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 2va0_1_A DATA FIRST_RESID 49 DATA SEQUENCE SPAKRLLFQM VGNAINRNTQ QLTQDLRAMP NWSLRFVYIV DRNNQDLLKR DATA SEQUENCE PLPPGIMVLA PRLTAKHPYD KVQDRNRKLY GRHITLNDGN SVKVVTISA 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 49 S HA 0.000 nan 4.470 nan 0.000 0.327 49 S C 0.000 174.489 174.600 -0.184 0.000 1.055 49 S CA 0.000 58.105 58.200 -0.158 0.000 1.107 49 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 50 P HA 0.053 nan 4.420 nan 0.000 0.216 50 P C 1.499 178.693 177.300 -0.177 0.000 1.153 50 P CA 2.022 65.039 63.100 -0.139 0.000 0.858 50 P CB -0.225 31.399 31.700 -0.126 0.000 0.789 51 A N -0.237 122.459 122.820 -0.206 0.000 1.933 51 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 51 A C 2.293 179.691 177.584 -0.311 0.000 1.175 51 A CA 1.961 53.885 52.037 -0.188 0.000 0.628 51 A CB -1.102 17.887 19.000 -0.019 0.000 0.814 51 A HN 0.153 nan 8.150 nan 0.000 0.444 52 K N -0.658 119.369 120.400 -0.623 0.000 2.097 52 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 52 K C 2.237 178.716 176.600 -0.201 0.000 1.050 52 K CA 1.164 57.084 56.287 -0.613 0.000 0.938 52 K CB -0.137 31.935 32.500 -0.713 0.000 0.718 52 K HN 0.386 nan 8.250 nan 0.000 0.442 53 R N 0.116 120.505 120.500 -0.185 0.000 2.148 53 R HA -0.071 4.268 4.340 -0.000 0.000 0.223 53 R C 2.173 178.469 176.300 -0.007 0.000 1.088 53 R CA 0.687 56.715 56.100 -0.120 0.000 0.985 53 R CB -0.127 30.071 30.300 -0.170 0.000 0.880 53 R HN 0.161 nan 8.270 nan 0.000 0.451 54 L N 0.658 121.863 121.223 -0.031 0.000 2.044 54 L HA -0.109 4.230 4.340 -0.000 0.000 0.205 54 L C 1.955 178.860 176.870 0.059 0.000 1.075 54 L CA 1.421 56.268 54.840 0.012 0.000 0.747 54 L CB -0.603 41.447 42.059 -0.014 0.000 0.903 54 L HN 0.107 nan 8.230 nan 0.000 0.435 55 L N -0.885 120.375 121.223 0.063 0.000 1.990 55 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 55 L C 2.396 179.346 176.870 0.134 0.000 1.072 55 L CA 2.203 57.108 54.840 0.109 0.000 0.755 55 L CB -1.023 41.129 42.059 0.154 0.000 0.889 55 L HN 0.372 nan 8.230 nan 0.000 0.432 56 F N -0.162 119.775 119.950 -0.021 0.000 2.063 56 F HA -0.374 4.153 4.527 0.000 0.000 0.298 56 F C 2.621 178.408 175.800 -0.022 0.000 1.109 56 F CA 2.258 60.240 58.000 -0.029 0.000 1.212 56 F CB -0.181 38.787 39.000 -0.054 0.000 0.973 56 F HN 0.260 nan 8.300 nan 0.000 0.480 57 Q N -0.131 119.853 119.800 0.306 0.000 2.123 57 Q HA -0.144 4.196 4.340 -0.000 0.000 0.199 57 Q C 2.085 178.119 176.000 0.056 0.000 0.966 57 Q CA 1.674 57.594 55.803 0.196 0.000 0.845 57 Q CB -0.286 28.551 28.738 0.164 0.000 0.907 57 Q HN 0.535 nan 8.270 nan 0.000 0.439 58 M N -1.299 118.329 119.600 0.046 0.000 2.117 58 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 58 M C 1.713 178.004 176.300 -0.015 0.000 1.065 58 M CA 1.158 56.465 55.300 0.011 0.000 1.114 58 M CB -0.142 32.468 32.600 0.017 0.000 1.361 58 M HN 0.100 nan 8.290 nan 0.000 0.408 59 V N -0.290 119.607 119.914 -0.029 0.000 2.343 59 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 59 V C 2.443 178.473 176.094 -0.106 0.000 1.051 59 V CA 1.989 64.252 62.300 -0.062 0.000 1.036 59 V CB -1.786 29.997 31.823 -0.068 0.000 0.654 59 V HN 0.679 nan 8.190 nan 0.000 0.451 60 G N 0.153 108.858 108.800 -0.159 0.000 2.469 60 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.220 60 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.220 60 G C 1.497 176.349 174.900 -0.079 0.000 1.136 60 G CA 1.244 46.249 45.100 -0.158 0.000 0.759 60 G HN 0.593 nan 8.290 nan 0.000 0.562 61 N N 0.915 119.586 118.700 -0.048 0.000 2.173 61 N HA 0.012 4.752 4.740 -0.000 0.000 0.184 61 N C 2.545 178.034 175.510 -0.034 0.000 1.025 61 N CA 1.092 54.124 53.050 -0.031 0.000 0.852 61 N CB -0.205 38.271 38.487 -0.017 0.000 0.998 61 N HN 0.216 nan 8.380 nan 0.000 0.427 62 A N 1.252 124.050 122.820 -0.037 0.000 1.972 62 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 62 A C 2.105 179.665 177.584 -0.040 0.000 1.169 62 A CA 0.744 52.761 52.037 -0.035 0.000 0.635 62 A CB -0.632 18.348 19.000 -0.032 0.000 0.810 62 A HN 0.417 nan 8.150 nan 0.000 0.446 63 I N 0.138 120.679 120.570 -0.048 0.000 2.567 63 I HA -0.141 4.029 4.170 -0.000 0.000 0.257 63 I C 0.704 176.797 176.117 -0.039 0.000 1.184 63 I CA 1.115 62.386 61.300 -0.048 0.000 1.451 63 I CB -0.219 37.746 38.000 -0.058 0.000 1.089 63 I HN 0.198 nan 8.210 nan 0.000 0.441 64 N N 1.298 119.977 118.700 -0.035 0.000 2.320 64 N HA 0.182 4.922 4.740 -0.000 0.000 0.237 64 N C -0.374 175.121 175.510 -0.024 0.000 1.129 64 N CA 0.109 53.142 53.050 -0.028 0.000 0.854 64 N CB 0.274 38.746 38.487 -0.025 0.000 1.083 64 N HN 0.355 nan 8.380 nan 0.000 0.504 65 R N 0.313 120.797 120.500 -0.025 0.000 2.837 65 R HA 0.309 4.649 4.340 -0.000 0.000 0.271 65 R C -0.274 176.012 176.300 -0.022 0.000 0.993 65 R CA -0.794 55.293 56.100 -0.022 0.000 0.931 65 R CB 1.309 31.596 30.300 -0.022 0.000 1.206 65 R HN 0.130 nan 8.270 nan 0.000 0.474 66 N N -1.204 117.485 118.700 -0.019 0.000 2.538 66 N HA 0.179 4.919 4.740 -0.000 0.000 0.292 66 N C 0.454 175.953 175.510 -0.018 0.000 1.262 66 N CA -0.549 52.490 53.050 -0.018 0.000 0.976 66 N CB 0.130 38.608 38.487 -0.014 0.000 1.161 66 N HN 0.294 nan 8.380 nan 0.000 0.598 67 T N -0.878 113.666 114.554 -0.016 0.000 2.708 67 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 67 T C 1.475 176.168 174.700 -0.012 0.000 1.037 67 T CA 1.870 63.961 62.100 -0.015 0.000 1.146 67 T CB -0.352 68.509 68.868 -0.012 0.000 0.865 67 T HN 0.638 nan 8.240 nan 0.000 0.435 68 Q N 1.250 121.043 119.800 -0.011 0.000 2.083 68 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 68 Q C 2.211 178.204 176.000 -0.011 0.000 0.969 68 Q CA 1.598 57.396 55.803 -0.009 0.000 0.838 68 Q CB -0.365 28.368 28.738 -0.008 0.000 0.900 68 Q HN 0.572 nan 8.270 nan 0.000 0.436 69 Q N -0.526 119.267 119.800 -0.012 0.000 2.124 69 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 