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 2r2c_1_B DATA FIRST_RESID 53 DATA SEQUENCE AKINIFAVAE YTDTQKIKVT VKGKILEGNT LPKSXVQVYL LEDXXXXXXX DATA SEQUENCE XXXXXXXXXX XXHVLRGAVN GIWGEEFVNL KDYLYTYAVE PLSGXSFVAE DATA SEQUENCE NYSIVAFVYD VQTFEVYDVV HVKINPQS 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 53 A HA 0.000 nan 4.320 nan 0.000 0.244 53 A C 0.000 177.574 177.584 -0.016 0.000 1.274 53 A CA 0.000 52.040 52.037 0.005 0.000 0.836 53 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 54 K N 0.926 121.299 120.400 -0.045 0.000 2.370 54 K HA 0.508 4.828 4.320 0.000 0.000 0.194 54 K C 0.269 176.820 176.600 -0.082 0.000 1.070 54 K CA 0.782 57.014 56.287 -0.093 0.000 0.998 54 K CB 1.020 33.392 32.500 -0.213 0.000 0.911 54 K HN 0.671 nan 8.250 nan 0.000 0.533 55 I N 0.268 120.792 120.570 -0.076 0.000 2.841 55 I HA 0.220 4.390 4.170 0.000 0.000 0.298 55 I C -2.157 173.917 176.117 -0.073 0.000 1.304 55 I CA -0.887 60.370 61.300 -0.071 0.000 1.019 55 I CB 2.435 40.325 38.000 -0.184 0.000 1.282 55 I HN -0.018 nan 8.210 nan 0.000 0.432 56 N N 5.721 124.386 118.700 -0.058 0.000 2.342 56 N HA 0.560 5.300 4.740 0.000 0.000 0.293 56 N C -1.307 173.995 175.510 -0.347 0.000 1.026 56 N CA -0.547 52.359 53.050 -0.241 0.000 0.857 56 N CB 2.355 40.694 38.487 -0.247 0.000 1.256 56 N HN 0.359 nan 8.380 nan 0.000 0.484 57 I N 2.515 122.819 120.570 -0.443 0.000 2.460 57 I HA 0.540 4.710 4.170 0.000 0.000 0.298 57 I C -1.487 174.330 176.117 -0.499 0.000 0.989 57 I CA -0.509 60.629 61.300 -0.271 0.000 1.173 57 I CB 0.443 38.382 38.000 -0.102 0.000 1.338 57 I HN 0.394 nan 8.210 nan 0.000 0.456 58 F N 5.666 125.670 119.950 0.090 0.000 2.576 58 F HA 0.867 5.394 4.527 0.000 0.000 0.313 58 F C -0.024 175.827 175.800 0.085 0.000 1.078 58 F CA -0.582 57.466 58.000 0.079 0.000 0.921 58 F CB 1.991 41.036 39.000 0.075 0.000 1.232 58 F HN 0.552 nan 8.300 nan 0.000 0.459 59 A N 1.229 124.201 122.820 0.253 0.000 2.594 59 A HA 0.870 5.190 4.320 0.000 0.000 0.295 59 A C -2.084 175.583 177.584 0.138 0.000 1.071 59 A CA -0.744 51.398 52.037 0.175 0.000 0.685 59 A CB 1.681 20.762 19.000 0.135 0.000 1.285 59 A HN 0.542 nan 8.150 nan 0.000 0.405 60 V N 0.447 120.427 119.914 0.109 0.000 2.760 60 V HA 0.824 4.944 4.120 0.000 0.000 0.309 60 V C 0.104 176.236 176.094 0.064 0.000 1.077 60 V CA -0.015 62.332 62.300 0.078 0.000 0.910 60 V CB 1.685 33.547 31.823 0.065 0.000 1.008 60 V HN 1.715 nan 8.190 nan 0.000 0.424 61 A N 4.160 127.005 122.820 0.042 0.000 2.401 61 A HA 1.012 5.332 4.320 0.000 0.000 0.310 61 A C -0.722 176.852 177.584 -0.016 0.000 1.075 61 A CA -0.539 51.506 52.037 0.013 0.000 0.746 61 A CB 1.751 20.751 19.000 0.000 0.000 1.277 61 A HN 0.991 nan 8.150 nan 0.000 0.425 62 E N 0.648 120.819 120.200 -0.048 0.000 2.390 62 E HA 0.465 4.815 4.350 0.000 0.000 0.280 62 E C -1.898 174.648 176.600 -0.089 0.000 0.992 62 E CA -0.770 55.607 56.400 -0.039 0.000 0.790 62 E CB 0.761 30.485 29.700 0.040 0.000 1.248 62 E HN 0.469 nan 8.360 nan 0.000 0.447 63 Y N 1.113 121.465 120.300 0.086 0.000 2.359 63 Y HA 0.145 4.696 4.550 0.000 0.000 0.330 63 Y C 1.695 177.632 175.900 0.063 0.000 1.143 63 Y CA 1.022 59.172 58.100 0.083 0.000 1.318 63 Y CB 1.619 40.139 38.460 0.100 0.000 1.234 63 Y HN 0.775 nan 8.280 nan 0.000 0.522 64 T N -2.606 112.072 114.554 0.207 0.000 2.985 64 T HA 0.234 4.585 4.350 0.000 0.000 0.254 64 T C -0.090 174.676 174.700 0.110 0.000 1.021 64 T CA 0.119 62.295 62.100 0.127 0.000 0.957 64 T CB 0.341 69.260 68.868 0.085 0.000 1.047 64 T HN 0.526 