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 2i2s_1_B DATA FIRST_RESID 62 DATA SEQUENCE GSLLDGPYQP TTFNPPTSYW ILLAPTVEGV VIQGTNNIDR WLATILIEPN DATA SEQUENCE VQTTNRIYNL FGQQVTLSVE NTSQTQWKFI DVSKTTPTGN YTQHGSLFST DATA SEQUENCE PKLYAVMKFS GRIYTYNGTT PNATTGYYST TNYDTVNMTS FCDFYIIPRN DATA SEQUENCE QEEKCTEYIN HGL 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 62 G HA2 0.000 nan 3.960 nan 0.000 0.244 62 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 62 G C 0.000 174.962 174.900 0.104 0.000 0.946 62 G CA 0.000 45.144 45.100 0.074 0.000 0.502 63 S N -0.866 114.891 115.700 0.095 0.000 2.522 63 S HA 0.098 4.567 4.470 -0.001 0.000 0.227 63 S C 1.779 176.459 174.600 0.133 0.000 0.986 63 S CA 0.878 59.147 58.200 0.115 0.000 0.929 63 S CB -0.157 63.097 63.200 0.090 0.000 0.769 63 S HN 0.423 nan 8.310 nan 0.000 0.529 64 L N -0.728 120.569 121.223 0.124 0.000 2.388 64 L HA 0.502 4.842 4.340 -0.001 0.000 0.209 64 L C 0.114 177.091 176.870 0.179 0.000 1.061 64 L CA 0.141 55.060 54.840 0.133 0.000 0.834 64 L CB 0.144 42.263 42.059 0.101 0.000 1.029 64 L HN 0.288 nan 8.230 nan 0.000 0.473 65 L N 0.568 121.892 121.223 0.168 0.000 2.504 65 L HA 0.448 4.788 4.340 -0.001 0.000 0.265 65 L C -1.535 175.463 176.870 0.213 0.000 0.975 65 L CA -0.239 54.712 54.840 0.186 0.000 0.864 65 L CB 1.518 43.624 42.059 0.077 0.000 1.212 65 L HN -0.128 nan 8.230 nan 0.000 0.416 66 D N 3.648 124.221 120.400 0.287 0.000 2.303 66 D HA 0.811 5.451 4.640 -0.001 0.000 0.236 66 D C 0.147 176.646 176.300 0.332 0.000 1.068 66 D CA 0.904 55.064 54.000 0.268 0.000 0.830 66 D CB 1.529 42.486 40.800 0.262 0.000 1.109 66 D HN 0.937 nan 8.370 nan 0.000 0.496 67 G N 2.971 111.824 108.800 0.088 0.000 2.320 67 G HA2 0.112 4.071 3.960 -0.001 0.000 0.274 67 G HA3 0.112 4.071 3.960 -0.001 0.000 0.274 67 G C -2.737 171.985 174.900 -0.297 0.000 1.324 67 G CA -0.814 44.107 45.100 -0.298 0.000 0.957 67 G HN 0.484 nan 8.290 nan 0.000 0.481 68 P HA 0.537 nan 4.420 nan 0.000 0.274 68 P C -1.424 175.380 177.300 -0.826 0.000 1.237 68 P CA -0.020 62.469 63.100 -1.019 0.000 0.793 68 P CB 0.613 31.852 31.700 -0.767 0.000 0.977 69 Y N -0.749 118.984 120.300 -0.945 0.000 2.446 69 Y HA 0.299 4.849 4.550 -0.000 0.000 0.338 69 Y C 1.336 176.805 175.900 -0.719 0.000 1.055 69 Y CA -0.533 57.020 58.100 -0.912 0.000 1.101 69 Y CB 1.398 38.964 38.460 -1.490 0.000 1.221 69 Y HN 0.324 nan 8.280 nan 0.000 0.460 70 Q N 3.373 123.014 119.800 -0.265 0.000 2.454 70 Q HA 0.187 4.527 4.340 -0.001 0.000 0.247 70 Q C -2.307 173.709 176.000 0.027 0.000 1.028 70 Q CA -1.872 53.864 55.803 -0.111 0.000 0.910 70 Q CB 0.190 28.887 28.738 -0.069 0.000 1.276 70 Q HN 0.308 nan 8.270 nan 0.000 0.489 71 P HA -0.099 nan 4.420 nan 0.000 0.260 71 P C -0.752 176.607 177.300 0.097 0.000 1.172 71 P CA 0.673 63.858 63.100 0.141 0.000 0.760 71 P CB 0.636 32.400 31.700 0.107 0.000 0.773 72 T N 1.575 116.190 114.554 0.101 0.000 2.739 72 T HA 0.434 4.783 4.350 -0.001 0.000 0.303 72 T C -1.199 173.553 174.700 0.086 0.000 1.389 72 T CA -0.440 61.703 62.100 0.071 0.000 1.001 72 T CB 0.878 69.796 68.868 0.084 0.000 1.436 72 T HN 0.100 nan 8.240 nan 0.000 0.500 73 T N 3.071 117.687 114.554 0.105 0.000 2.767 73 T HA 0.721 5.071 4.350 -0.001 0.000 0.284 73 T C -1.062 173.795 174.700 0.262 0.000 0.973 73 T CA -0.291 61.887 62.100 0.130 0.000 0.996 73 T CB -0.145 68.751 68.868 0.047 0.000 0.927 73 T HN 0.491 nan 8.240 nan 0.000 0.456 74 F N 0.799 120.698 119.950 -0.086 0.000 2.713 74 F HA 0.633 5.160 4.527 -0.001 0.000 0.311 74 F C -1.255 174.492 175.800 -0.088 0.000 1.141 74 F CA -1.669 56.287 58.000 -0.074 0.000 0.939 74 F CB 1.245 40.205 39.000 -0.068 0.000 1.325 74 F HN 0.285 nan 8.300 nan 0.000 0.453 75 N N 3.350 121.948 118.700 -0.171 0.000 2.699 75 N HA 0.422 5.162 4.740 -0.001 0.000 0.232 75 N C -3.015 172.360 175.510 -0.224 0.000 1.027 75 N CA -2.099 50.791 53.050 -0.268 0.000 0.920 75 N CB 0.758 39.167 38.487 -0.130 0.000 1.148 75 N HN 0.456 nan 8.380 nan 0.000 0.509 76 P HA 0.228 nan 4.420 nan 0.000 0.271 76 P C -2.684 174.582 177.300 -0.057 0.000 1.216 76 P CA -0.958 62.066 63.100 -0.127 0.000 0.776 76 P CB -0.111 31.471 31.700 -0.197 0.000 0.881 77 P HA -0.005 nan 4.420 nan 0.000 0.268 77 P C 0.169 177.549 177.300 0.134 0.000 1.205 77 P CA 0.270 63.385 63.100 0.026 0.000 0.771 77 P CB 0.005 31.667 31.700 -0.064 0.000 0.858 78 T N -1.564 113.059 114.554 0.116 0.000 2.898 78 T HA 0.166 4.515 4.350 -0.001 0.000 0.301 78 T C 0.576 175.435 174.700 0.265 0.000 1.049 78 T CA -0.122 62.080 62.100 0.170 0.000 1.095 78 T CB -0.386 68.554 68.868 0.120 0.000 0.976 78 T HN 0.440 nan 8.240 nan 0.000 0.539 79 S N -0.137 115.684 115.700 0.202 0.000 3.490 79 S HA -0.154 4.316 4.470 -0.001 0.000 0.301 79 S C -0.556 173.859 174.600 -0.307 0.000 1.233 79 S CA 0.689 58.877 58.200 -0.019 0.000 0.914 79 S CB -2.425 60.781 63.200 0.011 0.000 1.047 79 S HN 0.808 nan 8.310 nan 0.000 0.602 80 Y N -0.969 119.291 120.300 -0.066 0.000 2.391 80 Y HA 0.523 5.072 4.550 -0.001 0.000 0.341 80 Y C 0.026 175.910 175.900 -0.028 0.000 0.965 80 Y CA -0.957 57.143 58.100 0.001 0.000 1.067 80 Y CB 0.943 39.451 38.460 0.080 0.000 1.199 80 Y HN 0.297 nan 8.280 nan 0.000 0.450 81 W N 4.758 126.174 121.300 0.194 0.000 2.272 81 W HA 0.433 5.093 4.660 -0.001 0.000 0.318 81 W C -0.631 176.039 176.519 0.252 0.000 1.255 81 W CA -0.420 57.038 57.345 0.187 0.000 1.200 81 W CB 0.670 30.219 29.460 0.149 0.000 1.170 81 W HN 0.187 nan 8.180 nan 0.000 0.549 82 I N 5.862 126.740 120.570 0.514 0.000 2.337 82 I HA 0.125 4.294 4.170 -0.001 0.000 0.285 82 I C -0.357 176.017 176.117 0.427 0.000 1.041 82 I CA -1.077 60.481 61.300 0.431 0.000 1.199 82 I CB 0.122 38.293 38.000 0.285 