55.803 -0.073 0.000 0.865 69 Q CB 0.023 28.720 28.738 -0.068 0.000 0.922 69 Q HN 0.297 nan 8.270 nan 0.000 0.445 70 L N -0.558 120.613 121.223 -0.086 0.000 2.072 70 L HA -0.124 4.216 4.340 0.000 0.000 0.205 70 L C 2.306 179.143 176.870 -0.054 0.000 1.079 70 L CA 0.491 55.291 54.840 -0.067 0.000 0.752 70 L CB -0.232 41.780 42.059 -0.078 0.000 0.906 70 L HN 0.091 nan 8.230 nan 0.000 0.436 71 V N -0.069 119.807 119.914 -0.063 0.000 2.594 71 V HA -0.263 3.857 4.120 0.000 0.000 0.253 71 V C 2.709 178.780 176.094 -0.037 0.000 1.069 71 V CA 1.932 64.204 62.300 -0.046 0.000 1.082 71 V CB -0.415 31.379 31.823 -0.049 0.000 0.680 71 V HN 0.637 nan 8.190 nan 0.000 0.469 72 S N -0.491 115.185 115.700 -0.040 0.000 2.387 72 S HA -0.111 4.359 4.470 0.000 0.000 0.226 72 S C 1.901 176.485 174.600 -0.027 0.000 1.026 72 S CA 1.482 59.663 58.200 -0.032 0.000 0.972 72 S CB -0.200 62.980 63.200 -0.033 0.000 0.814 72 S HN 0.321 nan 8.310 nan 0.000 0.477 73 V N 2.089 121.986 119.914 -0.029 0.000 2.379 73 V HA -0.046 4.074 4.120 0.000 0.000 0.245 73 V C 2.484 178.565 176.094 -0.022 0.000 1.044 73 V CA 1.628 63.914 62.300 -0.024 0.000 1.036 73 V CB -0.791 31.018 31.823 -0.023 0.000 0.664 73 V HN 0.471 nan 8.190 nan 0.000 0.453 74 I N -0.052 120.504 120.570 -0.024 0.000 2.163 74 I HA -0.356 3.814 4.170 0.000 0.000 0.243 74 I C 2.737 178.841 176.117 -0.022 0.000 1.085 74 I CA 1.842 63.129 61.300 -0.022 0.000 1.347 74 I CB -0.440 37.548 38.000 -0.021 0.000 1.044 74 I HN 0.365 nan 8.210 nan 0.000 0.408 75 Q N 0.031 119.818 119.800 -0.022 0.000 2.124 75 Q HA -0.284 4.056 4.340 0.000 0.000 0.202 75 Q C 1.752 177.740 176.000 -0.019 0.000 0.977 75 Q CA 2.054 57.845 55.803 -0.020 0.000 0.850 75 Q CB -0.244 28.482 28.738 -0.019 0.000 0.901 75 Q HN 0.512 nan 8.270 nan 0.000 0.429 76 D N -0.404 119.985 120.400 -0.019 0.000 2.224 76 D HA -0.133 4.507 4.640 0.000 0.000 0.205 76 D C 1.654 177.943 176.300 -0.018 0.000 0.965 76 D CA 0.636 54.626 54.000 -0.017 0.000 0.852 76 D CB 0.210 41.001 40.800 -0.016 0.000 0.947 76 D HN 0.033 nan 8.370 nan 0.000 0.494 77 M N 0.253 119.841 119.600 -0.020 0.000 2.349 77 M HA 0.073 4.553 4.480 0.000 0.000 0.266 77 M C 1.610 177.893 176.300 -0.029 0.000 1.076 77 M CA 1.121 56.408 55.300 -0.022 0.000 1.126 77 M CB -0.015 32.572 32.600 -0.022 0.000 1.392 77 M HN 0.020 nan 8.290 nan 0.000 0.440 78 E N -0.860 119.323 120.200 -0.028 0.000 2.106 78 E HA -0.225 4.125 4.350 0.000 0.000 0.192 78 E C 1.877 178.459 176.600 -0.029 0.000 0.984 78 E CA 0.986 57.367 56.400 -0.032 0.000 0.806 78 E CB -0.031 29.652 29.700 -0.028 0.000 0.750 78 E HN 0.213 nan 8.360 nan 0.000 0.458 79 K N 1.182 121.568 120.400 -0.023 0.000 2.001 79 K HA -0.125 4.195 4.320 0.000 0.000 0.208 79 K C 1.895 178.483 176.600 -0.020 0.000 1.048 79 K CA 1.050 57.325 56.287 -0.020 0.000 0.932 79 K CB -0.339 32.152 32.500 -0.016 0.000 0.715 79 K HN -0.015 nan 8.250 nan 0.000 0.437 80 I N 1.218 121.777 120.570 -0.019 0.000 2.194 80 I HA -0.283 3.887 4.170 0.000 0.000 0.246 80 I C 2.381 178.485 176.117 -0.021 0.000 1.093 80 I CA 1.728 63.018 61.300 -0.016 0.000 1.355 80 I CB -1.507 36.485 38.000 -0.014 0.000 1.046 80 I HN 0.326 nan 8.210 nan 0.000 0.413 81 S N 0.094 115.774 115.700 -0.032 0.000 2.383 81 S HA -0.251 4.219 4.470 0.000 0.000 0.229 81 S C 2.016 176.592 174.600 -0.040 0.000 1.030 81 S CA 1.779 59.950 58.200 -0.047 0.000 1.002 81 S CB -0.204 62.958 63.200 -0.064 0.000 0.829 81 S HN 0.536 nan 8.310 nan 0.000 0.467 82 E N 0.166 120.347 120.200 -0.031 0.000 2.150 82 E HA -0.109 4.241 4.350 0.000 0.000 0.193 82 E C 1.634 178.223 176.600 -0.018 0.000 0.985 82 E CA 1.124 57.510 56.400 -0.025 0.000 0.814 82 E CB -0.027 29.660 29.700 -0.021 0.000 0.752 82 E HN 0.545 nan 8.360 nan 0.000 0.466 83 N N 0.390 119.081 118.700 -0.015 0.000 2.220 83 N HA -0.092 4.648 4.740 0.000 0.000 0.182 83 N C 1.718 177.225 175.510 -0.006 0.000 1.023 83 N CA 0.669 53.713 53.050 -0.009 0.000 0.856 83 N CB -0.212 38.271 38.487 -0.007 0.000 0.997 83 N HN 0.127 nan 8.380 nan 0.000 0.429 84 I N 1.456 122.022 120.570 -0.007 0.000 2.423 84 I HA -0.139 4.031 4.170 0.000 0.000 0.254 84 I C 2.252 178.369 176.117 -0.001 0.000 1.151 84 I CA 0.933 62.233 61.300 -0.001 0.000 1.421 84 I CB -0.276 37.724 38.000 0.000 0.000 1.079 84 I HN 0.140 nan 8.210 nan 0.000 0.431 85 M N -0.935 118.658 119.600 -0.010 0.000 2.254 85 M HA -0.188 4.292 4.480 0.000 0.000 0.265 85 M C 2.132 178.430 176.300 -0.003 0.000 1.066 85 M CA 1.461 56.755 55.300 -0.010 0.000 1.123 85 M CB -0.152 32.435 32.600 -0.021 0.000 1.388 85 M HN 0.157 nan 8.290 nan 0.000 0.425 86 E N 0.155 120.352 120.200 -0.004 0.000 2.072 86 E HA -0.163 4.187 4.350 0.000 0.000 0.190 86 E C 1.755 178.356 176.600 0.002 0.000 0.982 86 E CA 1.075 57.474 56.400 -0.002 0.000 0.803 86 E CB 0.105 29.803 29.700 -0.003 0.000 0.755 86 E HN 0.468 nan 8.360 nan 0.000 0.453 87 E N 0.484 120.686 120.200 0.004 0.000 2.085 87 E HA -0.209 4.141 4.350 0.000 0.000 0.194 87 E C 2.153 178.761 176.600 0.012 0.000 0.994 87 E CA 0.833 57.238 56.400 0.008 0.000 0.801 87 E CB -0.107 29.599 29.700 0.010 0.000 0.743 87 E HN 0.253 nan 8.360 nan 0.000 0.453 88 L N 0.915 122.147 121.223 0.014 0.000 2.012 88 L HA -0.247 4.094 4.340 0.000 0.000 0.210 88 L C 2.341 179.221 176.870 0.017 0.000 1.073 88 L CA 1.520 56.371 54.840 0.020 0.000 0.748 88 L CB -0.349 41.724 42.059 0.024 0.000 0.891 88 L HN 0.085 nan 8.230 nan 0.000 0.431 89 K N -0.658 119.749 120.400 0.012 0.000 2.217 89 K HA -0.145 4.176 4.320 0.000 0.000 0.202 89 K C 2.155 178.760 176.600 0.007 0.000 1.051 89 K CA 0.562 56.855 56.287 0.009 0.000 0.952 89 K CB -0.037 32.466 32.500 0.005 0.000 0.736 89 K HN 0.039 nan 8.250 nan 0.000 0.453 90 K N 1.028 121.432 120.400 0.007 0.000 2.155 90 K HA 0.019 4.339 4.320 0.000 0.000 0.203 90 K C 1.914 178.519 176.600 0.007 0.000 1.052 90 K CA 1.125 57.414 56.287 0.005 0.000 0.948 90 K CB 0.071 32.573 32.500 0.004 0.000 0.728 90 K HN -0.039 nan 8.250 nan 0.000 0.448 91 S N -0.232 115.476 115.700 0.013 0.000 2.406 91 S HA -0.047 4.423 4.470 0.000 0.000 0.228 91 S C 1.904 176.516 174.600 0.020 0.000 1.020 91 S CA 1.063 59.275 58.200 0.020 0.000 0.965 91 S CB -0.198 63.018 63.200 0.026 0.000 0.798 91 S HN 0.540 nan 8.310 nan 0.000 0.488 92 G N 1.911 110.722 108.800 0.017 0.000 2.418 92 G HA2 -0.237 3.724 3.960 0.000 0.000 0.217 92 G HA3 -0.237 3.724 3.960 0.000 0.000 0.217 92 G C 1.627 176.531 174.900 0.006 0.000 1.158 92 G CA 1.680 46.789 45.100 0.016 0.000 0.771 92 G HN 0.630 nan 8.290 