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 1q7s_1_B DATA FIRST_RESID 64 DATA SEQUENCE EYKMILVVRN DLKMGKGKVA AQCSHAAVSA YKQIQRRNPE MLKQWEYCGQ DATA SEQUENCE PKVVVKAPDE ETLIALLAHA KMLGLTVSLI QDAXXTQIAP GSQTVLGIGP DATA SEQUENCE GPADLIDKVT GHLKLY 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 64 E HA 0.000 nan 4.350 nan 0.000 0.291 64 E C 0.000 176.422 176.600 -0.296 0.000 1.382 64 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 64 E CB 0.000 29.730 29.700 0.050 0.000 0.812 65 Y N 1.611 121.988 120.300 0.128 0.000 2.442 65 Y HA 0.447 4.997 4.550 -0.000 0.000 0.344 65 Y C -0.284 175.780 175.900 0.274 0.000 0.976 65 Y CA -0.555 57.652 58.100 0.179 0.000 1.040 65 Y CB 1.929 40.544 38.460 0.259 0.000 1.228 65 Y HN -0.065 nan 8.280 nan 0.000 0.451 66 K N 1.811 122.402 120.400 0.319 0.000 2.578 66 K HA 0.707 5.027 4.320 -0.000 0.000 0.287 66 K C -1.881 174.776 176.600 0.095 0.000 1.010 66 K CA -1.086 55.391 56.287 0.316 0.000 0.889 66 K CB 2.761 35.380 32.500 0.199 0.000 1.514 66 K HN 0.667 nan 8.250 nan 0.000 0.424 67 M N 2.272 121.968 119.600 0.161 0.000 2.393 67 M HA 0.461 4.941 4.480 -0.000 0.000 0.316 67 M C -1.668 174.665 176.300 0.055 0.000 1.087 67 M CA -1.024 54.275 55.300 -0.003 0.000 0.937 67 M CB 1.451 34.049 32.600 -0.004 0.000 1.668 67 M HN 0.635 nan 8.290 nan 0.000 0.438 68 I N 5.641 126.211 120.570 0.001 0.000 2.441 68 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 68 I C -0.933 175.182 176.117 -0.003 0.000 0.994 68 I CA -0.695 60.610 61.300 0.007 0.000 1.144 68 I CB 1.700 39.692 38.000 -0.014 0.000 1.314 68 I HN 0.757 nan 8.210 nan 0.000 0.445 69 L N 6.189 127.414 121.223 0.002 0.000 2.316 69 L HA 0.468 4.807 4.340 -0.000 0.000 0.280 69 L C -0.453 176.395 176.870 -0.037 0.000 1.006 69 L CA -0.745 54.086 54.840 -0.016 0.000 0.836 69 L CB 1.751 43.803 42.059 -0.011 0.000 1.221 69 L HN 0.209 nan 8.230 nan 0.000 0.418 70 V N 4.553 124.441 119.914 -0.042 0.000 2.364 70 V HA 0.276 4.396 4.120 -0.000 0.000 0.272 70 V C 0.243 176.295 176.094 -0.070 0.000 1.036 70 V CA -0.612 61.660 62.300 -0.047 0.000 0.880 70 V CB 1.617 33.421 31.823 -0.031 0.000 0.991 70 V HN 0.388 nan 8.190 nan 0.000 0.460 71 V N 5.726 125.576 119.914 -0.107 0.000 2.407 71 V HA 0.370 4.490 4.120 -0.000 0.000 0.278 71 V C 0.610 176.660 176.094 -0.072 0.000 1.037 71 V CA -0.688 61.517 62.300 -0.158 0.000 0.900 71 V CB 1.332 32.910 31.823 -0.408 0.000 0.983 71 V HN 0.863 nan 8.190 nan 0.000 0.459 72 R N 3.399 123.869 120.500 -0.049 0.000 2.343 72 R HA 0.095 4.435 4.340 -0.000 0.000 0.326 72 R C 0.911 177.216 176.300 0.009 0.000 1.055 72 R CA -0.064 56.030 56.100 -0.010 0.000 0.961 72 R CB 0.065 30.361 30.300 -0.006 0.000 0.978 72 R HN 0.738 nan 8.270 nan 0.000 0.443 73 N N 2.012 120.736 118.700 0.040 0.000 2.409 73 N HA -0.135 4.605 4.740 -0.000 0.000 0.179 73 N C 0.337 175.881 175.510 0.057 0.000 1.032 73 N CA 1.001 54.096 53.050 0.075 0.000 0.898 73 N CB 0.263 38.806 38.487 0.093 0.000 0.971 73 N HN 0.661 nan 8.380 nan 0.000 0.441 74 D N -0.663 119.760 120.400 0.038 0.000 2.319 74 D HA -0.039 4.601 4.640 -0.000 0.000 0.230 74 D C 1.185 177.501 176.300 0.027 0.000 1.094 74 D CA 0.183 54.203 54.000 0.032 0.000 0.856 74 D CB -0.348 40.468 40.800 0.025 0.000 0.915 74 D HN 0.329 nan 8.370 nan 0.000 0.517 75 L N -0.471 120.769 121.223 0.029 0.000 2.590 75 L HA 0.174 4.514 4.340 -0.000 0.000 0.227 75 L C 0.604 177.492 176.870 0.030 0.000 1.099 75 L CA -0.305 54.549 54.840 0.024 0.000 0.872 75 L CB -0.194 41.875 42.059 0.016 0.000 1.088 75 L HN -0.131 nan 8.230 nan 0.000 0.479 76 K N 1.374 121.799 120.400 0.043 0.000 3.278 76 K HA -0.185 4.135 4.320 -0.000 0.000 0.270 76 K C -0.169 176.460 176.600 0.049 0.000 0.955 76 K CA 0.533 56.851 56.287 0.051 0.000 0.723 76 K CB -1.292 31.231 32.500 0.038 0.000 1.382 76 K HN 0.345 nan 8.250 nan 0.000 0.461 77 M N 0.352 119.983 119.600 0.051 0.000 2.243 77 M HA 0.113 4.593 4.480 -0.000 0.000 0.341 77 M C 1.419 177.757 176.300 0.063 0.000 1.130 