nan 8.240 nan 0.000 0.511 65 D N -0.708 119.774 120.400 0.136 0.000 2.692 65 D HA 0.309 4.949 4.640 0.000 0.000 0.290 65 D C 0.888 177.229 176.300 0.068 0.000 1.281 65 D CA -0.253 53.792 54.000 0.075 0.000 0.804 65 D CB 1.328 42.150 40.800 0.036 0.000 1.331 65 D HN -0.168 nan 8.370 nan 0.000 0.432 66 T N 0.302 114.849 114.554 -0.011 0.000 2.620 66 T HA -0.224 4.126 4.350 0.000 0.000 0.267 66 T C 0.960 175.553 174.700 -0.177 0.000 1.044 66 T CA 1.699 63.752 62.100 -0.078 0.000 1.161 66 T CB -0.129 68.689 68.868 -0.084 0.000 0.862 66 T HN 0.377 nan 8.240 nan 0.000 0.438 67 Q N 0.053 119.724 119.800 -0.216 0.000 2.129 67 Q HA 0.281 4.621 4.340 0.000 0.000 0.274 67 Q C -0.739 175.227 176.000 -0.057 0.000 0.854 67 Q CA -0.091 55.502 55.803 -0.350 0.000 1.123 67 Q CB 0.822 29.140 28.738 -0.700 0.000 1.226 67 Q HN 0.347 nan 8.270 nan 0.000 0.454 68 K N 1.625 122.092 120.400 0.112 0.000 2.324 68 K HA 0.597 4.917 4.320 0.000 0.000 0.253 68 K C -0.624 176.074 176.600 0.162 0.000 0.932 68 K CA -0.581 55.766 56.287 0.100 0.000 0.799 68 K CB 2.303 34.835 32.500 0.053 0.000 1.154 68 K HN 0.129 nan 8.250 nan 0.000 0.425 69 I N -1.544 119.082 120.570 0.092 0.000 3.002 69 I HA 0.589 4.759 4.170 0.000 0.000 0.310 69 I C -1.198 174.957 176.117 0.064 0.000 1.087 69 I CA -0.963 60.343 61.300 0.011 0.000 1.017 69 I CB 2.190 40.121 38.000 -0.115 0.000 1.226 69 I HN 0.447 nan 8.210 nan 0.000 0.443 70 K N 3.258 123.683 120.400 0.041 0.000 2.378 70 K HA 0.757 5.077 4.320 0.000 0.000 0.252 70 K C -2.119 174.521 176.600 0.067 0.000 0.931 70 K CA -0.613 55.718 56.287 0.072 0.000 0.794 70 K CB 2.499 35.032 32.500 0.056 0.000 1.181 70 K HN 0.648 nan 8.250 nan 0.000 0.425 71 V N 2.736 122.718 119.914 0.113 0.000 2.638 71 V HA 0.428 4.548 4.120 0.000 0.000 0.306 71 V C -0.651 175.511 176.094 0.114 0.000 1.052 71 V CA -0.764 61.612 62.300 0.126 0.000 0.885 71 V CB 1.822 33.757 31.823 0.188 0.000 0.999 71 V HN 0.988 nan 8.190 nan 0.000 0.424 72 T N 1.581 116.189 114.554 0.091 0.000 2.841 72 T HA 0.869 5.220 4.350 0.000 0.000 0.283 72 T C -0.857 173.920 174.700 0.128 0.000 1.000 72 T CA -0.722 61.420 62.100 0.070 0.000 0.977 72 T CB 1.797 70.689 68.868 0.039 0.000 0.979 72 T HN 0.364 nan 8.240 nan 0.000 0.446 73 V N 2.356 122.373 119.914 0.172 0.000 2.876 73 V HA 0.803 4.924 4.120 0.000 0.000 0.312 73 V C -0.477 175.815 176.094 0.331 0.000 1.085 73 V CA -0.919 61.527 62.300 0.243 0.000 0.945 73 V CB 2.151 34.114 31.823 0.233 0.000 1.017 73 V HN 1.108 nan 8.190 nan 0.000 0.428 74 K N 1.665 122.275 120.400 0.349 0.000 2.543 74 K HA 0.697 5.018 4.320 0.000 0.000 0.255 74 K C -0.671 176.224 176.600 0.491 0.000 0.934 74 K CA -0.376 56.136 56.287 0.375 0.000 0.810 74 K CB 2.324 34.955 32.500 0.219 0.000 1.315 74 K HN 0.960 nan 8.250 nan 0.000 0.433 75 G N 2.370 111.501 108.800 0.553 0.000 2.453 75 G HA2 0.512 4.473 3.960 0.000 0.000 0.323 75 G HA3 0.512 4.473 3.960 0.000 0.000 0.323 75 G C -1.592 173.639 174.900 0.551 0.000 1.198 75 G CA -0.524 44.939 45.100 0.605 0.000 0.959 75 G HN 0.473 nan 8.290 nan 0.000 0.482 76 K N 1.944 122.620 120.400 0.459 0.000 2.578 76 K HA 0.435 4.755 4.320 0.000 0.000 0.250 76 K C -0.535 176.215 176.600 0.250 0.000 0.955 76 K CA -0.717 55.777 56.287 0.345 0.000 0.825 76 K CB 1.415 34.114 32.500 0.332 0.000 1.151 76 K HN 0.419 nan 8.250 nan 0.000 0.432 77 I N 5.205 125.908 120.570 0.223 0.000 2.588 77 I HA 0.070 4.240 4.170 0.000 0.000 0.283 77 I C 0.248 176.416 176.117 0.084 0.000 1.119 77 I CA -0.454 60.921 61.300 0.125 0.000 1.419 77 I CB 