nan 0.000 0.545 93 T N -1.677 112.877 114.554 0.001 0.000 2.985 93 T HA -0.001 4.349 4.350 0.000 0.000 0.266 93 T C 1.966 176.656 174.700 -0.017 0.000 1.076 93 T CA 1.230 63.325 62.100 -0.008 0.000 1.135 93 T CB -0.349 68.514 68.868 -0.007 0.000 0.890 93 T HN 0.387 nan 8.240 nan 0.000 0.480 94 N N 0.870 119.563 118.700 -0.012 0.000 2.080 94 N HA -0.060 4.680 4.740 0.000 0.000 0.189 94 N C 1.866 177.350 175.510 -0.043 0.000 1.036 94 N CA 1.165 54.201 53.050 -0.022 0.000 0.846 94 N CB -0.239 38.244 38.487 -0.006 0.000 1.015 94 N HN 0.137 nan 8.380 nan 0.000 0.423 95 V N 1.975 121.878 119.914 -0.018 0.000 2.332 95 V HA -0.241 3.879 4.120 0.000 0.000 0.248 95 V C 1.560 177.610 176.094 -0.074 0.000 1.055 95 V CA 1.668 63.953 62.300 -0.025 0.000 1.038 95 V CB -0.489 31.366 31.823 0.055 0.000 0.651 95 V HN 0.304 nan 8.190 nan 0.000 0.450 96 D N -0.543 119.831 120.400 -0.044 0.000 2.182 96 D HA -0.195 4.445 4.640 0.000 0.000 0.201 96 D C 2.330 178.585 176.300 -0.075 0.000 0.986 96 D CA 1.278 55.250 54.000 -0.047 0.000 0.847 96 D CB -0.125 40.659 40.800 -0.027 0.000 0.942 96 D HN 0.576 nan 8.370 nan 0.000 0.467 97 Q N -0.066 119.684 119.800 -0.084 0.000 2.083 97 Q HA -0.039 4.302 4.340 0.000 0.000 0.198 97 Q C 2.532 178.440 176.000 -0.152 0.000 0.969 97 Q CA 0.671 56.417 55.803 -0.094 0.000 0.838 97 Q CB 0.062 28.755 28.738 -0.076 0.000 0.900 97 Q HN 0.349 nan 8.270 nan 0.000 0.436 98 I N 0.226 120.654 120.570 -0.237 0.000 2.286 98 I HA -0.245 3.926 4.170 0.000 0.000 0.248 98 I C 2.223 178.097 176.117 -0.405 0.000 1.115 98 I CA 0.714 61.761 61.300 -0.421 0.000 1.392 98 I CB -0.342 37.203 38.000 -0.758 0.000 1.065 98 I HN 0.021 nan 8.210 nan 0.000 0.418 99 V N 0.833 120.575 119.914 -0.286 0.000 2.324 99 V HA -0.261 3.859 4.120 0.000 0.000 0.250 99 V C 2.500 178.530 176.094 -0.108 0.000 1.060 99 V CA 1.838 64.043 62.300 -0.158 0.000 1.042 99 V CB -0.598 31.182 31.823 -0.071 0.000 0.650 99 V HN 0.431 nan 8.190 nan 0.000 0.450 100 E N -0.399 119.741 120.200 -0.100 0.000 2.158 100 E HA -0.079 4.271 4.350 0.000 0.000 0.191 100 E C 2.416 178.973 176.600 -0.071 0.000 0.982 100 E CA 0.475 56.835 56.400 -0.068 0.000 0.823 100 E CB -0.291 29.376 29.700 -0.055 0.000 0.766 100 E HN 0.443 nan 8.360 nan 0.000 0.468 101 R N 0.832 121.270 120.500 -0.103 0.000 2.092 101 R HA -0.064 4.276 4.340 0.000 0.000 0.231 101 R C 2.548 178.803 176.300 -0.075 0.000 1.119 101 R CA 1.176 57.222 56.100 -0.090 0.000 0.970 101 R CB -1.181 29.052 30.300 -0.113 0.000 0.864 101 R HN 0.269 nan 8.270 nan 0.000 0.440 102 V N -0.606 119.251 119.914 -0.095 0.000 2.515 102 V HA -0.123 3.997 4.120 0.000 0.000 0.250 102 V C 1.935 178.022 176.094 -0.013 0.000 1.058 102 V CA 1.346 63.621 62.300 -0.040 0.000 1.064 102 V CB -0.501 31.312 31.823 -0.018 0.000 0.675 102 V HN 0.113 nan 8.190 nan 0.000 0.461 103 K N 0.475 120.862 120.400 -0.021 0.000 2.147 103 K HA -0.178 4.142 4.320 0.000 0.000 0.205 103 K C 2.251 178.847 176.600 -0.007 0.000 1.049 103 K CA 1.752 58.035 56.287 -0.007 0.000 0.936 103 K CB -0.133 32.361 32.500 -0.011 0.000 0.722 103 K HN 0.745 nan 8.250 nan 0.000 0.446 104 E N 1.042 121.232 120.200 -0.016 0.000 2.046 104 E HA -0.136 4.214 4.350 0.000 0.000 0.190 104 E C 1.988 178.585 176.600 -0.005 0.000 0.982 104 E CA 0.848 57.241 56.400 -0.012 0.000 0.800 104 E CB -0.022 29.666 29.700 -0.020 0.000 0.756 104 E HN 0.258 nan 8.360 nan 0.000 0.449 105 A N 0.490 123.307 122.820 -0.005 0.000 2.019 105 A HA -0.139 4.181 4.320 0.000 0.000 0.219 105 A C 2.309 179.900 177.584 0.012 0.000 1.164 105 A CA 1.700 53.740 52.037 0.005 0.000 0.644 105 A CB -0.424 18.581 19.000 0.009 0.000 0.805 105 A HN 0.260 nan 8.150 nan 0.000 0.449 106 S N -0.778 114.930 115.700 0.014 0.000 2.406 106 S HA -0.090 4.380 4.470 0.000 0.000 0.228 106 S C 2.254 176.862 174.600 0.013 0.000 1.020 106 S CA 1.211 59.422 58.200 0.018 0.000 0.965 106 S CB -0.203 63.010 63.200 0.022 0.000 0.798 106 S HN 0.703 nan 8.310 nan 0.000 0.488 107 S N 1.296 117.001 115.700 0.008 0.000 2.387 107 S HA -0.105 4.365 4.470 0.000 0.000 0.226 107 S C 1.912 176.515 174.600 0.006 0.000 1.026 107 S CA 1.007 59.210 58.200 0.006 0.000 0.972 107 S CB -0.230 62.971 63.200 0.002 0.000 0.814 107 S HN 0.529 nan 8.310 nan 0.000 0.477 108 Q N 0.250 120.053 119.800 0.006 0.000 2.079 108 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 108 Q C 2.108 178.113 176.000 0.008 0.000 0.974 108 Q CA 1.381 57.187 55.803 0.006 0.000 0.840 108 Q CB -0.220 28.521 28.738 0.005 0.000 0.898 108 Q HN 0.500 nan 8.270 nan 0.000 0.430 109 I N 0.378 120.955 120.570 0.011 0.000 2.315 109 I HA -0.131 4.039 4.170 0.000 0.000 0.248 109 I C 2.303 178.426 176.117 0.011 0.000 1.117 109 I CA 1.495 62.803 61.300 0.012 0.000 1.404 109 I CB -1.575 36.435 38.000 0.017 0.000 1.071 109 I HN 0.253 nan 8.210 nan 0.000 0.419 110 G N 0.221 109.028 108.800 0.010 0.000 2.422 110 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 110 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 110 G C 1.654 176.559 174.900 0.007 0.000 1.140 110 G CA 0.542 45.647 45.100 0.009 0.000 0.775 110 G HN 0.442 nan 8.290 nan 0.000 0.545 111 E N -0.340 119.864 120.200 0.006 0.000 2.107 111 E HA -0.068 4.282 4.350 0.000 0.000 0.191 111 E C 2.548 179.151 176.600 0.005 0.000 0.982 111 E CA 1.083 57.486 56.400 0.005 0.000 0.809 111 E CB 0.036 29.738 29.700 0.004 0.000 0.756 111 E HN 0.314 nan 8.360 nan 0.000 0.459 112 T N 1.197 115.754 114.554 0.006 0.000 2.788 112 T HA -0.147 4.203 4.350 0.000 0.000 0.268 112 T C 1.608 176.312 174.700 0.006 0.000 1.044 112 T CA 0.644 62.747 62.100 0.006 0.000 1.139 112 T CB -0.133 68.739 68.868 0.007 0.000 0.867 112 T HN 0.044 nan 8.240 nan 0.000 0.454 113 L N 1.474 122.701 121.223 0.006 0.000 1.989 113 L HA -0.073 4.267 4.340 0.000 0.000 0.211 113 L C 2.566 179.439 176.870 0.005 0.000 1.071 113 L CA 1.769 56.612 54.840 0.006 0.000 0.749 113 L CB -0.905 41.158 42.059 0.007 0.000 0.890 113 L HN 0.286 nan 8.230 nan 0.000 0.431 114 E N -0.579 119.624 120.200 0.005 0.000 2.049 114 E HA -0.261 4.089 4.350 0.000 0.000 0.198 114 E C 1.945 178.547 176.600 0.004 0.000 1.007 114 E CA 1.512 57.914 56.400 0.004 0.000 0.809 114 E CB -0.038 29.664 29.700 0.004 0.000 0.749 114 E HN 0.526 nan 8.360 nan 0.000 0.450 115 N N 0.808 119.510 118.700 0.004 0.000 2.043 115 N HA -0.194 4.546 4.740 0.000 0.000 0.193 115 N C 2.050 177.562 175.510 0.003 0.000 1.037 115 N CA 1.067 54.119 53.050 0.003 0.000 0.851 115 N CB -0.544 37.946 38.487 0.003 0.000 1.027 115 N