77 M CA 0.255 55.580 55.300 0.042 0.000 1.162 77 M CB 0.562 33.174 32.600 0.020 0.000 1.497 77 M HN 0.319 nan 8.290 nan 0.000 0.456 78 G N 1.265 110.094 108.800 0.049 0.000 2.636 78 G HA2 0.101 4.061 3.960 -0.000 0.000 0.246 78 G HA3 0.101 4.061 3.960 -0.000 0.000 0.246 78 G C 0.730 175.674 174.900 0.074 0.000 1.216 78 G CA -0.645 44.488 45.100 0.055 0.000 0.854 78 G HN 0.961 nan 8.290 nan 0.000 0.572 79 K N 0.159 120.611 120.400 0.087 0.000 2.152 79 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 79 K C 2.232 178.871 176.600 0.066 0.000 1.048 79 K CA 1.402 57.757 56.287 0.114 0.000 0.933 79 K CB -0.341 32.217 32.500 0.096 0.000 0.721 79 K HN 0.448 nan 8.250 nan 0.000 0.447 80 G N 1.985 110.807 108.800 0.037 0.000 2.402 80 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 80 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 80 G C 1.533 176.433 174.900 -0.001 0.000 1.162 80 G CA 0.787 45.896 45.100 0.015 0.000 0.777 80 G HN 0.380 nan 8.290 nan 0.000 0.539 81 K N 0.090 120.494 120.400 0.006 0.000 2.057 81 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 81 K C 2.561 179.143 176.600 -0.029 0.000 1.050 81 K CA 1.090 57.374 56.287 -0.004 0.000 0.935 81 K CB -0.232 32.275 32.500 0.011 0.000 0.715 81 K HN 0.162 nan 8.250 nan 0.000 0.439 82 V N 1.477 121.373 119.914 -0.030 0.000 2.287 82 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 82 V C 2.456 178.491 176.094 -0.097 0.000 1.053 82 V CA 2.060 64.303 62.300 -0.095 0.000 1.027 82 V CB -0.746 30.986 31.823 -0.151 0.000 0.646 82 V HN 0.507 nan 8.190 nan 0.000 0.447 83 A N -0.139 122.651 122.820 -0.051 0.000 1.908 83 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 83 A C 2.413 179.935 177.584 -0.103 0.000 1.181 83 A CA 2.219 54.224 52.037 -0.052 0.000 0.627 83 A CB -0.767 18.221 19.000 -0.020 0.000 0.818 83 A HN 0.586 nan 8.150 nan 0.000 0.445 84 A N -1.236 121.508 122.820 -0.126 0.000 1.898 84 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 84 A C 2.129 179.485 177.584 -0.379 0.000 1.181 84 A CA 1.582 53.468 52.037 -0.252 0.000 0.620 84 A CB -0.446 18.440 19.000 -0.190 0.000 0.819 84 A HN 0.488 nan 8.150 nan 0.000 0.442 85 Q N -0.475 119.224 119.800 -0.168 0.000 2.084 85 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 85 Q C 2.402 178.373 176.000 -0.049 0.000 0.978 85 Q CA 1.637 57.416 55.803 -0.041 0.000 0.844 85 Q CB -1.032 27.705 28.738 -0.002 0.000 0.898 85 Q HN 0.723 nan 8.270 nan 0.000 0.426 86 C N 0.439 119.689 119.300 -0.084 0.000 2.425 86 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 86 C C 3.012 177.982 174.990 -0.034 0.000 1.280 86 C CA 0.910 59.895 59.018 -0.055 0.000 1.744 86 C CB -0.937 26.763 27.740 -0.066 0.000 1.989 86 C HN 0.487 nan 8.230 nan 0.000 0.491 87 S N -0.497 115.148 115.700 -0.091 0.000 2.368 87 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 87 S C 1.390 175.981 174.600 -0.015 0.000 1.030 87 S CA 1.438 59.591 58.200 -0.078 0.000 0.999 87 S CB -0.544 62.567 63.200 -0.148 0.000 0.844 87 S HN 0.752 nan 8.310 nan 0.000 0.459 88 H N 0.998 120.072 119.070 0.006 0.000 2.319 88 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 88 H C 2.461 177.798 175.328 0.015 0.000 1.092 88 H CA 1.052 57.105 56.048 0.009 0.000 1.302 88 H CB -0.181 29.582 29.762 0.001 0.000 1.373 88 H HN 0.438 nan 8.280 nan 0.000 0.497 89 A N 1.097 123.997 122.820 0.133 0.000 1.902 89 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 89 A C 2.536 180.161 177.584 0.068 0.000 1.181 89 A CA 1.499 53.581 52.037 0.074 0.000 0.623 89 A CB -0.972 18.050 19.000 0.037 0.000 0.818 89 A HN 0.483 nan 8.150 nan 0.000 0.443 90 A N -0.662 122.205 122.820 0.078 0.000 1.898 90 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 90 A C 2.229 179.903 177.584 0.149 0.000 1.181 90 A CA 1.726 53.831 52.037 0.112 0.000 0.620 90 A CB -0.905 18.175 19.000 0.134 0.000 0.819 90 A HN 0.381 nan 8.150 nan 0.000 0.442 91 V N -0.352 119.639 119.914 0.129 0.000 2.343 91 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 