0.000 1.370 82 I HN 0.186 nan 8.210 nan 0.000 0.470 83 L N 8.144 129.629 121.223 0.436 0.000 2.313 83 L HA 0.373 4.713 4.340 -0.001 0.000 0.282 83 L C -0.577 176.528 176.870 0.391 0.000 1.092 83 L CA 0.171 55.210 54.840 0.332 0.000 0.831 83 L CB 0.502 42.716 42.059 0.258 0.000 1.159 83 L HN 0.368 nan 8.230 nan 0.000 0.442 84 L N 5.710 127.110 121.223 0.296 0.000 2.307 84 L HA 0.707 5.047 4.340 -0.001 0.000 0.284 84 L C 0.132 177.159 176.870 0.261 0.000 1.023 84 L CA -0.386 54.646 54.840 0.320 0.000 0.810 84 L CB 1.674 43.926 42.059 0.321 0.000 1.231 84 L HN 0.745 nan 8.230 nan 0.000 0.423 85 A N 4.423 127.402 122.820 0.266 0.000 2.938 85 A HA 0.596 4.915 4.320 -0.001 0.000 0.344 85 A C -2.390 175.287 177.584 0.155 0.000 1.142 85 A CA -1.246 50.908 52.037 0.195 0.000 0.841 85 A CB -0.434 18.691 19.000 0.209 0.000 1.083 85 A HN 0.391 nan 8.150 nan 0.000 0.479 86 P HA 0.296 nan 4.420 nan 0.000 0.274 86 P C 0.611 177.896 177.300 -0.025 0.000 1.256 86 P CA 0.205 63.371 63.100 0.111 0.000 0.795 86 P CB 1.257 33.057 31.700 0.166 0.000 1.038 87 T N -2.447 112.080 114.554 -0.045 0.000 3.397 87 T HA 0.202 4.552 4.350 -0.001 0.000 0.233 87 T C 1.026 175.639 174.700 -0.145 0.000 0.969 87 T CA 0.397 62.432 62.100 -0.108 0.000 1.316 87 T CB -0.819 68.035 68.868 -0.022 0.000 1.175 87 T HN 0.371 nan 8.240 nan 0.000 0.381 88 V N 1.309 121.227 119.914 0.008 0.000 3.096 88 V HA 0.638 4.758 4.120 -0.001 0.000 0.319 88 V C 0.148 176.358 176.094 0.193 0.000 1.082 88 V CA -1.401 60.983 62.300 0.140 0.000 1.022 88 V CB 1.259 33.154 31.823 0.121 0.000 1.103 88 V HN 0.706 nan 8.190 nan 0.000 0.455 89 E N 1.470 121.849 120.200 0.299 0.000 2.436 89 E HA 0.474 4.823 4.350 -0.001 0.000 0.262 89 E C 0.291 176.960 176.600 0.116 0.000 1.063 89 E CA 0.623 57.146 56.400 0.205 0.000 0.944 89 E CB 0.317 30.084 29.700 0.111 0.000 0.950 89 E HN 1.796 nan 8.360 nan 0.000 0.444 90 G N 0.357 109.229 108.800 0.120 0.000 2.325 90 G HA2 0.015 3.974 3.960 -0.001 0.000 0.285 90 G HA3 0.015 3.974 3.960 -0.001 0.000 0.285 90 G C -1.071 173.851 174.900 0.036 0.000 1.303 90 G CA -0.448 44.729 45.100 0.128 0.000 0.970 90 G HN 0.508 nan 8.290 nan 0.000 0.490 91 V N 1.132 121.009 119.914 -0.061 0.000 2.470 91 V HA 0.318 4.438 4.120 -0.001 0.000 0.276 91 V C 1.562 177.662 176.094 0.009 0.000 1.040 91 V CA 0.074 62.279 62.300 -0.159 0.000 1.008 91 V CB 0.937 32.529 31.823 -0.385 0.000 0.990 91 V HN 0.757 nan 8.190 nan 0.000 0.477 92 V N 5.325 125.315 119.914 0.127 0.000 2.500 92 V HA 0.255 4.374 4.120 -0.001 0.000 0.243 92 V C 0.524 176.848 176.094 0.382 0.000 1.039 92 V CA 1.316 63.772 62.300 0.260 0.000 1.053 92 V CB 0.111 32.087 31.823 0.255 0.000 0.695 92 V HN 0.762 nan 8.190 nan 0.000 0.463 93 I N -0.183 120.588 120.570 0.336 0.000 2.828 93 I HA 0.371 4.540 4.170 -0.001 0.000 0.295 93 I C -1.790 174.445 176.117 0.198 0.000 1.459 93 I CA -0.528 60.931 61.300 0.264 0.000 1.015 93 I CB 2.143 40.256 38.000 0.190 0.000 1.345 93 I HN 0.362 nan 8.210 nan 0.000 0.449 94 Q N 5.480 125.354 119.800 0.124 0.000 2.423 94 Q HA 0.890 5.229 4.340 -0.001 0.000 0.278 94 Q C -1.301 174.773 176.000 0.124 0.000 1.097 94 Q CA -0.977 54.840 55.803 0.023 0.000 0.809 94 Q CB 2.857 31.374 28.738 -0.368 0.000 1.391 94 Q HN 0.803 nan 8.270 nan 0.000 0.428 95 G N 0.213 109.231 108.800 0.363 0.000 2.742 95 G HA2 0.574 4.534 3.960 -0.001 0.000 0.296 95 G HA3 0.574 4.534 3.960 -0.001 0.000 0.296 95 G C -1.651 173.393 174.900 0.241 0.000 1.436 95 G CA -0.314 44.943 45.100 0.263 0.000 0.928 95 G HN 0.590 nan 8.290 nan 0.000 0.520 96 T N -0.867 113.676 114.554 -0.018 0.000 2.889 96 T HA 0.422 4.771 4.350 -0.001 0.000 0.315 96 T C 0.238 174.723 174.700 -0.359 0.000 1.291 96 T CA -0.392 61.471 62.100 -0.395 0.000 1.028 96 T CB 1.507 69.876 68.868 -0.831 0.000 1.235 96 T HN 0.689 nan 8.240 nan 0.000 0.491 97 N N 2.458 120.875 118.700 -0.472 0.000 2.336 97 N HA 0.081 4.820 4.740 -0.001 0.000 0.189 97 N C 0.362 175.658 175.510 -0.356 0.000 1.113 97 N CA -0.008 52.837 53.050 -0.342 0.000 0.858 97 N CB -0.399 37.923 38.487 -0.275 0.000 0.970 97 N HN 0.656 nan 8.380 nan 0.000 0.471 98 N N -0.398 117.996 118.700 -0.509 0.000 2.741 98 N HA -0.178 4.562 4.740 -0.001 0.000 0.251 98 N C 0.033 175.389 175.510 -0.257 0.000 1.112 98 N CA 1.238 54.094 53.050 -0.323 0.000 0.750 98 N CB -1.263 37.152 38.487 -0.119 0.000 1.119 98 N HN 0.487 nan 8.380 nan 0.000 0.561 99 I N -0.507 119.796 120.570 -0.445 0.000 3.623 99 I HA 0.036 4.205 4.170 -0.001 0.000 0.253 99 I C 0.543 176.533 176.117 -0.212 0.000 1.144 99 I CA 0.674 61.838 61.300 -0.226 0.000 1.461 99 I CB 0.236 38.136 38.000 -0.168 0.000 1.575 99 I HN -0.017 nan 8.210 nan 0.000 0.445 100 D N -0.105 120.046 120.400 -0.415 0.000 2.682 100 D HA 0.153 4.792 4.640 -0.001 0.000 0.291 100 D C 0.231 176.401 176.300 -0.217 0.000 1.585 100 D CA -0.252 53.662 54.000 -0.143 0.000 0.845 100 D CB 0.151 40.929 40.800 -0.037 0.000 1.323 100 D HN 0.007 nan 8.370 nan 0.000 0.438 101 R N 0.639 120.754 120.500 -0.641 0.000 2.510 101 R HA 0.444 4.784 4.340 -0.001 0.000 0.294 101 R C -2.048 173.855 176.300 -0.663 0.000 1.056 101 R CA -0.398 55.468 56.100 -0.389 0.000 0.918 101 R CB 0.880 31.033 30.300 -0.245 0.000 1.187 101 R HN 0.054 nan 8.270 nan 0.000 0.437 102 W N 6.814 128.018 121.300 -0.160 0.000 2.391 102 W HA 0.412 5.071 4.660 -0.001 0.000 0.312 102 W C -1.160 175.455 176.519 0.162 0.000 1.003 102 W CA -0.937 56.277 57.345 -0.218 0.000 1.375 102 W CB 1.612 30.809 29.460 -0.439 0.000 1.253 102 W HN 0.329 nan 8.180 nan 0.000 0.416 103 L N 3.196 124.649 121.223 0.384 0.000 2.341 103 L HA 0.849 5.189 4.340 -0.001 0.000 0.278 103 L C -0.360 176.724 176.870 0.358 0.000 1.005 103 L CA -0.089 54.919 54.840 