69 Q C 1.904 177.895 176.000 -0.015 0.000 0.977 69 Q CA 1.294 57.090 55.803 -0.013 0.000 0.850 69 Q CB -0.172 28.558 28.738 -0.013 0.000 0.901 69 Q HN 0.336 nan 8.270 nan 0.000 0.429 70 L N 0.316 121.529 121.223 -0.017 0.000 2.141 70 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 70 L C 2.001 178.860 176.870 -0.019 0.000 1.094 70 L CA 1.774 56.602 54.840 -0.019 0.000 0.763 70 L CB -0.590 41.457 42.059 -0.020 0.000 0.908 70 L HN 0.098 nan 8.230 nan 0.000 0.437 71 T N -0.074 114.471 114.554 -0.015 0.000 2.708 71 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 71 T C 1.692 176.382 174.700 -0.018 0.000 1.037 71 T CA 1.798 63.890 62.100 -0.014 0.000 1.146 71 T CB -0.190 68.672 68.868 -0.009 0.000 0.865 71 T HN 0.667 nan 8.240 nan 0.000 0.435 72 Q N 1.639 121.429 119.800 -0.016 0.000 2.172 72 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 72 Q C 1.820 177.808 176.000 -0.021 0.000 0.964 72 Q CA 1.798 57.591 55.803 -0.017 0.000 0.855 72 Q CB -0.511 28.220 28.738 -0.013 0.000 0.918 72 Q HN 0.622 nan 8.270 nan 0.000 0.444 73 D N 0.935 121.322 120.400 -0.022 0.000 2.224 73 D HA -0.166 4.474 4.640 -0.000 0.000 0.205 73 D C 1.927 178.205 176.300 -0.038 0.000 0.965 73 D CA 0.414 54.399 54.000 -0.026 0.000 0.852 73 D CB -0.177 40.610 40.800 -0.021 0.000 0.947 73 D HN 0.289 nan 8.370 nan 0.000 0.494 74 L N 0.235 121.434 121.223 -0.040 0.000 2.056 74 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 74 L C 2.548 179.379 176.870 -0.065 0.000 1.078 74 L CA 1.426 56.232 54.840 -0.057 0.000 0.749 74 L CB -0.456 41.573 42.059 -0.050 0.000 0.901 74 L HN -0.045 nan 8.230 nan 0.000 0.433 75 R N -0.764 119.708 120.500 -0.047 0.000 2.096 75 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 75 R C 2.012 178.285 176.300 -0.045 0.000 1.127 75 R CA 1.162 57.235 56.100 -0.044 0.000 0.968 75 R CB -0.285 29.998 30.300 -0.028 0.000 0.861 75 R HN 0.473 nan 8.270 nan 0.000 0.440 76 A N 0.380 123.176 122.820 -0.039 0.000 2.209 76 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 76 A C 0.818 178.375 177.584 -0.045 0.000 1.158 76 A CA 0.335 52.353 52.037 -0.033 0.000 0.742 76 A CB -0.207 18.779 19.000 -0.023 0.000 0.790 76 A HN 0.248 nan 8.150 nan 0.000 0.472 77 M N 1.326 120.883 119.600 -0.073 0.000 2.242 77 M HA 0.227 4.707 4.480 -0.000 0.000 0.344 77 M C -2.140 174.082 176.300 -0.130 0.000 1.140 77 M CA -1.730 53.504 55.300 -0.111 0.000 1.160 77 M CB 0.417 32.925 32.600 -0.154 0.000 1.491 77 M HN 0.008 nan 8.290 nan 0.000 0.459 78 P HA 0.110 nan 4.420 nan 0.000 0.271 78 P C -0.490 176.671 177.300 -0.231 0.000 1.216 78 P CA -0.077 62.953 63.100 -0.118 0.000 0.776 78 P CB 0.482 32.181 31.700 -0.001 0.000 0.881 79 N N 1.900 120.550 118.700 -0.083 0.000 2.137 79 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 79 N C 1.575 177.007 175.510 -0.130 0.000 1.017 79 N CA 1.367 54.363 53.050 -0.089 0.000 0.859 79 N CB -0.615 37.870 38.487 -0.004 