HN 0.191 nan 8.380 nan 0.000 0.422 116 I N 1.509 122.081 120.570 0.004 0.000 2.264 116 I HA -0.214 3.956 4.170 0.000 0.000 0.248 116 I C 2.238 178.357 176.117 0.003 0.000 1.111 116 I CA 1.190 62.492 61.300 0.004 0.000 1.382 116 I CB -0.050 37.952 38.000 0.004 0.000 1.060 116 I HN 0.009 nan 8.210 nan 0.000 0.418 117 R N -0.811 119.691 120.500 0.003 0.000 2.092 117 R HA -0.109 4.231 4.340 0.000 0.000 0.231 117 R C 2.550 178.852 176.300 0.003 0.000 1.119 117 R CA 1.377 57.478 56.100 0.003 0.000 0.970 117 R CB -0.563 29.739 30.300 0.003 0.000 0.864 117 R HN 0.293 nan 8.270 nan 0.000 0.440 118 S N 0.047 115.749 115.700 0.003 0.000 2.419 118 S HA -0.058 4.412 4.470 0.000 0.000 0.233 118 S C 1.747 176.348 174.600 0.002 0.000 1.016 118 S CA 0.803 59.004 58.200 0.002 0.000 0.974 118 S CB -0.102 63.099 63.200 0.002 0.000 0.786 118 S HN 0.156 nan 8.310 nan 0.000 0.492 119 I N 1.564 122.136 120.570 0.002 0.000 2.193 119 I HA -0.067 4.103 4.170 0.000 0.000 0.240 119 I C 2.402 178.520 176.117 0.002 0.000 1.084 119 I CA 1.287 62.588 61.300 0.002 0.000 1.365 119 I CB -1.483 36.519 38.000 0.003 0.000 1.064 119 I HN 0.413 nan 8.210 nan 0.000 0.410 120 E N 0.765 120.967 120.200 0.002 0.000 2.097 120 E HA -0.296 4.054 4.350 0.000 0.000 0.196 120 E C 2.176 178.778 176.600 0.002 0.000 1.000 120 E CA 1.574 57.975 56.400 0.002 0.000 0.804 120 E CB -0.134 29.567 29.700 0.002 0.000 0.740 120 E HN 0.380 nan 8.360 nan 0.000 0.454 121 K N 1.002 121.403 120.400 0.002 0.000 2.026 121 K HA -0.155 4.165 4.320 0.000 0.000 0.208 121 K C 2.161 178.762 176.600 0.002 0.000 1.048 121 K CA 1.042 57.330 56.287 0.002 0.000 0.929 121 K CB -0.082 32.419 32.500 0.002 0.000 0.713 121 K HN 0.086 nan 8.250 nan 0.000 0.439 122 L N 0.971 122.195 121.223 0.002 0.000 2.131 122 L HA -0.174 4.166 4.340 0.000 0.000 0.210 122 L C 2.476 179.347 176.870 0.002 0.000 1.092 122 L CA 0.463 55.304 54.840 0.002 0.000 0.759 122 L CB -0.306 41.754 42.059 0.002 0.000 0.903 122 L HN 0.286 nan 8.230 nan 0.000 0.435 123 I N -0.055 120.516 120.570 0.002 0.000 2.315 123 I HA -0.270 3.900 4.170 0.000 0.000 0.248 123 I C 2.493 178.611 176.117 0.002 0.000 1.117 123 I CA 1.524 62.826 61.300 0.002 0.000 1.404 123 I CB -0.717 37.285 38.000 0.002 0.000 1.071 123 I HN 0.417 nan 8.210 nan 0.000 0.419 124 Q N -0.070 119.731 119.800 0.002 0.000 2.119 124 Q HA -0.235 4.105 4.340 0.000 0.000 0.201 124 Q C 1.966 177.967 176.000 0.002 0.000 0.972 124 Q CA 1.801 57.605 55.803 0.002 0.000 0.847 124 Q CB -0.229 28.510 28.738 0.001 0.000 0.903 124 Q HN 0.512 nan 8.270 nan 0.000 0.433 125 N N 0.586 119.287 118.700 0.001 0.000 2.043 125 N HA -0.162 4.578 4.740 0.000 0.000 0.193 125 N C 1.628 177.139 175.510 0.001 0.000 1.037 125 N CA 1.143 54.193 53.050 0.001 0.000 0.851 125 N CB -0.023 38.465 38.487 0.001 0.000 1.027 125 N HN 0.142 nan 8.380 nan 0.000 0.422 126 I N 0.105 120.676 120.570 0.002 0.000 2.208 126 I HA -0.308 3.862 4.170 0.000 0.000 0.245 126 I C 2.383 178.502 176.117 0.002 0.000 1.097 126 I CA 1.069 62.371 61.300 0.002 0.000 1.363 126 I CB -0.201 37.801 38.000 0.002 0.000 1.051 126 I HN 0.355 nan 8.210 nan 0.000 0.413 127 M N 0.286 119.888 119.600 0.002 0.000 2.108 127 M HA -0.275 4.205 4.480 0.000 0.000 0.261 127 M C 2.511 178.812 176.300 0.002 0.000 1.066 127 M CA 1.869 57.170 55.300 0.002 0.000 1.107 127 M CB -0.274 32.327 32.600 0.002 0.000 1.356 127 M HN 0.137 nan 8.290 nan 0.000 0.406 128 R N 0.689 121.190 120.500 0.002 0.000 2.070 128 R HA -0.172 4.168 4.340 0.000 0.000 0.233 128 R C 1.855 178.156 176.300 0.001 0.000 1.137 128 R CA 2.114 58.215 56.100 0.001 0.000 0.945 128 R CB -0.834 29.466 30.300 0.001 0.000 0.845 128 R HN 0.414 nan 8.270 nan 0.000 0.430 129 I N 1.528 122.099 120.570 0.002 0.000 2.335 129 I HA -0.240 3.930 4.170 0.000 0.000 0.251 129 I C 2.716 178.835 176.117 0.002 0.000 1.129 129 I CA 1.315 62.616 61.300 0.002 0.000 1.402 129 I CB -0.420 37.581 38.000 0.002 0.000 1.069 129 I HN 0.401 nan 8.210 nan 0.000 0.424 130 A N 0.993 123.815 122.820 0.003 0.000 1.898 130 A HA -0.168 4.152 4.320 0.000 0.000 0.216 130 A C 2.406 179.992 177.584 0.003 0.000 1.181 130 A CA 1.269 53.308 52.037 0.003 0.000 0.620 130 A CB -0.465 18.536 19.000 0.003 0.000 0.819 130 A HN 0.310 nan 8.150 nan 0.000 0.442 131 R N -0.617 119.884 120.500 0.003 0.000 2.073 131 R HA -0.148 4.192 4.340 0.000 0.000 0.234 131 R C 2.273 178.575 176.300 0.002 0.000 1.134 131 R CA 1.556 57.657 56.100 0.003 0.000 0.952 131 R CB -0.341 29.961 30.300 0.002 0.000 0.850 131 R HN 0.748 nan 8.270 nan 0.000 0.433 132 E N 0.051 120.252 120.200 0.002 0.000 2.077 132 E HA -0.152 4.198 4.350 0.000 0.000 0.193 132 E C 1.504 178.105 176.600 0.002 0.000 0.989 132 E CA 1.585 57.985 56.400 0.001 0.000 0.800 132 E CB 0.157 29.857 29.700 0.001 0.000 0.746 132 E HN 0.220 nan 8.360 nan 0.000 0.452 133 T N 0.365 114.920 114.554 0.003 0.000 2.821 133 T HA -0.153 4.197 4.350 0.000 0.000 0.267 133 T C 1.618 176.321 174.700 0.005 0.000 1.046 133 T CA 1.327 63.429 62.100 0.004 0.000 1.139 133 T CB -0.388 68.483 68.868 0.004 0.000 0.871 133 T HN 0.222 nan 8.240 nan 0.000 0.454 134 N N 1.482 120.185 118.700 0.005 0.000 2.120 134 N HA -0.096 4.644 4.740 0.000 0.000 0.188 134 N C 1.864 177.377 175.510 0.006 0.000 1.024 134 N CA 1.183 54.237 53.050 0.006 0.000 0.852 134 N CB -0.335 38.155 38.487 0.005 0.000 1.003 134 N HN 0.418 nan 8.380 nan 0.000 0.424 135 I N -0.747 119.826 120.570 0.004 0.000 2.439 135 I HA -0.092 4.078 4.170 0.000 0.000 0.251 135 I C 1.649 177.768 176.117 0.003 0.000 1.139 135 I CA 1.085 62.387 61.300 0.004 0.000 1.438 135 I CB -1.016 36.985 38.000 0.002 0.000 1.085 135 I HN 0.221 nan 8.210 nan 0.000 0.427 136 L N 1.505 122.730 121.223 0.002 0.000 2.017 136 L HA -0.167 4.173 4.340 0.000 0.000 0.208 136 L C 3.030 179.902 176.870 0.004 0.000 1.073 136 L CA 1.781 56.622 54.840 0.001 0.000 0.745 136 L CB -0.579 41.480 42.059 -0.000 0.000 0.894 136 L HN 0.358 nan 8.230 nan 0.000 0.432 137 A N -0.435 122.390 122.820 0.008 0.000 1.898 137 A HA -0.226 4.094 4.320 0.000 0.000 0.216 137 A C 2.122 179.715 177.584 0.016 0.000 1.181 137 A CA 1.487 53.533 52.037 0.014 0.000 0.620 137 A CB -0.703 18.306 19.000 0.015 0.000 0.819 137 A HN 0.347 nan 8.150 nan 0.000 0.442 138 L N 0.425 121.655 121.223 0.012 0.000 2.079 138 L HA -0.162 4.178 4.340 0.000 0.000 0.210 138 L C 1.788 178.665 176.870 0.012 0.000 1.081 138 L CA 2.101 56.948 54.840 0.012 0.000 0.752 138 L CB -0.736 41.329 42.059 0.009 0.000 0.896 138 L HN 0.328 nan 8.230 nan 