0.281 0.000 0.818 103 L CB 1.484 43.538 42.059 -0.007 0.000 1.259 103 L HN 0.353 nan 8.230 nan 0.000 0.418 104 A N 2.304 125.256 122.820 0.219 0.000 2.479 104 A HA 0.891 5.210 4.320 -0.001 0.000 0.296 104 A C -1.009 176.595 177.584 0.033 0.000 1.121 104 A CA -0.538 51.548 52.037 0.082 0.000 0.743 104 A CB 1.825 20.786 19.000 -0.064 0.000 1.323 104 A HN 0.549 nan 8.150 nan 0.000 0.415 105 T N 1.876 116.444 114.554 0.023 0.000 2.840 105 T HA 0.556 4.905 4.350 -0.001 0.000 0.287 105 T C -0.107 174.539 174.700 -0.090 0.000 0.991 105 T CA -0.082 62.011 62.100 -0.012 0.000 0.964 105 T CB 0.401 69.292 68.868 0.039 0.000 0.954 105 T HN 0.717 nan 8.240 nan 0.000 0.438 106 I N 1.079 121.534 120.570 -0.192 0.000 2.577 106 I HA 0.853 5.023 4.170 -0.001 0.000 0.305 106 I C -1.096 174.898 176.117 -0.205 0.000 0.986 106 I CA -1.350 59.783 61.300 -0.279 0.000 1.189 106 I CB 1.340 38.968 38.000 -0.619 0.000 1.355 106 I HN 0.385 nan 8.210 nan 0.000 0.476 107 L N 6.135 127.255 121.223 -0.172 0.000 2.362 107 L HA 0.621 4.961 4.340 -0.001 0.000 0.275 107 L C -1.022 175.787 176.870 -0.103 0.000 0.998 107 L CA -0.454 54.238 54.840 -0.247 0.000 0.820 107 L CB 1.551 43.451 42.059 -0.265 0.000 1.270 107 L HN 0.477 nan 8.230 nan 0.000 0.415 108 I N 4.945 125.420 120.570 -0.159 0.000 2.406 108 I HA 0.375 4.544 4.170 -0.001 0.000 0.290 108 I C 0.218 176.140 176.117 -0.325 0.000 0.999 108 I CA -0.664 60.541 61.300 -0.159 0.000 1.124 108 I CB 1.437 39.344 38.000 -0.155 0.000 1.289 108 I HN 0.701 nan 8.210 nan 0.000 0.441 109 E N 6.962 126.828 120.200 -0.557 0.000 2.422 109 E HA 0.229 4.578 4.350 -0.001 0.000 0.260 109 E C -2.690 173.417 176.600 -0.823 0.000 1.108 109 E CA -1.514 54.109 56.400 -1.294 0.000 0.943 109 E CB -0.122 28.945 29.700 -1.056 0.000 0.961 109 E HN 0.215 nan 8.360 nan 0.000 0.443 110 P HA -0.041 nan 4.420 nan 0.000 0.267 110 P C -0.128 177.013 177.300 -0.265 0.000 1.200 110 P CA 0.408 63.255 63.100 -0.423 0.000 0.772 110 P CB 0.219 31.715 31.700 -0.341 0.000 0.855 111 N N 1.187 119.803 118.700 -0.141 0.000 2.725 111 N HA -0.128 4.611 4.740 -0.001 0.000 0.256 111 N C -1.636 173.818 175.510 -0.094 0.000 1.087 111 N CA 0.507 53.503 53.050 -0.091 0.000 0.690 111 N CB -1.119 37.320 38.487 -0.081 0.000 0.891 111 N HN 0.075 nan 8.380 nan 0.000 0.553 112 V N 2.906 122.772 119.914 -0.081 0.000 2.443 112 V HA 0.293 4.412 4.120 -0.001 0.000 0.293 112 V C 0.605 176.676 176.094 -0.039 0.000 1.021 112 V CA -0.710 61.546 62.300 -0.072 0.000 0.848 112 V CB 1.756 33.522 31.823 -0.094 0.000 0.998 112 V HN 0.282 nan 8.190 nan 0.000 0.424 113 Q N 1.541 121.322 119.800 -0.033 0.000 2.394 113 Q HA 0.256 4.595 4.340 -0.001 0.000 0.248 113 Q C 0.259 176.250 176.000 -0.015 0.000 0.992 113 Q CA -0.208 55.584 55.803 -0.019 0.000 0.888 113 Q CB 0.700 29.427 28.738 -0.019 0.000 1.257 113 Q HN 0.737 nan 8.270 nan 0.000 0.462 114 T N 2.241 116.792 114.554 -0.005 0.000 2.750 114 T HA 0.019 4.369 4.350 -0.001 0.000 0.277 114 T C 0.019 174.715 174.700 -0.007 0.000 0.996 114 T CA 0.562 62.662 62.100 -0.001 0.000 1.195 114 T CB -0.012 68.859 68.868 0.005 0.000 0.963 114 T HN 0.511 nan 8.240 nan 0.000 0.516 115 T N 3.152 117.702 114.554 -0.007 0.000 2.853 115 T HA 0.363 4.712 4.350 -0.001 0.000 0.311 115 T C -1.179 173.514 174.700 -0.012 0.000 1.307 115 T CA -0.996 61.094 62.100 -0.016 0.000 1.019 115 T CB 0.981 69.831 68.868 -0.030 0.000 1.264 115 T HN 0.395 nan 8.240 nan 0.000 0.497 116 N N 2.691 121.378 118.700 -0.023 0.000 2.422 116 N HA 0.448 5.187 4.740 -0.001 0.000 0.264 116 N C -0.501 174.966 175.510 -0.071 0.000 1.063 116 N CA -0.175 52.859 53.050 -0.026 0.000 0.959 116 N CB 0.704 39.176 38.487 -0.025 0.000 1.087 116 N HN 0.414 nan 8.380 nan 0.000 0.483 117 R N 1.825 122.271 120.500 -0.090 0.000 2.637 117 R HA 0.540 4.879 4.340 -0.001 0.000 0.291 117 R C -0.234 175.824 176.300 -0.402 0.000 0.963 117 R CA -0.752 55.175 56.100 -0.288 0.000 0.901 117 R CB 1.859 31.925 30.300 -0.390 0.000 1.160 117 R HN 0.441 nan 8.270 nan 0.000 0.457 118 I N 3.366 123.657 120.570 -0.465 0.000 2.331 118 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 118 I C -0.816 174.972 176.117 -0.548 0.000 0.998 118 I CA -0.413 60.680 61.300 -0.345 0.000 1.267 118 I CB 0.594 38.477 38.000 -0.194 0.000 1.386 118 I HN 0.401 nan 8.210 nan 0.000 0.476 119 Y N 3.734 123.966 120.300 -0.113 0.000 2.485 119 Y HA 0.315 4.864 4.550 -0.001 0.000 0.345 119 Y C 0.101 175.909 175.900 -0.152 0.000 0.998 119 Y CA -1.070 56.937 58.100 -0.154 0.000 1.059 119 Y CB 1.315 39.661 38.460 -0.189 0.000 1.234 119 Y HN 0.451 nan 8.280 nan 0.000 0.461 120 N N 2.828 121.511 118.700 -0.028 0.000 2.415 120 N HA 0.354 5.094 4.740 -0.001 0.000 0.246 120 N C -1.749 173.699 175.510 -0.103 0.000 1.078 120 N CA 0.019 53.034 53.050 -0.058 0.000 0.942 120 N CB 0.176 38.617 38.487 -0.076 0.000 1.140 120 N HN 0.572 nan 8.380 nan 0.000 0.501 121 L N 4.723 125.908 121.223 -0.063 0.000 2.342 121 L HA 0.430 4.770 4.340 -0.001 0.000 0.276 121 L C -0.283 176.641 176.870 0.091 0.000 0.997 121 L CA -0.961 53.800 54.840 -0.133 0.000 0.838 121 L CB 0.560 42.513 42.059 -0.176 0.000 1.224 121 L HN 0.563 nan 8.230 nan 0.000 0.416 122 F N 2.453 122.504 119.950 0.169 0.000 3.079 122 F HA -0.266 4.261 4.527 -0.001 0.000 0.274 122 F C 1.460 177.337 175.800 0.128 0.000 0.940 122 F CA 1.044 59.157 58.000 0.187 0.000 0.932 122 F CB -1.890 37.263 39.000 0.255 0.000 0.891 122 F HN 0.871 nan 8.300 nan 0.000 0.722 123 G N -1.074 107.841 108.800 0.191 0.000 2.175 123 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.244 123 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.244 123 G C 0.079 175.040 174.900 0.102 0.000 0.982 123 G CA 0.161 45.342 45.100 