0.603 38.680 38.000 0.128 0.000 1.394 77 I HN 0.477 nan 8.210 nan 0.000 0.562 78 L N 5.813 127.064 121.223 0.047 0.000 2.380 78 L HA 0.148 4.488 4.340 0.000 0.000 0.273 78 L C 0.830 177.716 176.870 0.027 0.000 1.138 78 L CA -0.109 54.756 54.840 0.041 0.000 0.832 78 L CB 0.418 42.493 42.059 0.026 0.000 1.124 78 L HN 0.615 nan 8.230 nan 0.000 0.454 79 E N 2.271 122.489 120.200 0.029 0.000 2.502 79 E HA 0.009 4.360 4.350 0.000 0.000 0.261 79 E C 1.038 177.644 176.600 0.011 0.000 0.974 79 E CA 0.861 57.273 56.400 0.019 0.000 0.936 79 E CB 0.305 30.016 29.700 0.019 0.000 0.926 79 E HN 0.806 nan 8.360 nan 0.000 0.459 80 G N 3.654 112.458 108.800 0.006 0.000 2.159 80 G HA2 -0.253 3.707 3.960 0.000 0.000 0.256 80 G HA3 -0.253 3.707 3.960 0.000 0.000 0.256 80 G C -0.166 174.731 174.900 -0.006 0.000 0.977 80 G CA 0.216 45.317 45.100 0.001 0.000 0.652 80 G HN 0.627 nan 8.290 nan 0.000 0.531 81 N N 0.297 118.991 118.700 -0.010 0.000 2.335 81 N HA 0.655 5.395 4.740 0.000 0.000 0.304 81 N C -0.059 175.433 175.510 -0.030 0.000 1.135 81 N CA 0.354 53.388 53.050 -0.027 0.000 0.817 81 N CB 1.849 40.311 38.487 -0.042 0.000 1.294 81 N HN 0.419 nan 8.380 nan 0.000 0.497 82 T N -1.569 112.955 114.554 -0.050 0.000 2.912 82 T HA 0.626 4.977 4.350 0.000 0.000 0.288 82 T C -0.610 174.022 174.700 -0.112 0.000 1.030 82 T CA -0.751 61.318 62.100 -0.051 0.000 1.020 82 T CB 1.609 70.456 68.868 -0.035 0.000 1.056 82 T HN 0.226 nan 8.240 nan 0.000 0.480 83 L N 2.805 123.966 121.223 -0.104 0.000 2.356 83 L HA 0.637 4.977 4.340 0.000 0.000 0.277 83 L C -2.438 174.370 176.870 -0.104 0.000 0.996 83 L CA -1.871 52.844 54.840 -0.208 0.000 0.822 83 L CB 1.133 43.083 42.059 -0.182 0.000 1.256 83 L HN 0.580 nan 8.230 nan 0.000 0.413 84 P HA 0.044 nan 4.420 nan 0.000 0.270 84 P C -1.138 176.186 177.300 0.039 0.000 1.227 84 P CA -0.386 62.715 63.100 0.002 0.000 0.788 84 P CB 0.337 32.079 31.700 0.070 0.000 0.926 85 K N 1.306 121.729 120.400 0.039 0.000 2.504 85 K HA 0.139 4.459 4.320 0.000 0.000 0.278 85 K C -0.344 176.276 176.600 0.033 0.000 1.025 85 K CA 0.742 57.053 56.287 0.039 0.000 1.093 85 K CB -0.082 32.422 32.500 0.008 0.000 0.873 85 K HN 0.395 nan 8.250 nan 0.000 0.483 89 Q N 4.148 123.591 119.800 -0.595 0.000 2.375 89 Q HA 0.875 5.216 4.340 0.000 0.000 0.271 89 Q C -2.026 173.560 176.000 -0.689 0.000 1.074 89 Q CA -0.655 54.749 55.803 -0.664 0.000 0.808 89 Q CB 2.552 30.776 28.738 -0.857 0.000 1.327 89 Q HN 0.738 nan 8.270 nan 0.000 0.441 90 V N 4.040 123.711 119.914 -0.405 0.000 2.531 90 V HA 0.442 4.562 4.120 0.000 0.000 0.301 90 V C -1.355 174.726 176.094 -0.022 0.000 1.034 90 V CA -0.703 61.468 62.300 -0.215 0.000 0.865 90 V CB 1.248 32.974 31.823 -0.162 0.000 0.995 90 V HN 0.684 nan 8.190 nan 0.000 0.424 91 Y N 3.908 124.184 120.300 -0.040 0.000 2.409 91 Y HA 0.655 5.205 4.550 0.000 0.000 0.339 91 Y C -0.123 175.723 175.900 -0.090 0.000 1.033 91 Y CA -1.888 56.178 58.100 -0.057 0.000 1.094 91 Y CB 1.942 40.414 38.460 0.019 0.000 1.210 91 Y HN 0.543 nan 8.280 nan 0.000 0.456 92 L N 4.663 125.887 121.223 0.002 0.000 2.276 92 L HA 0.553 4.893 4.340 0.000 0.000 0.286 92 L C -1.227 175.685 176.870 0.071 0.000 1.061 92 L CA -0.056 54.783 54.840 -0.003 0.000 0.807 92 L CB 0.122 42.092 42.059 -0.148 0.000 1.177 92 L HN 0.504 nan 8.230 nan 0.000 0.429 93 L N 4.381 125.677 121.223 0.121 0.000 2.330 93 L HA 0.631 4.971 4.340 0.000 0.000 0.271 93 L C -0.404 176.543 176.870 0.128 0.000 1.013 93 L CA -0.687 54.210 54.840 0.095 0.000 0.816 93 L CB 1.932 43.994 42.059 0.004 