91 V C 2.835 179.030 176.094 0.168 0.000 1.051 91 V CA 2.308 64.695 62.300 0.145 0.000 1.036 91 V CB -0.751 31.136 31.823 0.107 0.000 0.654 91 V HN 0.682 nan 8.190 nan 0.000 0.451 92 S N -0.024 115.745 115.700 0.114 0.000 2.359 92 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 92 S C 2.154 176.788 174.600 0.056 0.000 1.035 92 S CA 1.784 60.029 58.200 0.075 0.000 1.018 92 S CB -0.381 62.847 63.200 0.047 0.000 0.876 92 S HN 0.617 nan 8.310 nan 0.000 0.448 93 A N 0.017 122.863 122.820 0.043 0.000 1.933 93 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 93 A C 2.029 179.604 177.584 -0.015 0.000 1.175 93 A CA 1.769 53.794 52.037 -0.021 0.000 0.628 93 A CB -1.237 17.721 19.000 -0.070 0.000 0.814 93 A HN 0.772 nan 8.150 nan 0.000 0.444 94 Y N 0.827 121.110 120.300 -0.027 0.000 2.097 94 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 94 Y C 2.280 178.184 175.900 0.008 0.000 1.152 94 Y CA 2.404 60.516 58.100 0.019 0.000 1.136 94 Y CB -0.260 38.263 38.460 0.106 0.000 0.975 94 Y HN 0.285 nan 8.280 nan 0.000 0.498 95 K N -0.190 120.272 120.400 0.104 0.000 2.063 95 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 95 K C 2.150 178.704 176.600 -0.075 0.000 1.048 95 K CA 1.971 58.269 56.287 0.018 0.000 0.928 95 K CB -0.249 32.300 32.500 0.082 0.000 0.713 95 K HN 0.515 nan 8.250 nan 0.000 0.442 96 Q N 0.587 120.348 119.800 -0.064 0.000 2.020 96 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 96 Q C 2.251 178.181 176.000 -0.117 0.000 0.982 96 Q CA 1.290 57.047 55.803 -0.076 0.000 0.838 96 Q CB -0.161 28.540 28.738 -0.063 0.000 0.899 96 Q HN 0.344 nan 8.270 nan 0.000 0.423 97 I N 0.587 121.059 120.570 -0.163 0.000 2.614 97 I HA -0.270 3.900 4.170 -0.000 0.000 0.258 97 I C 2.433 178.422 176.117 -0.213 0.000 1.189 97 I CA 0.840 62.029 61.300 -0.185 0.000 1.462 97 I CB 0.039 37.906 38.000 -0.222 0.000 1.092 97 I HN 0.304 nan 8.210 nan 0.000 0.442 98 Q N 0.592 120.223 119.800 -0.281 0.000 2.167 98 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 98 Q C 2.241 178.149 176.000 -0.152 0.000 0.970 98 Q CA 1.265 56.901 55.803 -0.277 0.000 0.855 98 Q CB 0.063 28.586 28.738 -0.358 0.000 0.911 98 Q HN 0.455 nan 8.270 nan 0.000 0.438 99 R N -0.538 119.891 120.500 -0.119 0.000 2.075 99 R HA 0.025 4.364 4.340 -0.000 0.000 0.226 99 R C 2.238 178.498 176.300 -0.068 0.000 1.114 99 R CA 1.235 57.290 56.100 -0.076 0.000 0.972 99 R CB 0.146 30.412 30.300 -0.057 0.000 0.869 99 R HN 0.239 nan 8.270 nan 0.000 0.437 100 R N -0.844 119.610 120.500 -0.077 0.000 2.175 100 R HA 0.126 4.466 4.340 -0.000 0.000 0.202 100 R C 0.551 176.811 176.300 -0.066 0.000 1.018 100 R CA 0.355 56.417 56.100 -0.064 0.000 1.029 100 R CB 0.173 30.438 30.300 -0.060 0.000 0.959 100 R HN 0.003 nan 8.270 nan 0.000 0.480 101 N N 0.313 118.961 118.700 -0.087 0.000 2.697 101 N HA 0.179 4.919 4.740 -0.000 0.000 0.253 101 N C -2.429 173.018 175.510 -0.106 0.000 1.604 101 N CA -1.464 51.536 53.050 -0.082 0.000 0.772 101 N CB 1.358 39.800 38.487 -0.074 0.000 1.267 101 N HN -0.200 nan 8.380 nan 0.000 0.510 102 P HA -0.133 nan 4.420 nan 0.000 0.216 102 P C 1.170 178.397 177.300 -0.121 0.000 1.150 102 P CA 1.107 64.139 63.100 -0.114 0.000 0.843 102 P CB 0.602 32.252 31.700 -0.084 0.000 0.787 103 E N -0.729 119.409 120.200 -0.103 0.000 2.110 103 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 103 E C 1.971 178.467 176.600 -0.174 0.000 0.988 103 E CA 1.233 57.563 56.400 -0.117 0.000 0.804 103 E CB -0.902 28.757 29.700 -0.069 0.000 0.745 103 E HN 0.137 nan 8.360 nan 0.000 0.458 104 M N -0.617 118.895 119.600 -0.146 0.000 2.156 104 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 104 M C 1.920 178.080 176.300 -0.234 0.000 1.067 104 M CA 1.066 56.254 55.300 -0.186 0.000 1.131 104 M CB -0.078 32.475 32.600 -0.078 0.000 1.368 104 M HN 0.310 nan 8.290 nan 0.000 0.416 105 L N 0.930 122.055 121.223 -0.164 0.000 2.079 105 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 105 L C 2.013 178.834 