0.000 1.002 79 N HN 0.668 nan 8.380 nan 0.000 0.428 80 W N 0.659 121.913 121.300 -0.076 0.000 2.425 80 W HA 0.007 4.667 4.660 -0.000 0.000 0.277 80 W C 1.515 177.953 176.519 -0.134 0.000 1.231 80 W CA 1.233 58.517 57.345 -0.101 0.000 1.248 80 W CB -0.986 28.457 29.460 -0.029 0.000 1.117 80 W HN 0.131 nan 8.180 nan 0.000 0.568 81 S N 0.816 115.784 115.700 -1.219 0.000 2.470 81 S HA -0.015 4.455 4.470 -0.000 0.000 0.222 81 S C 1.953 176.244 174.600 -0.515 0.000 1.024 81 S CA 0.294 57.856 58.200 -1.063 0.000 0.931 81 S CB -0.753 61.692 63.200 -1.258 0.000 0.791 81 S HN 0.283 nan 8.310 nan 0.000 0.513 82 L N 1.617 122.567 121.223 -0.455 0.000 2.083 82 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 82 L C 2.704 179.305 176.870 -0.448 0.000 1.083 82 L CA 1.498 56.112 54.840 -0.377 0.000 0.752 82 L CB -0.428 41.456 42.059 -0.292 0.000 0.899 82 L HN 0.421 nan 8.230 nan 0.000 0.433 83 R N -0.748 119.467 120.500 -0.474 0.000 2.303 83 R HA -0.149 4.191 4.340 -0.000 0.000 0.225 83 R C 1.329 177.355 176.300 -0.457 0.000 1.114 83 R CA 1.435 57.249 56.100 -0.477 0.000 1.007 83 R CB -0.629 29.370 30.300 -0.501 0.000 0.861 83 R HN 0.311 nan 8.270 nan 0.000 0.471 84 F N -0.279 119.574 119.950 -0.161 0.000 2.682 84 F HA 0.285 4.812 4.527 -0.000 0.000 0.308 84 F C -0.091 175.642 175.800 -0.110 0.000 1.093 84 F CA -0.813 57.141 58.000 -0.077 0.000 1.244 84 F CB 1.210 40.178 39.000 -0.053 0.000 1.052 84 F HN -0.230 nan 8.300 nan 0.000 0.573 85 V N -0.341 119.479 119.914 -0.156 0.000 2.638 85 V HA 0.382 4.502 4.120 -0.000 0.000 0.306 85 V C -1.246 174.595 176.094 -0.421 0.000 1.052 85 V CA -1.178 61.034 62.300 -0.147 0.000 0.885 85 V CB 1.526 33.284 31.823 -0.108 0.000 0.999 85 V HN -0.040 nan 8.190 nan 0.000 0.424 86 Y N 3.542 123.863 120.300 0.036 0.000 2.462 86 Y HA 0.706 5.256 4.550 -0.000 0.000 0.346 86 Y C -0.041 175.870 175.900 0.018 0.000 0.976 86 Y CA -0.888 57.223 58.100 0.018 0.000 1.044 86 Y CB 2.376 40.849 38.460 0.021 0.000 1.230 86 Y HN 0.456 nan 8.280 nan 0.000 0.455 87 I N 3.965 124.623 120.570 0.146 0.000 2.448 87 I HA 0.324 4.494 4.170 -0.000 0.000 0.281 87 I C -1.171 174.993 176.117 0.079 0.000 1.027 87 I CA -0.770 60.579 61.300 0.083 0.000 1.111 87 I CB 1.236 39.256 38.000 0.034 0.000 1.236 87 I HN 0.241 nan 8.210 nan 0.000 0.452 88 V N 5.634 125.590 119.914 0.070 0.000 2.394 88 V HA 0.184 4.304 4.120 -0.000 0.000 0.282 88 V C 0.003 176.115 176.094 0.030 0.000 1.031 88 V CA -0.528 61.803 62.300 0.052 0.000 0.881 88 V CB 1.745 33.596 31.823 0.047 0.000 0.982 88 V HN 0.763 nan 8.190 nan 0.000 0.451 89 D N 4.860 125.274 120.400 0.023 0.000 2.478 89 D HA 0.143 4.783 4.640 -0.000 0.000 0.269 89 D C 1.254 177.565 176.300 0.019 0.000 1.232 89 D CA -0.783 53.225 54.000 0.012 0.000 1.059 89 D CB 0.516 41.321 40.800 0.008 0.000 1.104 89 D HN 0.487 nan 8.370 nan 0.000 0.566 90 R N -0.625 119.886 120.500 0.017 0.000 2.303 90 R HA -0.058 4.282 4.340 -0.000 0.000 