0.000 1.287 93 L HN 0.599 nan 8.230 nan 0.000 0.435 94 E N 1.068 121.292 120.200 0.040 0.000 2.234 94 E HA 0.200 4.551 4.350 0.000 0.000 0.266 94 E C -1.423 175.145 176.600 -0.052 0.000 0.877 94 E CA -0.671 55.622 56.400 -0.179 0.000 0.758 94 E CB 2.177 31.649 29.700 -0.381 0.000 1.170 94 E HN 0.508 nan 8.360 nan 0.000 0.415 116 V N 3.067 123.015 119.914 0.056 0.000 2.555 116 V HA 0.331 4.451 4.120 0.000 0.000 0.302 116 V C -0.521 175.564 176.094 -0.014 0.000 1.038 116 V CA -0.802 61.497 62.300 -0.002 0.000 0.887 116 V CB 1.716 33.526 31.823 -0.022 0.000 0.991 116 V HN 0.540 nan 8.190 nan 0.000 0.434 117 L N 7.889 129.065 121.223 -0.078 0.000 2.477 117 L HA 0.385 4.725 4.340 0.000 0.000 0.272 117 L C 1.180 178.002 176.870 -0.080 0.000 1.157 117 L CA 0.818 55.567 54.840 -0.153 0.000 0.889 117 L CB 0.397 42.269 42.059 -0.312 0.000 1.158 117 L HN 0.693 nan 8.230 nan 0.000 0.473 118 R N 3.735 124.221 120.500 -0.024 0.000 2.250 118 R HA 0.449 4.789 4.340 0.000 0.000 0.194 118 R C 0.345 176.683 176.300 0.063 0.000 0.927 118 R CA 0.526 56.668 56.100 0.069 0.000 1.052 118 R CB 0.534 30.959 30.300 0.209 0.000 1.055 118 R HN 0.752 nan 8.270 nan 0.000 0.537 119 G N -0.280 108.499 108.800 -0.034 0.000 2.733 119 G HA2 0.471 4.431 3.960 0.000 0.000 0.297 119 G HA3 0.471 4.431 3.960 0.000 0.000 0.297 119 G C -1.540 173.288 174.900 -0.120 0.000 1.452 119 G CA -0.343 44.740 45.100 -0.027 0.000 0.940 119 G HN 0.118 nan 8.290 nan 0.000 0.547 120 A N 1.897 124.699 122.820 -0.030 0.000 2.807 120 A HA 0.524 4.844 4.320 0.000 0.000 0.307 120 A C 1.465 179.045 177.584 -0.006 0.000 1.532 120 A CA -0.249 51.816 52.037 0.047 0.000 1.215 120 A CB 0.074 19.120 19.000 0.077 0.000 1.127 120 A HN 1.112 nan 8.150 nan 0.000 0.543 121 V N 2.181 122.003 119.914 -0.153 0.000 2.332 121 V HA -0.206 3.914 4.120 0.000 0.000 0.248 121 V C 1.810 177.778 176.094 -0.210 0.000 1.055 121 V CA 2.298 64.441 62.300 -0.263 0.000 1.038 121 V CB -0.611 30.990 31.823 -0.369 0.000 0.651 121 V HN 1.044 nan 8.190 nan 0.000 0.450 122 N N -0.083 118.413 118.700 -0.340 0.000 2.401 122 N HA 0.397 5.137 4.740 0.000 0.000 0.264 122 N C 0.219 175.658 175.510 -0.119 0.000 1.238 122 N CA 0.629 53.420 53.050 -0.431 0.000 0.889 122 N CB 0.801 38.685 38.487 -1.004 0.000 1.196 122 N HN 0.510 nan 8.380 nan 0.000 0.511 123 G N 0.177 108.973 108.800 -0.006 0.000 2.479 123 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 123 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 123 G C 0.260 175.242 174.900 0.137 0.000 1.295 123 G CA -0.364 44.788 45.100 0.088 0.000 0.922 123 G HN -0.016 nan 8.290 nan 0.000 0.582 124 I N -1.360 119.323 120.570 0.188 0.000 2.286 124 I HA -0.026 4.144 4.170 0.000 0.000 0.248 124 I C 2.120 178.330 176.117 0.156 0.000 1.115 124 I CA 1.831 63.237 61.300 0.177 0.000 1.392 124 I CB -0.731 37.408 38.000 0.232 0.000 1.065 124 I HN 0.601 nan 8.210 nan 0.000 0.418 125 W N 0.468 121.849 121.300 0.135 0.000 2.993 125 W HA 0.426 5.086 4.660 -0.000 0.000 0.290 125 W C 1.561 178.166 176.519 0.142 0.000 1.203 125 W CA 1.075 58.544 57.345 0.207 0.000 1.582 125 W CB -0.049 29.518 29.460 0.179 0.000 1.033 125 W HN 0.272 nan 8.180 nan 0.000 0.594 126 G N 1.056 109.990 108.800 0.223 0.000 2.527 126 G HA2 -0.224 3.736 3.960 0.000 0.000 0.227 126 G HA3 -0.224 3.736 3.960 0.000 0.000 0.227 126 G C -0.419 174.529 174.900 0.081 0.000 1.291 126 G CA -0.453 44.673 45.100 0.043 0.000 0.904 126 G HN 0.098 nan 8.290 nan 0.000 0.577 127 E N 0.128 120.337 120.200 0.014 0.000 2.312 127 E HA 0.458 