176.870 -0.083 0.000 1.081 105 L CA 1.975 56.769 54.840 -0.077 0.000 0.752 105 L CB -0.688 41.289 42.059 -0.136 0.000 0.896 105 L HN 0.260 nan 8.230 nan 0.000 0.433 106 K N -1.084 119.162 120.400 -0.256 0.000 2.057 106 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 106 K C 2.057 178.133 176.600 -0.873 0.000 1.050 106 K CA 1.311 57.281 56.287 -0.528 0.000 0.935 106 K CB -0.189 31.990 32.500 -0.535 0.000 0.715 106 K HN 0.385 nan 8.250 nan 0.000 0.439 107 Q N -0.204 119.196 119.800 -0.666 0.000 2.124 107 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 107 Q C 1.764 177.508 176.000 -0.426 0.000 0.977 107 Q CA 1.227 56.643 55.803 -0.645 0.000 0.850 107 Q CB -0.444 27.762 28.738 -0.888 0.000 0.901 107 Q HN 0.465 nan 8.270 nan 0.000 0.429 108 W N 2.261 123.229 121.300 -0.554 0.000 2.378 108 W HA -0.130 4.529 4.660 -0.000 0.000 0.313 108 W C 1.702 178.180 176.519 -0.068 0.000 1.197 108 W CA 1.591 58.812 57.345 -0.206 0.000 1.304 108 W CB -0.170 29.221 29.460 -0.115 0.000 1.148 108 W HN 0.182 nan 8.180 nan 0.000 0.494 109 E N -1.231 118.906 120.200 -0.104 0.000 2.160 109 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 109 E C 2.071 178.687 176.600 0.027 0.000 0.991 109 E CA 1.688 57.983 56.400 -0.175 0.000 0.810 109 E CB -0.737 28.946 29.700 -0.029 0.000 0.742 109 E HN 0.497 nan 8.360 nan 0.000 0.466 110 Y N -0.854 119.391 120.300 -0.092 0.000 2.373 110 Y HA -0.148 4.402 4.550 -0.000 0.000 0.293 110 Y C 2.209 178.077 175.900 -0.054 0.000 1.129 110 Y CA -0.230 57.833 58.100 -0.062 0.000 1.226 110 Y CB 0.078 38.517 38.460 -0.036 0.000 1.000 110 Y HN 0.136 nan 8.280 nan 0.000 0.549 111 C N 0.075 119.439 119.300 0.106 0.000 2.576 111 C HA 0.217 4.677 4.460 -0.000 0.000 0.267 111 C C 1.697 176.669 174.990 -0.030 0.000 1.364 111 C CA 1.016 60.077 59.018 0.073 0.000 1.723 111 C CB -1.165 26.668 27.740 0.154 0.000 1.778 111 C HN 0.832 nan 8.230 nan 0.000 0.572 112 G N 1.470 110.204 108.800 -0.110 0.000 2.142 112 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.225 112 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.225 112 G C 0.264 174.955 174.900 -0.349 0.000 1.015 112 G CA 0.348 45.346 45.100 -0.170 0.000 0.716 112 G HN 0.947 nan 8.290 nan 0.000 0.508 113 Q N -2.105 117.280 119.800 -0.692 0.000 2.402 113 Q HA -0.182 4.158 4.340 -0.000 0.000 0.356 113 Q C -1.877 173.735 176.000 -0.647 0.000 1.344 113 Q CA 0.979 55.842 55.803 -1.566 0.000 1.062 113 Q CB -1.790 25.855 28.738 -1.822 0.000 1.268 113 Q HN 0.538 nan 8.270 nan 0.000 0.383 114 P HA 0.031 nan 4.420 nan 0.000 0.266 114 P C -0.624 176.865 177.300 0.315 0.000 1.195 114 P CA 0.612 63.775 63.100 0.105 0.000 0.768 114 P CB 0.701 32.483 31.700 0.137 0.000 0.838 115 K N 1.286 121.806 120.400 0.200 0.000 2.464 115 K HA 0.616 4.935 4.320 -0.000 0.000 0.253 115 K C -1.206 175.467 176.600 0.122 0.000 0.933 115 K CA -1.013 55.398 56.287 0.206 0.000 0.801 115 K CB 2.494 35.113 32.500 0.199 0.000 1.271 115 K HN 0.125 nan 8.250 nan 0.000 0.430 116 V N 2.014 121.988 119.914 0.100 0.000 2.638 116 V HA 0.348 4.468 4.120 -0.000 0.000 0.306 116 V C -0.750 175.377 176.094 0.056 0.000 1.052 116 V CA -0.991 61.351 62.300 0.070 0.000 0.885 116 V CB 2.029 33.886 31.823 0.058 0.000 0.999 116 V HN 0.489 nan 8.190 nan 0.000 0.424 117 V N 5.482 125.433 119.914 0.063 0.000 2.370 117 V HA 0.675 4.795 4.120 -0.000 0.000 0.279 117 V C 0.067 176.213 176.094 0.087 0.000 1.029 117 V CA -0.365 61.969 62.300 0.057 0.000 0.870 117 V CB 1.453 33.319 31.823 0.073 0.000 0.984 117 V HN 0.783 nan 8.190 nan 0.000 0.451 118 V N 2.618 122.561 119.914 0.048 0.000 3.155 118 V HA 0.811 4.931 4.120 -0.000 0.000 0.313 118 V C -0.666 175.462 176.094 0.057 0.000 1.162 118 V CA -1.094 61.240 62.300 0.058 0.000 1.048 118 V CB 2.275 34.097 31.823 -0.002 0.000 1.092 118 V HN 0.890 nan 8.190 nan 0.000 0.447 119 K N 1.298 121.738 120.400 0.067 0.000 2.328 119 K HA 0.935 5.255 4.320 -0.000 0.000 0.246 119 K C -0.787 175.825 176.600 0.020 0.000 0.955 119 K CA -0.528 55.801 56.287 0.069 0.000 0.817 119 K CB 2.416 35.014 32.500 0.165 0.000 1.208 119 K HN 1.308 nan 8.250 nan 0.000 0.432 120 A N 2.192 125.024 122.820 0.020 0.000 2.371 120 A HA 0.464 4.784 4.320 -0.000 0.000 0.311 120 A C -2.100 175.503 177.584 0.031 0.000 1.068 120 A CA -1.775 50.273 52.037 0.017 0.000 0.744 120 A CB 1.310 20.317 19.000 0.011 0.000 1.239 120 A HN 0.690 nan 8.150 nan 0.000 0.435 121 P HA -0.005 nan 4.420 nan 0.000 0.223 121 P C -0.315 177.003 177.300 0.030 0.000 1.151 121 P CA 1.447 64.569 63.100 0.036 0.000 0.787 121 P CB -0.025 31.697 31.700 0.036 0.000 0.788 122 D N -3.006 117.411 120.400 0.027 0.000 2.713 122 D HA 0.063 4.703 4.640 -0.000 0.000 0.306 122 D C 0.674 176.986 176.300 0.019 0.000 1.299 122 D CA -0.791 53.223 54.000 0.022 0.000 0.823 122 D CB 0.209 41.022 40.800 0.022 0.000 1.353 122 D HN -0.231 nan 8.370 nan 0.000 0.447 123 E N -0.724 119.485 120.200 0.016 0.000 2.150 123 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 123 E C 0.908 177.517 176.600 0.016 0.000 0.985 123 E CA 1.181 57.589 56.400 0.013 0.000 0.814 123 E CB 0.166 29.872 29.700 0.010 0.000 0.752 123 E HN 0.438 nan 8.360 nan 0.000 0.466 124 E N -0.172 120.038 120.200 0.018 0.000 2.051 124 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 124 E C 2.062 178.678 176.600 0.027 0.000 0.991 124 E CA 1.840 58.252 56.400 0.019 0.000 0.799 124 E CB -0.438 29.273 29.700 0.017 0.000 0.748 124 E HN 0.167 nan 8.360 nan 0.000 0.449 125 T N 1.010 115.584 114.554 0.033 0.000 2.746 125 T HA -0.139 4.210 4.350 -0.000 0.000 0.267 125 T C 1.769 176.497 174.700 0.047 0.000 1.039 125 T CA 0.910 63.040 62.100 0.049 0.000 1.142 125 T CB -0.319 68.582 68.868 0.055 0.000 0.866 125 T HN 0.008 nan 8.240 nan 0.000 0.444 126 L N 1.016 122.258 121.223 0.031 0.000 2.012 126 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 126 L C 2.062 178.948 176.870 0.026 0.000 1.073 126 L CA 1.555 56.409 54.840 0.023 0.000 0.748 126 L CB -0.513 41.553 42.059 0.012 0.000 0.891 126 L HN 0.203 nan 8.230 nan 0.000 0.431 127 I N -0.590 119.994 120.570 0.024 0.000 2.439 127 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 127 I C 2.597 178.734 176.117 0.033 0.000 1.139 127 I CA 1.273 62.587 61.300 0.023 0.000 1.438 127 I CB -1.922 36.088 38.000 0.016 0.000 1.085 127 I HN 0.298 nan 8.210 nan 0.000 0.427 128 A N 0.977 123.821 122.820 0.040 0.000 1.930 128 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 128 A C 2.392 180.028 177.584 0.085 0.000 1.175 128 A CA 1.070 53.137 52.037 0.050 0.000 0.627 128 A CB -0.676 18.351 19.000 0.046 0.000 0.815 128 A HN 0.376 nan 8.150 nan 0.000 0.443 129 L N -0.895 120.381 121.223 0.089 0.000 2.056 129 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 129 L C 2.588 179.506 176.870 0.079 0.000 1.078 129 L CA 1.302 56.206 54.840 0.106 0.000 0.749 129 L CB -0.488 41.613 42.059 0.071 0.000 0.901 129 L HN 0.533 nan 8.230 nan 0.000 0.433 130 L N -0.131 121.121 121.223 0.049 0.000 2.046 130 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 130 L C 2.718 179.615 176.870 0.045 0.000 1.077 130 L CA 1.601 56.459 54.840 0.031 0.000 0.747 130 L CB -0.297 41.773 42.059 0.018 0.000 0.896 130 L HN 0.187 nan 8.230 nan 0.000 0.432 131 A N -1.116 121.738 122.820 0.057 0.000 1.877 131 A HA -0.322 3.998 4.320 -0.000 0.000 0.216 131 A C 2.219 179.868 177.584 0.108 0.000 1.186 131 A CA 1.951 54.023 52.037 0.058 0.000 0.620 131 A CB -1.208 17.815 19.000 0.039 0.000 0.822 131 A HN 0.746 nan 8.150 nan 0.000 0.443 132 H N -0.698 118.375 119.070 0.005 0.000 2.321 132 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 132 H C 2.357 177.685 175.328 0.001 0.000 1.087 132 H CA 1.057 57.108 56.048 0.005 0.000 1.319 132 H CB -0.013 29.758 29.762 0.015 0.000 1.379 132 H HN 0.477 nan 8.280 nan 0.000 0.501 133 A N 1.262 124.118 122.820 0.060 0.000 1.883 133 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 133 A C 2.272 179.855 177.584 -0.002 0.000 1.186 133 A CA 1.836 53.853 52.037 -0.033 0.000 0.624 133 A CB -0.401 18.577 19.000 -0.036 0.000 0.822 133 A HN 0.439 nan 8.150 nan 0.000 0.444 134 K N -0.995 119.418 120.400 0.022 0.000 2.097 134 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 134 K C 2.056 178.672 176.600 0.026 0.000 1.049 134 K CA 1.575 57.871 56.287 0.014 0.000 0.933 134 K CB -0.299 32.209 32.500 0.014 0.000 0.717 134 K HN 0.531 nan 8.250 nan 0.000 0.442 135 M N 0.580 120.215 119.600 0.058 0.000 2.202 135 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 135 M C 1.557 177.888 176.300 0.052 0.000 1.063 135 M CA 1.449 56.788 55.300 0.064 0.000 1.097 135 M CB -0.149 32.518 32.600 0.111 0.000 1.382 135 M HN 0.105 nan 8.290 nan 0.000 0.413 136 L N -0.634 120.615 121.223 0.043 0.000 2.629 136 L HA 0.241 4.581 4.340 -0.000 0.000 0.230 136 L C 1.146 178.010 176.870 -0.010 0.000 1.151 136 L CA -0.059 54.787 54.840 0.010 0.000 0.924 136 L CB -0.662 41.382 42.059 -0.025 0.000 1.137 136 L HN 0.570 nan 8.230 nan 0.000 0.457 137 G N 1.083 109.879 108.800 -0.007 0.000 2.179 137 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 137 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 137 G C 0.139 175.021 174.900 -0.030 0.000 1.010 137 G CA 0.070 45.161 45.100 -0.016 0.000 0.736 137 G HN 0.290 nan 8.290 nan 0.000 0.513 138 L N 0.614 121.813 121.223 -0.039 0.000 2.375 138 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 138 L C 1.161 177.996 176.870 -0.059 0.000 1.107 138 L CA -0.704 54.102 54.840 -0.057 0.000 0.806 138 L CB 1.000 43.016 42.059 -0.071 0.000 1.146 138 L HN 0.103 nan 8.230 nan 0.000 0.447 139 T N 2.276 116.783 114.554 -0.079 0.000 2.916 139 T HA 0.309 4.659 4.350 -0.000 0.000 0.303 139 T C -0.101 174.556 174.700 -0.073 0.000 1.025 139 T CA -0.384 61.667 62.100 -0.082 0.000 1.142 139 T CB 0.721 69.520 68.868 -0.116 0.000 0.947 139 T HN 0.420 nan 8.240 nan 0.000 0.544 140 V N 0.480 120.362 119.914 -0.053 0.000 2.735 140 V HA 0.883 5.003 4.120 -0.000 0.000 0.310 140 V C -0.430 175.644 176.094 -0.034 0.000 1.061 140 V CA -0.847 61.428 62.300 -0.041 0.000 0.913 140 V CB 2.363 34.171 31.823 -0.026 0.000 1.005 140 V HN 0.779 nan 8.190 nan 0.000 0.428 141 S N 4.840 120.524 115.700 -0.027 0.000 2.779 141 S HA 0.663 5.133 4.470 -0.000 0.000 0.293 141 S C -0.680 173.915 174.600 -0.008 0.000 1.150 141 S CA -0.464 57.726 58.200 -0.016 0.000 1.057 141 S CB 1.135 64.328 63.200 -0.012 0.000 1.021 141 S HN 0.743 nan 8.310 nan 0.000 0.485 142 L N 3.941 125.161 121.223 -0.006 0.000 2.307 142 L HA 0.583 4.923 4.340 -0.000 0.000 0.282 142 L C -0.723 176.147 176.870 -0.000 0.000 1.051 142 L CA -0.666 54.172 54.840 -0.004 0.000 0.804 142 L CB 0.826 42.882 42.059 -0.005 0.000 1.197 142 L HN 0.436 nan 8.230 nan 0.000 0.431 143 I N 2.689 123.262 120.570 0.005 0.000 2.466 143 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 143 I C -0.084 176.037 176.117 0.007 0.000 1.026 143 I CA -0.561 60.745 61.300 0.011 0.000 1.078 143 I CB 1.797 39.824 38.000 0.044 0.000 1.249 143 I HN 0.611 nan 8.210 nan 0.000 0.429 144 Q N 2.402 122.200 119.800 -0.003 0.000 2.239 144 Q HA 0.335 4.675 4.340 -0.000 0.000 0.193 144 Q C -0.292 175.711 176.000 0.005 0.000 1.004 144 Q CA -0.563 55.239 55.803 -0.002 0.000 1.040 144 Q CB 0.634 29.366 28.738 -0.009 0.000 1.149 144 Q HN 0.382 nan 8.270 nan 0.000 0.535 145 D N 0.287 120.690 120.400 0.005 0.000 2.455 145 D HA 0.231 4.871 4.640 -0.000 0.000 0.241 145 D C -0.133 176.175 176.300 0.014 0.000 1.138 145 D CA 0.406 54.415 54.000 0.014 0.000 0.877 145 D CB 0.646 41.453 40.800 0.012 0.000 1.187 145 D HN 0.607 nan 8.370 nan 0.000 0.451 150 Q N 1.828 121.638 119.800 0.017 0.000 2.283 150 Q HA 0.138 4.478 4.340 -0.000 0.000 0.301 150 Q C 0.884 176.891 176.000 0.012 0.000 1.063 150 Q CA 0.439 56.251 55.803 0.014 0.000 0.952 150 Q CB 0.586 29.330 28.738 0.010 0.000 1.166 150 Q HN 0.448 nan 8.270 nan 0.000 0.381 151 I N -0.223 120.354 120.570 0.012 0.000 3.936 151 I HA 0.425 4.595 4.170 -0.000 0.000 0.330 151 I C 0.103 176.225 