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 1w33_1_A DATA FIRST_RESID 70 DATA SEQUENCE ETIASELKAI GKELEDQKKE ENIQIAKIAK EKFDFLSTFK VGPYDLIDED DATA SEQUENCE IQMKIKRTLY SSLDYKKENI EKLKEILEIL KKNSEHYNII GRLIYHISWG DATA SEQUENCE IQFQIEQNLE LIQNGVENLS QEESKSLLMQ IKSNLEIKQR LKKTLNETLK DATA SEQUENCE VYNQNTQDNE KILAEHFNKY YKDFDTLKPA F 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 70 E HA 0.000 nan 4.350 nan 0.000 0.291 70 E C 0.000 176.597 176.600 -0.006 0.000 1.382 70 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 70 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 71 T N -1.240 113.310 114.554 -0.006 0.000 3.308 71 T HA 0.337 4.687 4.350 0.000 0.000 0.270 71 T C 1.266 175.961 174.700 -0.007 0.000 0.992 71 T CA -0.215 61.882 62.100 -0.006 0.000 0.931 71 T CB -0.731 68.134 68.868 -0.006 0.000 1.142 71 T HN 0.389 nan 8.240 nan 0.000 0.525 72 I N 0.676 121.241 120.570 -0.007 0.000 2.567 72 I HA -0.042 4.128 4.170 0.000 0.000 0.257 72 I C 2.976 179.087 176.117 -0.010 0.000 1.184 72 I CA 0.951 62.245 61.300 -0.008 0.000 1.451 72 I CB -0.566 37.429 38.000 -0.009 0.000 1.089 72 I HN 0.492 nan 8.210 nan 0.000 0.441 73 A N 1.272 124.086 122.820 -0.010 0.000 1.859 73 A HA -0.258 4.062 4.320 0.000 0.000 0.217 73 A C 2.553 180.131 177.584 -0.010 0.000 1.198 73 A CA 2.625 54.656 52.037 -0.010 0.000 0.629 73 A CB -0.987 18.008 19.000 -0.010 0.000 0.830 73 A HN 0.455 nan 8.150 nan 0.000 0.446 74 S N -0.396 115.298 115.700 -0.009 0.000 2.387 74 S HA -0.224 4.246 4.470 0.000 0.000 0.230 74 S C 1.839 176.434 174.600 -0.009 0.000 1.035 74 S CA 1.647 59.842 58.200 -0.008 0.000 1.014 74 S CB -0.340 62.856 63.200 -0.007 0.000 0.836 74 S HN 0.711 nan 8.310 nan 0.000 0.466 75 E N 1.244 121.439 120.200 -0.009 0.000 2.015 75 E HA -0.062 4.288 4.350 0.000 0.000 0.191 75 E C 2.027 178.620 176.600 -0.011 0.000 0.991 75 E CA 0.932 57.327 56.400 -0.009 0.000 0.802 75 E CB -0.271 29.424 29.700 -0.009 0.000 0.759 75 E HN 0.380 nan 8.360 nan 0.000 0.447 76 L N 0.775 121.990 121.223 -0.013 0.000 1.978 76 L HA -0.316 4.024 4.340 0.000 0.000 0.218 76 L C 2.503 179.363 176.870 -0.016 0.000 1.075 76 L CA 1.861 56.692 54.840 -0.016 0.000 0.767 76 L CB -0.561 41.487 42.059 -0.017 0.000 0.890 76 L HN 0.129 nan 8.230 nan 0.000 0.434 77 K N -0.238 120.153 120.400 -0.015 0.000 2.107 77 K HA -0.253 4.067 4.320 0.000 0.000 0.211 77 K C 2.068 178.660 176.600 -0.014 0.000 1.049 77 K CA 1.759 58.038 56.287 -0.014 0.000 0.927 77 K CB -0.385 32.108 32.500 -0.012 0.000 0.714 77 K HN 0.405 nan 8.250 nan 0.000 0.452 78 A N 0.999 123.812 122.820 -0.012 0.000 1.975 78 A HA -0.002 4.318 4.320 0.000 0.000 0.215 78 A C 2.031 179.608 177.584 -0.011 0.000 1.170 78 A CA 0.550 52.581 52.037 -0.010 0.000 0.656 78 A CB -0.273 18.721 19.000 -0.009 0.000 0.821 78 A HN 0.258 nan 8.150 nan 0.000 0.449 79 I N -0.380 120.182 120.570 -0.013 0.000 2.756 79 I HA -0.115 4.055 4.170 0.000 0.000 0.262 79 I C 2.069 178.175 176.117 -0.018 0.000 1.225 79 I CA 0.964 62.256 61.300 -0.014 0.000 1.472 79 I CB 0.013 38.004 38.000 -0.016 0.000 1.094 79 I HN 0.367 nan 8.210 nan 0.000 0.454 80 G N 1.011 109.800 108.800 -0.019 0.000 2.441 80 G HA2 -0.189 3.771 3.960 0.000 0.000 0.212 80 G HA3 -0.189 3.771 3.960 0.000 0.000 0.212 80 G C 1.539 176.428 174.900 -0.019 0.000 1.164 80 G CA 0.539 45.626 45.100 -0.022 0.000 0.811 80 G HN 0.439 nan 8.290 nan 0.000 0.535 81 K N 1.006 121.397 120.400 -0.015 0.000 2.209 81 K HA 0.043 4.363 4.320 0.000 0.000 0.204 81 K C 1.879 178.472 176.600 -0.010 0.000 1.048 81 K CA 1.674 57.953 56.287 -0.012 0.000 0.940 81 K CB -0.118 32.376 32.500 -0.010 0.000 0.729 81 K HN 0.401 nan 8.250 nan 0.000 0.451 82 E N 2.165 122.359 120.200 -0.010 0.000 2.000 82 E HA -0.205 4.145 4.350 0.000 0.000 0.199 82 E C 1.980 178.575 176.600 -0.007 0.000 1.011 82 E CA 2.055 58.451 56.400 -0.008 0.000 0.836 82 E CB -0.286 29.409 29.700 -0.009 0.000 0.778 82 E HN 0.424 nan 8.360 nan 0.000 0.462 83 L N -0.367 120.849 121.223 -0.012 0.000 2.353 83 L HA 0.020 4.360 4.340 0.000 0.000 0.220 83 L C 2.013 178.875 176.870 -0.013 0.000 1.133 83 L CA 1.801 56.633 54.840 -0.013 0.000 0.798 83 L CB -0.841 41.205 42.059 -0.022 0.000 0.922 83 L HN 0.187 nan 8.230 nan 0.000 0.445 84 E N 1.088 121.280 120.200 -0.014 0.000 2.358 84 E HA -0.142 4.208 4.350 0.000 0.000 0.195 84 E C 1.456 178.053 176.600 -0.006 0.000 1.010 84 E CA 1.004 57.396 56.400 -0.013 0.000 0.856 84 E CB 0.038 29.729 29.700 -0.015 0.000 0.795 84 E HN 0.481 nan 8.360 nan 0.000 0.504 85 D N 0.240 120.638 120.400 -0.003 0.000 2.149 85 D HA -0.092 4.548 4.640 0.000 0.000 0.206 85 D C 1.695 178.000 176.300 0.008 0.000 0.967 85 D CA 0.850 54.850 54.000 -0.000 0.000 0.848 85 D CB -0.357 40.442 40.800 -0.001 0.000 0.998 85 D HN 0.313 nan 8.370 nan 0.000 0.474 86 Q N 0.390 120.198 119.800 0.013 0.000 2.268 86 Q HA -0.219 4.121 4.340 0.000 0.000 0.210 86 Q C 1.843 177.866 176.000 0.038 0.000 0.988 86 Q CA 1.164 56.985 55.803 0.030 0.000 0.883 86 Q CB -0.085 28.669 28.738 0.026 0.000 0.911 86 Q HN 0.133 nan 8.270 nan 0.000 0.430 87 K N 0.926 121.338 120.400 0.020 0.000 2.076 87 K HA -0.057 4.263 4.320 0.000 0.000 0.204 87 K C 1.749 178.362 176.600 0.023 0.000 1.051 87 K CA 0.924 57.224 56.287 0.021 0.000 0.949 87 K CB 0.270 32.772 32.500 0.004 0.000 0.726 87 K HN -0.060 nan 8.250 nan 0.000 0.443 88 K N 0.249 120.656 120.400 0.012 0.000 2.167 88 K HA -0.122 4.198 4.320 0.000 0.000 0.203 88 K C 1.868 178.468 176.600 -0.001 0.000 1.052 88 K CA 1.389 57.679 56.287 0.005 0.000 0.956 88 K CB 0.117 32.616 32.500 -0.002 0.000 0.735 88 K HN 0.310 nan 8.250 nan 0.000 0.451 89 E N 1.679 121.878 120.200 -0.002 0.000 2.047 89 E HA -0.247 4.103 4.350 0.000 0.000 0.191 89 E C 1.752 178.330 176.600 -0.036 0.000 0.987 89 E CA 1.585 57.968 56.400 -0.028 0.000 0.799 89 E CB -0.209 29.479 29.700 -0.022 0.000 0.752 89 E HN 0.414 nan 8.360 nan 0.000 0.449 90 E N 0.519 120.754 120.200 0.057 0.000 2.106 90 E HA -0.219 4.131 4.350 0.000 0.000 0.192 90 E C 1.765 178.443 176.600 0.131 0.000 0.984 90 E CA 1.207 57.715 56.400 0.180 0.000 0.806 90 E CB -0.358 29.506 29.700 0.273 0.000 0.750 90 E HN 0.180 nan 8.360 nan 0.000 0.458 91 N N 1.012 119.752 118.700 0.067 0.000 2.149 91 N HA -0.110 4.630 4.740 0.000 0.000 0.188 91 N C 1.791 177.316 175.510 0.026 0.000 1.019 91 N CA 1.210 54.289 53.050 0.047 0.000 0.857 91 N CB -0.143 38.360 38.487 0.026 0.000 0.997 91 N HN 0.294 nan 8.380 