0.000 0.433 139 N N -0.253 118.452 118.700 0.008 0.000 2.244 139 N HA -0.077 4.664 4.740 0.000 0.000 0.183 139 N C 1.766 177.280 175.510 0.007 0.000 1.016 139 N CA 1.255 54.308 53.050 0.005 0.000 0.866 139 N CB -0.143 38.344 38.487 -0.000 0.000 0.980 139 N HN 0.536 nan 8.380 nan 0.000 0.430 140 A N 0.737 123.563 122.820 0.010 0.000 1.855 140 A HA -0.146 4.175 4.320 0.000 0.000 0.215 140 A C 2.426 180.032 177.584 0.036 0.000 1.191 140 A CA 2.376 54.422 52.037 0.015 0.000 0.613 140 A CB -1.301 17.710 19.000 0.019 0.000 0.829 140 A HN 0.484 nan 8.150 nan 0.000 0.442 141 T N -1.165 113.413 114.554 0.039 0.000 2.652 141 T HA -0.171 4.179 4.350 0.000 0.000 0.267 141 T C 1.829 176.551 174.700 0.038 0.000 1.039 141 T CA 1.637 63.764 62.100 0.046 0.000 1.153 141 T CB -0.673 68.215 68.868 0.034 0.000 0.863 141 T HN 0.275 nan 8.240 nan 0.000 0.428 142 I N 1.158 121.744 120.570 0.025 0.000 2.423 142 I HA -0.118 4.052 4.170 0.000 0.000 0.254 142 I C 2.745 178.875 176.117 0.021 0.000 1.151 142 I CA 1.550 62.862 61.300 0.020 0.000 1.421 142 I CB -0.211 37.797 38.000 0.013 0.000 1.079 142 I HN 0.431 nan 8.210 nan 0.000 0.431 143 E N -0.240 119.973 120.200 0.021 0.000 2.472 143 E HA 0.068 4.418 4.350 0.000 0.000 0.196 143 E C 1.823 178.444 176.600 0.035 0.000 1.033 143 E CA 0.383 56.794 56.400 0.017 0.000 0.886 143 E CB 0.346 30.045 29.700 -0.001 0.000 0.944 143 E HN 0.443 nan 8.360 nan 0.000 0.492 144 A N 0.336 123.193 122.820 0.061 0.000 2.195 144 A HA 0.295 4.615 4.320 0.000 0.000 0.210 144 A C 2.017 179.651 177.584 0.083 0.000 1.165 144 A CA 0.795 52.899 52.037 0.113 0.000 0.806 144 A CB 0.133 19.238 19.000 0.174 0.000 0.847 144 A HN 0.237 nan 8.150 nan 0.000 0.482 145 A N 0.579 123.430 122.820 0.053 0.000 1.843 145 A HA -0.048 4.272 4.320 0.000 0.000 0.213 145 A C 2.098 179.703 177.584 0.034 0.000 1.202 145 A CA 1.088 53.148 52.037 0.037 0.000 0.607 145 A CB -0.486 18.529 19.000 0.026 0.000 0.847 145 A HN 0.426 nan 8.150 nan 0.000 0.445 146 R N -0.267 120.251 120.500 0.030 0.000 2.211 146 R HA -0.098 4.242 4.340 0.000 0.000 0.240 146 R C 0.695 177.013 176.300 0.029 0.000 1.144 146 R CA 0.942 57.057 56.100 0.024 0.000 0.992 146 R CB -0.414 29.896 30.300 0.017 0.000 0.869 146 R HN 0.425 nan 8.270 nan 0.000 0.462 147 A N 0.886 123.733 122.820 0.044 0.000 3.056 147 A HA 0.490 4.810 4.320 0.000 0.000 0.328 147 A C 0.775 178.397 177.584 0.063 0.000 1.233 147 A CA 0.095 52.163 52.037 0.052 0.000 0.965 147 A CB -0.024 19.013 19.000 0.062 0.000 1.123 147 A HN 0.352 nan 8.150 nan 0.000 0.502 148 G N 1.933 110.758 108.800 0.043 0.000 2.629 148 G HA2 -0.355 3.605 3.960 0.000 0.000 0.335 148 G HA3 -0.355 3.605 3.960 0.000 0.000 0.335 148 G C 0.450 175.370 174.900 0.034 0.000 1.347 148 G CA 1.267 46.388 45.100 0.035 0.000 0.979 148 G HN 1.021 nan 8.290 nan 0.000 0.534 149 E N 0.119 120.332 120.200 0.022 0.000 2.526 149 E HA 0.627 4.977 4.350 0.000 0.000 0.208 149 E C 1.973 178.570 176.600 -0.006 0.000 0.997 149 E CA 1.177 57.577 56.400 -0.001 0.000 0.961 149 E CB -0.152 29.541 29.700 -0.011 0.000 1.030 149 E HN 0.935 nan 8.360 nan 0.000 0.483 150 A N 1.355 124.197 122.820 0.036 0.000 2.019 150 A HA 0.155 4.475 4.320 0.000 0.000 0.219 150 A C 1.710 179.369 177.584 0.125 0.000 1.164 150 A CA 1.186 53.267 52.037 0.073 0.000 0.644 150 A CB -0.410 18.649 19.000 0.098 0.000 0.805 150 A HN 0.287 nan 8.150 nan 0.000 0.449 151 G N -0.758 108.125 108.800 0.138 0.000 4.876 151 G HA2 0.448 4.408 3.960 0.000 0.000 0.304 151 G HA3 0.448 4.408 3.960 0.000 0.000 0.304 151 G C 0.191 175.086 174.900 -0.009 0.000 1.396 151 G CA -0.314 44.883 45.100 0.162 0.000 0.978 151 G HN 0.271 nan 8.290 nan 0.000 0.565 152 K N 0.251 120.558 120.400 -0.154 0.000 2.455 152 K HA 0.198 4.518 4.320 0.000 0.000 0.206 152 K C 1.732 178.223 176.600 -0.181 0.000 1.027 152 K CA 0.128 56.352 56.287 -0.105 0.000 1.113 152 K CB 1.225 33.686 32.500 -0.065 0.000 0.850 152 K HN 0.376 nan 8.250 nan 0.000 0.503 153 G N -0.171 108.397 108.800 -0.388 0.000 2.724 153 G HA2 -0.023 3.937 3.960 0.000 0.000 0.205 153 G HA3 -0.023 3.937 3.960 0.000 0.000 0.205 153 G C 0.968 175.657 174.900 -0.352 0.000 1.112 153 G CA -0.150 44.705 45.100 -0.409 0.000 0.793 153 G HN 0.124 nan 8.290 nan 0.000 0.526 154 F N 0.277 120.228 119.950 0.000 0.000 2.661 154 F HA 0.237 4.764 4.527 0.000 0.000 0.298 154 F C 2.379 178.179 175.800 0.000 0.000 1.137 154 F CA 0.421 58.421 58.000 0.000 0.000 1.454 154 F CB -0.008 38.992 39.000 0.000 0.000 1.103 154 F HN 0.093 nan 8.300 nan 0.000 0.577 155 M N 0.970 120.624 119.600 0.091 0.000 2.123 155 M HA -0.056 4.424 4.480 0.000 0.000 0.263 155 M C 2.003 178.322 176.300 0.031 0.000 1.069 155 M CA 1.835 57.169 55.300 0.056 0.000 1.133 155 M CB -0.499 32.113 32.600 0.019 0.000 1.356 155 M HN 0.115 nan 8.290 nan 0.000 0.415 156 I N -1.300 119.269 120.570 -0.001 0.000 2.163 156 I HA -0.262 3.908 4.170 0.000 0.000 0.243 156 I C 2.377 178.502 176.117 0.015 0.000 1.085 156 I CA 1.412 62.709 61.300 -0.006 0.000 1.347 156 I CB -0.915 37.065 38.000 -0.034 0.000 1.044 156 I HN 0.248 nan 8.210 nan 0.000 0.408 157 V N 1.055 120.990 119.914 0.034 0.000 2.307 157 V HA -0.224 3.896 4.120 0.000 0.000 0.245 157 V C 2.680 178.806 176.094 0.054 0.000 1.045 157 V CA 2.040 64.371 62.300 0.052 0.000 1.024 157 V CB -0.363 31.512 31.823 0.087 0.000 0.651 157 V HN 0.430 nan 8.190 nan 0.000 0.449 158 A N 0.267 123.130 122.820 0.072 0.000 1.940 158 A HA -0.254 4.066 4.320 0.000 0.000 0.219 158 A C 2.019 179.625 177.584 0.037 0.000 1.176 158 A CA 2.131 54.203 52.037 0.057 0.000 0.631 158 A CB -0.858 18.183 19.000 0.069 0.000 0.814 158 A HN 0.681 nan 8.150 nan 0.000 0.446 159 N N -0.434 118.285 118.700 0.032 0.000 2.084 159 N HA -0.175 4.565 4.740 0.000 0.000 0.190 159 N C 1.718 177.238 175.510 0.017 0.000 1.030 159 N CA 1.738 54.800 53.050 0.021 0.000 0.849 159 N CB -0.327 38.169 38.487 0.015 0.000 1.012 159 N HN 0.788 nan 8.380 nan 0.000 0.423 160 E N 0.515 120.725 120.200 0.017 0.000 2.371 160 E HA 0.010 4.360 4.350 0.000 0.000 0.194 160 E C 1.656 178.265 176.600 0.015 0.000 1.012 160 E CA 0.042 56.451 56.400 0.014 0.000 0.860 160 E CB 0.278 29.984 29.700 0.011 0.000 0.811 160 E HN -0.018 nan 8.360 nan 0.000 0.502 161 V N 1.023 120.948 119.914 0.020 0.000 2.427 161 V HA -0.264 3.856 4.120 0.000 0.000 0.248 161 V C 2.265 178.368 176.094 0.014 0.000 1.051 161 V CA 1.873 64.184 62.300 0.018 0.000 1.048 161 V CB -0.439 31.397 31.823 0.022 0.000 0.666 161 V HN 0.352 nan 8.190 nan 0.000 0.456 162 