0.136 0.000 0.641 123 G HN 0.567 nan 8.290 nan 0.000 0.527 124 Q N 0.196 120.064 119.800 0.114 0.000 2.282 124 Q HA 0.531 4.870 4.340 -0.001 0.000 0.260 124 Q C -0.388 175.647 176.000 0.057 0.000 0.964 124 Q CA -0.785 55.071 55.803 0.087 0.000 0.880 124 Q CB 1.221 30.031 28.738 0.120 0.000 1.286 124 Q HN 0.187 nan 8.270 nan 0.000 0.445 125 Q N 1.936 121.758 119.800 0.037 0.000 2.324 125 Q HA 0.218 4.557 4.340 -0.001 0.000 0.257 125 Q C -0.887 175.131 176.000 0.029 0.000 1.080 125 Q CA 0.002 55.814 55.803 0.015 0.000 0.907 125 Q CB 0.675 29.413 28.738 -0.000 0.000 1.274 125 Q HN 0.334 nan 8.270 nan 0.000 0.434 126 V N 2.921 122.854 119.914 0.032 0.000 2.417 126 V HA 0.329 4.448 4.120 -0.001 0.000 0.291 126 V C 0.150 176.278 176.094 0.056 0.000 1.024 126 V CA -0.642 61.690 62.300 0.053 0.000 0.861 126 V CB 1.998 33.831 31.823 0.016 0.000 0.985 126 V HN 0.615 nan 8.190 nan 0.000 0.436 127 T N 7.095 121.681 114.554 0.052 0.000 2.744 127 T HA 0.668 5.017 4.350 -0.001 0.000 0.291 127 T C -0.337 174.410 174.700 0.078 0.000 0.957 127 T CA -0.146 61.978 62.100 0.040 0.000 1.002 127 T CB 0.387 69.263 68.868 0.013 0.000 0.919 127 T HN 0.351 nan 8.240 nan 0.000 0.468 128 L N 2.063 123.355 121.223 0.116 0.000 2.362 128 L HA 0.561 4.900 4.340 -0.001 0.000 0.271 128 L C 0.460 177.385 176.870 0.091 0.000 1.002 128 L CA -1.008 53.901 54.840 0.115 0.000 0.818 128 L CB 2.068 44.207 42.059 0.134 0.000 1.298 128 L HN 0.501 nan 8.230 nan 0.000 0.420 129 S N 2.527 118.263 115.700 0.059 0.000 2.416 129 S HA 0.539 5.009 4.470 -0.001 0.000 0.287 129 S C -0.451 174.173 174.600 0.040 0.000 1.139 129 S CA -0.645 57.579 58.200 0.040 0.000 1.058 129 S CB 0.032 63.249 63.200 0.027 0.000 0.967 129 S HN 0.410 nan 8.310 nan 0.000 0.495 130 V N 2.890 122.830 119.914 0.043 0.000 3.001 130 V HA 0.941 5.061 4.120 -0.001 0.000 0.314 130 V C -0.850 175.253 176.094 0.016 0.000 1.099 130 V CA -0.880 61.441 62.300 0.035 0.000 0.989 130 V CB 2.046 33.910 31.823 0.068 0.000 1.040 130 V HN 0.824 nan 8.190 nan 0.000 0.434 131 E N 2.066 122.271 120.200 0.008 0.000 2.430 131 E HA 0.452 4.802 4.350 -0.001 0.000 0.279 131 E C -1.994 174.608 176.600 0.003 0.000 1.003 131 E CA -0.750 55.653 56.400 0.005 0.000 0.801 131 E CB 2.281 31.993 29.700 0.020 0.000 1.313 131 E HN 0.675 nan 8.360 nan 0.000 0.459 132 N N 0.611 119.311 118.700 0.001 0.000 2.576 132 N HA 0.138 4.877 4.740 -0.001 0.000 0.269 132 N C -0.002 175.556 175.510 0.080 0.000 1.058 132 N CA 0.009 53.086 53.050 0.045 0.000 0.860 132 N CB 1.399 39.850 38.487 -0.060 0.000 1.249 132 N HN 0.568 nan 8.380 nan 0.000 0.525 133 T N -0.873 113.771 114.554 0.150 0.000 3.118 133 T HA 0.038 4.388 4.350 -0.001 0.000 0.260 133 T C 0.883 175.614 174.700 0.052 0.000 1.139 133 T CA 0.167 62.312 62.100 0.075 0.000 1.085 133 T CB -0.047 68.850 68.868 0.050 0.000 0.934 133 T HN 0.280 nan 8.240 nan 0.000 0.518 134 S N 0.663 116.438 115.700 0.125 0.000 2.565 134 S HA 0.226 4.695 4.470 -0.001 0.000 0.274 134 S C 0.830 175.448 174.600 0.029 0.000 1.309 134 S CA -0.667 57.581 58.200 0.080 0.000 1.043 134 S CB 1.051 64.384 63.200 0.221 0.000 0.939 134 S HN 0.522 nan 8.310 nan 0.000 0.504 135 Q N 1.642 121.448 119.800 0.010 0.000 2.282 135 Q HA 0.105 4.445 4.340 -0.001 0.000 0.206 135 Q C 1.195 177.200 176.000 0.009 0.000 0.878 135 Q CA 0.562 56.360 55.803 -0.007 0.000 0.944 135 Q CB 0.555 29.289 28.738 -0.007 0.000 1.100 135 Q HN 0.923 nan 8.270 nan 0.000 0.509 136 T N -4.113 110.466 114.554 0.042 0.000 2.986 136 T HA 0.207 4.556 4.350 -0.001 0.000 0.264 136 T C 0.415 175.198 174.700 0.139 0.000 0.964 136 T CA -0.298 61.848 62.100 0.076 0.000 0.895 136 T CB 0.487 69.396 68.868 0.069 0.000 1.163 136 T HN -0.066 nan 8.240 nan 0.000 0.517 137 Q N 0.146 120.045 119.800 0.165 0.000 2.356 137 Q HA 0.478 4.818 4.340 -0.001 0.000 0.270 137 Q C -1.526 174.613 176.000 0.232 0.000 1.058 137 Q CA -0.966 54.999 55.803 0.270 0.000 0.802 137 Q CB 1.929 30.868 28.738 0.336 0.000 1.303 137 Q HN 0.328 nan 8.270 nan 0.000 0.444 138 W N 1.813 123.136 121.300 0.038 0.000 2.093 138 W HA 0.276 4.936 4.660 -0.001 0.000 0.352 138 W C 0.342 176.739 176.519 -0.202 0.000 1.294 138 W CA 0.081 57.364 57.345 -0.104 0.000 1.290 138 W CB 0.520 29.871 29.460 -0.182 0.000 1.149 138 W HN 0.296 nan 8.180 nan 0.000 0.606 139 K N 2.446 122.732 120.400 -0.190 0.000 2.502 139 K HA 0.361 4.681 4.320 -0.001 0.000 0.254 139 K C -1.666 174.678 176.600 -0.427 0.000 0.947 139 K CA -0.622 55.404 56.287 -0.434 0.000 0.834 139 K CB 0.469 32.603 32.500 -0.610 0.000 1.112 139 K HN 0.263 nan 8.250 nan 0.000 0.427 140 F N 5.007 124.822 119.950 -0.224 0.000 2.404 140 F HA 0.443 4.969 4.527 -0.001 0.000 0.345 140 F C 0.298 175.955 175.800 -0.238 0.000 1.110 140 F CA -0.574 57.253 58.000 -0.289 0.000 1.130 140 F CB 0.974 39.672 39.000 -0.504 0.000 1.129 140 F HN 0.236 nan 8.300 nan 0.000 0.500 141 I N 3.103 123.637 120.570 -0.061 0.000 2.466 141 I HA 0.255 4.424 4.170 -0.001 0.000 0.289 141 I C -0.989 175.137 176.117 0.014 0.000 1.026 141 I CA -0.958 60.331 61.300 -0.019 0.000 1.078 141 I CB 1.660 39.615 38.000 -0.075 0.000 1.249 141 I HN 0.398 nan 8.210 nan 0.000 0.429 142 D N 6.097 126.577 120.400 0.133 0.000 2.312 142 D HA 0.317 4.957 4.640 -0.001 0.000 0.252 142 D C -0.292 176.082 176.300 0.124 0.000 1.150 142 D CA 0.022 54.107 54.000 0.140 0.000 0.870 142 D CB 2.002 42.943 40.800 0.234 0.000 1.153 142 D HN 0.269 nan 8.370 nan 0.000 0.457 143 V N -0.240 119.722 119.914 0.080 0.000 2.495 143 V HA 0.769 4.888 4.120 -0.001 0.000 0.298 143 V C -0.138 176.142 176.094 0.310 0.000 1.031 143 V CA -0.660 61.735 62.300 0.158 0.000 0.871 143 V CB 1.800 33.617 31.823 -0.009 0.000 0.988 143 V HN 0.401 nan 8.190 