4.808 4.350 0.000 0.000 0.267 127 E C -0.294 176.335 176.600 0.048 0.000 0.894 127 E CA -0.734 55.713 56.400 0.078 0.000 0.773 127 E CB 2.240 32.061 29.700 0.200 0.000 1.241 127 E HN 0.662 nan 8.360 nan 0.000 0.432 128 E N 1.759 122.013 120.200 0.090 0.000 2.465 128 E HA -0.049 4.301 4.350 0.000 0.000 0.260 128 E C -1.021 175.674 176.600 0.157 0.000 0.980 128 E CA -0.122 56.325 56.400 0.078 0.000 0.927 128 E CB 0.370 30.099 29.700 0.048 0.000 0.934 128 E HN 0.278 nan 8.360 nan 0.000 0.459 129 F N 5.356 125.311 119.950 0.008 0.000 2.504 129 F HA 0.280 4.807 4.527 0.000 0.000 0.369 129 F C -0.988 174.883 175.800 0.118 0.000 1.082 129 F CA -0.266 57.776 58.000 0.071 0.000 1.216 129 F CB 0.612 39.605 39.000 -0.011 0.000 1.108 129 F HN 0.159 nan 8.300 nan 0.000 0.554 130 V N 6.028 125.452 119.914 -0.817 0.000 2.577 130 V HA 0.175 4.295 4.120 0.000 0.000 0.303 130 V C -0.375 175.119 176.094 -1.001 0.000 1.042 130 V CA -1.273 60.621 62.300 -0.676 0.000 0.872 130 V CB 1.568 33.206 31.823 -0.308 0.000 0.998 130 V HN 0.761 nan 8.190 nan 0.000 0.423 131 N N 3.940 122.207 118.700 -0.721 0.000 2.412 131 N HA 0.143 4.884 4.740 0.000 0.000 0.258 131 N C 0.820 176.214 175.510 -0.194 0.000 1.236 131 N CA 0.649 53.489 53.050 -0.349 0.000 0.882 131 N CB -0.002 38.455 38.487 -0.051 0.000 1.066 131 N HN 0.738 nan 8.380 nan 0.000 0.465 132 L N -1.296 119.896 121.223 -0.051 0.000 5.081 132 L HA -0.335 4.006 4.340 0.000 0.000 0.423 132 L C 0.477 177.292 176.870 -0.092 0.000 1.019 132 L CA 0.761 55.587 54.840 -0.023 0.000 1.223 132 L CB -1.464 40.575 42.059 -0.034 0.000 1.940 132 L HN 0.619 nan 8.230 nan 0.000 0.675 133 K N 1.826 122.113 120.400 -0.189 0.000 2.350 133 K HA 0.150 4.470 4.320 0.000 0.000 0.279 133 K C -0.084 176.313 176.600 -0.337 0.000 1.027 133 K CA -0.247 55.833 56.287 -0.345 0.000 0.969 133 K CB 0.608 32.755 32.500 -0.589 0.000 0.954 133 K HN -0.006 nan 8.250 nan 0.000 0.474 134 D N 3.826 124.031 120.400 -0.324 0.000 2.295 134 D HA 0.103 4.743 4.640 0.000 0.000 0.248 134 D C -0.867 175.203 176.300 -0.382 0.000 1.154 134 D CA 0.124 53.995 54.000 -0.215 0.000 0.857 134 D CB 0.559 41.278 40.800 -0.136 0.000 1.117 134 D HN 0.374 nan 8.370 nan 0.000 0.468 135 Y N 1.394 121.614 120.300 -0.134 0.000 2.331 135 Y HA 0.348 4.898 4.550 -0.000 0.000 0.338 135 Y C 0.144 175.756 175.900 -0.480 0.000 0.992 135 Y CA -1.139 56.768 58.100 -0.321 0.000 1.121 135 Y CB 1.430 39.751 38.460 -0.232 0.000 1.184 135 Y HN 0.199 nan 8.280 nan 0.000 0.469 136 L N 5.156 126.095 121.223 -0.474 0.000 2.325 136 L HA 0.599 4.939 4.340 0.000 0.000 0.281 136 L C -1.953 174.637 176.870 -0.466 0.000 1.004 136 L CA -1.000 53.632 54.840 -0.346 0.000 0.823 136 L CB 0.287 42.252 42.059 -0.156 0.000 1.236 136 L HN 0.442 nan 8.230 nan 0.000 0.415 137 Y N 1.777 122.136 120.300 0.097 0.000 2.536 137 Y HA 0.796 5.346 4.550 -0.000 0.000 0.347 137 Y C 0.432 176.391 175.900 0.097 0.000 1.000 137 Y CA -0.771 57.390 58.100 0.102 0.000 1.051 137 Y CB 2.309 40.833 38.460 0.105 0.000 1.259 137 Y HN 0.684 nan 8.280 nan 0.000 0.468 138 T N -1.420 113.308 114.554 0.289 0.000 2.924 138 T HA 0.749 5.099 4.350 0.000 0.000 0.291 138 T C -1.799 173.067 174.700 0.277 0.000 1.045 138 T CA -0.880 61.348 62.100 0.213 0.000 1.015 138 T CB 2.163 71.108 68.868 0.127 0.000 1.103 138 T HN 0.575 nan 8.240 nan 0.000 0.496 139 Y N -0.014 120.319 120.300 0.054 0.000 2.480 139 Y HA 0.554 5.105 4.550 0.001 0.000 0.329 139 Y C -1.098 174.806 175.900 0.006 0.000 1.127 139 Y CA -0.928 57.192 58.100 0.032 0.000 1.037 