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 3h51_1_B DATA FIRST_RESID 22 DATA SEQUENCE VXHYTDKAAL PADGEAREVA ALFDTWNAAL ATGNPHKVAD LYAPDGVLLP DATA SEQUENCE TVSNEVRASR EQIENYFEXF LTKKPKGVIN YRTVRLLDDD SAVDAGVYTF DATA SEQUENCE TLTDKNGKKS DVQARYTFVY EKRDGKWLII NHHSSAXPEV 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 22 V HA 0.000 nan 4.120 nan 0.000 0.244 22 V C 0.000 175.909 176.094 -0.308 0.000 1.182 22 V CA 0.000 62.189 62.300 -0.186 0.000 1.235 22 V CB 0.000 31.712 31.823 -0.185 0.000 1.184 25 Y N 0.980 121.353 120.300 0.121 0.000 2.345 25 Y HA 0.240 4.790 4.550 -0.000 0.000 0.331 25 Y C 1.341 177.297 175.900 0.093 0.000 0.959 25 Y CA -0.263 57.880 58.100 0.073 0.000 1.204 25 Y CB 1.733 40.221 38.460 0.047 0.000 1.135 25 Y HN 0.686 nan 8.280 nan 0.000 0.477 26 T N -2.875 111.779 114.554 0.167 0.000 2.971 26 T HA 0.201 4.551 4.350 -0.000 0.000 0.252 26 T C 0.220 174.985 174.700 0.108 0.000 1.022 26 T CA 0.037 62.205 62.100 0.115 0.000 0.980 26 T CB 0.284 69.191 68.868 0.065 0.000 1.044 26 T HN 0.308 nan 8.240 nan 0.000 0.501 27 D N 1.247 121.723 120.400 0.127 0.000 2.549 27 D HA 0.474 5.113 4.640 -0.000 0.000 0.270 27 D C -0.412 175.955 176.300 0.113 0.000 1.181 27 D CA -0.554 53.509 54.000 0.105 0.000 1.070 27 D CB 1.345 42.201 40.800 0.094 0.000 1.154 27 D HN 0.194 nan 8.370 nan 0.000 0.602 28 K N 0.217 120.669 120.400 0.087 0.000 2.274 28 K HA 0.604 4.923 4.320 -0.000 0.000 0.262 28 K C -0.817 175.820 176.600 0.061 0.000 0.961 28 K CA -0.732 55.600 56.287 0.076 0.000 0.833 28 K CB 2.053 34.592 32.500 0.065 0.000 1.102 28 K HN 0.341 nan 8.250 nan 0.000 0.436 29 A N 2.457 125.306 122.820 0.048 0.000 2.350 29 A HA 0.447 4.767 4.320 -0.000 0.000 0.293 29 A C 0.236 177.825 177.584 0.008 0.000 1.231 29 A CA -0.422 51.624 52.037 0.016 0.000 0.883 29 A CB 0.034 19.020 19.000 -0.023 0.000 1.133 29 A HN 0.811 nan 8.150 nan 0.000 0.533 30 A N 3.242 126.067 122.820 0.008 0.000 2.483 30 A HA 0.457 4.777 4.320 -0.000 0.000 0.238 30 A C 0.477 178.057 177.584 -0.007 0.000 1.070 30 A CA -0.241 51.800 52.037 0.007 0.000 0.770 30 A CB -0.069 18.935 19.000 0.008 0.000 1.008 30 A HN 0.875 nan 8.150 nan 0.000 0.497 31 L N 2.352 123.574 121.223 -0.001 0.000 2.483 31 L HA 0.147 4.487 4.340 -0.000 0.000 0.276 31 L C -1.701 175.157 176.870 -0.020 0.000 1.213 31 L CA -1.295 53.538 54.840 -0.012 0.000 0.843 31 L CB 0.153 42.209 42.059 -0.006 0.000 1.107 31 L HN 0.492 nan 8.230 nan 0.000 0.487 32 P HA -0.004 nan 4.420 nan 0.000 0.257 32 P C 0.313 177.602 177.300 -0.019 0.000 1.227 32 P CA 0.013 63.096 63.100 -0.028 0.000 0.981 32 P CB 0.680 32.358 31.700 -0.037 0.000 1.044 33 A N 2.441 125.254 122.820 -0.012 0.000 2.159 33 A HA -0.189 4.131 4.320 -0.000 0.000 0.222 33 A C 0.852 178.432 177.584 -0.008 0.000 1.163 33 A CA 1.561 53.593 52.037 -0.007 0.000 0.664 33 A CB -0.569 18.429 19.000 -0.003 0.000 0.803 33 A HN 0.449 nan 8.150 nan 0.000 0.470 34 D N -4.361 116.033 120.400 -0.010 0.000 2.661 34 D HA 0.522 5.161 4.640 -0.000 0.000 0.228 34 D C 0.050 176.344 176.300 -0.010 0.000 1.210 34 D CA 1.059 55.054 54.000 -0.008 0.000 0.826 34 D CB 1.602 42.399 40.800 -0.005 0.000 1.542 34 D HN 0.819 nan 8.370 nan 0.000 0.447 35 G N 0.368 109.164 108.800 -0.006 0.000 2.660 35 G HA2 0.178 4.137 3.960 -0.000 0.000 0.247 35 G HA3 0.178 4.137 3.960 -0.000 0.000 0.247 35 G C 0.501 175.397 174.900 -0.005 0.000 1.328 35 G CA 0.538 45.636 45.100 -0.004 0.000 0.884 35 G HN 0.658 nan 8.290 nan 0.000 0.531 36 E N -1.078 119.122 120.200 0.001 0.000 2.385 36 E HA 0.548 4.898 4.350 -0.000 0.000 0.194 36 E C 2.718 179.301 176.600 -0.028 0.000 1.013 36 E CA 1.915 58.321 56.400 0.009 0.000 0.866 36 E CB -0.248 29.475 29.700 0.039 0.000 0.832 36 E HN 2.150 nan 8.360 nan 0.000 0.500 37 A N 0.858 123.655 122.820 -0.037 0.000 1.972 37 A HA -0.123 4.196 4.320 -0.000 0.000 0.219 37 A C 2.263 179.797 177.584 -0.084 0.000 1.169 37 A CA 1.693 53.691 52.037 -0.066 0.000 0.635 37 A CB -0.371 18.598 19.000 -0.051 0.000 0.810 37 A HN 0.421 nan 8.150 nan 0.000 0.446 38 R N -0.403 120.060 120.500 -0.061 0.000 2.066 38 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 38 R C 1.736 177.980 176.300 -0.093 0.000 1.131 38 R CA 1.536 57.599 56.100 -0.062 0.000 0.955 38 R CB -0.174 30.104 30.300 -0.036 0.000 0.851 38 R HN 0.404 nan 8.270 nan 0.000 0.432 39 E N 0.219 120.365 120.200 -0.090 0.000 2.150 39 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 39 E C 2.064 178.475 176.600 -0.315 0.000 0.985 39 E CA 0.952 57.279 56.400 -0.122 0.000 0.814 39 E CB -0.159 29.534 29.700 -0.013 0.000 0.752 39 E HN 0.217 nan 8.360 nan 0.000 0.466 40 V N 1.563 121.241 119.914 -0.394 0.000 2.307 40 V HA -0.206 3.913 4.120 -0.000 0.000 0.245 40 V C 2.437 178.277 176.094 -0.423 0.000 1.045 40 V CA 1.750 63.674 62.300 -0.627 0.000 1.024 40 V CB -0.890 30.634 31.823 -0.497 0.000 0.651 40 V HN 0.246 nan 8.190 nan 0.000 0.449 41 A N 0.077 122.765 122.820 -0.221 0.000 1.940 41 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 41 A C 2.341 179.869 177.584 -0.094 0.000 1.176 41 A CA 2.077 54.042 52.037 -0.119 0.000 0.631 41 A CB -0.717 18.238 19.000 -0.075 0.000 0.814 41 A HN 0.596 nan 8.150 nan 0.000 0.446 42 A N -0.537 122.207 122.820 -0.126 0.000 2.067 42 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 42 A C 2.020 179.529 177.584 -0.125 0.000 1.158 42 A CA 1.085 53.072 52.037 -0.084 0.000 0.661 42 A CB -0.526 18.428 19.000 -0.077 0.000 0.801 42 A HN 0.482 nan 8.150 nan 0.000 0.452 43 L N -1.847 119.216 121.223 -0.266 0.000 2.127 43 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 43 L C 2.389 179.127 176.870 -0.221 0.000 1.089 43 L CA 1.565 56.200 54.840 -0.341 0.000 0.757 43 L CB -0.537 41.063 42.059 -0.765 0.000 0.899 43 L HN 0.558 nan 8.230 nan 0.000 0.434 44 F N 1.237 121.011 119.950 -0.293 0.000 2.171 44 F HA -0.249 4.277 4.527 -0.001 0.000 0.300 44 F C 2.137 177.950 175.800 0.022 0.000 1.090 44 F CA 1.659 59.524 58.000 -0.226 0.000 1.293 44 F CB -0.240 38.620 39.000 -0.235 0.000 1.013 44 F HN 0.131 nan 8.300 nan 0.000 0.486 45 D N -0.347 120.000 120.400 -0.088 0.000 2.144 45 D HA -0.151 4.488 4.640 -0.000 0.000 0.199 45 D C 2.277 178.484 176.300 -0.154 0.000 0.984 45 D CA 1.936 55.867 54.000 -0.114 0.000 0.834 45 D CB -0.658 40.144 40.800 0.003 0.000 0.955 45 D HN 0.304 nan 8.370 nan 0.000 0.465 46 T N -0.269 114.216 114.554 -0.115 0.000 2.857 46 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 46 T C 1.561 176.215 174.700 -0.076 0.000 1.048 46 T CA 0.722 62.773 62.100 -0.082 0.000 1.139 46 T CB -0.218 68.613 68.868 -0.061 0.000 0.874 46 T HN 0.309 nan 8.240 nan 0.000 0.455 47 W N 2.409 123.524 121.300 -0.309 0.000 2.379 47 W HA -0.089 4.571 4.660 -0.001 0.000 0.307 47 W C 2.168 178.518 176.519 -0.281 0.000 1.200 47 W CA 1.027 58.200 57.345 -0.285 0.000 1.297 47 W CB -0.531 28.722 29.460 -0.345 0.000 1.140 47 W HN 0.139 nan 8.180 nan 0.000 0.507 48 N N 0.610 119.133 118.700 -0.295 0.000 2.061 48 N HA -0.229 4.511 4.740 -0.000 0.000 0.193 48 N C 1.789 177.137 175.510 -0.270 0.000 1.030 48 N CA 2.715 55.552 53.050 -0.356 0.000 0.856 48 N CB -0.883 37.353 38.487 -0.418 0.000 1.023 48 N HN 0.198 nan 8.380 nan 0.000 0.424 49 A N 0.173 122.870 122.820 -0.206 0.000 1.940 49 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 49 A C 2.346 179.827 177.584 -0.171 0.000 1.176 49 A CA 2.004 53.953 52.037 -0.147 0.000 0.631 49 A CB -1.213 17.726 19.000 -0.102 0.000 0.814 49 A HN 0.439 nan 8.150 nan 0.000 0.446 50 A N -0.092 122.594 122.820 -0.224 0.000 1.940 50 A HA -0.074 4.245 4.320 -0.000 0.000 0.219 50 A C 2.145 179.555 177.584 -0.290 0.000 1.176 50 A CA 1.514 53.407 52.037 -0.239 0.000 0.631 50 A CB -0.627 18.213 19.000 -0.267 0.000 0.814 50 A HN 0.499 nan 8.150 nan 0.000 0.446 51 L N -0.870 120.110 121.223 -0.406 0.000 2.042 51 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 51 L C 2.998 179.753 176.870 -0.193 0.000 1.076 51 L CA 1.219 55.857 54.840 -0.336 0.000 0.749 51 L CB -0.637 41.212 42.059 -0.350 0.000 0.893 51 L HN 0.441 nan 8.230 nan 0.000 0.432 52 A N 0.022 122.746 122.820 -0.161 0.000 2.121 52 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 52 A C 2.358 179.889 177.584 -0.088 0.000 1.154 52 A CA 1.712 53.686 52.037 -0.104 0.000 0.679 52 A CB -0.795 18.157 19.000 -0.081 0.000 0.795 52 A HN 0.553 nan 8.150 nan 0.000 0.458 53 T N -3.798 110.698 114.554 -0.095 0.000 3.007 53 T HA 0.246 4.596 4.350 -0.000 0.000 0.270 53 T C 1.632 176.298 174.700 -0.057 0.000 1.107 53 T CA 1.275 63.334 62.100 -0.068 0.000 1.118 53 T CB -0.579 68.251 68.868 -0.063 0.000 0.889 53 T HN 1.644 nan 8.240 nan 0.000 0.506 54 G N 1.708 110.464 108.800 -0.072 0.000 2.175 54 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.265 54 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.265 54 G C -0.070 174.812 174.900 -0.031 0.000 0.979 54 G CA 0.134 45.200 45.100 -0.057 0.000 0.663 54 G HN 0.635 nan 8.290 nan 0.000 0.533 55 N N 0.681 119.363 118.700 -0.030 0.000 2.485 55 N HA 0.398 5.138 4.740 -0.000 0.000 0.243 55 N C -1.605 173.901 175.510 -0.008 0.000 0.987 55 N CA -1.548 51.511 53.050 0.015 0.000 0.940 55 N CB 1.807 40.315 38.487 0.035 0.000 1.122 55 N HN 0.021 nan 8.380 nan 0.000 0.509 56 P HA -0.114 nan 4.420 nan 0.000 0.220 56 P C 1.037 178.259 177.300 -0.130 