nan 0.000 0.432 144 S N 3.547 119.500 115.700 0.422 0.000 2.541 144 S HA 0.788 5.257 4.470 -0.001 0.000 0.280 144 S C -0.912 173.817 174.600 0.214 0.000 1.112 144 S CA -0.756 57.634 58.200 0.316 0.000 0.925 144 S CB 1.774 65.031 63.200 0.095 0.000 1.067 144 S HN 1.230 nan 8.310 nan 0.000 0.479 145 K N 0.627 121.057 120.400 0.051 0.000 2.477 145 K HA 0.611 4.930 4.320 -0.001 0.000 0.255 145 K C -0.062 176.605 176.600 0.111 0.000 0.952 145 K CA -0.792 55.438 56.287 -0.095 0.000 0.826 145 K CB 1.343 33.523 32.500 -0.533 0.000 1.331 145 K HN 0.525 nan 8.250 nan 0.000 0.437 146 T N -2.696 111.917 114.554 0.098 0.000 3.040 146 T HA 0.117 4.466 4.350 -0.001 0.000 0.266 146 T C 0.221 175.070 174.700 0.247 0.000 1.005 146 T CA 0.301 62.510 62.100 0.182 0.000 0.906 146 T CB -0.186 68.733 68.868 0.085 0.000 1.082 146 T HN 0.760 nan 8.240 nan 0.000 0.531 147 T N -1.472 113.146 114.554 0.107 0.000 2.903 147 T HA 0.571 4.920 4.350 -0.001 0.000 0.299 147 T C -2.620 171.849 174.700 -0.385 0.000 1.093 147 T CA -1.722 60.376 62.100 -0.004 0.000 1.002 147 T CB 2.054 70.899 68.868 -0.038 0.000 1.127 147 T HN -0.330 nan 8.240 nan 0.000 0.488 148 P HA -0.041 nan 4.420 nan 0.000 0.218 148 P C 1.330 178.340 177.300 -0.482 0.000 1.148 148 P CA 1.307 63.946 63.100 -0.768 0.000 0.822 148 P CB -0.063 31.370 31.700 -0.444 0.000 0.784 149 T N -5.017 109.361 114.554 -0.293 0.000 3.134 149 T HA 0.362 4.712 4.350 -0.001 0.000 0.260 149 T C 0.952 175.547 174.700 -0.175 0.000 1.027 149 T CA -0.335 61.647 62.100 -0.197 0.000 0.913 149 T CB -0.554 68.242 68.868 -0.121 0.000 1.046 149 T HN -0.018 nan 8.240 nan 0.000 0.553 150 G N 1.564 110.230 108.800 -0.224 0.000 2.606 150 G HA2 0.393 4.352 3.960 -0.001 0.000 0.252 150 G HA3 0.393 4.352 3.960 -0.001 0.000 0.252 150 G C -0.291 174.491 174.900 -0.197 0.000 1.206 150 G CA -0.736 44.259 45.100 -0.175 0.000 0.861 150 G HN 0.344 nan 8.290 nan 0.000 0.561 151 N N -0.603 118.033 118.700 -0.107 0.000 2.530 151 N HA 0.125 4.864 4.740 -0.001 0.000 0.273 151 N C -0.789 174.683 175.510 -0.064 0.000 1.173 151 N CA 0.086 53.108 53.050 -0.046 0.000 0.967 151 N CB 0.699 39.194 38.487 0.014 0.000 1.109 151 N HN 0.407 nan 8.380 nan 0.000 0.453 152 Y N 0.391 120.719 120.300 0.048 0.000 2.436 152 Y HA 0.094 4.644 4.550 -0.001 0.000 0.336 152 Y C 1.334 177.269 175.900 0.059 0.000 1.049 152 Y CA -0.207 57.935 58.100 0.071 0.000 1.294 152 Y CB 0.518 39.018 38.460 0.067 0.000 1.179 152 Y HN 0.392 nan 8.280 nan 0.000 0.520 153 T N 0.743 115.438 114.554 0.236 0.000 2.945 153 T HA 0.498 4.847 4.350 -0.001 0.000 0.286 153 T C -0.630 174.067 174.700 -0.005 0.000 1.025 153 T CA -1.243 60.911 62.100 0.089 0.000 1.039 153 T CB 1.528 70.451 68.868 0.092 0.000 1.068 153 T HN 0.550 nan 8.240 nan 0.000 0.497 154 Q N 1.324 120.989 119.800 -0.225 0.000 2.307 154 Q HA 0.429 4.768 4.340 -0.001 0.000 0.262 154 Q C -0.597 175.187 176.000 -0.360 0.000 0.961 154 Q CA -0.787 54.916 55.803 -0.167 0.000 0.882 154 Q CB 1.166 29.861 28.738 -0.072 0.000 1.264 154 Q HN 0.659 nan 8.270 nan 0.000 0.446 155 H N 0.008 119.167 119.070 0.150 0.000 2.946 155 H HA 0.261 4.817 4.556 -0.001 0.000 0.365 155 H C 0.301 175.770 175.328 0.236 0.000 1.197 155 H CA -0.469 55.702 56.048 0.206 0.000 1.131 155 H CB 2.011 31.975 29.762 0.338 0.000 1.849 155 H HN 0.918 nan 8.280 nan 0.000 0.555 156 G N 1.700 110.708 108.800 0.347 0.000 2.412 156 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.297 156 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.297 156 G C 0.018 175.093 174.900 0.292 0.000 0.965 156 G CA 0.807 46.081 45.100 0.290 0.000 1.134 156 G HN 0.461 nan 8.290 nan 0.000 0.511 157 S N -0.921 114.915 115.700 0.227 0.000 2.560 157 S HA 0.395 4.864 4.470 -0.001 0.000 0.284 157 S C 0.268 175.010 174.600 0.237 0.000 1.327 157 S CA -0.033 58.272 58.200 0.175 0.000 1.055 157 S CB 1.393 64.661 63.200 0.112 0.000 0.868 157 S HN 0.876 nan 8.310 nan 0.000 0.506 158 L N 4.257 125.614 121.223 0.222 0.000 2.349 158 L HA 0.587 4.927 4.340 -0.001 0.000 0.278 158 L C -1.563 175.416 176.870 0.181 0.000 0.996 158 L CA -0.303 54.724 54.840 0.312 0.000 0.825 158 L CB 0.566 42.898 42.059 0.456 0.000 1.243 158 L HN 0.479 nan 8.230 nan 0.000 0.412 159 F N 3.655 123.747 119.950 0.238 0.000 2.404 159 F HA 0.550 5.076 4.527 -0.001 0.000 0.358 159 F C 0.686 176.620 175.800 0.224 0.000 1.120 159 F CA 0.149 58.270 58.000 0.202 0.000 1.144 159 F CB 1.587 40.664 39.000 0.128 0.000 1.133 159 F HN 0.528 nan 8.300 nan 0.000 0.495 160 S N 2.143 118.076 115.700 0.388 0.000 2.594 160 S HA 0.412 4.881 4.470 -0.001 0.000 0.296 160 S C 0.436 175.219 174.600 0.304 0.000 1.124 160 S CA -0.536 57.873 58.200 0.349 0.000 1.011 160 S CB 1.313 64.817 63.200 0.506 0.000 1.016 160 S HN 0.641 nan 8.310 nan 0.000 0.485 161 T N 5.037 119.718 114.554 0.212 0.000 2.901 161 T HA 0.125 4.474 4.350 -0.001 0.000 0.252 161 T C -1.152 173.624 174.700 0.126 0.000 1.035 161 T CA 0.822 63.030 62.100 0.179 0.000 1.142 161 T CB -0.992 67.954 68.868 0.131 0.000 0.869 161 T HN 0.508 nan 8.240 nan 0.000 0.442 162 P HA 0.059 nan 4.420 nan 0.000 0.225 162 P C 0.423 177.748 177.300 0.043 0.000 1.148 162 P CA 0.840 63.971 63.100 0.052 0.000 0.779 162 P CB -0.051 31.669 31.700 0.033 0.000 0.780 163 K N -1.550 118.922 120.400 0.120 0.000 3.129 163 K HA -0.156 4.163 4.320 -0.001 0.000 0.273 163 K C -0.815 175.946 176.600 0.269 0.000 1.123 163 K CA 0.068 56.455 56.287 0.165 0.000 0.800 163 K CB -1.732 30.621 32.500 -0.245 0.000 1.238 163 K HN 0.186 nan 8.250 nan 0.000 0.492 164 L N 0.783 122.102 121.223 0.160 0.000 2.331 164 L HA 0.583 4.922 4.340 -0.001 0.000 0.275 164 L C -0.079 176.675 176.870 -0.193 0.000 1.022 164 L CA -1.095 53.764 54.840 