Q N -0.120 119.689 119.800 0.015 0.000 2.020 162 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 162 Q C 2.264 178.270 176.000 0.010 0.000 0.982 162 Q CA 1.780 57.590 55.803 0.012 0.000 0.838 162 Q CB -0.295 28.450 28.738 0.012 0.000 0.899 162 Q HN 0.602 nan 8.270 nan 0.000 0.423 163 N N 0.785 119.491 118.700 0.009 0.000 2.094 163 N HA -0.163 4.577 4.740 0.000 0.000 0.191 163 N C 1.731 177.245 175.510 0.007 0.000 1.023 163 N CA 1.134 54.188 53.050 0.007 0.000 0.857 163 N CB -0.316 38.175 38.487 0.007 0.000 1.013 163 N HN 0.209 nan 8.380 nan 0.000 0.426 164 L N 0.012 121.240 121.223 0.008 0.000 2.217 164 L HA -0.036 4.304 4.340 0.000 0.000 0.211 164 L C 2.054 178.928 176.870 0.006 0.000 1.107 164 L CA 0.564 55.408 54.840 0.007 0.000 0.783 164 L CB -0.263 41.801 42.059 0.008 0.000 0.919 164 L HN 0.096 nan 8.230 nan 0.000 0.442 165 S N -0.142 115.563 115.700 0.007 0.000 2.345 165 S HA -0.143 4.327 4.470 0.000 0.000 0.220 165 S C 1.777 176.380 174.600 0.005 0.000 1.031 165 S CA 1.121 59.324 58.200 0.006 0.000 0.996 165 S CB -0.350 62.853 63.200 0.006 0.000 0.882 165 S HN 0.441 nan 8.310 nan 0.000 0.445 166 N N 0.771 119.474 118.700 0.005 0.000 2.289 166 N HA -0.135 4.605 4.740 0.000 0.000 0.184 166 N C 1.815 177.327 175.510 0.004 0.000 1.016 166 N CA 0.971 54.023 53.050 0.004 0.000 0.872 166 N CB -0.135 38.355 38.487 0.004 0.000 0.973 166 N HN 0.357 nan 8.380 nan 0.000 0.433 167 E N 0.464 120.667 120.200 0.004 0.000 2.072 167 E HA -0.075 4.275 4.350 0.000 0.000 0.191 167 E C 1.657 178.259 176.600 0.004 0.000 0.985 167 E CA 1.403 57.805 56.400 0.004 0.000 0.801 167 E CB -0.335 29.367 29.700 0.004 0.000 0.750 167 E HN 0.156 nan 8.360 nan 0.000 0.452 168 T N 1.027 115.583 114.554 0.004 0.000 2.746 168 T HA -0.120 4.230 4.350 0.000 0.000 0.267 168 T C 1.589 176.291 174.700 0.003 0.000 1.039 168 T CA 1.258 63.360 62.100 0.004 0.000 1.142 168 T CB -0.341 68.529 68.868 0.004 0.000 0.866 168 T HN 0.163 nan 8.240 nan 0.000 0.444 169 N N 1.173 119.875 118.700 0.003 0.000 2.084 169 N HA -0.126 4.615 4.740 0.000 0.000 0.190 169 N C 2.019 177.531 175.510 0.003 0.000 1.030 169 N CA 1.764 54.816 53.050 0.003 0.000 0.849 169 N CB -0.364 38.125 38.487 0.003 0.000 1.012 169 N HN 0.701 nan 8.380 nan 0.000 0.423 170 E N 0.770 120.971 120.200 0.003 0.000 2.038 170 E HA -0.130 4.220 4.350 0.000 0.000 0.195 170 E C 1.950 178.552 176.600 0.002 0.000 1.000 170 E CA 1.544 57.945 56.400 0.002 0.000 0.803 170 E CB -0.852 28.850 29.700 0.002 0.000 0.750 170 E HN 0.005 nan 8.360 nan 0.000 0.448 171 V N 1.358 121.273 119.914 0.003 0.000 2.250 171 V HA -0.348 3.772 4.120 0.000 0.000 0.250 171 V C 2.495 178.591 176.094 0.002 0.000 1.060 171 V CA 2.515 64.816 62.300 0.003 0.000 1.030 171 V CB -1.195 30.630 31.823 0.003 0.000 0.643 171 V HN 0.503 nan 8.190 nan 0.000 0.445 172 T N -0.577 113.978 114.554 0.002 0.000 2.759 172 T HA -0.248 4.103 4.350 0.000 0.000 0.269 172 T C 1.880 176.581 174.700 0.002 0.000 1.042 172 T CA 1.624 63.725 62.100 0.002 0.000 1.140 172 T CB -0.281 68.588 68.868 0.002 0.000 0.864 172 T HN 0.498 nan 8.240 nan 0.000 0.455 173 K N 0.839 121.241 120.400 0.002 0.000 2.147 173 K HA -0.081 4.239 4.320 0.000 0.000 0.205 173 K C 2.582 179.184 176.600 0.002 0.000 1.049 173 K CA 1.091 57.379 56.287 0.002 0.000 0.936 173 K CB -0.106 32.395 32.500 0.002 0.000 0.722 173 K HN 0.477 nan 8.250 nan 0.000 0.446 174 Q N 0.147 119.948 119.800 0.002 0.000 2.172 174 Q HA -0.076 4.265 4.340 0.000 0.000 0.200 174 Q C 1.958 177.960 176.000 0.002 0.000 0.964 174 Q CA 0.807 56.612 55.803 0.002 0.000 0.855 174 Q CB 0.006 28.745 28.738 0.002 0.000 0.918 174 Q HN 0.222 nan 8.270 nan 0.000 0.444 175 I N -0.311 120.260 120.570 0.002 0.000 2.394 175 I HA -0.210 3.960 4.170 0.000 0.000 0.251 175 I C 2.029 178.148 176.117 0.002 0.000 1.136 175 I CA 0.838 62.139 61.300 0.002 0.000 1.425 175 I CB -0.047 37.955 38.000 0.002 0.000 1.079 175 I HN -0.024 nan 8.210 nan 0.000 0.425 176 V N 0.085 120.001 119.914 0.002 0.000 2.379 176 V HA -0.221 3.899 4.120 0.000 0.000 0.245 176 V C 2.495 178.590 176.094 0.002 0.000 1.044 176 V CA 1.742 64.044 62.300 0.002 0.000 1.036 176 V CB -0.483 31.341 31.823 0.002 0.000 0.664 176 V HN 0.412 nan 8.190 nan 0.000 0.453 177 E N 0.820 121.021 120.200 0.002 0.000 2.070 177 E HA -0.242 4.108 4.350 0.000 0.000 0.197 177 E C 2.176 178.778 176.600 0.002 0.000 1.004 177 E CA 1.648 58.049 56.400 0.002 0.000 0.805 177 E CB -0.205 29.496 29.700 0.002 0.000 0.744 177 E HN 0.341 nan 8.360 nan 0.000 0.451 178 K N 0.057 120.458 120.400 0.002 0.000 2.025 178 K HA 0.007 4.327 4.320 0.000 0.000 0.207 178 K C 2.147 178.748 176.600 0.003 0.000 1.049 178 K CA 1.209 57.498 56.287 0.003 0.000 0.933 178 K CB -0.688 31.813 32.500 0.003 0.000 0.714 178 K HN 0.255 nan 8.250 nan 0.000 0.438 179 A N 2.069 124.890 122.820 0.003 0.000 2.019 179 A HA -0.206 4.114 4.320 0.000 0.000 0.219 179 A C 2.192 179.778 177.584 0.003 0.000 1.164 179 A CA 1.760 53.799 52.037 0.003 0.000 0.644 179 A CB -0.405 18.596 19.000 0.003 0.000 0.805 179 A HN 0.454 nan 8.150 nan 0.000 0.449 180 R N -0.152 120.350 120.500 0.003 0.000 2.075 180 R HA 0.013 4.353 4.340 0.000 0.000 0.226 180 R C 1.597 177.899 176.300 0.003 0.000 1.114 180 R CA 1.454 57.556 56.100 0.003 0.000 0.972 180 R CB -0.589 29.712 30.300 0.002 0.000 0.869 180 R HN 0.475 nan 8.270 nan 0.000 0.437 181 E N 0.685 120.887 120.200 0.003 0.000 2.331 181 E HA -0.141 4.210 4.350 0.000 0.000 0.199 181 E C 1.854 178.457 176.600 0.004 0.000 1.008 181 E CA 1.172 57.574 56.400 0.003 0.000 0.843 181 E CB -0.087 29.615 29.700 0.003 0.000 0.761 181 E HN 0.506 nan 8.360 nan 0.000 0.507 182 I N 0.425 120.998 120.570 0.005 0.000 2.333 182 I HA -0.233 3.937 4.170 0.000 0.000 0.246 182 I C 2.190 178.311 176.117 0.006 0.000 1.106 182 I CA 0.706 62.010 61.300 0.006 0.000 1.411 182 I CB -0.075 37.928 38.000 0.005 0.000 1.082 182 I HN 0.100 nan 8.210 nan 0.000 0.420 183 L N 0.494 121.720 121.223 0.005 0.000 2.083 183 L HA -0.224 4.116 4.340 0.000 0.000 0.209 183 L C 2.596 179.469 176.870 0.006 0.000 1.083 183 L CA 1.415 56.258 54.840 0.005 0.000 0.752 183 L CB -0.542 41.519 42.059 0.004 0.000 0.899 183 L HN 0.293 nan 8.230 nan 0.000 0.433 184 E N -0.515 119.688 120.200 0.005 0.000 2.106 184 E HA -0.243 4.108 4.350 0.000 0.000 0.192 184 E C 2.323 178.927 176.600 0.006 0.000 0.984 184 E CA 1.387 57.789 56.400 0.004 0.000 0.806 184 E CB 0.074 29.776 29.700 0.003 0.000 0.750 184 E HN 0.344 nan 8.360 nan 0.000 0.458 185 S N -0.519 