0.000 1.148 56 P CA 1.244 64.301 63.100 -0.071 0.000 0.803 56 P CB 0.263 31.898 31.700 -0.108 0.000 0.782 57 H N -0.109 118.978 119.070 0.029 0.000 2.389 57 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 57 H C 1.783 177.123 175.328 0.020 0.000 1.081 57 H CA 1.169 57.237 56.048 0.035 0.000 1.345 57 H CB -0.190 29.590 29.762 0.029 0.000 1.393 57 H HN 0.243 nan 8.280 nan 0.000 0.520 58 K N 0.499 120.958 120.400 0.098 0.000 2.097 58 K HA -0.061 4.258 4.320 -0.000 0.000 0.205 58 K C 2.308 178.897 176.600 -0.018 0.000 1.050 58 K CA 0.964 57.269 56.287 0.030 0.000 0.938 58 K CB 0.072 32.567 32.500 -0.008 0.000 0.718 58 K HN 0.005 nan 8.250 nan 0.000 0.442 59 V N 1.433 121.279 119.914 -0.113 0.000 2.307 59 V HA -0.233 3.886 4.120 -0.000 0.000 0.245 59 V C 2.378 178.517 176.094 0.076 0.000 1.045 59 V CA 2.011 64.180 62.300 -0.218 0.000 1.024 59 V CB -0.700 30.712 31.823 -0.685 0.000 0.651 59 V HN 0.332 nan 8.190 nan 0.000 0.449 60 A N -0.123 122.745 122.820 0.081 0.000 1.940 60 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 60 A C 1.922 179.686 177.584 0.301 0.000 1.176 60 A CA 1.960 54.128 52.037 0.218 0.000 0.631 60 A CB -0.687 18.383 19.000 0.116 0.000 0.814 60 A HN 0.523 nan 8.150 nan 0.000 0.446 61 D N -0.063 120.458 120.400 0.203 0.000 2.271 61 D HA -0.124 4.516 4.640 -0.000 0.000 0.207 61 D C 1.547 177.962 176.300 0.192 0.000 0.983 61 D CA 0.937 55.041 54.000 0.174 0.000 0.878 61 D CB -0.216 40.653 40.800 0.115 0.000 0.920 61 D HN 0.522 nan 8.370 nan 0.000 0.479 62 L N -0.880 120.485 121.223 0.236 0.000 2.558 62 L HA 0.033 4.373 4.340 -0.000 0.000 0.225 62 L C 0.036 176.971 176.870 0.108 0.000 1.128 62 L CA 0.027 54.965 54.840 0.163 0.000 0.868 62 L CB -0.053 42.099 42.059 0.154 0.000 1.006 62 L HN -0.060 nan 8.230 nan 0.000 0.454 63 Y N 0.357 120.791 120.300 0.223 0.000 2.334 63 Y HA 0.523 5.073 4.550 -0.000 0.000 0.328 63 Y C 0.773 176.777 175.900 0.173 0.000 1.130 63 Y CA -1.244 56.990 58.100 0.224 0.000 1.163 63 Y CB 0.823 39.430 38.460 0.245 0.000 1.207 63 Y HN -0.094 nan 8.280 nan 0.000 0.471 64 A N 4.543 127.535 122.820 0.287 0.000 2.483 64 A HA 0.196 4.516 4.320 -0.000 0.000 0.238 64 A C -1.576 176.127 177.584 0.198 0.000 1.070 64 A CA -1.074 51.087 52.037 0.206 0.000 0.770 64 A CB -0.138 18.963 19.000 0.169 0.000 1.008 64 A HN 0.675 nan 8.150 nan 0.000 0.497 65 P HA -0.156 nan 4.420 nan 0.000 0.217 65 P C 0.368 177.734 177.300 0.109 0.000 1.148 65 P CA 1.759 64.931 63.100 0.120 0.000 0.828 65 P CB 0.033 31.788 31.700 0.092 0.000 0.783 66 D N -1.574 118.890 120.400 0.107 0.000 2.395 66 D HA 0.130 4.770 4.640 -0.000 0.000 0.226 66 D C 0.927 177.294 176.300 0.112 0.000 1.146 66 D CA -0.352 53.703 54.000 0.092 0.000 0.830 66 D CB -0.822 40.021 40.800 0.072 0.000 0.958 66 D HN -0.037 nan 8.370 nan 0.000 0.501 67 G N -0.288 108.609 108.800 0.162 0.000 2.606 67 G HA2 0.438 4.398 3.960 -0.000 0.000 0.252 67 G HA3 0.438 4.398 3.960 -0.000 0.000 0.252 67 G C -0.514 174.479 174.900 0.155 0.000 1.206 67 G CA -0.398 44.826 45.100 0.207 0.000 0.861 67 G HN 0.124 nan 8.290 nan 0.000 0.561 68 V N 1.190 121.196 119.914 0.154 0.000 2.525 68 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 68 V C -0.699 175.439 176.094 0.073 0.000 1.034 68 V CA -0.680 61.661 62.300 0.068 0.000 0.863 68 V CB 1.441 33.280 31.823 0.026 0.000 0.999 68 V HN 0.691 nan 8.190 nan 0.000 0.423 69 L N 6.734 127.940 121.223 -0.027 0.000 2.333 69 L HA 0.738 5.078 4.340 -0.000 0.000 0.280 69 L C -1.109 175.591 176.870 -0.283 0.000 1.004 69 L CA -0.131 54.638 54.840 -0.120 0.000 0.820 69 L CB 1.476 43.416 42.059 -0.198 0.000 1.247 69 L HN 0.565 nan 8.230 nan 0.000 0.416 70 L N 8.195 129.201 121.223 -0.362 0.000 2.356 70 L HA 0.587 4.927 4.340 -0.000 0.000 0.264 70 L C -2.210 174.375 176.870 -0.474 0.000 1.029 70 L CA -1.125 53.437 54.840 -0.463 0.000 0.897 70 L CB 0.917 42.562 42.059 -0.690 0.000 1.256 70 L HN 0.491 nan 8.230 nan 0.000 0.444 71 P HA 0.304 nan 4.420 nan 0.000 0.281 71 P C 0.369 177.472 177.300 -0.328 0.000 1.281 71 P CA -0.484 62.220 63.100 -0.661 0.000 0.811 71 P CB 1.191 32.022 31.700 -1.448 0.000 1.154 72 T N -0.056 114.376 114.554 -0.205 0.000 2.684 72 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 72 T C 1.373 176.109 174.700 0.060 0.000 1.036 72 T CA 2.262 64.376 62.100 0.023 0.000 1.148 72 T CB -0.698 68.256 68.868 0.144 0.000 0.863 72 T HN 0.470 nan 8.240 nan 0.000 0.436 73 V N -1.882 118.094 119.914 0.104 0.000 3.427 73 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 73 V C 0.298 176.461 176.094 0.114 0.000 1.412 73 V CA -0.432 61.947 62.300 0.131 0.000 1.086 73 V CB 0.397 32.321 31.823 0.169 0.000 