176.117 0.008 0.000 1.509 151 I CA -0.302 61.004 61.300 0.010 0.000 1.126 151 I CB -0.155 37.852 38.000 0.011 0.000 1.115 151 I HN 0.550 nan 8.210 nan 0.000 0.424 152 A N 2.333 125.158 122.820 0.007 0.000 1.610 152 A HA 0.321 4.641 4.320 -0.000 0.000 0.236 152 A C -2.003 175.584 177.584 0.004 0.000 1.723 152 A CA -0.369 51.671 52.037 0.005 0.000 1.769 152 A CB -0.491 18.512 19.000 0.006 0.000 0.649 152 A HN 0.026 nan 8.150 nan 0.000 0.829 153 P HA -0.146 nan 4.420 nan 0.000 0.217 153 P C 1.296 178.593 177.300 -0.005 0.000 1.148 153 P CA 2.273 65.371 63.100 -0.002 0.000 0.834 153 P CB 0.119 31.817 31.700 -0.003 0.000 0.783 154 G N -1.293 107.505 108.800 -0.003 0.000 3.126 154 G HA2 0.111 4.071 3.960 -0.000 0.000 0.224 154 G HA3 0.111 4.071 3.960 -0.000 0.000 0.224 154 G C 0.212 175.110 174.900 -0.002 0.000 1.142 154 G CA -0.022 45.076 45.100 -0.004 0.000 0.759 154 G HN 0.237 nan 8.290 nan 0.000 0.550 155 S N 1.159 116.859 115.700 -0.000 0.000 2.586 155 S HA 0.422 4.892 4.470 -0.000 0.000 0.274 155 S C -0.259 174.341 174.600 0.001 0.000 1.281 155 S CA -0.641 57.560 58.200 0.001 0.000 1.035 155 S CB 1.517 64.719 63.200 0.003 0.000 0.962 155 S HN 0.213 nan 8.310 nan 0.000 0.512 156 Q N 1.803 121.604 119.800 0.001 0.000 2.314 156 Q HA 0.264 4.604 4.340 -0.000 0.000 0.258 156 Q C 1.123 177.123 176.000 -0.000 0.000 0.954 156 Q CA 0.021 55.824 55.803 0.000 0.000 0.890 156 Q CB 0.667 29.405 28.738 0.000 0.000 1.210 156 Q HN 0.948 nan 8.270 nan 0.000 0.410 157 T N -2.510 112.043 114.554 -0.002 0.000 3.028 157 T HA 0.324 4.674 4.350 -0.000 0.000 0.250 157 T C 0.547 175.233 174.700 -0.023 0.000 0.979 157 T CA 0.016 62.111 62.100 -0.008 0.000 1.004 157 T CB 0.461 69.329 68.868 -0.001 0.000 1.120 157 T HN 0.243 nan 8.240 nan 0.000 0.482 158 V N 1.713 121.617 119.914 -0.017 0.000 2.888 158 V HA 0.729 4.849 4.120 -0.000 0.000 0.309 158 V C -1.743 174.341 176.094 -0.016 0.000 1.114 158 V CA -1.102 61.181 62.300 -0.029 0.000 0.940 158 V CB 2.324 34.127 31.823 -0.033 0.000 1.021 158 V HN 0.489 nan 8.190 nan 0.000 0.426 159 L N 3.332 124.542 121.223 -0.021 0.000 2.349 159 L HA 0.943 5.283 4.340 -0.000 0.000 0.278 159 L C 0.214 177.071 176.870 -0.020 0.000 0.996 159 L CA 0.191 55.022 54.840 -0.016 0.000 0.825 159 L CB 1.524 43.576 42.059 -0.012 0.000 1.243 159 L HN 0.753 nan 8.230 nan 0.000 0.412 160 G N 5.765 114.554 108.800 -0.019 0.000 2.348 160 G HA2 0.638 4.598 3.960 -0.000 0.000 0.312 160 G HA3 0.638 4.598 3.960 -0.000 0.000 0.312 160 G C -0.903 173.970 174.900 -0.044 0.000 1.126 160 G CA -0.447 44.636 45.100 -0.027 0.000 0.865 160 G HN 0.622 nan 8.290 nan 0.000 0.474 161 I N 1.811 122.347 120.570 -0.057 0.000 2.447 161 I HA 0.640 4.810 4.170 -0.000 0.000 0.287 161 I C 0.598 176.650 176.117 -0.109 0.000 1.023 161 I CA -0.081 61.176 61.300 -0.072 0.000 1.083 161 I CB 1.740 39.704 38.000 -0.060 0.000 1.245 161 I HN 1.001 nan 8.210 nan 0.000 0.434 162 G N 6.869 115.584 108.800 -0.142 0.000 2.466 162 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.316 162 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.316 162 G C -3.236 171.460 174.900 -0.339 0.000 1.270 162 G CA -1.209 43.758 45.100 -0.220 0.000 0.982 162 G HN 0.368 nan 8.290 nan 0.000 0.506 163 P HA 0.497 nan 4.420 nan 0.000 0.268 163 P C 0.547 177.664 177.300 -0.305 0.000 1.205 163 P CA 1.167 63.814 63.100 -0.755 0.000 0.771 163 P CB 1.160 31.965 31.700 -1.491 0.000 0.858 164 G N 2.139 110.868 108.800 -0.118 0.000 2.600 164 G HA2 0.499 4.459 3.960 -0.000 0.000 0.293 164 G HA3 0.499 4.459 3.960 -0.000 0.000 0.293 164 G C -3.357 171.552 174.900 0.015 0.000 1.408 164 G CA -1.376 43.730 45.100 0.009 0.000 0.782 164 G HN 0.116 nan 8.290 nan 0.000 0.482 165 P HA 0.237 nan 4.420 nan 0.000 0.262 165 P C 0.923 178.107 177.300 -0.194 0.000 1.182 165 P CA 0.669 63.581 63.100 -0.313 0.000 0.761 165 P CB 1.213 32.785 31.700 -0.213 0.000 0.795 166 A N 4.812 127.506 122.820 -0.211 0.000 1.948 166 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 