115.185 115.700 0.007 0.000 2.387 185 S HA -0.078 4.392 4.470 0.000 0.000 0.226 185 S C 2.081 176.688 174.600 0.012 0.000 1.026 185 S CA 1.376 59.582 58.200 0.009 0.000 0.972 185 S CB -0.116 63.089 63.200 0.009 0.000 0.814 185 S HN 0.232 nan 8.310 nan 0.000 0.477 186 S N 1.213 116.919 115.700 0.011 0.000 2.356 186 S HA -0.142 4.328 4.470 0.000 0.000 0.223 186 S C 1.989 176.598 174.600 0.014 0.000 1.032 186 S CA 1.409 59.617 58.200 0.013 0.000 1.005 186 S CB -0.551 62.655 63.200 0.010 0.000 0.867 186 S HN 0.673 nan 8.310 nan 0.000 0.449 187 Q N 1.122 120.929 119.800 0.011 0.000 2.050 187 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 187 Q C 2.391 178.399 176.000 0.014 0.000 0.980 187 Q CA 1.121 56.931 55.803 0.011 0.000 0.840 187 Q CB -0.128 28.614 28.738 0.007 0.000 0.898 187 Q HN 0.367 nan 8.270 nan 0.000 0.424 188 R N 0.068 120.576 120.500 0.012 0.000 2.139 188 R HA -0.145 4.196 4.340 0.000 0.000 0.243 188 R C 2.250 178.564 176.300 0.023 0.000 1.145 188 R CA 1.778 57.885 56.100 0.013 0.000 0.976 188 R CB -0.147 30.159 30.300 0.010 0.000 0.866 188 R HN 0.386 nan 8.270 nan 0.000 0.449 189 S N -0.712 115.004 115.700 0.026 0.000 2.501 189 S HA 0.035 4.506 4.470 0.000 0.000 0.220 189 S C 1.889 176.514 174.600 0.041 0.000 0.997 189 S CA 0.094 58.314 58.200 0.035 0.000 0.919 189 S CB 0.054 63.272 63.200 0.030 0.000 0.778 189 S HN 0.287 nan 8.310 nan 0.000 0.523 190 L N 0.761 122.005 121.223 0.035 0.000 2.270 190 L HA 0.148 4.488 4.340 0.000 0.000 0.210 190 L C 2.696 179.595 176.870 0.048 0.000 1.104 190 L CA 1.001 55.864 54.840 0.038 0.000 0.804 190 L CB -0.250 41.826 42.059 0.028 0.000 0.937 190 L HN 0.386 nan 8.230 nan 0.000 0.450 191 E N -0.164 120.062 120.200 0.043 0.000 2.112 191 E HA -0.187 4.163 4.350 0.000 0.000 0.190 191 E C 1.645 178.296 176.600 0.085 0.000 0.979 191 E CA 0.787 57.215 56.400 0.047 0.000 0.814 191 E CB 0.053 29.763 29.700 0.017 0.000 0.762 191 E HN 0.329 nan 8.360 nan 0.000 0.460 192 N N 1.036 119.785 118.700 0.082 0.000 2.188 192 N HA -0.116 4.624 4.740 0.000 0.000 0.184 192 N C 1.659 177.251 175.510 0.136 0.000 1.018 192 N CA 0.876 53.996 53.050 0.117 0.000 0.858 192 N CB -0.054 38.483 38.487 0.084 0.000 0.989 192 N HN 0.095 nan 8.380 nan 0.000 0.426 193 L N 0.108 121.396 121.223 0.108 0.000 2.217 193 L HA -0.016 4.324 4.340 0.000 0.000 0.211 193 L C 2.379 179.324 176.870 0.125 0.000 1.107 193 L CA 0.857 55.764 54.840 0.111 0.000 0.783 193 L CB -0.363 41.744 42.059 0.081 0.000 0.919 193 L HN 0.366 nan 8.230 nan 0.000 0.442 194 E N 0.297 120.573 120.200 0.127 0.000 2.072 194 E HA -0.254 4.096 4.350 0.000 0.000 0.190 194 E C 2.168 178.886 176.600 0.196 0.000 0.982 194 E CA 1.113 57.594 56.400 0.134 0.000 0.803 194 E CB -0.062 29.705 29.700 0.111 0.000 0.755 194 E HN 0.474 nan 8.360 nan 0.000 0.453 195 F N 0.366 120.331 119.950 0.025 0.000 2.325 195 F HA -0.080 4.447 4.527 0.000 0.000 0.299 195 F C 2.358 178.159 175.800 0.002 0.000 1.090 195 F CA 0.559 58.563 58.000 0.008 0.000 1.392 195 F CB 0.150 39.147 39.000 -0.006 0.000 1.053 195 F HN 0.059 nan 8.300 nan 0.000 0.521 196 M N -0.482 119.143 119.600 0.043 0.000 2.123 196 M HA -0.125 4.355 4.480 0.000 0.000 0.263 196 M C 2.510 178.877 176.300 0.112 0.000 1.069 196 M CA 1.563 56.847 55.300 -0.026 0.000 1.133 196 M CB -0.324 32.366 32.600 0.149 0.000 1.356 196 M HN 0.225 nan 8.290 nan 0.000 0.415 197 A N 0.942 123.874 122.820 0.186 0.000 1.903 197 A HA -0.238 4.082 4.320 0.000 0.000 0.219 197 A C 1.758 179.425 177.584 0.138 0.000 1.191 197 A CA 2.260 54.417 52.037 0.200 0.000 0.638 197 A CB -1.059 18.012 19.000 0.118 0.000 0.823 197 A HN 0.577 nan 8.150 nan 0.000 0.451 198 N N -0.619 118.108 118.700 0.045 0.000 2.331 198 N HA -0.052 4.688 4.740 0.000 0.000 0.180 198 N C 1.411 176.856 175.510 -0.108 0.000 1.019 198 N CA 0.882 53.930 53.050 -0.004 0.000 0.881 198 N CB -0.349 38.153 38.487 0.024 0.000 0.972 198 N HN 0.318 nan 8.380 nan 0.000 0.435 199 L N -0.111 120.953 121.223 -0.267 0.000 2.141 199 L HA 0.022 4.363 4.340 0.000 0.000 0.209 199 L C 1.664 178.351 176.870 -0.305 0.000 1.094 199 L CA 1.171 55.764 54.840 -0.413 0.000 0.763 199 L CB -0.671 40.993 42.059 -0.657 0.000 0.908 199 L HN 0.058 nan 8.230 nan 0.000 0.437 200 F N -0.913 118.971 119.950 -0.109 0.000 2.407 200 F HA -0.104 4.423 4.527 0.000 0.000 0.299 200 F C 2.503 178.272 175.800 -0.052 0.000 1.097 200 F CA 0.754 58.712 58.000 -0.069 0.000 1.422 200 F CB -0.064 38.906 39.000 -0.051 0.000 1.067 200 F HN 0.164 nan 8.300 nan 0.000 0.539 201 E N 0.339 120.605 120.200 0.111 0.000 2.072 201 E HA -0.175 4.175 4.350 0.000 0.000 0.190 201 E C 2.293 178.906 176.600 0.022 0.000 0.982 201 E CA 1.774 58.209 56.400 0.060 0.000 0.803 201 E CB -0.077 29.648 29.700 0.041 0.000 0.755 201 E HN 0.418 nan 8.360 nan 0.000 0.453 202 T N -1.440 113.104 114.554 -0.018 0.000 2.788 202 T HA -0.089 4.261 4.350 0.000 0.000 0.268 202 T C 2.044 176.731 174.700 -0.022 0.000 1.044 202 T CA 1.256 63.337 62.100 -0.031 0.000 1.139 202 T CB -0.485 68.343 68.868 -0.067 0.000 0.867 202 T HN -0.024 nan 8.240 nan 0.000 0.454 203 V N 1.857 121.759 119.914 -0.020 0.000 2.427 203 V HA 0.052 4.172 4.120 0.000 0.000 0.248 203 V C 3.102 179.214 176.094 0.030 0.000 1.051 203 V CA 1.728 64.029 62.300 0.001 0.000 1.048 203 V CB -1.392 30.438 31.823 0.011 0.000 0.666 203 V HN 0.689 nan 8.190 nan 0.000 0.456 204 G N -0.552 108.276 108.800 0.047 0.000 2.432 204 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 204 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 204 G C 1.628 176.545 174.900 0.028 0.000 1.135 204 G CA 1.011 46.137 45.100 0.042 0.000 0.767 204 G HN 0.416 nan 8.290 nan 0.000 0.550 205 K N 0.249 120.662 120.400 0.020 0.000 1.984 205 K HA 0.002 4.322 4.320 0.000 0.000 0.209 205 K C 2.796 179.405 176.600 0.014 0.000 1.046 205 K CA 1.611 57.907 56.287 0.015 0.000 0.934 205 K CB -0.759 31.746 32.500 0.008 0.000 0.717 205 K HN 0.192 nan 8.250 nan 0.000 0.438 206 T N 1.574 116.133 114.554 0.008 0.000 2.699 206 T HA -0.167 4.183 4.350 0.000 0.000 0.268 206 T C 1.696 176.409 174.700 0.022 0.000 1.036 206 T CA 1.541 63.645 62.100 0.007 0.000 1.147 206 T CB -0.273 68.592 68.868 -0.004 0.000 0.862 206 T HN 0.106 nan 8.240 nan 0.000 0.446 207 L N 0.519 121.757 121.223 0.026 0.000 2.131 207 L HA -0.091 4.249 4.340 0.000 0.000 0.210 207 L C 3.023 179.916 176.870 0.039 0.000 1.092 207 L CA 1.022 55.883 54.840 0.035 0.000 0.759 207 L CB -0.460 41.619 42.059 0.033 0.000 0.903 207 L HN 0.182 nan 8.230 nan 0.000 