nan 0.000 0.426 92 I N 0.463 121.029 120.570 -0.007 0.000 2.206 92 I HA -0.206 3.964 4.170 0.000 0.000 0.239 92 I C 2.219 178.303 176.117 -0.054 0.000 1.078 92 I CA 0.712 61.992 61.300 -0.033 0.000 1.367 92 I CB -0.293 37.674 38.000 -0.055 0.000 1.078 92 I HN 0.062 nan 8.210 nan 0.000 0.413 93 Q N 0.621 120.336 119.800 -0.140 0.000 2.156 93 Q HA -0.244 4.096 4.340 0.000 0.000 0.211 93 Q C 2.312 178.323 176.000 0.018 0.000 0.995 93 Q CA 1.937 57.590 55.803 -0.250 0.000 0.877 93 Q CB -0.479 27.676 28.738 -0.970 0.000 0.920 93 Q HN 0.597 nan 8.270 nan 0.000 0.416 94 I N 0.162 120.817 120.570 0.141 0.000 2.353 94 I HA -0.212 3.958 4.170 0.000 0.000 0.248 94 I C 2.386 178.527 176.117 0.040 0.000 1.119 94 I CA 0.765 62.166 61.300 0.167 0.000 1.417 94 I CB -0.408 37.719 38.000 0.211 0.000 1.078 94 I HN 0.070 nan 8.210 nan 0.000 0.421 95 A N 2.056 124.890 122.820 0.023 0.000 1.908 95 A HA -0.257 4.063 4.320 0.000 0.000 0.218 95 A C 2.368 179.941 177.584 -0.018 0.000 1.181 95 A CA 2.151 54.189 52.037 0.002 0.000 0.627 95 A CB -0.615 18.386 19.000 0.003 0.000 0.818 95 A HN 0.505 nan 8.150 nan 0.000 0.445 96 K N -0.011 120.378 120.400 -0.020 0.000 1.978 96 K HA -0.152 4.168 4.320 0.000 0.000 0.214 96 K C 1.764 178.339 176.600 -0.042 0.000 1.049 96 K CA 1.974 58.256 56.287 -0.007 0.000 0.939 96 K CB -0.895 31.611 32.500 0.010 0.000 0.721 96 K HN 0.379 nan 8.250 nan 0.000 0.441 97 I N 2.086 122.566 120.570 -0.150 0.000 2.462 97 I HA -0.322 3.848 4.170 0.000 0.000 0.259 97 I C 2.659 178.528 176.117 -0.413 0.000 1.156 97 I CA 1.274 62.247 61.300 -0.545 0.000 1.417 97 I CB -0.442 37.097 38.000 -0.769 0.000 1.088 97 I HN 0.445 nan 8.210 nan 0.000 0.442 98 A N -0.077 122.639 122.820 -0.174 0.000 1.930 98 A HA -0.138 4.182 4.320 0.000 0.000 0.215 98 A C 2.317 179.880 177.584 -0.034 0.000 1.176 98 A CA 1.219 53.202 52.037 -0.091 0.000 0.632 98 A CB -0.170 18.809 19.000 -0.036 0.000 0.819 98 A HN 0.127 nan 8.150 nan 0.000 0.445 99 K N 0.366 120.762 120.400 -0.006 0.000 2.284 99 K HA 0.082 4.402 4.320 0.000 0.000 0.198 99 K C 1.285 177.929 176.600 0.073 0.000 1.048 99 K CA 0.662 56.967 56.287 0.030 0.000 0.987 99 K CB -0.156 32.362 32.500 0.029 0.000 0.800 99 K HN 0.614 nan 8.250 nan 0.000 0.486 100 E N 1.288 121.558 120.200 0.117 0.000 2.533 100 E HA -0.063 4.287 4.350 0.000 0.000 0.201 100 E C -0.237 176.581 176.600 0.364 0.000 1.097 100 E CA 0.071 56.633 56.400 0.271 0.000 0.887 100 E CB -0.002 30.031 29.700 0.554 0.000 0.855 100 E HN 0.134 nan 8.360 nan 0.000 0.540 101 K N -0.015 120.491 120.400 0.176 0.000 2.948 101 K HA -0.210 4.110 4.320 0.000 0.000 0.253 101 K C -0.056 176.690 176.600 0.244 0.000 0.970 101 K CA 1.056 57.434 56.287 0.152 0.000 0.716 101 K CB -2.108 30.462 32.500 0.118 0.000 1.249 101 K HN 0.398 nan 8.250 nan 0.000 0.483 102 F N -1.237 118.720 119.950 0.012 0.000 2.928 102 F HA 0.341 4.868 4.527 0.000 0.000 0.337 102 F C -0.102 175.714 175.800 0.027 0.000 1.259 102 F CA -1.242 56.773 58.000 0.026 0.000 1.267 102 F CB 0.443 39.440 39.000 -0.005 0.000 0.986 102 F HN -0.205 nan 8.300 nan 0.000 0.507 103 D N 1.663 121.986 120.400 -0.129 0.000 2.540 103 D HA 0.120 4.760 4.640 0.000 0.000 0.251 103 D C 0.999 177.361 176.300 0.103 0.000 1.159 103 D CA -0.856 53.074 54.000 -0.116 0.000 0.974 103 D CB -0.068 40.646 40.800 -0.143 0.000 0.996 103 D HN 0.325 nan 8.370 nan 0.000 0.512 104 F N 1.083 121.087 119.950 0.090 0.000 2.293 104 F HA 0.066 4.593 4.527 0.000 0.000 0.300 104 F C 1.243 177.133 175.800 0.150 0.000 1.086 104 F CA 0.370 58.438 58.000 0.114 0.000 1.375 104 F CB -0.553 38.500 39.000 0.089 0.000 1.045 104 F HN 0.170 nan 8.300 nan 0.000 0.516 105 L N 0.924 121.744 121.223 -0.672 0.000 2.353 105 L HA -0.169 4.171 4.340 0.000 0.000 0.220 105 L C 2.780 179.585 176.870 -0.109 0.000 1.133 105 L CA 1.250 55.781 54.840 -0.516 0.000 0.798 105 L CB -0.788 40.856 42.059 -0.692 0.000 0.922 105 L HN 0.536 nan 8.230 nan 0.000 0.445 106 S N -0.827 114.859 115.700 -0.024 0.000 2.423 106 S HA -0.129 4.341 4.470 0.000 0.000 0.231 106 S C 1.655 176.289 174.600 0.056 0.000 1.014 106 S CA 1.447 59.661 58.200 0.024 0.000 0.965 106 S CB -0.205 63.016 63.200 0.036 0.000 0.785 106 S HN 0.549 nan 8.310 nan 0.000 0.495 107 T N -2.435 112.182 114.554 0.105 0.000 3.111 107 T HA 0.364 4.714 4.350 0.000 0.000 0.284 107 T C -0.092 174.695 174.700 0.144 0.000 0.983 107 T CA -0.591 61.574 62.100 0.109 0.000 0.900 107 T CB -0.630 68.306 68.868 0.113 0.000 1.132 107 T HN 0.287 nan 8.240 nan 0.000 0.531 108 F N 3.964 123.931 119.950 0.028 0.000 2.471 108 F HA 0.430 4.957 4.527 -0.000 0.000 0.365 108 F C 0.106 175.916 175.800 0.016 0.000 1.095 108 F CA -0.548 57.484 58.000 0.053 0.000 1.174 108 F CB 0.466 39.499 39.000 0.055 0.000 1.105 108 F HN -0.126 nan 8.300 nan 0.000 0.535 109 K N 5.654 125.700 120.400 -0.589 0.000 2.207 109 K HA 0.327 4.647 4.320 0.000 0.000 0.255 109 K C 0.317 176.411 176.600 -0.843 0.000 0.941 109 K CA -0.789 55.194 56.287 -0.507 0.000 0.825 109 K CB 2.292 34.626 32.500 -0.277 0.000 1.119 109 K HN 0.453 nan 8.250 nan 0.000 0.430 110 V N 1.194 120.771 119.914 -0.562 0.000 2.591 110 V HA -0.050 4.070 4.120 0.000 0.000 0.249 110 V C 1.014 176.715 176.094 -0.653 0.000 1.053 110 V CA 1.614 63.600 62.300 -0.523 0.000 1.068 110 V CB 0.076 31.758 31.823 -0.235 0.000 0.689 110 V HN 0.928 nan 8.190 nan 0.000 0.462 111 G N -1.333 107.146 108.800 -0.534 0.000 2.569 111 G HA2 0.530 4.490 3.960 0.000 0.000 0.300 111 G HA3 0.530 4.490 3.960 0.000 0.000 0.300 111 G C -1.752 173.010 174.900 -0.230 0.000 1.269 111 G CA -0.572 44.230 45.100 -0.497 0.000 0.959 111 G HN 0.053 nan 8.290 nan 0.000 0.478 112 P HA -0.244 nan 4.420 nan 0.000 0.214 112 P C 1.030 178.290 177.300 -0.067 0.000 1.164 112 P CA 2.962 66.031 63.100 -0.053 0.000 0.942 112 P CB -0.227 31.472 31.700 -0.001 0.000 0.791 113 Y N -0.641 119.622 120.300 -0.062 0.000 2.839 113 Y HA 0.413 4.963 4.550 0.000 0.000 0.361 113 Y C 0.210 176.064 175.900 -0.076 0.000 1.008 113 Y CA -1.166 56.899 58.100 -0.058 0.000 1.534 113 Y CB -1.242 nan 38.460 nan 0.000 1.395 113 Y HN -0.027 nan 8.280 nan 0.000 0.534 114 D N 1.962 122.300 120.400 -0.103 0.000 2.256 114 D HA 0.378 5.018 4.640 0.000 0.000 0.250 114 D C 0.522 176.764 176.300 -0.097 0.000 1.093 114 D CA -0.072 53.859 54.000 -0.116 0.000 0.882 114 D CB 1.861 42.572 40.800 -0.150 0.000 1.185 114 D HN 0.705 nan 8.370 nan 0.000 0.437 115 L N -0.112 121.052 121.223 -0.098 0.000 2.371 115 L HA 0.517 4.857 4.340 0.000 0.000 0.272 115 L C -0.497 176.325 176.870 -0.079 0.000 1.124 115 L CA -0.425 54.367 54.840 -0.081 0.000 0.816 115 L CB 0.554 42.563 42.059 -0.083 0.000 1.129 115 L HN 0.211 nan 8.230 nan 0.000 0.448 116 I N 3.411 123.950 120.570 -0.052 0.000 2.362 116 I HA 0.267 4.437 4.170 0.000 0.000 0.289 116 I C -0.339 175.763 176.117 -0.025 0.000 0.994 116 I CA -0.228 61.054 61.300 -0.030 0.000 1.158 116 I CB 1.691 39.686 38.000 -0.008 0.000 1.315 116 I HN 0.707 nan 8.210 nan 0.000 0.451 117 D N 6.450 126.833 120.400 -0.027 0.000 2.233 117 D HA 0.140 4.780 4.640 0.000 0.000 0.240 117 D C 0.761 177.069 176.300 0.015 0.000 1.074 117 D CA -0.265 53.725 54.000 -0.015 0.000 0.838 117 D CB 1.592 42.369 40.800 -0.037 0.000 1.124 117 D HN 0.564 nan 8.370 nan 0.000 0.475 118 E N 2.383 122.595 120.200 0.020 0.000 2.153 118 E HA -0.158 4.192 4.350 0.000 0.000 0.194 118 E C 0.690 177.320 176.600 0.049 0.000 0.988 118 E CA 0.934 57.352 56.400 0.030 0.000 0.811 118 E CB 0.362 30.077 29.700 0.025 0.000 0.746 118 E HN 0.568 nan 8.360 nan 0.000 0.466 119 D N 0.690 121.129 120.400 0.066 0.000 2.194 119 D HA -0.025 4.615 4.640 0.000 0.000 0.204 119 D C 2.100 178.502 176.300 0.170 0.000 0.964 119 D CA 0.594 54.657 54.000 0.104 0.000 0.846 119 D CB 0.114 40.982 40.800 0.112 0.000 0.962 119 D HN 0.199 nan 8.370 nan 0.000 0.490 120 I N 1.249 121.918 120.570 0.165 0.000 2.353 120 I HA -0.203 3.967 4.170 0.000 0.000 0.248 120 I C 2.438 178.686 176.117 0.219 0.000 1.119 120 I CA 0.733 62.179 61.300 0.244 0.000 1.417 120 I CB -0.016 37.980 38.000 -0.007 0.000 1.078 120 I HN -0.110 nan 8.210 nan 0.000 0.421 121 Q N -0.167 119.696 119.800 0.106 0.000 2.119 121 Q HA -0.199 4.141 4.340 0.000 0.000 0.201 121 Q C 2.127 178.124 176.000 -0.005 0.000 0.972 121 Q CA 1.355 57.181 55.803 0.039 0.000 0.847 121 Q CB -0.466 28.278 28.738 0.011 0.000 0.903 121 Q HN 0.377 nan 8.270 nan 0.000 0.433 122 M N 1.497 121.114 119.600 0.029 0.000 2.073 122 M HA -0.192 4.288 4.480 0.000 0.000 0.258 122 M C 1.793 178.089 176.300 -0.008 0.000 1.070 122 M CA 1.818 57.123 55.300 0.009 0.000 1.103 122 M CB -0.330 32.294 32.600 0.041 0.000 1.321 122 M HN -0.000 nan 8.290 nan 0.000 0.405 123 K N -0.413 120.021 120.400 0.056 0.000 2.044 123 K HA -0.175 4.145 4.320 0.000 0.000 0.210 123 K C 1.940 178.525 176.600 -0.025 0.000 1.049 123 K CA 2.007 58.313 56.287 0.031 0.000 0.927 123 K CB -0.520 32.032 32.500 0.086 0.000 0.713 123 K HN 0.435 nan 8.250 nan 0.000 0.443 124 I N 1.148 121.714 120.570 -0.008 0.000 2.226 124 I HA -0.294 3.876 4.170 0.000 0.000 0.245 124 I C 2.207 178.119 176.117 -0.342 0.000 1.100 124 I CA 1.313 62.536 61.300 -0.128 0.000 1.374 124 I CB -0.223 37.701 38.000 -0.127 0.000 1.057 124 I HN 0.119 nan 8.210 nan 0.000 0.413 125 K N 0.605 120.743 120.400 -0.437 0.000 2.009 125 K HA -0.189 4.131 4.320 0.000 0.000 0.210 125 K C 2.274 178.545 176.600 -0.548 0.000 1.049 125 K CA 1.380 57.165 56.287 -0.836 0.000 0.929 125 K CB -0.264 31.931 32.500 -0.508 0.000 0.714 125 K HN 0.265 nan 8.250 nan 0.000 0.440 126 R N 0.108 120.465 120.500 -0.238 0.000 2.143 126 R HA -0.203 4.137 4.340 0.000 0.000 0.239 126 R C 2.721 178.925 176.300 -0.161 0.000 1.126 126 R CA 2.357 58.386 56.100 -0.118 0.000 0.927 126 R CB -1.073 29.189 30.300 -0.062 0.000 0.860 126 R HN 0.426 nan 8.270 nan 0.000 0.433 127 T N 0.165 114.617 114.554 -0.169 0.000 2.812 127 T HA -0.018 4.332 4.350 0.000 0.000 0.264 127 T C 2.113 176.705 174.700 -0.180 0.000 1.042 127 T CA 0.726 62.738 62.100 -0.147 0.000 1.140 127 T CB -0.087 68.717 68.868 -0.107 0.000 0.870 127 T HN 0.122 nan 8.240 nan 0.000 0.445 128 L N -0.659 120.409 121.223 -0.258 0.000 1.976 128 L HA -0.031 4.309 4.340 0.000 0.000 0.209 128 L C 2.825 179.606 176.870 -0.148 0.000 1.071 128 L CA 1.676 56.374 54.840 -0.236 0.000 0.746 128 L CB -0.766 41.089 42.059 -0.340 0.000 0.890 128 L HN 0.260 nan 8.230 nan 0.000 0.432 129 Y N -0.172 119.978 120.300 -0.251 0.000 2.274 129 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 129 Y C 2.967 178.455 175.900 -0.686 0.000 1.145 129 Y CA 0.630 58.507 58.100 -0.372 0.000 1.203 129 Y CB -1.172 37.078 38.460 -0.350 0.000 0.984 129 Y HN 0.124 nan 8.280 nan 0.000 0.533 130 S N -0.356 115.046 115.700 -0.497 0.000 2.348 130 S HA -0.166 4.304 4.470 0.000 0.000 0.221 130 S C 2.234 176.697 174.600 -0.228 0.000 1.033 130 S CA 1.535 59.437 58.200 -0.497 0.000 1.010 130 S CB -0.425 62.656 63.200 -0.199 0.000 0.891 130 S HN 0.476 nan 8.310 nan 0.000 0.442 131 S N 1.369 116.987 115.700 -0.137 0.000 2.440 131 S HA 0.034 4.504 4.470 0.000 0.000 0.238 131 S C 0.994 175.570 174.600 -0.040 0.000 1.010 131 S CA 0.751 58.913 58.200 -0.064 0.000 0.972 131 S CB -0.258 62.911 63.200 -0.052 0.000 0.774 131 S HN 0.389 nan 8.310 nan 0.000 0.501 132 L N 2.144 123.333 121.223 -0.058 0.000 3.073 132 L HA 0.197 4.537 4.340 0.000 0.000 0.242 132 L C -0.400 176.474 176.870 0.007 0.000 1.317 132 L CA -0.277 54.562 54.840 -0.002 0.000 1.081 132 L CB -0.404 41.681 42.059 0.043 0.000 1.456 132 L HN 0.124 nan 8.230 nan 0.000 0.525 133 D N 0.352 120.761 120.400 0.016 0.000 2.855 133 D HA -0.286 4.354 4.640 0.000 0.000 0.218 133 D C 0.202 176.722 176.300 0.367 0.000 1.201 133 D CA 0.821 54.929 54.000 0.180 0.000 0.600 133 D CB -0.870 40.027 40.800 0.161 0.000 1.027 133 D HN 0.464 nan 8.370 nan 0.000 0.405 134 Y N -2.739 117.614 120.300 0.089 0.000 4.236 134 Y HA -0.337 4.213 4.550 -0.000 0.000 0.220 134 Y C 1.047 177.015 175.900 0.113 0.000 1.115 134 Y CA 0.964 59.113 58.100 0.082 0.000 1.811 134 Y CB -2.439 36.056 38.460 0.058 0.000 1.581 134 Y HN 0.365 nan 8.280 nan 0.000 0.643 135 K N 1.714 122.238 120.400 0.206 0.000 2.307 135 K HA 0.117 4.437 4.320 0.000 0.000 0.285 135 K C 1.110 177.800 176.600 0.150 0.000 1.073 135 K CA 0.318 56.692 56.287 0.146 0.000 0.996 135 K CB 0.973 33.528 32.500 0.091 0.000 0.994 135 K HN 0.478 nan 8.250 nan 0.000 0.452 136 K N 2.646 123.125 120.400 0.132 0.000 2.144 136 K HA -0.270 4.050 4.320 0.000 0.000 0.209 136 K C 1.535 178.107 176.600 -0.047 0.000 1.047 136 K CA 1.705 57.956 56.287 -0.059 0.000 0.927 136 K CB 0.148 32.069 32.500 -0.964 0.000 0.716 136 K HN 0.605 nan 8.250 nan 0.000 0.454 137 E N 0.681 120.851 120.200 -0.050 0.000 2.046 137 E HA -0.121 4.229 4.350 0.000 0.000 0.190 137 E C 1.746 178.359 176.600 0.020 0.000 0.982 137 E CA 0.947 57.331 56.400 -0.026 0.000 0.800 137 E CB -0.219 29.466 29.700 -0.026 0.000 0.756 137 E HN 0.408 nan 8.360 nan 0.000 0.449 138 N N 0.703 119.428 118.700 0.042 0.000 2.223 138 N HA -0.112 4.628 4.740 0.000 0.000 0.185 138 N C 2.040 177.585 175.510 0.059 0.000 1.016 138 N CA 0.622 53.702 53.050 0.049 0.000 0.863 138 N CB -0.223 38.297 38.487 0.055 0.000 0.983 138 N HN 0.222 nan 8.380 nan 0.000 0.429 139 I N 1.296 121.935 120.570 0.114 0.000 2.394 139 I HA -0.164 4.006 4.170 0.000 0.000 0.251 139 I C 2.122 178.288 176.117 0.082 0.000 1.136 139 I CA 0.887 62.303 61.300 0.193 0.000 1.425 139 I CB 0.018 38.163 38.000 0.242 0.000 1.079 139 I HN 0.050 nan 8.210 nan 0.000 0.425 140 E N 0.781 120.999 120.200 0.030 0.000 2.072 140 E HA -0.226 4.124 4.350 0.000 0.000 0.191 140 E C 2.139 178.636 176.600 -0.172 0.000 0.985 140 E CA 1.048 57.401 56.400 -0.078 0.000 0.801 140 E CB -0.135 29.547 29.700 -0.030 0.000 0.750 140 E HN 0.428 nan 8.360 nan 0.000 0.452 141 K N 0.794 121.132 120.400 -0.104 0.000 2.103 141 K HA -0.087 4.233 4.320 0.000 0.000 0.207 141 K C 2.256 178.633 176.600 -0.373 0.000 1.048 141 K CA 0.604 56.786 56.287 -0.174 0.000 0.930 141 K CB -0.126 32.374 32.500 0.001 0.000 0.716 141 K HN 0.085 nan 8.250 nan 0.000 0.444 142 L N 1.319 122.395 121.223 -0.246 0.000 2.027 142 L HA -0.224 4.116 4.340 0.000 0.000 0.206 142 L C 2.468 179.083 176.870 -0.425 0.000 1.074 142 L CA 1.604 56.300 54.840 -0.240 0.000 0.745 142 L CB -0.389 41.657 42.059 -0.023 0.000 0.898 142 L HN 0.222 nan 8.230 nan 0.000 0.433 143 K N 0.385 120.328 120.400 -0.761 0.000 2.044 143 K HA -0.265 4.055 4.320 0.000 0.000 0.210 143 K C 1.705 177.990 176.600 -0.525 0.000 1.049 143 K CA 2.162 57.746 56.287 -1.171 0.000 0.927 143 K CB -0.103 31.540 32.500 -1.428 0.000 0.713 143 K HN 0.466 nan 8.250 nan 0.000 0.443 144 E N 0.445 120.396 120.200 -0.415 0.000 2.110 144 E HA -0.157 4.193 4.350 0.000 0.000 0.193 144 E C 2.118 178.544 176.600 -0.290 0.000 0.988 144 E CA 1.353 57.583 56.400 -0.283 0.000 0.804 144 E CB -0.102 29.458 29.700 -0.233 0.000 0.745 144 E HN 0.358 nan 8.360 nan 0.000 0.458 145 I N 0.531 120.835 120.570 -0.444 0.000 2.142 145 I HA -0.256 3.914 4.170 0.000 0.000 0.240 145 I C 1.986 178.026 176.117 -0.130 0.000 1.078 145 I CA 0.624 61.734 61.300 -0.318 0.000 1.343 145 I CB -0.115 37.685 38.000 -0.332 0.000 1.046 145 I HN 0.133 nan 8.210 nan 0.000 0.405 146 L N 0.381 121.532 121.223 -0.119 0.000 2.042 146 L HA -0.232 4.108 4.340 0.000 0.000 0.210 146 L C 2.475 179.434 176.870 0.149 0.000 1.076 146 L CA 1.785 56.647 54.840 0.037 0.000 0.749 146 L CB -1.369 40.679 42.059 -0.019 0.000 0.893 146 L HN 0.209 nan 8.230 nan 0.000 0.432 147 E N -0.251 120.003 120.200 0.090 0.000 2.085 147 E HA -0.201 4.149 4.350 0.000 0.000 0.194 147 E C 2.277 178.938 176.600 0.102 0.000 0.994 147 E CA 1.142 57.613 56.400 0.119 0.000 0.801 147 E CB -0.218 29.513 29.700 0.052 0.000 0.743 147 E HN 0.409 nan 8.360 nan 0.000 0.453 148 I N 0.017 120.624 120.570 0.061 0.000 2.127 148 I HA -0.306 3.864 4.170 0.000 0.000 0.241 148 I C 2.091 178.281 176.117 0.122 0.000 1.075 148 I CA 1.087 62.433 61.300 0.078 0.000 1.334 148 I CB -0.228 37.809 38.000 0.061 0.000 1.040 148 I HN 0.130 nan 8.210 nan 0.000 0.405 149 L N 0.030 121.326 121.223 0.123 0.000 2.201 149 L HA -0.167 4.173 4.340 0.000 0.000 0.212 149 L C 2.452 179.510 176.870 0.314 0.000 1.105 149 L CA 1.043 56.002 54.840 0.198 0.000 0.775 149 L CB -0.597 41.503 42.059 0.068 0.000 0.913 149 L HN 0.180 nan 8.230 nan 0.000 0.440 150 K N 0.466 121.026 120.400 0.267 0.000 2.209 150 K HA -0.200 4.120 4.320 0.000 0.000 0.204 150 K C 2.076 178.831 176.600 0.257 0.000 1.048 150 K CA 1.154 57.637 56.287 0.327 0.000 0.940 150 K CB 0.015 32.659 32.500 0.241 0.000 0.729 150 K HN 0.124 nan 8.250 nan 0.000 0.451 151 K N 0.951 121.449 120.400 0.162 0.000 2.074 151 K HA -0.129 4.191 4.320 0.000 0.000 0.209 151 K C 0.073 176.666 176.600 -0.012 0.000 1.048 151 K CA 1.266 57.602 56.287 0.081 0.000 0.926 151 K CB -0.091 32.453 32.500 0.074 0.000 0.713 151 K HN 0.164 nan 8.250 nan 0.000 0.444 152 N N -0.775 117.894 118.700 -0.052 0.000 2.425 152 N HA 0.044 4.784 4.740 0.000 0.000 0.268 152 N C 0.278 175.501 175.510 -0.477 0.000 0.991 152 N CA -0.073 52.807 53.050 -0.283 0.000 0.931 152 N CB 1.777 39.994 38.487 -0.451 0.000 1.130 152 N HN 0.006 nan 8.380 nan 0.000 0.493 153 S N 1.567 116.898 115.700 -0.615 0.000 2.420 153 S HA -0.218 4.252 4.470 0.000 0.000 0.237 153 S C 1.272 175.476 174.600 -0.660 0.000 1.023 153 S CA 0.946 58.517 58.200 -1.048 0.000 0.991 153 S CB -0.170 62.640 63.200 -0.651 0.000 0.792 153 S HN 0.517 nan 8.310 nan 0.000 0.488 154 E N 1.075 121.004 120.200 -0.451 0.000 2.265 154 E HA -0.137 4.213 4.350 0.000 0.000 0.196 154 E C 1.341 177.887 176.600 -0.091 0.000 0.996 154 E CA 1.108 57.345 56.400 -0.271 0.000 0.832 154 E CB -0.338 29.183 29.700 -0.299 0.000 0.756 154 E HN 0.865 nan 8.360 nan 0.000 0.491 155 H N -1.583 117.466 119.070 -0.035 0.000 2.539 155 H HA 0.033 4.589 4.556 -0.000 0.000 0.269 155 H C 1.157 176.615 175.328 0.216 0.000 0.980 155 H CA -0.341 55.752 56.048 0.076 0.000 1.152 155 H CB 0.278 30.086 29.762 0.076 0.000 1.407 155 H HN 0.073 nan 8.280 nan 0.000 0.564 156 Y N 1.307 121.680 120.300 0.121 0.000 2.165 156 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 156 Y C 2.395 178.351 175.900 0.093 0.000 1.155 156 Y CA 1.247 59.400 58.100 0.089 0.000 1.164 156 Y CB -0.757 37.728 38.460 0.043 0.000 0.978 156 Y HN 0.342 nan 8.280 nan 0.000 0.513 157 N N -0.049 118.800 118.700 0.249 0.000 2.058 157 N HA -0.176 4.564 4.740 0.000 0.000 0.191 157 N C 1.744 177.333 175.510 0.133 0.000 1.037 157 N CA 1.146 54.290 53.050 0.155 0.000 0.848 157 N CB -0.383 38.169 38.487 0.108 0.000 1.021 157 N HN 0.101 nan 8.380 nan 0.000 0.422 158 I N 0.739 121.388 120.570 0.132 0.000 2.454 158 I HA -0.090 4.080 4.170 0.000 0.000 0.254 158 I C 1.578 177.751 176.117 0.093 0.000 1.156 158 I CA 0.907 62.264 61.300 0.095 0.000 1.433 158 I CB -0.334 37.712 38.000 0.077 0.000 1.082 158 I HN 0.341 nan 8.210 nan 0.000 0.432 159 I N -0.220 120.428 120.570 0.130 0.000 2.286 159 I HA -0.163 4.007 4.170 0.000 0.000 0.245 159 I C 2.491 178.657 176.117 0.083 0.000 1.104 159 I CA 1.257 62.627 61.300 0.116 0.000 1.397 159 I CB -0.992 37.116 38.000 0.180 0.000 1.072 159 I HN 0.301 nan 8.210 nan 0.000 0.417 160 G N 0.970 109.846 108.800 0.127 0.000 2.418 160 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 