139 Y CB 1.800 40.278 38.460 0.031 0.000 1.320 139 Y HN 1.144 nan 8.280 nan 0.000 0.446 140 A N 4.918 127.515 122.820 -0.371 0.000 2.279 140 A HA 0.613 4.933 4.320 0.000 0.000 0.306 140 A C -1.146 176.312 177.584 -0.211 0.000 1.300 140 A CA -0.512 51.381 52.037 -0.239 0.000 0.925 140 A CB -0.164 18.687 19.000 -0.248 0.000 1.152 140 A HN 0.497 nan 8.150 nan 0.000 0.544 141 V N 3.942 123.824 119.914 -0.053 0.000 2.488 141 V HA 0.262 4.382 4.120 0.000 0.000 0.277 141 V C 0.024 176.027 176.094 -0.152 0.000 1.046 141 V CA -0.041 62.233 62.300 -0.045 0.000 0.986 141 V CB 0.761 32.515 31.823 -0.115 0.000 0.989 141 V HN 0.857 nan 8.190 nan 0.000 0.475 142 E N 5.645 125.830 120.200 -0.026 0.000 2.272 142 E HA 0.474 4.824 4.350 0.000 0.000 0.269 142 E C -2.584 174.127 176.600 0.184 0.000 0.877 142 E CA -1.844 54.562 56.400 0.010 0.000 0.755 142 E CB 2.360 32.059 29.700 -0.002 0.000 1.192 142 E HN 0.431 nan 8.360 nan 0.000 0.422 143 P HA 0.202 nan 4.420 nan 0.000 0.274 143 P C 0.110 177.529 177.300 0.198 0.000 1.246 143 P CA -0.418 62.879 63.100 0.329 0.000 0.795 143 P CB 0.852 32.743 31.700 0.318 0.000 1.006 144 L N 0.445 121.771 121.223 0.172 0.000 2.467 144 L HA 0.055 4.395 4.340 0.000 0.000 0.270 144 L C 1.103 178.023 176.870 0.084 0.000 1.205 144 L CA -0.150 54.755 54.840 0.109 0.000 0.828 144 L CB -0.239 41.871 42.059 0.084 0.000 1.101 144 L HN 0.387 nan 8.230 nan 0.000 0.479 145 S N 1.570 117.306 115.700 0.060 0.000 2.593 145 S HA 0.273 4.743 4.470 0.000 0.000 0.300 145 S C 0.611 175.238 174.600 0.044 0.000 1.267 145 S CA 0.406 58.634 58.200 0.046 0.000 1.065 145 S CB 0.073 63.293 63.200 0.033 0.000 0.807 145 S HN 1.026 nan 8.310 nan 0.000 0.499 149 F N 5.309 125.315 119.950 0.093 0.000 2.472 149 F HA 0.656 5.184 4.527 0.001 0.000 0.364 149 F C -0.545 175.342 175.800 0.145 0.000 1.090 149 F CA -0.127 57.961 58.000 0.147 0.000 1.188 149 F CB 0.797 39.847 39.000 0.084 0.000 1.105 149 F HN 0.348 nan 8.300 nan 0.000 0.536 150 V N 8.711 128.339 119.914 -0.476 0.000 2.325 150 V HA 0.359 4.479 4.120 0.000 0.000 0.280 150 V C 0.876 176.633 176.094 -0.562 0.000 1.016 150 V CA -0.086 61.945 62.300 -0.448 0.000 0.818 150 V CB 0.355 32.074 31.823 -0.173 0.000 1.019 150 V HN 1.067 nan 8.190 nan 0.000 0.434 151 A N 3.399 125.732 122.820 -0.812 0.000 1.917 151 A HA -0.159 4.162 4.320 0.000 0.000 0.219 151 A C 1.806 179.461 177.584 0.119 0.000 1.182 151 A CA 1.943 53.726 52.037 -0.425 0.000 0.633 151 A CB -0.143 18.607 19.000 -0.415 0.000 0.819 151 A HN 0.783 nan 8.150 nan 0.000 0.448 152 E N 0.211 120.423 120.200 0.020 0.000 2.482 152 E HA -0.008 4.342 4.350 0.000 0.000 0.196 152 E C 1.076 177.722 176.600 0.076 0.000 1.047 152 E CA 0.376 56.829 56.400 0.088 0.000 0.869 152 E CB -0.092 29.626 29.700 0.030 0.000 0.836 152 E HN 0.545 nan 8.360 nan 0.000 0.520 153 N N -0.396 118.316 118.700 0.020 0.000 2.412 153 N HA -0.016 4.724 4.740 0.000 0.000 0.184 153 N C -0.626 174.803 175.510 -0.135 0.000 1.101 153 N CA 0.324 53.316 53.050 -0.097 0.000 0.881 153 N CB 0.198 38.541 38.487 -0.240 0.000 0.969 153 N HN 0.206 nan 8.380 nan 0.000 0.459 154 Y N 0.065 120.439 120.300 0.124 0.000 2.352 154 Y HA 0.435 4.985 4.550 0.000 0.000 0.326 154 Y C 0.949 176.930 175.900 0.136 0.000 1.166 154 Y CA -0.714 57.482 58.100 0.159 0.000 1.182 154 Y CB 1.397 39.989 38.460 0.220 0.000 1.216 154 Y HN -0.151 nan 8.280 nan 0.000 0.474 155 S N 1.957 117.822 115.700 0.275 0.000 2.671 155 S HA 0.732 5.202 4.470 0.000 0.000 0.277 155 S C -1.745 172.964 174.600 0.183 0.000 1.165 155 