0.964 73 V HN 0.230 nan 8.190 nan 0.000 0.439 74 S N 0.655 116.405 115.700 0.083 0.000 2.521 74 S HA 0.519 4.989 4.470 -0.000 0.000 0.295 74 S C 0.481 175.055 174.600 -0.044 0.000 1.098 74 S CA -0.500 57.726 58.200 0.043 0.000 0.999 74 S CB 1.676 64.939 63.200 0.104 0.000 1.034 74 S HN 0.343 nan 8.310 nan 0.000 0.483 75 N N 2.321 121.004 118.700 -0.029 0.000 2.396 75 N HA 0.010 4.750 4.740 -0.000 0.000 0.180 75 N C 0.078 175.546 175.510 -0.069 0.000 1.028 75 N CA 0.507 53.529 53.050 -0.046 0.000 0.893 75 N CB -0.044 38.428 38.487 -0.026 0.000 0.967 75 N HN 0.714 nan 8.380 nan 0.000 0.440 76 E N 0.754 120.913 120.200 -0.068 0.000 2.052 76 E HA 0.150 4.499 4.350 -0.000 0.000 0.283 76 E C -0.648 175.877 176.600 -0.125 0.000 1.071 76 E CA -0.298 56.057 56.400 -0.075 0.000 0.851 76 E CB 0.522 30.195 29.700 -0.046 0.000 1.066 76 E HN -0.151 nan 8.360 nan 0.000 0.396 77 V N 5.538 125.375 119.914 -0.129 0.000 2.673 77 V HA 0.046 4.166 4.120 -0.000 0.000 0.303 77 V C 0.353 176.367 176.094 -0.133 0.000 1.046 77 V CA 0.172 62.376 62.300 -0.160 0.000 1.126 77 V CB 0.592 32.334 31.823 -0.134 0.000 0.934 77 V HN 0.593 nan 8.190 nan 0.000 0.487 78 R N 4.120 124.525 120.500 -0.160 0.000 2.310 78 R HA 0.648 4.988 4.340 -0.000 0.000 0.324 78 R C 0.095 176.349 176.300 -0.077 0.000 0.955 78 R CA -0.414 55.613 56.100 -0.121 0.000 0.830 78 R CB 1.175 31.377 30.300 -0.163 0.000 1.154 78 R HN 0.759 nan 8.270 nan 0.000 0.458 79 A N 0.951 123.747 122.820 -0.040 0.000 2.616 79 A HA 0.262 4.582 4.320 -0.000 0.000 0.294 79 A C -0.127 177.464 177.584 0.012 0.000 1.091 79 A CA -0.223 51.809 52.037 -0.008 0.000 0.971 79 A CB 0.253 19.247 19.000 -0.010 0.000 1.222 79 A HN 0.652 nan 8.150 nan 0.000 0.521 80 S N -1.686 114.020 115.700 0.010 0.000 2.579 80 S HA 0.530 5.000 4.470 -0.000 0.000 0.272 80 S C 0.563 175.182 174.600 0.032 0.000 1.141 80 S CA -0.398 57.819 58.200 0.028 0.000 0.843 80 S CB 1.446 64.660 63.200 0.024 0.000 1.122 80 S HN 0.333 nan 8.310 nan 0.000 0.468 81 R N 0.819 121.352 120.500 0.055 0.000 2.096 81 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 81 R C 2.223 178.553 176.300 0.050 0.000 1.139 81 R CA 2.375 58.515 56.100 0.066 0.000 0.952 81 R CB -0.806 29.549 30.300 0.091 0.000 0.854 81 R HN 0.768 nan 8.270 nan 0.000 0.436 82 E N 0.425 120.653 120.200 0.046 0.000 2.049 82 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 82 E C 1.947 178.560 176.600 0.022 0.000 1.007 82 E CA 2.119 58.541 56.400 0.038 0.000 0.809 82 E CB -0.251 29.471 29.700 0.036 0.000 0.749 82 E HN 0.692 nan 8.360 nan 0.000 0.450 83 Q N -0.712 119.095 119.800 0.012 0.000 2.084 83 Q HA -0.034 4.305 4.340 -0.000 0.000 0.202 83 Q C 2.508 178.505 176.000 -0.005 0.000 0.978 83 Q CA 1.923 57.724 55.803 -0.003 0.000 0.844 83 Q CB -0.270 28.455 28.738 -0.021 0.000 0.898 83 Q HN 0.504 nan 8.270 nan 0.000 0.426 84 I N 0.664 121.227 120.570 -0.012 0.000 2.202 84 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 84 I C 2.075 178.275 176.117 0.138 0.000 1.091 84 I CA 1.224 62.520 61.300 -0.006 0.000 1.368 84 I CB -0.237 37.701 38.000 -0.104 0.000 1.058 84 I HN 0.243 nan 8.210 nan 0.000 0.410 85 E N 0.713 120.965 120.200 0.086 0.000 2.058 85 E HA -0.278 4.071 4.350 -0.000 0.000 0.194 85 E C 1.975 178.600 176.600 0.041 0.000 0.997 85 E CA 1.353 57.780 56.400 0.045 0.000 0.801 85 E CB -0.310 29.334 29.700 -0.094 0.000 0.746 85 E HN 0.442 nan 8.360 nan 0.000 0.450 86 N N 0.404 119.118 118.700 0.024 0.000 2.104 86 N HA -0.231 4.509 4.740 -0.000 0.000 0.190 86 N C 1.869 177.379 175.510 0.000 0.000 1.024 86 N CA 1.295 54.350 53.050 0.009 0.000 0.853 86 N CB -0.198 38.295 38.487 0.010 0.000 1.008 86 N HN 0.219 nan 8.380 nan 0.000 0.424 87 Y N 0.357 120.571 120.300 -0.143 0.000 2.145 87 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 87 Y C 1.876 177.622 175.900 -0.257 0.000 1.145 87 Y CA 1.704 59.643 58.100 -0.269 0.000 1.148 87 Y CB -0.651 37.522 38.460 -0.478 0.000 0.981 87 Y HN -0.039 nan 8.280 nan 0.000 0.507 88 F N 0.841 120.799 119.950 0.013 0.000 2.259 88 F HA -0.016 4.511 4.527 0.000 0.000 0.298 88 F C 1.708 177.462 175.800 -0.076 0.000 1.088 88 F CA 1.126 59.121 58.000 -0.007 0.000 1.358 88 F CB -0.830 38.212 39.000 0.070 0.000 1.040 88 F HN 0.074 nan 8.300 nan 0.000 0.505 92 L N 1.130 122.283 121.223 -0.116 0.000 2.376 92 L HA -0.059 4.281 4.340 -0.000 0.000 0.219 92 L C 2.213 178.972 176.870 -0.186 0.000 1.133 92 L CA 1.681 56.431 54.840 -0.151 0.000 0.816 92 L CB -0.789 41.257 42.059 -0.022 0.000 0.933 92 L HN 0.464 nan 8.230 nan 0.000 0.449 93 T N -3.283 111.167 114.554 -0.174 0.000 2.962 93 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 