160 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 160 G C 1.747 176.746 174.900 0.165 0.000 1.158 160 G CA 0.290 45.503 45.100 0.187 0.000 0.771 160 G HN 0.269 nan 8.290 nan 0.000 0.545 161 R N -0.287 120.292 120.500 0.132 0.000 2.105 161 R HA -0.066 4.274 4.340 0.000 0.000 0.239 161 R C 2.460 178.839 176.300 0.132 0.000 1.135 161 R CA 1.291 57.471 56.100 0.134 0.000 0.967 161 R CB -0.679 29.659 30.300 0.063 0.000 0.861 161 R HN 0.443 nan 8.270 nan 0.000 0.442 162 L N 0.642 121.903 121.223 0.063 0.000 2.044 162 L HA -0.063 4.277 4.340 0.000 0.000 0.205 162 L C 2.009 178.858 176.870 -0.035 0.000 1.075 162 L CA 1.534 56.387 54.840 0.022 0.000 0.747 162 L CB -0.199 41.857 42.059 -0.004 0.000 0.903 162 L HN -0.041 nan 8.230 nan 0.000 0.435 163 I N -1.342 119.149 120.570 -0.131 0.000 2.333 163 I HA -0.165 4.005 4.170 0.000 0.000 0.246 163 I C 2.010 177.902 176.117 -0.374 0.000 1.106 163 I CA 1.422 62.514 61.300 -0.347 0.000 1.411 163 I CB -0.987 36.667 38.000 -0.575 0.000 1.082 163 I HN 0.258 nan 8.210 nan 0.000 0.420 164 Y N -1.122 119.243 120.300 0.107 0.000 2.347 164 Y HA -0.055 4.495 4.550 -0.000 0.000 0.274 164 Y C 2.792 178.853 175.900 0.269 0.000 1.124 164 Y CA 0.876 59.052 58.100 0.127 0.000 1.208 164 Y CB -0.818 37.623 38.460 -0.032 0.000 1.142 164 Y HN 0.044 nan 8.280 nan 0.000 0.506 165 H N 0.406 119.656 119.070 0.300 0.000 2.394 165 H HA -0.191 4.365 4.556 -0.000 0.000 0.297 165 H C 1.546 176.993 175.328 0.198 0.000 1.113 165 H CA 2.517 58.711 56.048 0.245 0.000 1.277 165 H CB -0.172 29.681 29.762 0.152 0.000 1.370 165 H HN 0.290 nan 8.280 nan 0.000 0.506 166 I N -1.902 118.777 120.570 0.182 0.000 2.962 166 I HA -0.095 4.075 4.170 0.000 0.000 0.246 166 I C 2.296 178.434 176.117 0.035 0.000 1.091 166 I CA 0.676 62.020 61.300 0.072 0.000 1.469 166 I CB -0.163 37.893 38.000 0.093 0.000 1.324 166 I HN 0.120 nan 8.210 nan 0.000 0.461 167 S N 0.439 116.164 115.700 0.042 0.000 2.368 167 S HA -0.227 4.243 4.470 0.000 0.000 0.225 167 S C 1.564 176.190 174.600 0.043 0.000 1.030 167 S CA 1.595 59.793 58.200 -0.002 0.000 0.999 167 S CB -0.399 62.762 63.200 -0.064 0.000 0.844 167 S HN 0.588 nan 8.310 nan 0.000 0.459 168 W N 2.348 123.622 121.300 -0.042 0.000 2.480 168 W HA 0.146 4.806 4.660 0.000 0.000 0.299 168 W C 2.259 178.786 176.519 0.014 0.000 1.187 168 W CA 0.878 58.222 57.345 -0.001 0.000 1.347 168 W CB -0.995 28.500 29.460 0.059 0.000 1.121 168 W HN 0.234 nan 8.180 nan 0.000 0.533 169 G N 1.578 110.397 108.800 0.032 0.000 2.505 169 G HA2 -0.321 3.639 3.960 0.000 0.000 0.220 169 G HA3 -0.321 3.639 3.960 0.000 0.000 0.220 169 G C 1.449 176.192 174.900 -0.260 0.000 1.145 169 G CA 1.354 46.325 45.100 -0.216 0.000 0.761 169 G HN 0.266 nan 8.290 nan 0.000 0.571 170 I N 0.457 120.925 120.570 -0.170 0.000 2.252 170 I HA -0.085 4.085 4.170 0.000 0.000 0.245 170 I C 2.790 178.806 176.117 -0.167 0.000 1.102 170 I CA 1.131 62.348 61.300 -0.139 0.000 1.385 170 I CB -0.608 37.339 38.000 -0.090 0.000 1.064 170 I HN 0.216 nan 8.210 nan 0.000 0.414 171 Q N -0.673 119.005 119.800 -0.204 0.000 2.119 171 Q HA -0.194 4.146 4.340 0.000 0.000 0.201 171 Q C 2.152 178.011 176.000 -0.234 0.000 0.972 171 Q CA 1.210 56.898 55.803 -0.191 0.000 0.847 171 Q CB -0.667 27.971 28.738 -0.167 0.000 0.903 171 Q HN 0.379 nan 8.270 nan 0.000 0.433 172 F N 2.051 121.624 119.950 -0.628 0.000 2.095 172 F HA -0.230 4.297 4.527 0.000 0.000 0.298 172 F C 2.291 177.873 175.800 -0.363 0.000 1.104 172 F CA 1.672 59.281 58.000 -0.650 0.000 1.232 172 F CB -0.093 38.176 39.000 -1.217 0.000 0.987 172 F HN 0.113 nan 8.300 nan 0.000 0.475 173 Q N -0.540 119.129 119.800 -0.218 0.000 2.124 173 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 173 Q C 2.127 178.013 176.000 -0.189 0.000 0.977 173 Q CA 1.512 57.199 55.803 -0.193 0.000 0.850 173 Q CB -0.233 28.433 28.738 -0.119 0.000 0.901 173 Q HN 0.313 nan 8.270 nan 0.000 0.429 174 I N 1.083 121.552 120.570 -0.167 0.000 2.264 174 I HA -0.267 3.903 4.170 0.000 0.000 0.248 174 I C 2.278 178.306 176.117 -0.148 0.000 1.111 174 I CA 1.534 62.754 61.300 -0.133 0.000 1.382 174 I CB -0.909 37.026 38.000 -0.108 0.000 1.060 174 I HN 0.312 nan 8.210 nan 0.000 0.418 175 E N 0.301 120.381 120.200 -0.200 0.000 2.107 175 E HA -0.274 4.076 4.350 0.000 0.000 0.191 175 E C 2.185 178.652 176.600 -0.222 0.000 0.982 175 E CA 0.952 57.233 56.400 -0.198 0.000 0.809 175 E CB -0.084 29.487 29.700 -0.215 0.000 0.756 175 E HN 0.580 nan 8.360 nan 0.000 0.459 176 Q N 0.470 120.089 119.800 -0.302 0.000 2.084 176 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 176 Q C 1.738 177.644 176.000 -0.158 0.000 0.978 176 Q CA 1.941 57.592 55.803 -0.254 0.000 0.844 176 Q CB -0.054 28.505 28.738 -0.297 0.000 0.898 176 Q HN 0.205 nan 8.270 nan 0.000 0.426 177 N N 0.379 118.995 118.700 -0.140 0.000 2.058 177 N HA -0.146 4.594 4.740 0.000 0.000 0.191 177 N C 1.571 177.032 175.510 -0.082 0.000 1.037 177 N CA 1.006 53.998 53.050 -0.096 0.000 0.848 177 N CB -0.465 37.971 38.487 -0.084 0.000 1.021 177 N HN 0.220 nan 8.380 nan 0.000 0.422 178 L N 2.065 123.237 121.223 -0.086 0.000 2.081 178 L HA -0.123 4.217 4.340 0.000 0.000 0.212 178 L C 2.297 179.128 176.870 -0.065 0.000 1.080 178 L CA 1.529 56.328 54.840 -0.068 0.000 0.754 178 L CB -1.120 40.897 42.059 -0.070 0.000 0.893 178 L HN 0.313 nan 8.230 nan 0.000 0.433 179 E N -0.270 119.881 120.200 -0.081 0.000 2.047 179 E HA -0.193 4.157 4.350 0.000 0.000 0.191 179 E C 2.349 178.914 176.600 -0.058 0.000 0.987 179 E CA 0.962 57.319 56.400 -0.071 0.000 0.799 179 E CB -0.125 29.520 29.700 -0.090 0.000 0.752 179 E HN 0.466 nan 8.360 nan 0.000 0.449 180 L N 0.598 121.783 121.223 -0.063 0.000 2.189 180 L HA -0.207 4.133 4.340 0.000 0.000 0.214 180 L C 2.559 179.405 176.870 -0.039 0.000 1.097 180 L CA 0.901 55.712 54.840 -0.049 0.000 0.764 180 L CB -0.268 41.761 42.059 -0.051 0.000 0.900 180 L HN 0.195 nan 8.230 nan 0.000 0.436 181 I N -1.195 119.351 120.570 -0.040 0.000 2.339 181 I HA -0.243 3.927 4.170 0.000 0.000 0.245 181 I C 2.597 178.697 176.117 -0.029 0.000 1.096 181 I CA 0.840 62.120 61.300 -0.032 0.000 1.408 181 I CB -0.139 37.842 38.000 -0.032 0.000 1.092 181 I HN 0.250 nan 8.210 nan 0.000 0.423 182 Q N 0.996 120.777 119.800 -0.032 0.000 2.170 182 Q HA -0.267 4.073 4.340 0.000 0.000 0.203 182 Q C 1.832 177.817 176.000 -0.025 0.000 0.976 182 Q CA 1.806 57.592 55.803 -0.027 0.000 0.858 182 Q CB -0.076 28.644 28.738 -0.030 0.000 0.907 182 Q HN 0.378 nan 8.270 nan 0.000 0.433 183 N N -0.314 118.369 118.700 -0.027 0.000 2.396 183 N HA -0.004 4.736 4.740 0.000 0.000 0.180 183 N C -0.568 174.930 175.510 -0.020 0.000 1.028 183 N CA 1.184 54.220 53.050 -0.024 0.000 0.893 183 N CB 0.428 38.899 38.487 -0.027 0.000 0.967 183 N HN 0.317 nan 8.380 nan 0.000 0.440 184 G N -0.959 107.829 108.800 -0.020 0.000 3.305 184 G HA2 -0.099 3.861 3.960 0.000 0.000 0.649 184 G HA3 -0.099 3.861 3.960 0.000 0.000 0.649 184 G C 0.481 175.371 174.900 -0.018 0.000 1.255 184 G CA -0.274 44.816 45.100 -0.017 0.000 1.137 184 G HN 0.435 nan 8.290 nan 0.000 0.535 185 V N 0.298 120.201 119.914 -0.017 0.000 2.809 185 V HA -0.032 4.088 4.120 0.000 0.000 0.256 185 V C 2.493 178.579 176.094 -0.014 0.000 1.080 185 V CA 2.247 64.537 62.300 -0.017 0.000 1.102 185 V CB -0.191 31.623 31.823 -0.016 0.000 0.705 185 V HN 0.905 nan 8.190 nan 0.000 0.475 186 E N 2.349 122.541 120.200 -0.012 0.000 2.204 186 E HA -0.264 4.086 4.350 0.000 0.000 0.194 186 E C 1.285 177.878 176.600 -0.011 0.000 0.989 186 E CA 1.886 58.280 56.400 -0.011 0.000 0.824 186 E CB -0.964 28.730 29.700 -0.009 0.000 0.756 186 E HN 0.779 nan 8.360 nan 0.000 0.477 187 N N 0.146 118.839 118.700 -0.012 0.000 2.434 187 N HA 0.103 4.843 4.740 0.000 0.000 0.196 187 N C -0.757 174.746 175.510 -0.012 0.000 1.183 187 N CA -0.122 52.921 53.050 -0.012 0.000 0.849 187 N CB 0.143 38.623 38.487 -0.013 0.000 0.992 187 N HN 0.003 nan 8.380 nan 0.000 0.460 188 L N 0.119 121.335 121.223 -0.013 0.000 2.346 188 L HA 0.328 4.668 4.340 0.000 0.000 0.276 188 L C 0.483 177.346 176.870 -0.011 0.000 1.006 188 L CA -0.628 54.205 54.840 -0.013 0.000 0.817 188 L CB 1.613 43.663 42.059 -0.015 0.000 1.272 188 L HN -0.050 nan 8.230 nan 0.000 0.421 189 S N 2.119 117.813 115.700 -0.010 0.000 2.598 189 S HA 0.042 4.512 4.470 0.000 0.000 0.256 189 S C 1.041 175.636 174.600 -0.008 0.000 1.350 189 S CA 0.602 58.797 58.200 -0.008 0.000 0.984 189 S CB 0.632 63.828 63.200 -0.007 0.000 0.930 189 S HN 0.688 nan 8.310 nan 0.000 0.577 190 Q N 0.484 120.280 119.800 -0.007 0.000 2.123 190 Q HA 0.028 4.368 4.340 0.000 0.000 0.199 190 Q C 1.783 177.779 176.000 -0.007 0.000 0.966 190 Q CA 1.657 57.456 55.803 -0.007 0.000 0.845 190 Q CB -0.486 28.248 28.738 -0.006 0.000 0.907 190 Q HN 0.754 nan 8.270 nan 0.000 0.439 191 E N 1.277 121.474 120.200 -0.006 0.000 2.028 191 E HA -0.155 4.195 4.350 0.000 0.000 0.191 191 E C 1.888 178.483 176.600 -0.008 0.000 0.988 191 E CA 1.589 57.986 56.400 -0.006 0.000 0.799 191 E CB -0.026 29.671 29.700 -0.005 0.000 0.755 191 E HN 0.561 nan 8.360 nan 0.000 0.447 192 E N -0.193 120.001 120.200 -0.009 0.000 2.058 192 E HA -0.194 4.156 4.350 0.000 0.000 0.194 192 E C 2.251 178.843 176.600 -0.014 0.000 0.997 192 E CA 1.258 57.651 56.400 -0.012 0.000 0.801 192 E CB -0.272 29.421 29.700 -0.013 0.000 0.746 192 E HN 0.055 nan 8.360 nan 0.000 0.450 193 S N 0.547 116.239 115.700 -0.013 0.000 2.374 193 S HA -0.174 4.296 4.470 0.000 0.000 0.227 193 S C 1.792 176.384 174.600 -0.013 0.000 1.037 193 S CA 1.223 59.414 58.200 -0.014 0.000 1.024 193 S CB -0.046 63.147 63.200 -0.012 0.000 0.861 193 S HN 0.199 nan 8.310 nan 0.000 0.456 194 K N 0.627 121.021 120.400 -0.011 0.000 2.001 194 K HA 0.011 4.331 4.320 0.000 0.000 0.208 194 K C 2.457 179.051 176.600 -0.011 0.000 1.048 194 K CA 1.437 57.718 56.287 -0.010 0.000 0.932 194 K CB -0.550 31.946 32.500 -0.008 0.000 0.715 194 K HN 0.188 nan 8.250 nan 0.000 0.437 195 S N 1.967 117.660 115.700 -0.011 0.000 2.370 195 S HA -0.136 4.334 4.470 0.000 0.000 0.226 195 S C 1.884 176.474 174.600 -0.017 0.000 1.033 195 S CA 0.935 59.128 58.200 -0.012 0.000 1.011 195 S CB -0.336 62.857 63.200 -0.011 0.000 0.852 195 S HN 0.247 nan 8.310 nan 0.000 0.457 196 L N 0.827 122.038 121.223 -0.020 0.000 1.990 196 L HA -0.162 4.178 4.340 0.000 0.000 0.213 196 L C 2.369 179.224 176.870 -0.024 0.000 1.072 196 L CA 1.687 56.512 54.840 -0.025 0.000 0.755 196 L CB -0.545 41.498 42.059 -0.027 0.000 0.889 196 L HN 0.325 nan 8.230 nan 0.000 0.432 197 L N 0.127 121.338 121.223 -0.020 0.000 1.989 197 L HA -0.302 4.038 4.340 0.000 0.000 0.211 197 L C 2.693 179.553 176.870 -0.017 0.000 1.071 197 L CA 2.536 57.365 54.840 -0.018 0.000 0.749 197 L CB -0.562 41.489 42.059 -0.014 0.000 0.890 197 L HN 0.426 nan 8.230 nan 0.000 0.431 198 M N -1.806 117.785 119.600 -0.014 0.000 2.175 198 M HA -0.238 4.242 4.480 0.000 0.000 0.264 198 M C 2.244 178.535 176.300 -0.015 0.000 1.063 198 M CA 1.837 57.130 55.300 -0.012 0.000 1.119 198 M CB -0.446 32.148 32.600 -0.009 0.000 1.377 198 M HN 0.376 nan 8.290 nan 0.000 0.415 199 Q N 0.763 120.552 119.800 -0.018 0.000 2.050 199 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 199 Q C 2.080 178.063 176.000 -0.028 0.000 0.980 199 Q CA 2.173 57.962 55.803 -0.023 0.000 0.840 199 Q CB -0.215 28.507 28.738 -0.027 0.000 0.898 199 Q HN 0.700 nan 8.270 nan 0.000 0.424 200 I N 0.556 121.108 120.570 -0.030 0.000 2.163 200 I HA -0.340 3.830 4.170 0.000 0.000 0.243 200 I C 2.193 178.294 176.117 -0.026 0.000 1.085 200 I CA 1.437 62.718 61.300 -0.033 0.000 1.347 200 I CB -0.290 37.691 38.000 -0.031 0.000 1.044 200 I HN 0.167 nan 8.210 nan 0.000 0.408 201 K N 0.700 121.088 120.400 -0.020 0.000 2.103 201 K HA -0.138 4.182 4.320 0.000 0.000 0.207 201 K C 2.197 178.789 176.600 -0.014 0.000 1.048 201 K CA 1.838 58.116 56.287 -0.015 0.000 0.930 201 K CB -0.149 32.344 32.500 -0.011 0.000 0.716 201 K HN 0.333 nan 8.250 nan 0.000 0.444 202 S N 1.159 116.850 115.700 -0.015 0.000 2.383 202 S HA -0.122 4.348 4.470 0.000 0.000 0.227 202 S C 1.578 176.167 174.600 -0.018 0.000 1.026 202 S CA 1.252 59.444 58.200 -0.013 0.000 0.981 202 S CB -0.469 62.724 63.200 -0.011 0.000 0.818 202 S HN 0.367 nan 8.310 nan 0.000 0.472 203 N N 1.164 119.848 118.700 -0.026 0.000 2.120 203 N HA -0.020 4.720 4.740 0.000 0.000 0.188 203 N C 1.419 176.911 175.510 -0.029 0.000 1.024 203 N CA 0.997 54.026 53.050 -0.034 0.000 0.852 203 N CB -0.233 38.225 38.487 -0.048 0.000 1.003 203 N HN 0.154 nan 8.380 nan 0.000 0.424 204 L N 1.682 122.891 121.223 -0.024 0.000 2.201 204 L HA -0.070 4.270 4.340 0.000 0.000 0.212 204 L C 2.285 179.148 176.870 -0.012 0.000 1.105 204 L CA 1.348 56.178 54.840 -0.018 0.000 0.775 204 L CB -0.405 41.645 42.059 -0.015 0.000 0.913 204 L HN 0.179 nan 8.230 nan 0.000 0.440 205 E N -0.195 119.999 120.200 -0.011 0.000 2.015 205 E HA -0.205 4.145 4.350 0.000 