S CA -0.888 57.430 58.200 0.196 0.000 0.822 155 S CB 1.855 65.181 63.200 0.210 0.000 1.150 155 S HN 0.380 nan 8.310 nan 0.000 0.479 156 I N 1.546 122.222 120.570 0.178 0.000 2.498 156 I HA 0.595 4.765 4.170 0.000 0.000 0.290 156 I C -0.795 175.450 176.117 0.213 0.000 1.032 156 I CA -0.846 60.541 61.300 0.146 0.000 1.073 156 I CB 1.759 39.813 38.000 0.090 0.000 1.251 156 I HN 0.698 nan 8.210 nan 0.000 0.426 157 V N 6.144 126.137 119.914 0.132 0.000 2.555 157 V HA 0.901 5.021 4.120 0.000 0.000 0.302 157 V C -0.422 175.729 176.094 0.095 0.000 1.038 157 V CA -0.259 62.098 62.300 0.094 0.000 0.887 157 V CB 1.717 33.506 31.823 -0.057 0.000 0.991 157 V HN 0.882 nan 8.190 nan 0.000 0.434 158 A N 6.741 129.619 122.820 0.097 0.000 2.355 158 A HA 0.993 5.313 4.320 0.000 0.000 0.317 158 A C -1.012 176.636 177.584 0.105 0.000 1.094 158 A CA -0.540 51.512 52.037 0.025 0.000 0.764 158 A CB 1.228 20.241 19.000 0.021 0.000 1.230 158 A HN 1.525 nan 8.150 nan 0.000 0.448 159 F N -0.057 119.813 119.950 -0.132 0.000 2.645 159 F HA 0.801 5.328 4.527 0.000 0.000 0.310 159 F C -1.258 174.509 175.800 -0.054 0.000 1.102 159 F CA -1.280 56.657 58.000 -0.104 0.000 0.952 159 F CB 1.473 40.392 39.000 -0.135 0.000 1.326 159 F HN 0.308 nan 8.300 nan 0.000 0.456 160 V N 2.588 122.544 119.914 0.070 0.000 2.487 160 V HA 0.558 4.678 4.120 0.000 0.000 0.298 160 V C -1.232 174.937 176.094 0.124 0.000 1.028 160 V CA -0.763 61.498 62.300 -0.065 0.000 0.860 160 V CB 1.346 33.012 31.823 -0.262 0.000 0.991 160 V HN 0.882 nan 8.190 nan 0.000 0.427 161 Y N 0.909 121.211 120.300 0.003 0.000 2.553 161 Y HA 0.634 5.184 4.550 0.000 0.000 0.347 161 Y C -0.485 175.399 175.900 -0.026 0.000 1.019 161 Y CA -1.451 56.626 58.100 -0.038 0.000 1.032 161 Y CB 1.316 39.830 38.460 0.090 0.000 1.284 161 Y HN 0.587 nan 8.280 nan 0.000 0.466 162 D N 2.230 122.598 120.400 -0.053 0.000 2.417 162 D HA 0.023 4.664 4.640 0.000 0.000 0.250 162 D C 1.281 177.501 176.300 -0.134 0.000 1.166 162 D CA 0.351 54.347 54.000 -0.006 0.000 0.881 162 D CB 1.880 42.670 40.800 -0.016 0.000 1.164 162 D HN 0.740 nan 8.370 nan 0.000 0.467 163 V N 1.623 121.450 119.914 -0.146 0.000 2.970 163 V HA -0.150 3.970 4.120 0.000 0.000 0.260 163 V C 1.595 177.512 176.094 -0.295 0.000 1.100 163 V CA 1.184 63.409 62.300 -0.125 0.000 1.122 163 V CB -0.470 31.337 31.823 -0.026 0.000 0.721 163 V HN 0.484 nan 8.190 nan 0.000 0.483 164 Q N 1.245 120.890 119.800 -0.257 0.000 2.387 164 Q HA 0.054 4.394 4.340 0.000 0.000 0.212 164 Q C 2.292 178.189 176.000 -0.172 0.000 0.925 164 Q CA 1.316 57.016 55.803 -0.171 0.000 0.901 164 Q CB 0.169 28.890 28.738 -0.029 0.000 1.020 164 Q HN 0.803 nan 8.270 nan 0.000 0.545 165 T N -3.072 111.400 114.554 -0.136 0.000 3.044 165 T HA 0.098 4.449 4.350 0.000 0.000 0.250 165 T C 0.421 175.216 174.700 0.158 0.000 1.081 165 T CA -0.112 62.014 62.100 0.044 0.000 1.040 165 T CB -0.032 68.865 68.868 0.048 0.000 0.962 165 T HN 0.240 nan 8.240 nan 0.000 0.506 166 F N 0.711 120.722 119.950 0.101 0.000 2.871 166 F HA -0.173 4.354 4.527 0.000 0.000 0.326 166 F C 0.446 176.219 175.800 -0.045 0.000 0.675 166 F CA 0.590 58.636 58.000 0.076 0.000 1.188 166 F CB -2.247 36.731 39.000 -0.036 0.000 1.567 166 F HN 0.437 nan 8.300 nan 0.000 0.325 167 E N 1.469 121.638 120.200 -0.052 0.000 2.465 167 E HA 0.279 4.629 4.350 0.000 0.000 0.260 167 E C -0.218 176.136 176.600 -0.411 0.000 0.980 167 E CA -0.116 56.134 56.400 -0.250 0.000 0.927 167 E CB 0.707 30.180 29.700 -0.379 0.000 0.934 167 E HN 0.127 nan 8.360 nan 0.000 0.459 