93 T C 1.556 176.151 174.700 -0.175 0.000 1.088 93 T CA 0.754 62.769 62.100 -0.141 0.000 1.127 93 T CB -0.199 68.602 68.868 -0.111 0.000 0.883 93 T HN 0.288 nan 8.240 nan 0.000 0.493 94 K N 1.165 121.401 120.400 -0.273 0.000 2.505 94 K HA 0.183 4.503 4.320 -0.000 0.000 0.192 94 K C 0.150 176.593 176.600 -0.262 0.000 1.025 94 K CA -0.132 55.984 56.287 -0.284 0.000 1.086 94 K CB -0.081 32.175 32.500 -0.407 0.000 0.840 94 K HN 0.345 nan 8.250 nan 0.000 0.514 95 K N 0.938 121.199 120.400 -0.231 0.000 3.156 95 K HA -0.140 4.180 4.320 -0.000 0.000 0.266 95 K C -2.623 173.874 176.600 -0.172 0.000 0.966 95 K CA 0.060 56.247 56.287 -0.167 0.000 0.719 95 K CB -1.359 31.078 32.500 -0.105 0.000 1.333 95 K HN 0.274 nan 8.250 nan 0.000 0.468 96 P HA 0.062 nan 4.420 nan 0.000 0.271 96 P C -0.667 176.636 177.300 0.006 0.000 1.216 96 P CA 0.216 63.190 63.100 -0.209 0.000 0.776 96 P CB 0.864 32.246 31.700 -0.529 0.000 0.881 97 K N 1.718 122.209 120.400 0.152 0.000 2.471 97 K HA 0.579 4.898 4.320 -0.000 0.000 0.252 97 K C 0.110 176.908 176.600 0.330 0.000 0.938 97 K CA -0.549 55.848 56.287 0.183 0.000 0.796 97 K CB 2.692 35.256 32.500 0.106 0.000 1.161 97 K HN 0.609 nan 8.250 nan 0.000 0.425 98 G N 0.616 109.637 108.800 0.367 0.000 2.400 98 G HA2 0.617 4.577 3.960 -0.000 0.000 0.333 98 G HA3 0.617 4.577 3.960 -0.000 0.000 0.333 98 G C -1.071 174.022 174.900 0.322 0.000 1.143 98 G CA -0.550 44.734 45.100 0.305 0.000 0.914 98 G HN 0.226 nan 8.290 nan 0.000 0.480 99 V N 3.079 123.079 119.914 0.144 0.000 2.623 99 V HA 0.263 4.383 4.120 -0.000 0.000 0.304 99 V C -0.569 175.538 176.094 0.022 0.000 1.054 99 V CA -0.883 61.496 62.300 0.132 0.000 0.882 99 V CB 1.746 33.632 31.823 0.106 0.000 1.002 99 V HN 0.598 nan 8.190 nan 0.000 0.424 100 I N 4.086 124.619 120.570 -0.062 0.000 2.452 100 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 100 I C 1.050 177.185 176.117 0.030 0.000 1.079 100 I CA 0.505 61.740 61.300 -0.108 0.000 1.387 100 I CB 0.401 38.265 38.000 -0.226 0.000 1.404 100 I HN 0.704 nan 8.210 nan 0.000 0.522 101 N N 4.830 123.587 118.700 0.094 0.000 2.402 101 N HA -0.010 4.730 4.740 -0.000 0.000 0.174 101 N C -0.472 175.157 175.510 0.199 0.000 1.027 101 N CA 0.359 53.499 53.050 0.150 0.000 0.891 101 N CB 0.306 38.912 38.487 0.198 0.000 1.016 101 N HN 0.614 nan 8.380 nan 0.000 0.439 102 Y N 0.645 120.928 120.300 -0.029 0.000 2.399 102 Y HA 0.439 4.989 4.550 -0.000 0.000 0.327 102 Y C -1.525 174.310 175.900 -0.107 0.000 1.111 102 Y CA -1.119 56.931 58.100 -0.082 0.000 1.047 102 Y CB 1.191 39.505 38.460 -0.243 0.000 1.259 102 Y HN -0.273 nan 8.280 nan 0.000 0.434 103 R N 3.663 123.790 120.500 -0.622 0.000 2.628 103 R HA 0.681 5.020 4.340 -0.000 0.000 0.288 103 R C -1.532 174.415 176.300 -0.588 0.000 0.980 103 R CA -0.497 55.336 56.100 -0.445 0.000 0.891 103 R CB 1.780 31.966 30.300 -0.189 0.000 1.188 103 R HN 0.828 nan 8.270 nan 0.000 0.450 104 T N -0.021 114.291 114.554 -0.404 0.000 2.824 104 T HA 0.548 4.897 4.350 -0.000 0.000 0.282 104 T C -0.646 173.958 174.700 -0.160 0.000 0.993 104 T CA -0.682 61.257 62.100 -0.268 0.000 0.967 104 T CB 1.739 70.481 68.868 -0.210 0.000 0.960 104 T HN 0.181 nan 8.240 nan 0.000 0.441 105 V N 3.882 123.727 119.914 -0.115 0.000 2.495 105 V HA 0.686 4.806 4.120 -0.000 0.000 0.298 105 V C -0.375 175.684 176.094 -0.058 0.000 1.031 105 V CA -0.957 61.298 62.300 -0.074 0.000 0.871 105 V CB 1.645 33.425 31.823 -0.071 0.000 0.988 105 V HN 0.822 nan 8.190 nan 0.000 0.432 106 R N 4.831 125.307 120.500 -0.040 0.000 2.451 106 R HA 0.561 4.901 4.340 -0.000 0.000 0.307 106 R C -1.215 175.085 176.300 -0.000 0.000 0.965 106 R CA -0.581 55.505 56.100 -0.023 0.000 0.865 106 R CB 1.899 32.184 30.300 -0.025 0.000 1.174 106 R HN 0.605 nan 8.270 nan 0.000 0.455 107 L N 4.796 126.025 121.223 0.011 0.000 2.276 107 L HA 0.323 4.663 4.340 -0.000 0.000 0.286 107 L C 1.488 178.390 176.870 0.054 0.000 1.061 107 L CA -0.296 54.570 54.840 0.043 0.000 0.807 107 L CB 0.807 42.893 42.059 0.045 0.000 1.177 107 L HN 0.463 nan 8.230 nan 0.000 0.429 108 L N 1.866 123.137 121.223 0.080 0.000 2.121 108 L HA 0.116 4.456 4.340 -0.000 0.000 0.200 108 L C 0.747 177.660 176.870 0.070 0.000 1.077 108 L CA 0.767 55.648 54.840 0.068 0.000 0.766 108 L CB -0.080 42.023 42.059 0.075 0.000 0.931 108 L HN 0.755 nan 8.230 nan 0.000 0.452 109 D N -1.928 118.530 120.400 0.096 0.000 2.801 109 D HA 0.137 4.776 4.640 -0.000 0.000 0.277 109 D C 0.467 176.833 176.300 0.111 0.000 1.125 109 D CA 0.300 54.348 54.000 0.080 0.000 1.102 109 D CB 0.743 41.578 40.800 0.057 0.000 1.400 109 D HN -0.049 nan 8.370 nan 0.000 0.601 110 D N -0.346 120.099 