0.435 208 Q N 0.138 119.958 119.800 0.033 0.000 2.230 208 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 208 Q C 1.773 177.799 176.000 0.044 0.000 0.963 208 Q CA 1.287 57.110 55.803 0.034 0.000 0.866 208 Q CB -0.160 28.594 28.738 0.026 0.000 0.931 208 Q HN 0.657 nan 8.270 nan 0.000 0.452 209 N N -0.739 117.988 118.700 0.046 0.000 2.250 209 N HA -0.068 4.672 4.740 0.000 0.000 0.181 209 N C 1.745 177.323 175.510 0.113 0.000 1.017 209 N CA 0.638 53.724 53.050 0.060 0.000 0.866 209 N CB 0.040 38.545 38.487 0.030 0.000 0.985 209 N HN 0.133 nan 8.380 nan 0.000 0.429 210 M N 0.766 120.433 119.600 0.112 0.000 2.108 210 M HA -0.101 4.379 4.480 0.000 0.000 0.261 210 M C 2.157 178.552 176.300 0.159 0.000 1.066 210 M CA 1.120 56.529 55.300 0.181 0.000 1.107 210 M CB -1.001 31.673 32.600 0.122 0.000 1.356 210 M HN 0.022 nan 8.290 nan 0.000 0.406 211 V N -0.339 119.629 119.914 0.088 0.000 2.407 211 V HA -0.238 3.882 4.120 0.000 0.000 0.248 211 V C 2.554 178.677 176.094 0.048 0.000 1.055 211 V CA 1.614 63.943 62.300 0.049 0.000 1.049 211 V CB -0.803 31.039 31.823 0.032 0.000 0.662 211 V HN 0.439 nan 8.190 nan 0.000 0.455 212 R N -0.631 119.917 120.500 0.079 0.000 2.083 212 R HA -0.203 4.137 4.340 0.000 0.000 0.237 212 R C 2.274 178.638 176.300 0.106 0.000 1.137 212 R CA 2.225 58.373 56.100 0.081 0.000 0.951 212 R CB -0.364 29.990 30.300 0.091 0.000 0.851 212 R HN 0.553 nan 8.270 nan 0.000 0.434 213 F N 0.298 120.249 119.950 0.001 0.000 2.259 213 F HA -0.114 4.413 4.527 0.000 0.000 0.298 213 F C 1.945 177.745 175.800 0.001 0.000 1.088 213 F CA 0.987 58.988 58.000 0.001 0.000 1.358 213 F CB -0.019 38.981 39.000 0.001 0.000 1.040 213 F HN -0.043 nan 8.300 nan 0.000 0.505 214 M N 0.754 120.179 119.600 -0.292 0.000 2.077 214 M HA -0.165 4.315 4.480 0.000 0.000 0.261 214 M C 2.114 178.272 176.300 -0.237 0.000 1.070 214 M CA 1.667 56.760 55.300 -0.346 0.000 1.125 214 M CB -1.338 31.179 32.600 -0.138 0.000 1.339 214 M HN 0.253 nan 8.290 nan 0.000 0.409 215 E N -0.142 119.985 120.200 -0.123 0.000 2.160 215 E HA -0.216 4.134 4.350 0.000 0.000 0.195 215 E C 1.678 178.221 176.600 -0.096 0.000 0.991 215 E CA 1.311 57.663 56.400 -0.081 0.000 0.810 215 E CB -0.366 29.313 29.700 -0.036 0.000 0.742 215 E HN 0.588 nan 8.360 nan 0.000 0.466 216 N N 0.463 119.093 118.700 -0.116 0.000 2.331 216 N HA -0.054 4.686 4.740 0.000 0.000 0.180 216 N C 1.972 177.405 175.510 -0.129 0.000 1.019 216 N CA 0.685 53.686 53.050 -0.083 0.000 0.881 216 N CB 0.082 38.572 38.487 0.006 0.000 0.972 216 N HN 0.282 nan 8.380 nan 0.000 0.435 217 I N -2.714 117.697 120.570 -0.266 0.000 2.867 217 I HA 0.046 4.216 4.170 0.000 0.000 0.265 217 I C 1.667 177.694 176.117 -0.149 0.000 1.162 217 I CA 0.469 61.635 61.300 -0.223 0.000 1.471 217 I CB -0.241 37.548 38.000 -0.352 0.000 1.123 217 I HN -0.146 nan 8.210 nan 0.000 0.440 218 V N 2.129 121.950 119.914 -0.154 0.000 2.380 218 V HA -0.324 3.796 4.120 0.000 0.000 0.251 218 V C 2.724 178.778 176.094 -0.067 0.000 1.063 218 V CA 2.366 64.607 62.300 -0.098 0.000 1.055 218 V CB -0.588 31.185 31.823 -0.084 0.000 0.657 218 V HN 0.487 nan 8.190 nan 0.000 0.455 219 K N -1.012 119.350 120.400 -0.063 0.000 2.001 219 K HA -0.175 4.145 4.320 0.000 0.000 0.208 219 K C 2.010 178.591 176.600 -0.031 0.000 1.048 219 K CA 1.694 57.958 56.287 -0.038 0.000 0.932 219 K CB -0.399 32.083 32.500 -0.030 0.000 0.715 219 K HN 0.340 nan 8.250 nan 0.000 0.437 220 L N 1.456 122.658 121.223 -0.036 0.000 2.079 220 L HA -0.169 4.171 4.340 0.000 0.000 0.210 220 L C 1.728 178.587 176.870 -0.019 0.000 1.081 220 L CA 1.607 56.434 54.840 -0.021 0.000 0.752 220 L CB -0.338 41.710 42.059 -0.019 0.000 0.896 220 L HN 0.190 nan 8.230 nan 0.000 0.433 221 L N -0.889 120.316 121.223 -0.032 0.000 2.072 221 L HA -0.195 4.145 4.340 0.000 0.000 0.205 221 L C 2.688 179.547 176.870 -0.019 0.000 1.079 221 L CA 1.598 56.423 54.840 -0.026 0.000 0.752 221 L CB -0.715 41.322 42.059 -0.037 0.000 0.906 221 L HN 0.502 nan 8.230 nan 0.000 0.436 222 Q N 0.786 120.573 119.800 -0.022 0.000 2.061 222 Q HA -0.315 4.025 4.340 0.000 0.000 0.204 222 Q C 1.969 177.965 176.000 -0.008 0.000 0.984 222 Q CA 2.269 58.062 55.803 -0.015 0.000 0.846 222 Q CB -0.188 28.539 28.738 -0.018 0.000 0.902 222 Q HN 0.542 nan 8.270 nan 0.000 0.421 223 E N -0.458 119.738 120.200 -0.006 0.000 2.051 223 E HA -0.164 4.186 4.350 0.000 0.000 0.192 223 E C 2.124 178.728 176.600 0.007 0.000 0.991 223 E CA 1.566 57.967 56.400 0.001 0.000 0.799 223 E CB 0.113 29.815 29.700 0.002 0.000 0.748 223 E HN 0.316 nan 8.360 nan 0.000 0.449 224 V N 1.157 121.074 119.914 0.006 0.000 2.295 224 V HA -0.264 3.857 4.120 0.000 0.000 0.246 224 V C 2.574 178.675 176.094 0.012 0.000 1.049 224 V CA 2.016 64.324 62.300 0.012 0.000 1.024 224 V CB -0.660 31.169 31.823 0.009 0.000 0.648 224 V HN 0.289 nan 8.190 nan 0.000 0.447 225 R N 0.295 120.796 120.500 0.002 0.000 2.080 225 R HA -0.193 4.147 4.340 0.000 0.000 0.236 225 R C 2.288 178.592 176.300 0.007 0.000 1.137 225 R CA 1.962 58.062 56.100 -0.000 0.000 0.943 225 R CB -0.494 29.802 30.300 -0.008 0.000 0.846 225 R HN 0.521 nan 8.270 nan 0.000 0.431 226 N N 0.265 118.969 118.700 0.007 0.000 2.104 226 N HA -0.164 4.576 4.740 0.000 0.000 0.190 226 N C 1.756 177.278 175.510 0.020 0.000 1.024 226 N CA 1.575 54.631 53.050 0.011 0.000 0.853 226 N CB -0.400 38.092 38.487 0.008 0.000 1.008 226 N HN 0.164 nan 8.380 nan 0.000 0.424 227 S N 0.496 116.210 115.700 0.024 0.000 2.382 227 S HA 0.024 4.495 4.470 0.000 0.000 0.228 227 S C 2.066 176.700 174.600 0.055 0.000 1.027 227 S CA 0.650 58.871 58.200 0.035 0.000 0.991 227 S CB -0.082 63.139 63.200 0.035 0.000 0.823 227 S HN 0.219 nan 8.310 nan 0.000 0.469 228 L N 0.771 122.028 121.223 0.056 0.000 2.044 228 L HA -0.052 4.288 4.340 0.000 0.000 0.205 228 L C 2.388 179.297 176.870 0.065 0.000 1.075 228 L CA 1.223 56.110 54.840 0.079 0.000 0.747 228 L CB -0.680 41.402 42.059 0.038 0.000 0.903 228 L HN 0.223 nan 8.230 nan 0.000 0.435 229 D N -0.045 120.376 120.400 0.035 0.000 2.126 229 D HA -0.215 4.425 4.640 0.000 0.000 0.190 229 D C 2.224 178.547 176.300 0.038 0.000 1.001 229 D CA 2.331 56.347 54.000 0.027 0.000 0.841 229 D CB -0.355 40.454 40.800 0.015 0.000 0.949 229 D HN 0.386 nan 8.370 nan 0.000 0.446 230 T N -2.204 112.373 114.554 0.038 0.000 2.857 230 T HA -0.033 4.317 4.350 0.000 0.000 0.266 230 T C 2.147 176.877 174.700 0.051 0.000 1.048 230 T CA 1.394 63.516 62.100 0.037 0.000 1.139 230 T CB -0.346 68.539 68.868 0.028 0.000 0.874 230 T