0.000 0.191 205 E C 2.363 178.959 176.600 -0.006 0.000 0.991 205 E CA 1.222 57.618 56.400 -0.006 0.000 0.802 205 E CB -0.099 29.598 29.700 -0.005 0.000 0.759 205 E HN 0.409 nan 8.360 nan 0.000 0.447 206 I N 1.225 121.790 120.570 -0.009 0.000 2.113 206 I HA -0.357 3.813 4.170 0.000 0.000 0.242 206 I C 2.718 178.828 176.117 -0.012 0.000 1.064 206 I CA 1.401 62.696 61.300 -0.008 0.000 1.320 206 I CB -0.327 37.666 38.000 -0.012 0.000 1.028 206 I HN 0.149 nan 8.210 nan 0.000 0.406 207 K N 0.287 120.676 120.400 -0.019 0.000 2.189 207 K HA -0.328 3.992 4.320 0.000 0.000 0.207 207 K C 2.103 178.695 176.600 -0.014 0.000 1.046 207 K CA 2.015 58.289 56.287 -0.021 0.000 0.928 207 K CB -0.102 32.385 32.500 -0.023 0.000 0.720 207 K HN 0.399 nan 8.250 nan 0.000 0.458 208 Q N -0.207 119.589 119.800 -0.007 0.000 2.123 208 Q HA -0.067 4.273 4.340 0.000 0.000 0.196 208 Q C 1.961 177.960 176.000 -0.001 0.000 0.958 208 Q CA 0.601 56.402 55.803 -0.002 0.000 0.841 208 Q CB 0.190 28.928 28.738 0.001 0.000 0.915 208 Q HN 0.223 nan 8.270 nan 0.000 0.455 209 R N 0.311 120.811 120.500 -0.000 0.000 2.096 209 R HA -0.191 4.149 4.340 0.000 0.000 0.240 209 R C 2.364 178.665 176.300 0.001 0.000 1.139 209 R CA 1.265 57.367 56.100 0.003 0.000 0.952 209 R CB -0.812 29.492 30.300 0.005 0.000 0.854 209 R HN 0.283 nan 8.270 nan 0.000 0.436 210 L N 1.704 122.925 121.223 -0.003 0.000 2.017 210 L HA -0.156 4.184 4.340 0.000 0.000 0.208 210 L C 2.454 179.318 176.870 -0.010 0.000 1.073 210 L CA 1.840 56.675 54.840 -0.008 0.000 0.745 210 L CB -0.463 41.586 42.059 -0.017 0.000 0.894 210 L HN 0.035 nan 8.230 nan 0.000 0.432 211 K N -0.424 119.969 120.400 -0.011 0.000 2.020 211 K HA -0.298 4.022 4.320 0.000 0.000 0.212 211 K C 2.339 178.939 176.600 0.001 0.000 1.050 211 K CA 2.173 58.455 56.287 -0.008 0.000 0.929 211 K CB -0.175 32.323 32.500 -0.004 0.000 0.714 211 K HN 0.278 nan 8.250 nan 0.000 0.443 212 K N -0.218 120.184 120.400 0.003 0.000 2.097 212 K HA -0.103 4.217 4.320 0.000 0.000 0.206 212 K C 1.817 178.422 176.600 0.007 0.000 1.049 212 K CA 1.810 58.101 56.287 0.007 0.000 0.933 212 K CB 0.017 32.522 32.500 0.007 0.000 0.717 212 K HN 0.138 nan 8.250 nan 0.000 0.442 213 T N 1.736 116.293 114.554 0.005 0.000 2.701 213 T HA -0.105 4.245 4.350 0.000 0.000 0.263 213 T C 1.756 176.459 174.700 0.005 0.000 1.040 213 T CA 1.286 63.390 62.100 0.006 0.000 1.147 213 T CB -0.185 68.686 68.868 0.006 0.000 0.865 213 T HN 0.148 nan 8.240 nan 0.000 0.426 214 L N 1.136 122.359 121.223 0.001 0.000 2.081 214 L HA -0.178 4.162 4.340 0.000 0.000 0.212 214 L C 2.554 179.429 176.870 0.009 0.000 1.080 214 L CA 1.124 55.964 54.840 -0.001 0.000 0.754 214 L CB -0.705 41.349 42.059 -0.008 0.000 0.893 214 L HN 0.226 nan 8.230 nan 0.000 0.433 215 N N 0.060 118.767 118.700 0.012 0.000 2.120 215 N HA -0.226 4.514 4.740 0.000 0.000 0.188 215 N C 1.756 177.279 175.510 0.023 0.000 1.024 215 N CA 1.406 54.468 53.050 0.019 0.000 0.852 215 N CB -0.184 38.313 38.487 0.017 0.000 1.003 215 N HN 0.371 nan 8.380 nan 0.000 0.424 216 E N 0.033 120.244 120.200 0.018 0.000 2.110 216 E HA -0.087 4.263 4.350 0.000 0.000 0.193 216 E C 1.579 178.195 176.600 0.027 0.000 0.988 216 E CA 1.474 57.886 56.400 0.020 0.000 0.804 216 E CB -0.437 29.273 29.700 0.015 0.000 0.745 216 E HN 0.168 nan 8.360 nan 0.000 0.458 217 T N 0.834 115.403 114.554 0.024 0.000 2.737 217 T HA -0.049 4.301 4.350 0.000 0.000 0.265 217 T C 1.680 176.415 174.700 0.058 0.000 1.038 217 T CA 1.207 63.324 62.100 0.029 0.000 1.144 217 T CB -0.237 68.635 68.868 0.006 0.000 0.866 217 T HN 0.146 nan 8.240 nan 0.000 0.434 218 L N 0.332 121.588 121.223 0.055 0.000 2.131 218 L HA -0.118 4.222 4.340 0.000 0.000 0.210 218 L C 2.530 179.465 176.870 0.108 0.000 1.092 218 L CA 1.177 56.074 54.840 0.094 0.000 0.759 218 L CB -0.337 41.761 42.059 0.065 0.000 0.903 218 L HN 0.154 nan 8.230 nan 0.000 0.435 219 K N -0.323 120.115 120.400 0.064 0.000 2.057 219 K HA -0.074 4.246 4.320 0.000 0.000 0.206 219 K C 1.956 178.583 176.600 0.045 0.000 1.050 219 K CA 0.768 57.081 56.287 0.043 0.000 0.935 219 K CB -0.743 31.773 32.500 0.027 0.000 0.715 219 K HN 0.029 nan 8.250 nan 0.000 0.439 220 V N 0.327 120.277 119.914 0.059 0.000 2.343 220 V HA -0.253 3.867 4.120 0.000 0.000 0.247 220 V C 2.037 178.179 176.094 0.081 0.000 1.051 220 V CA 1.739 64.072 62.300 0.055 0.000 1.036 220 V CB -0.542 31.313 31.823 0.053 0.000 0.654 220 V HN 0.231 nan 8.190 nan 0.000 0.451 221 Y N 1.519 121.810 120.300 -0.015 0.000 2.145 221 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 221 Y C 2.327 178.217 175.900 -0.017 0.000 1.145 221 Y CA 2.044 60.133 58.100 -0.018 0.000 1.148 221 Y CB -0.677 37.770 38.460 -0.022 0.000 0.981 221 Y HN 0.354 nan 8.280 nan 0.000 0.507 222 N N -0.491 118.181 118.700 -0.047 0.000 2.043 222 N HA -0.298 4.442 4.740 0.000 0.000 0.193 222 N C 1.863 177.285 175.510 -0.146 0.000 1.037 222 N CA 1.229 54.199 53.050 -0.133 0.000 0.851 222 N CB -0.298 38.177 38.487 -0.020 0.000 1.027 222 N HN 0.318 nan 8.380 nan 0.000 0.422 223 Q N 1.593 121.346 119.800 -0.078 0.000 2.045 223 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 223 Q C 1.324 177.267 176.000 -0.094 0.000 0.991 223 Q CA 1.829 57.593 55.803 -0.066 0.000 0.851 223 Q CB -0.376 28.343 28.738 -0.032 0.000 0.911 223 Q HN 0.395 nan 8.270 nan 0.000 0.418 224 N N -1.402 117.230 118.700 -0.114 0.000 2.043 224 N HA -0.167 4.573 4.740 0.000 0.000 0.193 224 N C 1.663 177.069 175.510 -0.173 0.000 1.037 224 N CA 1.624 54.603 53.050 -0.119 0.000 0.851 224 N CB -0.264 38.165 38.487 -0.096 0.000 1.027 224 N HN 0.275 nan 8.380 nan 0.000 0.422 225 T N 0.986 115.355 114.554 -0.309 0.000 2.685 225 T HA -0.241 4.109 4.350 0.000 0.000 0.268 225 T C 1.864 176.461 174.700 -0.172 0.000 1.034 225 T CA 1.283 63.202 62.100 -0.302 0.000 1.149 225 T CB -0.242 68.359 68.868 -0.444 0.000 0.860 225 T HN 0.306 nan 8.240 nan 0.000 0.449 226 Q N 0.140 119.855 119.800 -0.142 0.000 2.020 226 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 226 Q C 2.050 178.009 176.000 -0.068 0.000 0.982 226 Q CA 1.590 57.339 55.803 -0.091 0.000 0.838 226 Q CB -0.055 28.640 28.738 -0.072 0.000 0.899 226 Q HN 0.456 nan 8.270 nan 0.000 0.423 227 D N 0.191 120.553 120.400 -0.064 0.000 2.104 227 D HA -0.176 4.464 4.640 0.000 0.000 0.194 227 D C 1.607 177.884 176.300 -0.039 0.000 0.994 227 D CA 0.951 54.926 54.000 -0.042 0.000 0.830 227 D CB -0.510 40.269 40.800 -0.036 