0.032 0.000 0.812 164 L CB 1.078 43.120 42.059 -0.028 0.000 1.257 164 L HN -0.022 nan 8.230 nan 0.000 0.435 165 Y N 1.094 121.150 120.300 -0.406 0.000 2.634 165 Y HA 0.824 5.373 4.550 -0.001 0.000 0.340 165 Y C -0.689 175.128 175.900 -0.138 0.000 1.058 165 Y CA -0.988 56.800 58.100 -0.521 0.000 1.081 165 Y CB 2.269 40.260 38.460 -0.782 0.000 1.295 165 Y HN 0.600 nan 8.280 nan 0.000 0.487 166 A N 1.728 124.304 122.820 -0.407 0.000 2.574 166 A HA 0.775 5.094 4.320 -0.001 0.000 0.297 166 A C -2.209 175.539 177.584 0.272 0.000 1.062 166 A CA -0.560 51.511 52.037 0.057 0.000 0.686 166 A CB 1.280 20.300 19.000 0.033 0.000 1.285 166 A HN 0.512 nan 8.150 nan 0.000 0.403 167 V N 2.025 122.234 119.914 0.492 0.000 2.925 167 V HA 0.832 4.952 4.120 -0.001 0.000 0.311 167 V C -0.349 175.863 176.094 0.197 0.000 1.104 167 V CA -0.403 62.119 62.300 0.370 0.000 0.954 167 V CB 2.045 34.009 31.823 0.234 0.000 1.022 167 V HN 1.082 nan 8.190 nan 0.000 0.427 168 M N 3.181 122.692 119.600 -0.149 0.000 2.365 168 M HA 0.566 5.046 4.480 -0.001 0.000 0.287 168 M C -1.783 174.458 176.300 -0.097 0.000 1.154 168 M CA -0.637 54.436 55.300 -0.379 0.000 0.941 168 M CB 2.297 34.100 32.600 -1.328 0.000 1.704 168 M HN 0.563 nan 8.290 nan 0.000 0.479 169 K N 3.920 124.333 120.400 0.021 0.000 2.267 169 K HA 0.524 4.843 4.320 -0.001 0.000 0.282 169 K C -1.575 175.246 176.600 0.370 0.000 1.078 169 K CA -0.065 56.356 56.287 0.224 0.000 0.903 169 K CB 0.889 33.482 32.500 0.155 0.000 1.111 169 K HN 0.488 nan 8.250 nan 0.000 0.475 170 F N 1.431 121.460 119.950 0.131 0.000 2.604 170 F HA 0.176 4.702 4.527 -0.001 0.000 0.316 170 F C -0.087 175.497 175.800 -0.360 0.000 1.136 170 F CA -0.666 57.303 58.000 -0.053 0.000 0.989 170 F CB 1.956 40.806 39.000 -0.250 0.000 1.258 170 F HN 0.544 nan 8.300 nan 0.000 0.451 171 S N 4.377 119.231 115.700 -1.410 0.000 3.524 171 S HA -0.053 4.416 4.470 -0.001 0.000 0.377 171 S C 1.028 174.988 174.600 -1.066 0.000 0.949 171 S CA 1.762 59.168 58.200 -1.323 0.000 1.264 171 S CB -1.618 60.715 63.200 -1.445 0.000 0.918 171 S HN 2.631 nan 8.310 nan 0.000 0.517 172 G N 0.507 108.312 108.800 -1.659 0.000 2.148 172 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.254 172 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.254 172 G C -0.086 174.546 174.900 -0.448 0.000 0.981 172 G CA 0.679 45.277 45.100 -0.837 0.000 0.670 172 G HN 0.898 nan 8.290 nan 0.000 0.528 173 R N -1.158 119.077 120.500 -0.442 0.000 2.771 173 R HA 0.684 5.023 4.340 -0.001 0.000 0.274 173 R C -0.407 175.925 176.300 0.055 0.000 0.987 173 R CA -0.994 55.017 56.100 -0.148 0.000 0.908 173 R CB 1.562 31.681 30.300 -0.302 0.000 1.213 173 R HN 0.147 nan 8.270 nan 0.000 0.468 174 I N 2.676 123.310 120.570 0.106 0.000 2.304 174 I HA 0.253 4.422 4.170 -0.001 0.000 0.291 174 I C -0.721 175.501 176.117 0.176 0.000 1.018 174 I CA -0.432 60.975 61.300 0.178 0.000 1.260 174 I CB 0.490 38.597 38.000 0.179 0.000 1.390 174 I HN 0.361 nan 8.210 nan 0.000 0.475 175 Y N 4.726 125.071 120.300 0.076 0.000 2.310 175 Y HA 0.480 5.029 4.550 -0.001 0.000 0.326 175 Y C 0.912 176.923 175.900 0.184 0.000 1.151 175 Y CA -0.251 57.901 58.100 0.087 0.000 1.195 175 Y CB 1.726 40.123 38.460 -0.106 0.000 1.210 175 Y HN 0.587 nan 8.280 nan 0.000 0.483 176 T N -1.382 113.394 114.554 0.371 0.000 2.778 176 T HA 0.551 4.900 4.350 -0.001 0.000 0.293 176 T C -1.506 173.249 174.700 0.093 0.000 1.144 176 T CA -0.988 61.284 62.100 0.287 0.000 1.010 176 T CB 1.021 70.082 68.868 0.321 0.000 1.325 176 T HN 0.309 nan 8.240 nan 0.000 0.515 177 Y N 1.581 121.809 120.300 -0.120 0.000 2.352 177 Y HA 0.608 5.157 4.550 -0.001 0.000 0.326 177 Y C 1.082 177.054 175.900 0.121 0.000 1.166 177 Y CA -0.332 57.736 58.100 -0.053 0.000 1.182 177 Y CB 1.504 39.832 38.460 -0.219 0.000 1.216 177 Y HN 0.897 nan 8.280 nan 0.000 0.474 178 N N -0.023 118.834 118.700 0.261 0.000 2.853 178 N HA 0.717 5.456 4.740 -0.001 0.000 0.258 178 N C -0.310 175.336 175.510 0.226 0.000 1.444 178 N CA -0.517 52.689 53.050 0.259 0.000 0.837 178 N CB 2.312 40.919 38.487 0.199 0.000 1.489 178 N HN 0.838 nan 8.380 nan 0.000 0.529 179 G N -0.174 108.768 108.800 0.237 0.000 2.464 179 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.216 179 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.216 179 G C -1.321 173.741 174.900 0.269 0.000 1.186 179 G CA -0.147 45.082 45.100 0.214 0.000 1.010 179 G HN 0.822 nan 8.290 nan 0.000 0.585 180 T N 1.276 115.949 114.554 0.199 0.000 3.031 180 T HA 0.625 4.974 4.350 -0.001 0.000 0.305 180 T C 0.348 175.124 174.700 0.127 0.000 0.985 180 T CA 0.407 62.627 62.100 0.200 0.000 1.008 180 T CB 1.216 70.158 68.868 0.125 0.000 1.005 180 T HN 1.497 nan 8.240 nan 0.000 0.444 181 T N 1.537 116.167 114.554 0.125 0.000 2.932 181 T HA 0.230 4.579 4.350 -0.001 0.000 0.312 181 T C -1.838 172.872 174.700 0.016 0.000 1.071 181 T CA -1.035 61.084 62.100 0.031 0.000 1.128 181 T CB 0.451 69.328 68.868 0.015 0.000 0.984 181 T HN 0.269 nan 8.240 nan 0.000 0.549 182 P HA 0.247 nan 4.420 nan 0.000 0.249 182 P C -0.248 176.997 177.300 -0.091 0.000 1.583 182 P CA -0.320 62.675 63.100 -0.175 0.000 0.988 182 P CB -0.065 31.508 31.700 -0.212 0.000 1.530 183 N N 0.083 118.776 118.700 -0.012 0.000 2.480 183 N HA 0.202 4.941 4.740 -0.001 0.000 0.281 183 N C 0.121 175.664 175.510 0.055 0.000 1.381 183 N CA -0.236 52.828 53.050 0.024 0.000 0.903 183 N CB 1.229 39.737 38.487 0.036 0.000 1.274 183 N HN 0.103 nan 8.380 nan 0.000 0.505 184 A N 0.324 123.181 122.820 0.060 0.000 2.425 184 A HA 0.414 4.733 4.320 -0.001 0.000 0.242 184 A C 0.745 178.424 177.584 0.158 0.000 1.077 184 A CA 0.487 52.602 52.037 0.130 0.000 0.781 184 A CB 0.647 19.731 19.000 0.141 0.000 1.020 