168 V N 6.949 126.708 119.914 -0.257 0.000 2.408 168 V HA -0.012 4.108 4.120 0.000 0.000 0.267 168 V C 0.089 176.058 176.094 -0.209 0.000 1.047 168 V CA -0.126 62.081 62.300 -0.156 0.000 0.937 168 V CB 0.318 32.088 31.823 -0.089 0.000 0.999 168 V HN 0.739 nan 8.190 nan 0.000 0.472 169 Y N 1.673 121.988 120.300 0.025 0.000 2.397 169 Y HA 0.217 4.768 4.550 0.000 0.000 0.292 169 Y C 0.997 176.861 175.900 -0.060 0.000 1.115 169 Y CA 0.267 58.344 58.100 -0.040 0.000 1.208 169 Y CB 0.321 38.724 38.460 -0.096 0.000 1.046 169 Y HN 0.651 nan 8.280 nan 0.000 0.552 170 D N -1.973 118.478 120.400 0.084 0.000 2.623 170 D HA 0.540 5.180 4.640 0.000 0.000 0.241 170 D C -1.708 174.609 176.300 0.028 0.000 1.241 170 D CA -0.327 53.679 54.000 0.010 0.000 0.788 170 D CB 2.162 42.927 40.800 -0.059 0.000 1.413 170 D HN -0.288 nan 8.370 nan 0.000 0.429 171 V N 0.991 120.904 119.914 -0.002 0.000 2.888 171 V HA 0.730 4.850 4.120 0.000 0.000 0.309 171 V C -0.916 175.176 176.094 -0.002 0.000 1.114 171 V CA -0.874 61.442 62.300 0.027 0.000 0.940 171 V CB 1.965 33.775 31.823 -0.022 0.000 1.021 171 V HN 0.439 nan 8.190 nan 0.000 0.426 172 V N 3.052 122.984 119.914 0.029 0.000 2.760 172 V HA 0.591 4.711 4.120 0.000 0.000 0.309 172 V C -1.216 174.951 176.094 0.120 0.000 1.077 172 V CA -0.253 62.071 62.300 0.040 0.000 0.910 172 V CB 1.944 33.766 31.823 -0.001 0.000 1.008 172 V HN 1.043 nan 8.190 nan 0.000 0.424 173 H N 5.415 124.479 119.070 -0.010 0.000 2.589 173 H HA 0.753 5.309 4.556 0.000 0.000 0.335 173 H C -1.119 174.210 175.328 0.002 0.000 1.019 173 H CA -0.458 55.580 56.048 -0.017 0.000 1.213 173 H CB 1.920 31.653 29.762 -0.048 0.000 1.472 173 H HN 0.703 nan 8.280 nan 0.000 0.508 174 V N 2.010 121.939 119.914 0.025 0.000 2.914 174 V HA 0.499 4.619 4.120 0.000 0.000 0.314 174 V C -0.372 175.670 176.094 -0.086 0.000 1.084 174 V CA -1.192 61.077 62.300 -0.053 0.000 0.963 174 V CB 2.033 33.875 31.823 0.032 0.000 1.025 174 V HN 0.695 nan 8.190 nan 0.000 0.432 175 K N 2.405 122.760 120.400 -0.076 0.000 2.180 175 K HA 0.527 4.848 4.320 0.000 0.000 0.251 175 K C -0.601 176.010 176.600 0.018 0.000 1.014 175 K CA -0.323 55.952 56.287 -0.020 0.000 0.913 175 K CB 0.939 33.440 32.500 0.001 0.000 1.008 175 K HN 0.658 nan 8.250 nan 0.000 0.490 176 I N 3.020 123.614 120.570 0.040 0.000 2.291 176 I HA 0.063 4.233 4.170 0.000 0.000 0.290 176 I C -0.204 175.954 176.117 0.068 0.000 1.050 176 I CA -0.768 60.515 61.300 -0.030 0.000 1.245 176 I CB 0.533 38.404 38.000 -0.216 0.000 1.405 176 I HN 0.415 nan 8.210 nan 0.000 0.478 177 N N 8.142 126.879 118.700 0.062 0.000 2.492 177 N HA 0.192 4.932 4.740 0.000 0.000 0.260 177 N C -2.339 173.303 175.510 0.219 0.000 1.215 177 N CA -1.307 51.815 53.050 0.119 0.000 0.923 177 N CB 0.098 38.633 38.487 0.079 0.000 1.092 177 N HN 0.236 nan 8.380 nan 0.000 0.448 178 P HA -0.043 nan 4.420 nan 0.000 0.269 178 P C 0.044 177.458 177.300 0.191 0.000 1.217 178 P CA 0.008 63.243 63.100 0.224 0.000 0.783 178 P CB 0.482 32.257 31.700 0.124 0.000 0.898 179 Q N 1.677 121.588 119.800 0.184 0.000 2.333 179 Q HA 0.112 4.452 4.340 0.000 0.000 0.299 179 Q C 0.335 176.392 176.000 0.095 0.000 1.067 179 Q CA 0.605 56.495 55.803 0.145 0.000 0.943 179 Q CB 0.067 28.873 28.738 0.114 0.000 1.233 179 Q HN 0.712 nan 8.270 nan 0.000 0.401 180 S N 0.000 115.749 115.700 0.082 0.000 2.498 180 S HA 0.000 4.470 4.470 0.000 0.000 0.327 180 S CA 0.000 58.235 58.200 0.059 0.000 1.107 180 S CB 0.000 63.228 63.200 0.046 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517