0.000 0.959 227 D HN 0.211 nan 8.370 nan 0.000 0.452 228 N N 0.979 119.646 118.700 -0.055 0.000 2.166 228 N HA -0.165 4.575 4.740 0.000 0.000 0.186 228 N C 1.584 177.066 175.510 -0.047 0.000 1.019 228 N CA 0.854 53.875 53.050 -0.049 0.000 0.856 228 N CB -0.046 38.402 38.487 -0.064 0.000 0.993 228 N HN 0.294 nan 8.380 nan 0.000 0.426 229 E N 0.537 120.700 120.200 -0.061 0.000 2.051 229 E HA -0.190 4.160 4.350 0.000 0.000 0.192 229 E C 1.828 178.407 176.600 -0.035 0.000 0.991 229 E CA 0.884 57.247 56.400 -0.062 0.000 0.799 229 E CB -0.051 29.607 29.700 -0.070 0.000 0.748 229 E HN 0.296 nan 8.360 nan 0.000 0.449 230 K N 0.701 121.087 120.400 -0.023 0.000 2.009 230 K HA -0.195 4.125 4.320 0.000 0.000 0.210 230 K C 2.220 178.835 176.600 0.025 0.000 1.049 230 K CA 1.479 57.765 56.287 -0.002 0.000 0.929 230 K CB -0.258 32.239 32.500 -0.005 0.000 0.714 230 K HN 0.099 nan 8.250 nan 0.000 0.440 231 I N 1.105 121.689 120.570 0.024 0.000 2.179 231 I HA -0.308 3.862 4.170 0.000 0.000 0.242 231 I C 2.321 178.499 176.117 0.102 0.000 1.088 231 I CA 0.713 62.044 61.300 0.053 0.000 1.357 231 I CB -0.249 37.768 38.000 0.028 0.000 1.051 231 I HN 0.141 nan 8.210 nan 0.000 0.409 232 L N 0.602 121.867 121.223 0.069 0.000 2.017 232 L HA -0.184 4.156 4.340 0.000 0.000 0.208 232 L C 2.622 179.611 176.870 0.198 0.000 1.073 232 L CA 2.214 57.123 54.840 0.115 0.000 0.745 232 L CB -1.353 40.696 42.059 -0.018 0.000 0.894 232 L HN 0.253 nan 8.230 nan 0.000 0.432 233 A N -0.455 122.412 122.820 0.078 0.000 1.877 233 A HA -0.268 4.052 4.320 0.000 0.000 0.216 233 A C 2.246 179.944 177.584 0.190 0.000 1.186 233 A CA 1.732 53.825 52.037 0.094 0.000 0.620 233 A CB -0.694 18.319 19.000 0.022 0.000 0.822 233 A HN 0.568 nan 8.150 nan 0.000 0.443 234 E N -0.487 119.800 120.200 0.145 0.000 2.070 234 E HA -0.353 3.997 4.350 0.000 0.000 0.197 234 E C 1.816 178.526 176.600 0.184 0.000 1.004 234 E CA 2.046 58.523 56.400 0.128 0.000 0.805 234 E CB -0.617 29.138 29.700 0.093 0.000 0.744 234 E HN 0.787 nan 8.360 nan 0.000 0.451 235 H N -1.157 118.021 119.070 0.180 0.000 2.352 235 H HA -0.163 4.393 4.556 0.000 0.000 0.299 235 H C 1.615 177.108 175.328 0.276 0.000 1.097 235 H CA 2.294 58.492 56.048 0.250 0.000 1.311 235 H CB -0.329 29.580 29.762 0.245 0.000 1.377 235 H HN 0.252 nan 8.280 nan 0.000 0.504 236 F N 0.718 120.776 119.950 0.179 0.000 2.075 236 F HA -0.127 4.400 4.527 0.000 0.000 0.297 236 F C 2.310 178.127 175.800 0.029 0.000 1.113 236 F CA 1.882 59.989 58.000 0.179 0.000 1.218 236 F CB -0.712 38.444 39.000 0.259 0.000 0.984 236 F HN 0.276 nan 8.300 nan 0.000 0.472 237 N N -0.351 118.468 118.700 0.198 0.000 2.223 237 N HA -0.202 4.538 4.740 0.000 0.000 0.185 237 N C 1.818 177.274 175.510 -0.090 0.000 1.016 237 N CA 1.143 54.226 53.050 0.055 0.000 0.863 237 N CB -0.151 38.369 38.487 0.054 0.000 0.983 237 N HN 0.211 nan 8.380 nan 0.000 0.429 238 K N -0.156 120.141 120.400 -0.171 0.000 2.025 238 K HA -0.118 4.202 4.320 0.000 0.000 0.207 238 K C 1.003 177.227 176.600 -0.627 0.000 1.049 238 K CA 1.262 57.312 56.287 -0.396 0.000 0.933 238 K CB -0.006 32.210 32.500 -0.473 0.000 0.714 238 K HN 0.252 nan 8.250 nan 0.000 0.438 239 Y N -1.694 118.277 120.300 -0.548 0.000 2.503 239 Y HA 0.032 4.582 4.550 -0.000 0.000 0.277 239 Y C 1.028 176.483 175.900 -0.741 0.000 1.102 239 Y CA 0.253 57.915 58.100 -0.730 0.000 1.261 239 Y CB 0.381 38.186 38.460 -1.093 0.000 1.096 239 Y HN 0.042 nan 8.280 nan 0.000 0.546 240 Y N 0.344 120.549 120.300 -0.157 0.000 2.468 240 Y HA 0.143 4.693 4.550 -0.000 0.000 0.268 240 Y C 2.099 177.910 175.900 -0.148 0.000 1.177 240 Y CA -0.840 57.143 58.100 -0.194 0.000 1.265 240 Y CB -0.104 38.168 38.460 -0.313 0.000 1.103 240 Y HN -0.046 nan 8.280 nan 0.000 0.522 241 K N 0.888 121.257 120.400 -0.053 0.000 2.063 241 K HA -0.151 4.169 4.320 0.000 0.000 0.208 241 K C -0.064 176.491 176.600 -0.075 0.000 1.048 241 K CA 1.914 58.172 56.287 -0.047 0.000 0.928 241 K CB 0.042 32.500 32.500 -0.069 0.000 0.713 241 K HN 0.318 nan 8.250 nan 0.000 0.442 242 D N -3.242 117.096 120.400 -0.104 0.000 2.779 242 D HA 0.131 4.771 4.640 0.000 0.000 0.331 242 D C 0.695 176.903 176.300 -0.153 0.000 1.331 242 D CA -0.566 53.340 54.000 -0.157 0.000 0.866 242 D CB 0.027 40.793 40.800 -0.057 0.000 1.409 242 D HN -0.119 nan 8.370 nan 0.000 0.486 243 F N 0.748 120.708 119.950 0.017 0.000 2.171 243 F HA -0.125 4.402 4.527 0.000 0.000 0.300 243 F C 2.037 177.837 175.800 -0.000 0.000 1.090 243 F CA 1.042 59.051 58.000 0.014 0.000 1.293 243 F CB 0.153 39.159 39.000 0.010 0.000 1.013 243 F HN 0.221 nan 8.300 nan 0.000 0.486 244 D N -0.543 119.958 120.400 0.167 0.000 2.264 244 D HA -0.122 4.518 4.640 0.000 0.000 0.208 244 D C 2.135 178.446 176.300 0.019 0.000 0.966 244 D CA 1.847 55.894 54.000 0.078 0.000 0.864 244 D CB -0.686 40.144 40.800 0.050 0.000 0.933 244 D HN 0.365 nan 8.370 nan 0.000 0.499 245 T N -1.099 113.443 114.554 -0.019 0.000 3.118 245 T HA 0.078 4.428 4.350 0.000 0.000 0.260 245 T C 1.353 176.014 174.700 -0.064 0.000 1.139 245 T CA -0.120 61.922 62.100 -0.096 0.000 1.085 245 T CB -0.094 68.674 68.868 -0.168 0.000 0.934 245 T HN 0.008 nan 8.240 nan 0.000 0.518 246 L N 1.175 122.409 121.223 0.019 0.000 2.479 246 L HA 0.230 4.570 4.340 0.000 0.000 0.270 246 L C 1.024 177.950 176.870 0.093 0.000 1.236 246 L CA -0.449 54.432 54.840 0.067 0.000 0.823 246 L CB 0.291 42.407 42.059 0.094 0.000 1.098 246 L HN 0.105 nan 8.230 nan 0.000 0.500 247 K N 1.013 121.471 120.400 0.097 0.000 2.230 247 K HA 0.231 4.551 4.320 0.000 0.000 0.253 247 K C -2.088 174.524 176.600 0.020 0.000 1.008 247 K CA -1.339 54.994 56.287 0.076 0.000 0.910 247 K CB -0.055 32.453 32.500 0.012 0.000 0.994 247 K HN 0.323 nan 8.250 nan 0.000 0.495 248 P HA 0.003 nan 4.420 nan 0.000 0.272 248 P C -0.149 177.089 177.300 -0.104 0.000 1.223 248 P CA 0.051 63.143 63.100 -0.013 0.000 0.784 248 P CB 0.657 32.371 31.700 0.025 0.000 0.923 249 A N 1.173 123.864 122.820 -0.215 0.000 2.014 249 A HA 0.054 4.374 4.320 0.000 0.000 0.218 249 A C 0.467 177.544 177.584 -0.846 0.000 1.163 249 A CA 1.191 52.906 52.037 -0.536 0.000 0.652 249 A CB -0.721 17.865 19.000 -0.691 0.000 0.808 249 A HN 0.484 nan 8.150 nan 0.000 0.449 250 F N 0.000 119.959 119.950 0.014 0.000 2.286 250 F HA 0.000 4.527 4.527 0.000 0.000 0.279 250 F CA 0.000 58.007 58.000 0.011 0.000 1.383 250 F CB 0.000 39.005 39.000 0.009 0.000 1.145 250 F HN 0.000 nan 8.300 nan 0.000 0.574