184 A HN 0.151 nan 8.150 nan 0.000 0.494 185 T N -0.859 113.795 114.554 0.166 0.000 2.693 185 T HA 0.714 5.063 4.350 -0.001 0.000 0.278 185 T C 0.058 174.754 174.700 -0.007 0.000 0.994 185 T CA 0.236 62.395 62.100 0.097 0.000 1.033 185 T CB 1.186 70.091 68.868 0.061 0.000 1.342 185 T HN 1.209 nan 8.240 nan 0.000 0.538 186 T N -0.826 113.667 114.554 -0.102 0.000 2.929 186 T HA 0.799 5.148 4.350 -0.001 0.000 0.284 186 T C 0.180 174.889 174.700 0.015 0.000 1.014 186 T CA -0.502 61.510 62.100 -0.146 0.000 1.051 186 T CB 1.288 70.122 68.868 -0.056 0.000 1.028 186 T HN 0.858 nan 8.240 nan 0.000 0.485 187 G N 0.568 109.363 108.800 -0.007 0.000 2.658 187 G HA2 0.708 4.668 3.960 -0.001 0.000 0.292 187 G HA3 0.708 4.668 3.960 -0.001 0.000 0.292 187 G C -1.773 172.949 174.900 -0.296 0.000 1.320 187 G CA -1.224 43.758 45.100 -0.196 0.000 0.933 187 G HN 0.999 nan 8.290 nan 0.000 0.476 188 Y N -1.924 118.010 120.300 -0.611 0.000 2.615 188 Y HA 0.777 5.327 4.550 -0.001 0.000 0.341 188 Y C -1.976 173.438 175.900 -0.811 0.000 1.089 188 Y CA -2.322 55.317 58.100 -0.768 0.000 1.049 188 Y CB 1.581 39.349 38.460 -1.153 0.000 1.296 188 Y HN 0.481 nan 8.280 nan 0.000 0.470 189 Y N 0.551 120.819 120.300 -0.054 0.000 2.349 189 Y HA 0.489 5.038 4.550 -0.001 0.000 0.324 189 Y C -0.164 175.733 175.900 -0.006 0.000 1.005 189 Y CA -1.132 56.936 58.100 -0.053 0.000 1.240 189 Y CB 2.065 40.490 38.460 -0.059 0.000 1.117 189 Y HN 0.686 nan 8.280 nan 0.000 0.463 190 S N 2.376 118.151 115.700 0.125 0.000 2.544 190 S HA 0.214 4.684 4.470 -0.001 0.000 0.290 190 S C 0.004 174.623 174.600 0.031 0.000 1.276 190 S CA 0.145 58.371 58.200 0.044 0.000 1.075 190 S CB 0.074 63.291 63.200 0.028 0.000 0.849 190 S HN 0.576 nan 8.310 nan 0.000 0.494 191 T N 3.214 117.773 114.554 0.008 0.000 2.949 191 T HA 0.255 4.605 4.350 -0.001 0.000 0.300 191 T C -0.075 174.631 174.700 0.011 0.000 0.988 191 T CA -0.710 61.395 62.100 0.008 0.000 0.993 191 T CB 1.285 70.172 68.868 0.032 0.000 0.984 191 T HN 0.484 nan 8.240 nan 0.000 0.442 192 T N 4.417 118.956 114.554 -0.025 0.000 2.934 192 T HA 0.047 4.397 4.350 -0.001 0.000 0.306 192 T C 0.763 175.451 174.700 -0.019 0.000 1.042 192 T CA -0.053 62.032 62.100 -0.025 0.000 1.145 192 T CB -0.121 68.716 68.868 -0.051 0.000 0.982 192 T HN 0.689 nan 8.240 nan 0.000 0.544 193 N N 1.223 119.928 118.700 0.008 0.000 2.688 193 N HA -0.213 4.526 4.740 -0.001 0.000 0.258 193 N C 0.573 176.058 175.510 -0.041 0.000 1.016 193 N CA 0.934 53.975 53.050 -0.016 0.000 0.747 193 N CB -1.494 36.954 38.487 -0.065 0.000 0.895 193 N HN 0.908 nan 8.380 nan 0.000 0.543 194 Y N -0.403 119.841 120.300 -0.094 0.000 2.256 194 Y HA -0.147 4.403 4.550 -0.001 0.000 0.288 194 Y C 1.390 177.238 175.900 -0.087 0.000 1.155 194 Y CA 1.732 59.777 58.100 -0.091 0.000 1.203 194 Y CB -0.522 37.888 38.460 -0.083 0.000 0.980 194 Y HN 0.157 nan 8.280 nan 0.000 0.530 195 D N 0.555 120.367 120.400 -0.979 0.000 2.263 195 D HA -0.144 4.496 4.640 -0.001 0.000 0.208 195 D C 2.023 178.098 176.300 -0.374 0.000 0.971 195 D CA 2.009 55.541 54.000 -0.781 0.000 0.867 195 D CB -0.407 40.026 40.800 -0.612 0.000 0.929 195 D HN 0.661 nan 8.370 nan 0.000 0.492 196 T N -1.966 112.422 114.554 -0.276 0.000 3.113 196 T HA 0.066 4.416 4.350 -0.001 0.000 0.256 196 T C 0.857 175.448 174.700 -0.182 0.000 1.131 196 T CA -0.304 61.680 62.100 -0.193 0.000 1.074 196 T CB -0.364 68.411 68.868 -0.155 0.000 0.944 196 T HN -0.119 nan 8.240 nan 0.000 0.516 197 V N 3.875 123.675 119.914 -0.189 0.000 2.475 197 V HA 0.107 4.226 4.120 -0.001 0.000 0.292 197 V C 0.086 176.065 176.094 -0.193 0.000 1.003 197 V CA -0.277 61.920 62.300 -0.172 0.000 1.120 197 V CB -0.536 31.210 31.823 -0.127 0.000 0.937 197 V HN 0.532 nan 8.190 nan 0.000 0.476 198 N N 5.995 124.594 118.700 -0.169 0.000 2.473 198 N HA 0.629 5.369 4.740 -0.001 0.000 0.291 198 N C -0.540 174.865 175.510 -0.174 0.000 1.083 198 N CA -0.367 52.572 53.050 -0.185 0.000 0.951 198 N CB 1.917 40.342 38.487 -0.104 0.000 1.164 198 N HN 0.546 nan 8.380 nan 0.000 0.480 199 M N 0.427 119.838 119.600 -0.315 0.000 2.530 199 M HA 0.328 4.808 4.480 -0.001 0.000 0.307 199 M C -0.620 175.556 176.300 -0.207 0.000 1.161 199 M CA -0.610 54.524 55.300 -0.277 0.000 0.903 199 M CB 2.342 34.668 32.600 -0.457 0.000 1.711 199 M HN 0.212 nan 8.290 nan 0.000 0.451 200 T N 1.056 115.510 114.554 -0.166 0.000 2.772 200 T HA 0.312 4.661 4.350 -0.001 0.000 0.288 200 T C -0.440 174.000 174.700 -0.432 0.000 0.994 200 T CA -0.445 61.473 62.100 -0.303 0.000 0.951 200 T CB 1.198 69.783 68.868 -0.472 0.000 0.933 200 T HN 0.614 nan 8.240 nan 0.000 0.447 201 S N 2.249 117.794 115.700 -0.259 0.000 2.489 201 S HA 0.398 4.867 4.470 -0.001 0.000 0.277 201 S C 0.219 174.664 174.600 -0.259 0.000 1.230 201 S CA -0.703 57.396 58.200 -0.169 0.000 1.053 201 S CB -0.038 63.108 63.200 -0.091 0.000 0.955 201 S HN 0.551 nan 8.310 nan 0.000 0.488 202 F N 3.243 123.261 119.950 0.113 0.000 2.693 202 F HA 0.264 4.790 4.527 -0.001 0.000 0.303 202 F C 1.107 176.975 175.800 0.114 0.000 1.097 202 F CA -0.510 57.548 58.000 0.098 0.000 1.330 202 F CB -0.180 38.859 39.000 0.065 0.000 1.067 202 F HN 0.652 nan 8.300 nan 0.000 0.565 203 C N -2.882 116.575 119.300 0.261 0.000 3.154 203 C HA 0.555 5.014 4.460 -0.001 0.000 0.312 203 C C -0.359 174.774 174.990 0.239 0.000 1.349 203 C CA -1.447 57.704 59.018 0.222 0.000 1.518 203 C CB 1.022 28.894 27.740 0.220 0.000 1.934 203 C HN 0.007 nan 8.230 nan 0.000 0.462 204 D N 1.342 121.831 120.400 0.149 0.000 2.472 204 D HA 0.446 5.085 4.640 -0.001 0.000 0.237 204 D C -0.301 176.100 176.300 0.168 0.000 1.141 204 D CA 0.887 54.919 54.000 0.052 0.000 0.875 204 D CB 0.219 40.992 40.800 -0.046 0.000 1.192 