120.400 0.074 0.000 2.228 110 D HA -0.172 4.468 4.640 -0.000 0.000 0.203 110 D C 0.830 177.169 176.300 0.066 0.000 0.988 110 D CA 1.610 55.651 54.000 0.069 0.000 0.864 110 D CB -0.430 40.376 40.800 0.011 0.000 0.928 110 D HN 0.366 nan 8.370 nan 0.000 0.469 111 D N -1.220 119.206 120.400 0.043 0.000 2.513 111 D HA 0.226 4.866 4.640 -0.000 0.000 0.222 111 D C -0.143 176.243 176.300 0.143 0.000 1.210 111 D CA 0.676 54.625 54.000 -0.085 0.000 0.825 111 D CB 0.859 41.585 40.800 -0.124 0.000 1.037 111 D HN 0.526 nan 8.370 nan 0.000 0.506 112 S N -0.524 115.372 115.700 0.327 0.000 2.556 112 S HA 0.883 5.353 4.470 -0.000 0.000 0.271 112 S C -0.886 173.915 174.600 0.335 0.000 1.135 112 S CA -0.814 57.632 58.200 0.410 0.000 0.858 112 S CB 2.968 66.301 63.200 0.221 0.000 1.114 112 S HN 0.068 nan 8.310 nan 0.000 0.468 113 A N 0.962 123.941 122.820 0.266 0.000 2.612 113 A HA 0.787 5.106 4.320 -0.000 0.000 0.293 113 A C -1.599 176.045 177.584 0.099 0.000 1.075 113 A CA -0.789 51.317 52.037 0.114 0.000 0.680 113 A CB 1.394 20.366 19.000 -0.047 0.000 1.279 113 A HN 1.406 nan 8.150 nan 0.000 0.411 114 V N 1.665 121.604 119.914 0.041 0.000 2.531 114 V HA 0.531 4.650 4.120 -0.000 0.000 0.301 114 V C -1.189 174.908 176.094 0.005 0.000 1.034 114 V CA -0.500 61.799 62.300 -0.001 0.000 0.865 114 V CB 1.759 33.562 31.823 -0.033 0.000 0.995 114 V HN 0.876 nan 8.190 nan 0.000 0.424 115 D N 3.581 124.010 120.400 0.047 0.000 2.381 115 D HA 0.744 5.384 4.640 -0.000 0.000 0.235 115 D C -0.444 175.870 176.300 0.023 0.000 1.068 115 D CA -0.011 54.049 54.000 0.100 0.000 0.832 115 D CB 1.862 42.831 40.800 0.282 0.000 1.101 115 D HN 0.836 nan 8.370 nan 0.000 0.515 116 A N 2.057 124.722 122.820 -0.257 0.000 2.515 116 A HA 0.922 5.241 4.320 -0.000 0.000 0.298 116 A C 0.125 177.191 177.584 -0.863 0.000 1.059 116 A CA 0.056 51.679 52.037 -0.691 0.000 0.698 116 A CB 1.874 20.626 19.000 -0.414 0.000 1.289 116 A HN 0.739 nan 8.150 nan 0.000 0.404 117 G N -0.914 107.084 108.800 -1.337 0.000 2.600 117 G HA2 0.524 4.484 3.960 -0.000 0.000 0.103 117 G HA3 0.524 4.484 3.960 -0.000 0.000 0.103 117 G C -1.636 172.893 174.900 -0.618 0.000 1.090 117 G CA 0.392 45.089 45.100 -0.670 0.000 1.090 117 G HN 1.535 nan 8.290 nan 0.000 0.500 118 V N 1.640 121.430 119.914 -0.207 0.000 2.709 118 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 118 V C -1.082 175.111 176.094 0.165 0.000 1.062 118 V CA -0.662 61.571 62.300 -0.112 0.000 0.901 118 V CB 1.451 33.027 31.823 -0.412 0.000 1.003 118 V HN 1.173 nan 8.190 nan 0.000 0.425 119 Y N 0.938 121.283 120.300 0.075 0.000 2.644 119 Y HA 0.885 5.434 4.550 -0.001 0.000 0.338 119 Y C -0.595 175.235 175.900 -0.117 0.000 1.119 119 Y CA -2.405 55.638 58.100 -0.096 0.000 1.060 119 Y CB 1.336 39.577 38.460 -0.364 0.000 1.294 119 Y HN 0.427 nan 8.280 nan 0.000 0.472 120 T N 2.817 117.362 114.554 -0.015 0.000 2.841 120 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 120 T C -1.368 173.242 174.700 -0.151 0.000 0.991 120 T CA -0.257 61.826 62.100 -0.028 0.000 0.966 120 T CB 0.358 69.275 68.868 0.081 0.000 0.962 120 T HN 0.359 nan 8.240 nan 0.000 0.438 121 F N 1.933 121.937 119.950 0.090 0.000 2.408 121 F HA 0.408 4.935 4.527 -0.000 0.000 0.344 121 F C 1.198 177.044 175.800 0.076 0.000 1.112 121 F CA -0.743 57.311 58.000 0.090 0.000 1.096 121 F CB 1.237 40.322 39.000 0.141 0.000 1.129 121 F HN 0.333 nan 8.300 nan 0.000 0.486 122 T N 5.598 120.304 114.554 0.253 0.000 2.733 122 T HA 0.575 4.925 4.350 -0.000 0.000 0.294 122 T C -0.138 174.616 174.700 0.089 0.000 0.956 122 T CA -0.413 61.773 62.100 0.142 0.000 0.987 122 T CB 0.130 69.056 68.868 0.097 0.000 0.920 122 T HN 0.282 nan 8.240 nan 0.000 0.470 123 L N 2.872 124.123 121.223 0.046 0.000 2.342 123 L HA 0.595 4.934 4.340 -0.000 0.000 0.271 123 L C 0.266 177.111 176.870 -0.041 0.000 1.008 123 L CA -0.938 53.877 54.840 -0.042 0.000 0.818 123 L CB 1.990 44.015 42.059 -0.056 0.000 1.296 123 L HN 0.495 nan 8.230 nan 0.000 0.427 124 T N 0.277 114.785 114.554 -0.076 0.000 2.792 124 T HA 0.322 4.672 4.350 -0.000 0.000 0.280 124 T C -0.540 174.121 174.700 -0.066 0.000 0.990 124 T CA -0.772 61.294 62.100 -0.057 0.000 0.960 124 T CB 1.384 70.218 68.868 -0.056 0.000 0.939 124 T HN 0.651 nan 8.240 nan 0.000 0.439 125 D N 1.628 122.001 120.400 -0.045 0.000 2.433 125 D HA 0.159 4.799 4.640 -0.000 0.000 0.255 125 D C 1.205 177.480 176.300 -0.042 0.000 1.226 125 D CA -0.892 53.081 54.000 -0.043 0.000 1.015 125 D CB 0.736 41.520 40.800 -0.027 0.000 1.091 125 D HN 0.492 nan 8.370 nan 0.000 0.527 126 K N -0.767 119.610 120.400 -0.038 0.000 2.360 126 K HA -0.060 4.259 4.320 -0.000 0.000 0.201 126 K