HN -0.104 nan 8.240 nan 0.000 0.455 231 S N 1.360 117.101 115.700 0.068 0.000 2.402 231 S HA 0.009 4.479 4.470 0.000 0.000 0.229 231 S C 2.054 176.729 174.600 0.124 0.000 1.021 231 S CA 0.880 59.130 58.200 0.083 0.000 0.974 231 S CB -0.222 63.038 63.200 0.100 0.000 0.800 231 S HN 0.590 nan 8.310 nan 0.000 0.484 232 K N 1.054 121.542 120.400 0.147 0.000 2.031 232 K HA -0.048 4.272 4.320 0.000 0.000 0.205 232 K C 2.113 178.769 176.600 0.094 0.000 1.049 232 K CA 1.138 57.519 56.287 0.156 0.000 0.939 232 K CB -0.133 32.426 32.500 0.097 0.000 0.717 232 K HN 0.419 nan 8.250 nan 0.000 0.438 233 E N 0.687 120.926 120.200 0.064 0.000 2.077 233 E HA -0.153 4.197 4.350 0.000 0.000 0.193 233 E C 2.105 178.732 176.600 0.046 0.000 0.989 233 E CA 1.653 58.081 56.400 0.047 0.000 0.800 233 E CB -0.036 29.684 29.700 0.034 0.000 0.746 233 E HN 0.290 nan 8.360 nan 0.000 0.452 234 S N 0.734 116.461 115.700 0.045 0.000 2.461 234 S HA -0.063 4.407 4.470 0.000 0.000 0.228 234 S C 1.988 176.614 174.600 0.044 0.000 1.005 234 S CA 0.270 58.493 58.200 0.038 0.000 0.942 234 S CB -0.060 63.158 63.200 0.030 0.000 0.776 234 S HN 0.120 nan 8.310 nan 0.000 0.514 235 L N 2.080 123.334 121.223 0.052 0.000 2.072 235 L HA 0.144 4.484 4.340 0.000 0.000 0.205 235 L C 2.600 179.511 176.870 0.067 0.000 1.079 235 L CA 1.918 56.789 54.840 0.052 0.000 0.752 235 L CB -1.447 40.641 42.059 0.049 0.000 0.906 235 L HN 0.410 nan 8.230 nan 0.000 0.436 236 S N -0.868 114.872 115.700 0.068 0.000 2.359 236 S HA -0.238 4.232 4.470 0.000 0.000 0.224 236 S C 2.042 176.676 174.600 0.057 0.000 1.035 236 S CA 1.546 59.783 58.200 0.062 0.000 1.018 236 S CB -0.405 62.827 63.200 0.053 0.000 0.876 236 S HN 0.612 nan 8.310 nan 0.000 0.448 237 E N 0.571 120.800 120.200 0.049 0.000 2.031 237 E HA -0.190 4.160 4.350 0.000 0.000 0.193 237 E C 2.109 178.738 176.600 0.048 0.000 0.994 237 E CA 1.242 57.667 56.400 0.042 0.000 0.800 237 E CB -0.173 29.547 29.700 0.034 0.000 0.752 237 E HN 0.484 nan 8.360 nan 0.000 0.447 238 K N 0.306 120.738 120.400 0.053 0.000 2.063 238 K HA -0.131 4.189 4.320 0.000 0.000 0.208 238 K C 2.431 179.081 176.600 0.083 0.000 1.048 238 K CA 1.728 58.050 56.287 0.058 0.000 0.928 238 K CB -0.211 32.324 32.500 0.057 0.000 0.713 238 K HN 0.147 nan 8.250 nan 0.000 0.442 239 S N 0.695 116.465 115.700 0.117 0.000 2.406 239 S HA -0.046 4.424 4.470 0.000 0.000 0.228 239 S C 2.250 176.926 174.600 0.126 0.000 1.020 239 S CA 0.792 59.099 58.200 0.178 0.000 0.965 239 S CB -0.151 63.174 63.200 0.210 0.000 0.798 239 S HN 0.280 nan 8.310 nan 0.000 0.488 240 A N 1.917 124.789 122.820 0.087 0.000 1.902 240 A HA -0.119 4.201 4.320 0.000 0.000 0.217 240 A C 2.224 179.842 177.584 0.056 0.000 1.181 240 A CA 1.644 53.720 52.037 0.066 0.000 0.623 240 A CB -0.896 18.134 19.000 0.050 0.000 0.818 240 A HN 0.728 nan 8.150 nan 0.000 0.443 241 E N 0.077 120.306 120.200 0.049 0.000 2.072 241 E HA -0.192 4.158 4.350 0.000 0.000 0.191 241 E C 1.877 178.497 176.600 0.033 0.000 0.985 241 E CA 1.606 58.027 56.400 0.035 0.000 0.801 241 E CB -0.297 29.420 29.700 0.028 0.000 0.750 241 E HN 0.721 nan 8.360 nan 0.000 0.452 242 I N -0.273 120.319 120.570 0.038 0.000 2.493 242 I HA -0.102 4.068 4.170 0.000 0.000 0.254 242 I C 1.814 177.953 176.117 0.036 0.000 1.160 242 I CA 1.787 63.097 61.300 0.017 0.000 1.445 242 I CB -0.326 37.653 38.000 -0.034 0.000 1.086 242 I HN -0.004 nan 8.210 nan 0.000 0.433 243 D N 0.595 121.033 120.400 0.065 0.000 2.162 243 D HA -0.121 4.519 4.640 0.000 0.000 0.203 243 D C 2.033 178.363 176.300 0.050 0.000 0.967 243 D CA 1.439 55.483 54.000 0.072 0.000 0.840 243 D CB 0.075 40.927 40.800 0.087 0.000 0.972 243 D HN 0.389 nan 8.370 nan 0.000 0.482 244 S N -0.289 115.435 115.700 0.040 0.000 2.355 244 S HA -0.071 4.399 4.470 0.000 0.000 0.222 244 S C 2.115 176.727 174.600 0.020 0.000 1.031 244 S CA 1.015 59.232 58.200 0.028 0.000 0.993 244 S CB -0.470 62.744 63.200 0.024 0.000 0.859 244 S HN 0.465 nan 8.310 nan 0.000 0.453 245 A N 1.283 124.113 122.820 0.017 0.000 1.933 245 A HA -0.109 4.212 4.320 0.000 0.000 0.218 245 A C 2.297 179.885 177.584 0.006 0.000 1.175 245 A CA 2.009 54.049 52.037 0.006 0.000 0.628 245 A CB -1.306 17.694 19.000 0.002 0.000 0.814 245 A HN 0.474 nan 8.150 nan 0.000 0.444 246 T N -0.163 114.408 114.554 0.028 0.000 2.652 246 T HA -0.161 4.189 4.350 0.000 0.000 0.267 246 T C 2.060 176.777 174.700 0.028 0.000 1.039 246 T CA 1.906 64.032 62.100 0.044 0.000 1.153 246 T CB -0.204 68.711 68.868 0.078 0.000 0.863 246 T HN 0.519 nan 8.240 nan 0.000 0.428 247 K N 1.248 121.665 120.400 0.028 0.000 2.097 247 K HA -0.037 4.283 4.320 0.000 0.000 0.206 247 K C 1.965 178.570 176.600 0.008 0.000 1.049 247 K CA 0.992 57.292 56.287 0.021 0.000 0.933 247 K CB -0.790 31.724 32.500 0.023 0.000 0.717 247 K HN 0.217 nan 8.250 nan 0.000 0.442 248 V N 0.968 120.883 119.914 0.001 0.000 2.490 248 V HA -0.208 3.912 4.120 0.000 0.000 0.250 248 V C 2.262 178.345 176.094 -0.019 0.000 1.061 248 V CA 1.551 63.846 62.300 -0.008 0.000 1.064 248 V CB -0.429 31.388 31.823 -0.011 0.000 0.670 248 V HN 0.269 nan 8.190 nan 0.000 0.461 249 L N -0.161 121.045 121.223 -0.028 0.000 2.023 249 L HA -0.150 4.190 4.340 0.000 0.000 0.205 249 L C 2.650 179.499 176.870 -0.035 0.000 1.073 249 L CA 1.933 56.743 54.840 -0.050 0.000 0.745 249 L CB -0.661 41.344 42.059 -0.089 0.000 0.900 249 L HN 0.382 nan 8.230 nan 0.000 0.435 250 E N 0.378 120.570 120.200 -0.014 0.000 2.233 250 E HA -0.289 4.061 4.350 0.000 0.000 0.199 250 E C 1.786 178.385 176.600 -0.002 0.000 1.004 250 E CA 1.667 58.067 56.400 0.001 0.000 0.819 250 E CB 0.137 29.849 29.700 0.019 0.000 0.738 250 E HN 0.525 nan 8.360 nan 0.000 0.478 251 E N -0.293 119.904 120.200 -0.005 0.000 2.251 251 E HA -0.009 4.341 4.350 0.000 0.000 0.194 251 E C 1.084 177.678 176.600 -0.010 0.000 0.964 251 E CA 0.811 57.209 56.400 -0.004 0.000 0.868 251 E CB 0.416 30.115 29.700 -0.002 0.000 0.828 251 E HN 0.319 nan 8.360 nan 0.000 0.481 252 T N -1.372 113.173 114.554 -0.016 0.000 2.833 252 T HA 0.598 4.948 4.350 0.000 0.000 0.292 252 T C 0.633 175.318 174.700 -0.024 0.000 1.031 252 T CA -0.304 61.784 62.100 -0.020 0.000 0.937 252 T CB 1.236 70.089 68.868 -0.024 0.000 1.256 252 T HN 0.222 nan 8.240 nan 0.000 0.551 253 A N 0.000 122.804 122.820 -0.026 0.000 2.254 253 A HA 0.000 4.320 4.320 0.000 0.000 0.244 253 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 253 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 253 A HN 0.000 nan 8.150 nan 0.000 0.486