166 A C 1.883 179.419 177.584 -0.080 0.000 1.177 166 A CA 2.107 54.085 52.037 -0.098 0.000 0.636 166 A CB -1.099 17.858 19.000 -0.072 0.000 0.815 166 A HN 0.650 nan 8.150 nan 0.000 0.449 167 D N 0.436 120.778 120.400 -0.096 0.000 2.097 167 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 167 D C 1.915 178.179 176.300 -0.061 0.000 0.989 167 D CA 1.472 55.433 54.000 -0.065 0.000 0.827 167 D CB -0.811 39.951 40.800 -0.064 0.000 0.966 167 D HN 0.478 nan 8.370 nan 0.000 0.456 168 L N -0.019 121.159 121.223 -0.075 0.000 2.046 168 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 168 L C 2.809 179.620 176.870 -0.098 0.000 1.077 168 L CA 0.532 55.325 54.840 -0.077 0.000 0.747 168 L CB -0.344 41.670 42.059 -0.075 0.000 0.896 168 L HN 0.020 nan 8.230 nan 0.000 0.432 169 I N 0.230 120.748 120.570 -0.086 0.000 2.127 169 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 169 I C 2.155 178.232 176.117 -0.067 0.000 1.075 169 I CA 1.667 62.919 61.300 -0.080 0.000 1.334 169 I CB -1.154 36.813 38.000 -0.055 0.000 1.040 169 I HN 0.298 nan 8.210 nan 0.000 0.405 170 D N 0.935 121.310 120.400 -0.042 0.000 2.218 170 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 170 D C 2.169 178.470 176.300 0.002 0.000 0.976 170 D CA 0.928 54.921 54.000 -0.012 0.000 0.853 170 D CB -0.129 40.669 40.800 -0.003 0.000 0.939 170 D HN 0.394 nan 8.370 nan 0.000 0.481 171 K N 0.106 120.487 120.400 -0.033 0.000 2.148 171 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 171 K C 2.048 178.622 176.600 -0.044 0.000 1.050 171 K CA 0.587 56.865 56.287 -0.014 0.000 0.942 171 K CB 0.218 32.700 32.500 -0.031 0.000 0.724 171 K HN 0.042 nan 8.250 nan 0.000 0.446 172 V N 0.600 120.395 119.914 -0.198 0.000 2.379 172 V HA -0.127 3.993 4.120 -0.000 0.000 0.243 172 V C 2.078 178.221 176.094 0.081 0.000 1.035 172 V CA 2.068 64.228 62.300 -0.234 0.000 1.035 172 V CB -0.077 31.543 31.823 -0.338 0.000 0.673 172 V HN 0.477 nan 8.190 nan 0.000 0.457 173 T N -2.881 111.689 114.554 0.028 0.000 3.044 173 T HA 0.199 4.549 4.350 -0.000 0.000 0.260 173 T C 1.764 176.438 174.700 -0.044 0.000 1.019 173 T CA 0.648 62.734 62.100 -0.022 0.000 0.921 173 T CB 0.507 69.341 68.868 -0.056 0.000 1.053 173 T HN 0.360 nan 8.240 nan 0.000 0.533 174 G N 2.293 111.138 108.800 0.074 0.000 2.479 174 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 174 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 174 G C 1.542 176.488 174.900 0.077 0.000 1.115 174 G CA 1.104 46.244 45.100 0.067 0.000 0.757 174 G HN 0.807 nan 8.290 nan 0.000 0.560 175 H N -0.457 118.626 119.070 0.021 0.000 2.544 175 H HA 0.231 4.787 4.556 -0.000 0.000 0.269 175 H C 0.991 176.334 175.328 0.025 0.000 0.970 175 H CA -0.356 55.706 56.048 0.024 0.000 1.219 175 H CB -0.559 29.220 29.762 0.028 0.000 1.421 175 H HN 0.178 nan 8.280 nan 0.000 0.555 176 L N 2.306 123.224 121.223 -0.508 0.000 2.461 176 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 176 L C 0.502 177.307 176.870 -0.109 0.000 1.197 176 L CA -0.149 54.499 54.840 -0.319 0.000 0.836 176 L CB 0.468 42.343 42.059 -0.306 0.000 1.105 176 L HN -0.028 nan 8.230 nan 0.000 0.477 177 K N 3.239 123.607 120.400 -0.052 0.000 2.185 177 K HA 0.390 4.710 4.320 -0.000 0.000 0.271 177 K C -0.309 176.299 176.600 0.013 0.000 1.013 177 K CA -0.477 55.805 56.287 -0.009 0.000 0.943 177 K CB 0.934 33.437 32.500 0.006 0.000 0.998 177 K HN 0.423 nan 8.250 nan 0.000 0.468 178 L N 2.486 123.721 121.223 0.020 0.000 2.456 178 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 178 L C 0.802 177.717 176.870 0.075 0.000 1.189 178 L CA -0.264 54.604 54.840 0.047 0.000 0.846 178 L CB -0.147 41.929 42.059 0.029 0.000 1.111 178 L HN 0.472 nan 8.230 nan 0.000 0.475 179 Y N 0.000 120.295 120.300 -0.009 0.000 2.660 179 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 179 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 179 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 179 Y HN 0.000 nan 8.280 nan 0.000 0.758