C 0.500 177.084 176.600 -0.027 0.000 1.046 126 K CA 0.811 57.077 56.287 -0.035 0.000 0.945 126 K CB -0.360 32.121 32.500 -0.032 0.000 0.750 126 K HN 0.160 nan 8.250 nan 0.000 0.464 127 N N 0.463 119.150 118.700 -0.022 0.000 2.270 127 N HA 0.065 4.804 4.740 -0.000 0.000 0.198 127 N C 0.726 176.226 175.510 -0.017 0.000 1.117 127 N CA 0.816 53.856 53.050 -0.017 0.000 0.845 127 N CB 1.139 39.618 38.487 -0.012 0.000 0.980 127 N HN 0.530 nan 8.380 nan 0.000 0.486 128 G N 1.018 109.805 108.800 -0.021 0.000 2.179 128 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 128 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 128 G C 0.174 175.065 174.900 -0.015 0.000 0.977 128 G CA 0.098 45.187 45.100 -0.020 0.000 0.641 128 G HN 0.398 nan 8.290 nan 0.000 0.533 129 K N 1.022 121.414 120.400 -0.013 0.000 2.322 129 K HA 0.420 4.740 4.320 -0.000 0.000 0.283 129 K C 0.376 176.973 176.600 -0.006 0.000 1.042 129 K CA -0.294 55.989 56.287 -0.006 0.000 0.958 129 K CB 0.260 32.757 32.500 -0.004 0.000 0.984 129 K HN 0.231 nan 8.250 nan 0.000 0.473 130 K N 1.866 122.267 120.400 0.001 0.000 2.143 130 K HA 0.206 4.525 4.320 -0.000 0.000 0.272 130 K C -0.619 175.992 176.600 0.017 0.000 1.001 130 K CA -0.526 55.766 56.287 0.007 0.000 0.915 130 K CB 1.547 34.054 32.500 0.012 0.000 1.047 130 K HN 0.739 nan 8.250 nan 0.000 0.458 131 S N 0.845 116.561 115.700 0.027 0.000 2.618 131 S HA 0.454 4.924 4.470 -0.000 0.000 0.277 131 S C -1.374 173.266 174.600 0.068 0.000 1.138 131 S CA -1.143 57.083 58.200 0.042 0.000 0.844 131 S CB 1.803 65.027 63.200 0.041 0.000 1.127 131 S HN 0.376 nan 8.310 nan 0.000 0.474 132 D N 0.582 121.031 120.400 0.081 0.000 2.256 132 D HA 0.631 5.271 4.640 -0.000 0.000 0.246 132 D C -1.090 175.293 176.300 0.138 0.000 1.042 132 D CA -0.295 53.774 54.000 0.114 0.000 0.841 132 D CB 1.894 42.750 40.800 0.093 0.000 1.223 132 D HN 0.414 nan 8.370 nan 0.000 0.470 133 V N 2.836 122.871 119.914 0.201 0.000 2.407 133 V HA 0.276 4.396 4.120 -0.000 0.000 0.291 133 V C 0.009 176.255 176.094 0.255 0.000 1.018 133 V CA -0.816 61.624 62.300 0.233 0.000 0.842 133 V CB 1.531 33.527 31.823 0.287 0.000 0.996 133 V HN 0.415 nan 8.190 nan 0.000 0.426 134 Q N 3.056 122.984 119.800 0.213 0.000 2.259 134 Q HA 0.767 5.107 4.340 -0.000 0.000 0.246 134 Q C -0.440 175.714 176.000 0.256 0.000 0.920 134 Q CA -0.236 55.698 55.803 0.219 0.000 0.895 134 Q CB 1.688 30.549 28.738 0.205 0.000 1.220 134 Q HN 0.952 nan 8.270 nan 0.000 0.439 135 A N 2.962 125.964 122.820 0.303 0.000 2.594 135 A HA 0.692 5.012 4.320 -0.000 0.000 0.295 135 A C -1.503 176.211 177.584 0.216 0.000 1.071 135 A CA -0.917 51.312 52.037 0.320 0.000 0.685 135 A CB 1.449 20.756 19.000 0.512 0.000 1.285 135 A HN 0.794 nan 8.150 nan 0.000 0.405 136 R N -0.105 120.432 120.500 0.061 0.000 2.500 136 R HA 0.633 4.972 4.340 -0.000 0.000 0.275 136 R C -0.828 175.361 176.300 -0.185 0.000 1.051 136 R CA -0.062 55.955 56.100 -0.139 0.000 1.088 136 R CB 0.531 30.711 30.300 -0.201 0.000 1.063 136 R HN 0.777 nan 8.270 nan 0.000 0.511 137 Y N -2.962 117.030 120.300 -0.514 0.000 2.524 137 Y HA 0.689 5.238 4.550 -0.000 0.000 0.347 137 Y C -1.120 174.507 175.900 -0.454 0.000 1.005 137 Y CA -1.014 56.723 58.100 -0.605 0.000 1.025 137 Y CB 1.900 39.618 38.460 -1.237 0.000 1.275 137 Y HN 0.393 nan 8.280 nan 0.000 0.460 138 T N 4.535 118.894 114.554 -0.325 0.000 2.840 138 T HA 0.524 4.874 4.350 -0.000 0.000 0.287 138 T C -1.458 173.058 174.700 -0.306 0.000 0.991 138 T CA -0.415 61.517 62.100 -0.279 0.000 0.964 138 T CB 0.240 68.987 68.868 -0.202 0.000 0.954 138 T HN 0.478 nan 8.240 nan 0.000 0.438 139 F N 2.156 121.998 119.950 -0.179 0.000 2.427 139 F HA 0.572 5.099 4.527 0.000 0.000 0.346 139 F C 0.043 175.497 175.800 -0.577 0.000 1.120 139 F CA -0.983 56.715 58.000 -0.503 0.000 1.033 139 F CB 1.449 39.949 39.000 -0.834 0.000 1.126 139 F HN 0.184 nan 8.300 nan 0.000 0.462 140 V N 4.515 124.243 119.914 -0.310 0.000 2.384 140 V HA 0.378 4.498 4.120 -0.000 0.000 0.287 140 V C -0.829 175.111 176.094 -0.257 0.000 1.020 140 V CA -1.032 61.139 62.300 -0.215 0.000 0.850 140 V CB 0.828 32.619 31.823 -0.054 0.000 0.987 140 V HN 0.511 nan 8.190 nan 0.000 0.436 141 Y N 2.222 122.570 120.300 0.080 0.000 2.446 141 Y HA 0.683 5.233 4.550 0.000 0.000 0.338 141 Y C 0.215 176.314 175.900 0.331 0.000 1.055 141 Y CA -0.961 57.232 58.100 0.155 0.000 1.101 141 Y CB 1.737 40.204 38.460 0.011 0.000 1.221 141 Y HN 0.660 nan 8.280 nan 0.000 0.460 142 E N 1.909 122.436 120.200 0.545 0.000 2.256 142 E HA 0.344 4.693 4.350 -0.000 0.000 0.268 142 E C -1.579 175.162 176.600 0.235 0.000 0.877 142 E CA -1.113 55.509 56.400 0.370 0.000 