204 D HN 0.661 nan 8.370 nan 0.000 0.450 205 F N -0.293 119.601 119.950 -0.092 0.000 2.643 205 F HA 0.650 5.177 4.527 -0.000 0.000 0.314 205 F C -1.534 174.177 175.800 -0.149 0.000 1.096 205 F CA -1.199 56.798 58.000 -0.005 0.000 0.953 205 F CB 1.010 40.048 39.000 0.064 0.000 1.345 205 F HN 0.130 nan 8.300 nan 0.000 0.468 206 Y N 1.128 121.612 120.300 0.306 0.000 2.602 206 Y HA 0.750 5.299 4.550 -0.002 0.000 0.342 206 Y C -0.507 175.600 175.900 0.345 0.000 1.029 206 Y CA -1.380 56.862 58.100 0.237 0.000 1.080 206 Y CB 2.142 40.681 38.460 0.132 0.000 1.284 206 Y HN 0.517 nan 8.280 nan 0.000 0.485 207 I N 3.309 124.153 120.570 0.457 0.000 2.406 207 I HA 0.485 4.655 4.170 -0.001 0.000 0.290 207 I C -1.072 175.295 176.117 0.417 0.000 0.999 207 I CA -0.479 61.060 61.300 0.398 0.000 1.124 207 I CB 1.451 39.589 38.000 0.231 0.000 1.289 207 I HN 0.348 nan 8.210 nan 0.000 0.441 208 I N 7.575 128.425 120.570 0.467 0.000 2.498 208 I HA 0.400 4.569 4.170 -0.001 0.000 0.290 208 I C -2.386 173.966 176.117 0.390 0.000 1.032 208 I CA -2.107 59.434 61.300 0.402 0.000 1.073 208 I CB 2.476 40.689 38.000 0.356 0.000 1.251 208 I HN 0.270 nan 8.210 nan 0.000 0.426 209 P HA 0.103 nan 4.420 nan 0.000 0.272 209 P C 0.248 177.490 177.300 -0.096 0.000 1.223 209 P CA -0.337 62.661 63.100 -0.168 0.000 0.784 209 P CB 1.096 32.740 31.700 -0.093 0.000 0.923 210 R N 2.666 122.996 120.500 -0.283 0.000 2.127 210 R HA -0.201 4.139 4.340 -0.001 0.000 0.238 210 R C 1.668 177.904 176.300 -0.107 0.000 1.134 210 R CA 2.184 58.180 56.100 -0.172 0.000 0.975 210 R CB -0.628 29.417 30.300 -0.426 0.000 0.865 210 R HN 0.543 nan 8.270 nan 0.000 0.447 211 N N -0.221 118.404 118.700 -0.125 0.000 2.519 211 N HA -0.155 4.584 4.740 -0.001 0.000 0.186 211 N C 0.608 176.090 175.510 -0.046 0.000 1.062 211 N CA 0.918 53.919 53.050 -0.082 0.000 0.910 211 N CB 0.020 38.465 38.487 -0.069 0.000 0.958 211 N HN 0.228 nan 8.380 nan 0.000 0.445 212 Q N 0.057 119.846 119.800 -0.018 0.000 2.201 212 Q HA 0.089 4.428 4.340 -0.001 0.000 0.217 212 Q C 0.747 176.720 176.000 -0.045 0.000 0.860 212 Q CA -0.028 55.763 55.803 -0.019 0.000 0.984 212 Q CB 0.419 29.169 28.738 0.021 0.000 1.095 212 Q HN 0.699 nan 8.270 nan 0.000 0.477 213 E N 1.396 121.583 120.200 -0.021 0.000 2.118 213 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 213 E C 0.937 177.438 176.600 -0.165 0.000 0.992 213 E CA 1.135 57.494 56.400 -0.070 0.000 0.804 213 E CB 0.334 30.078 29.700 0.074 0.000 0.741 213 E HN 0.405 nan 8.360 nan 0.000 0.458 214 E N 0.056 120.181 120.200 -0.126 0.000 2.153 214 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 214 E C 1.969 178.439 176.600 -0.217 0.000 0.988 214 E CA 0.899 57.218 56.400 -0.135 0.000 0.811 214 E CB 0.022 29.665 29.700 -0.094 0.000 0.746 214 E HN -0.003 nan 8.360 nan 0.000 0.466 215 K N 1.131 121.365 120.400 -0.277 0.000 2.062 215 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 215 K C 2.044 178.158 176.600 -0.810 0.000 1.051 215 K CA 0.867 56.857 56.287 -0.495 0.000 0.941 215 K CB -0.873 31.388 32.500 -0.398 0.000 0.719 215 K HN 0.148 nan 8.250 nan 0.000 0.440 216 C N 0.584 119.573 119.300 -0.519 0.000 2.413 216 C HA -0.122 4.337 4.460 -0.001 0.000 0.276 216 C C 2.356 177.047 174.990 -0.498 0.000 1.236 216 C CA 1.933 60.691 59.018 -0.432 0.000 1.735 216 C CB -1.194 26.277 27.740 -0.448 0.000 2.031 216 C HN 0.607 nan 8.230 nan 0.000 0.474 217 T N -0.016 114.296 114.554 -0.404 0.000 2.788 217 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 217 T C 1.766 176.313 174.700 -0.255 0.000 1.044 217 T CA 1.825 63.746 62.100 -0.299 0.000 1.139 217 T CB -0.457 68.379 68.868 -0.054 0.000 0.867 217 T HN 0.747 nan 8.240 nan 0.000 0.454 218 E N -0.206 119.838 120.200 -0.260 0.000 2.106 218 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 218 E C 1.773 178.332 176.600 -0.067 0.000 0.984 218 E CA 0.995 57.320 56.400 -0.125 0.000 0.806 218 E CB -0.084 29.495 29.700 -0.203 0.000 0.750 218 E HN 0.558 nan 8.360 nan 0.000 0.458 219 Y N 0.707 120.925 120.300 -0.136 0.000 2.181 219 Y HA -0.206 4.344 4.550 -0.001 0.000 0.288 219 Y C 2.357 178.132 175.900 -0.209 0.000 1.146 219 Y CA 0.494 58.500 58.100 -0.157 0.000 1.164 219 Y CB -0.530 37.812 38.460 -0.197 0.000 0.982 219 Y HN 0.123 nan 8.280 nan 0.000 0.515 220 I N 0.370 120.814 120.570 -0.210 0.000 2.163 220 I HA -0.309 3.860 4.170 -0.001 0.000 0.243 220 I C 1.787 177.782 176.117 -0.203 0.000 1.085 220 I CA 1.496 62.598 61.300 -0.330 0.000 1.347 220 I CB -1.112 36.434 38.000 -0.757 0.000 1.044 220 I HN 0.309 nan 8.210 nan 0.000 0.408 221 N N -0.290 118.269 118.700 -0.236 0.000 2.300 221 N HA -0.109 4.630 4.740 -0.001 0.000 0.179 221 N C 1.590 176.790 175.510 -0.518 0.000 1.016 221 N CA 1.073 53.898 53.050 -0.376 0.000 0.876 221 N CB -0.025 38.168 38.487 -0.491 0.000 0.979 221 N HN 0.532 nan 8.380 nan 0.000 0.432 222 H N -1.470 117.599 119.070 -0.002 0.000 3.457 222 H HA 0.318 4.873 4.556 -0.001 0.000 0.255 222 H C 1.053 176.399 175.328 0.030 0.000 1.082 222 H CA 0.651 56.709 56.048 0.017 0.000 1.189 222 H CB 1.465 31.232 29.762 0.008 0.000 1.511 222 H HN 0.160 nan 8.280 nan 0.000 0.527 223 G N 1.277 110.151 108.800 0.123 0.000 2.710 223 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.668 223 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.668 223 G C -0.457 174.494 174.900 0.084 0.000 1.320 223 G CA -0.385 44.756 45.100 0.069 0.000 0.860 223 G HN 0.120 nan 8.290 nan 0.000 0.538 224 L N 0.000 121.183 121.223 -0.066 0.000 2.949 224 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 224 L CA 0.000 54.734 54.840 -0.176 0.000 0.813 224 L CB 0.000 41.848 42.059 -0.351 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502