0.757 142 E CB 1.363 31.179 29.700 0.193 0.000 1.183 142 E HN 0.555 nan 8.360 nan 0.000 0.418 143 K N 3.761 124.049 120.400 -0.187 0.000 2.285 143 K HA 0.290 4.610 4.320 -0.000 0.000 0.286 143 K C -0.828 175.615 176.600 -0.262 0.000 1.072 143 K CA -0.220 55.725 56.287 -0.569 0.000 0.913 143 K CB 0.646 32.389 32.500 -1.261 0.000 1.067 143 K HN 0.406 nan 8.250 nan 0.000 0.479 144 R N 3.624 124.026 120.500 -0.163 0.000 2.480 144 R HA 0.128 4.468 4.340 -0.000 0.000 0.306 144 R C -1.005 175.240 176.300 -0.092 0.000 0.958 144 R CA -0.867 55.179 56.100 -0.090 0.000 0.861 144 R CB 1.370 31.658 30.300 -0.019 0.000 1.171 144 R HN 0.809 nan 8.270 nan 0.000 0.445 145 D N 1.984 122.333 120.400 -0.085 0.000 2.686 145 D HA -0.196 4.444 4.640 -0.000 0.000 0.235 145 D C 0.953 177.198 176.300 -0.091 0.000 1.160 145 D CA 1.980 55.938 54.000 -0.070 0.000 0.645 145 D CB -0.839 39.938 40.800 -0.038 0.000 1.039 145 D HN 1.021 nan 8.370 nan 0.000 0.423 146 G N -1.468 107.244 108.800 -0.147 0.000 2.184 146 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.264 146 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.264 146 G C 0.313 175.093 174.900 -0.201 0.000 0.975 146 G CA 0.746 45.740 45.100 -0.176 0.000 0.642 146 G HN 0.687 nan 8.290 nan 0.000 0.536 147 K N -0.837 119.463 120.400 -0.166 0.000 2.244 147 K HA 0.514 4.833 4.320 -0.000 0.000 0.260 147 K C -0.513 176.036 176.600 -0.085 0.000 0.951 147 K CA -0.761 55.471 56.287 -0.092 0.000 0.826 147 K CB 1.254 33.748 32.500 -0.010 0.000 1.108 147 K HN 0.350 nan 8.250 nan 0.000 0.433 148 W N 2.548 123.829 121.300 -0.032 0.000 2.345 148 W HA 0.473 5.132 4.660 -0.001 0.000 0.308 148 W C 0.102 176.635 176.519 0.023 0.000 1.273 148 W CA -0.431 56.896 57.345 -0.029 0.000 1.243 148 W CB 0.442 29.808 29.460 -0.157 0.000 1.260 148 W HN 0.281 nan 8.180 nan 0.000 0.509 149 L N 4.610 126.046 121.223 0.356 0.000 2.354 149 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 149 L C -0.113 176.939 176.870 0.302 0.000 1.005 149 L CA -1.360 53.637 54.840 0.262 0.000 0.819 149 L CB 1.750 43.922 42.059 0.189 0.000 1.311 149 L HN 0.217 nan 8.230 nan 0.000 0.423 150 I N 2.360 123.030 120.570 0.168 0.000 2.396 150 I HA 0.020 4.190 4.170 -0.000 0.000 0.289 150 I C 0.772 176.973 176.117 0.140 0.000 1.056 150 I CA 0.220 61.551 61.300 0.052 0.000 1.365 150 I CB 1.339 39.174 38.000 -0.275 0.000 1.407 150 I HN 0.576 nan 8.210 nan 0.000 0.509 151 I N 5.351 125.992 120.570 0.118 0.000 3.081 151 I HA 0.109 4.278 4.170 -0.000 0.000 0.274 151 I C 0.455 176.649 176.117 0.128 0.000 1.178 151 I CA 0.776 62.156 61.300 0.134 0.000 1.460 151 I CB 0.162 38.229 38.000 0.113 0.000 1.137 151 I HN 0.660 nan 8.210 nan 0.000 0.443 152 N N -0.436 118.317 118.700 0.089 0.000 2.336 152 N HA 0.283 5.023 4.740 -0.000 0.000 0.290 152 N C -1.425 174.148 175.510 0.105 0.000 1.058 152 N CA -0.630 52.477 53.050 0.094 0.000 0.865 152 N CB 0.852 39.364 38.487 0.041 0.000 1.581 152 N HN 0.143 nan 8.380 nan 0.000 0.480 153 H N 1.999 121.079 119.070 0.016 0.000 2.906 153 H HA 0.241 4.797 4.556 -0.000 0.000 0.324 153 H C -1.552 173.723 175.328 -0.088 0.000 0.973 153 H CA -0.604 55.373 56.048 -0.118 0.000 1.321 153 H CB 0.726 30.530 29.762 0.071 0.000 1.535 153 H HN 0.648 nan 8.280 nan 0.000 0.518 154 H N 3.582 122.604 119.070 -0.079 0.000 2.505 154 H HA 0.349 4.905 4.556 -0.000 0.000 0.338 154 H C -1.325 173.902 175.328 -0.168 0.000 1.057 154 H CA -0.597 55.350 56.048 -0.168 0.000 1.202 154 H CB 1.528 31.214 29.762 -0.126 0.000 1.466 154 H HN 0.449 nan 8.280 nan 0.000 0.499 155 S N 3.539 119.299 115.700 0.099 0.000 2.614 155 S HA 0.486 4.956 4.470 -0.000 0.000 0.288 155 S C -1.492 173.217 174.600 0.180 0.000 1.137 155 S CA -0.555 57.724 58.200 0.133 0.000 0.992 155 S CB 0.869 64.146 63.200 0.128 0.000 1.026 155 S HN 0.752 nan 8.310 nan 0.000 0.486 156 S N 3.328 119.138 115.700 0.184 0.000 2.546 156 S HA 0.824 5.294 4.470 -0.000 0.000 0.272 156 S C 0.079 174.772 174.600 0.155 0.000 1.140 156 S CA -0.547 57.740 58.200 0.145 0.000 0.920 156 S CB 1.118 64.373 63.200 0.092 0.000 1.083 156 S HN 1.208 nan 8.310 nan 0.000 0.476 160 E N 1.817 122.035 120.200 0.029 0.000 2.081 160 E HA 0.484 4.834 4.350 -0.000 0.000 0.276 160 E C -0.017 176.630 176.600 0.078 0.000 0.950 160 E CA -0.613 55.803 56.400 0.027 0.000 0.776 160 E CB 2.171 31.860 29.700 -0.019 0.000 1.094 160 E HN 0.182 nan 8.360 nan 0.000 0.402 161 V N 0.000 119.962 119.914 0.080 0.000 2.409 161 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 161 V CA 0.000 62.361 62.300 0.102 0.000 1.235 161 V CB 0.000 31.878 31.823 0.093 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556