0.225 90 R C 0.253 176.565 176.300 0.020 0.000 1.114 90 R CA 0.769 56.885 56.100 0.026 0.000 1.007 90 R CB -0.681 29.633 30.300 0.024 0.000 0.861 90 R HN 0.273 nan 8.270 nan 0.000 0.471 91 N N 1.188 119.897 118.700 0.015 0.000 2.268 91 N HA 0.021 4.761 4.740 -0.000 0.000 0.204 91 N C -0.511 175.004 175.510 0.008 0.000 1.124 91 N CA 0.017 53.073 53.050 0.010 0.000 0.838 91 N CB 0.235 38.726 38.487 0.008 0.000 0.994 91 N HN 0.230 nan 8.380 nan 0.000 0.489 92 N N 1.184 119.890 118.700 0.011 0.000 2.725 92 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 92 N C -0.549 174.962 175.510 0.001 0.000 1.103 92 N CA 0.840 53.893 53.050 0.006 0.000 0.707 92 N CB -1.136 37.351 38.487 -0.000 0.000 1.043 92 N HN 0.532 nan 8.380 nan 0.000 0.553 93 Q N 0.326 120.131 119.800 0.009 0.000 2.282 93 Q HA 0.262 4.602 4.340 -0.000 0.000 0.260 93 Q C -0.499 175.518 176.000 0.028 0.000 0.964 93 Q CA -0.694 55.117 55.803 0.012 0.000 0.880 93 Q CB 1.630 30.375 28.738 0.012 0.000 1.286 93 Q HN 0.149 nan 8.270 nan 0.000 0.445 94 D N 1.475 121.902 120.400 0.044 0.000 2.414 94 D HA -0.034 4.606 4.640 -0.000 0.000 0.242 94 D C 0.922 177.258 176.300 0.059 0.000 1.129 94 D CA 0.231 54.284 54.000 0.088 0.000 0.885 94 D CB 0.843 41.742 40.800 0.166 0.000 1.198 94 D HN 0.513 nan 8.370 nan 0.000 0.437 95 L N 2.686 123.939 121.223 0.051 0.000 2.265 95 L HA -0.101 4.238 4.340 -0.000 0.000 0.215 95 L C 1.468 178.350 176.870 0.020 0.000 1.117 95 L CA 0.667 55.522 54.840 0.025 0.000 0.782 95 L CB -0.248 41.819 42.059 0.013 0.000 0.914 95 L HN 0.577 nan 8.230 nan 0.000 0.441 96 L N -0.264 120.976 121.223 0.028 0.000 2.685 96 L HA 0.094 4.434 4.340 -0.000 0.000 0.233 96 L C 0.377 177.265 176.870 0.030 0.000 1.173 96 L CA -0.241 54.610 54.840 0.019 0.000 0.961 96 L CB -0.029 42.034 42.059 0.006 0.000 1.217 96 L HN 0.145 nan 8.230 nan 0.000 0.478 97 K N -0.085 120.337 120.400 0.036 0.000 3.088 97 K HA -0.192 4.128 4.320 -0.000 0.000 0.273 97 K C 0.058 176.683 176.600 0.042 0.000 1.111 97 K CA 0.837 57.143 56.287 0.032 0.000 0.803 97 K CB -1.797 30.715 32.500 0.019 0.000 1.226 97 K HN 0.466 nan 8.250 nan 0.000 0.485 98 R N 1.208 121.753 120.500 0.075 0.000 2.582 98 R HA 0.223 4.563 4.340 -0.000 0.000 0.271 98 R C -1.826 174.510 176.300 0.059 0.000 1.078 98 R CA -1.489 54.669 56.100 0.097 0.000 1.127 98 R CB 0.311 30.732 30.300 0.202 0.000 1.038 98 R HN -0.007 nan 8.270 nan 0.000 0.500 99 P HA 0.055 nan 4.420 nan 0.000 0.275 99 P C -0.682 176.549 177.300 -0.115 0.000 1.227 99 P CA 0.008 63.090 63.100 -0.029 0.000 0.781 99 P CB 0.658 32.347 31.700 -0.018 0.000 0.906 100 L N 5.039 126.155 121.223 -0.178 0.000 2.313 100 L HA 0.290 4.629 4.340 -0.000 0.000 0.282 100 L C -1.748 174.948 176.870 -0.291 0.000 1.092 100 L CA -1.953 52.673 54.840 -0.357 0.000 0.831 100 L CB 0.196 42.102 42.059 -0.255 0.000 1.159 100 L HN 0.235 nan 8.230 nan 0.000 0.442 101 P HA 0.145 nan 4.420 nan 0.000 0.270 101 P C -2.493 174.730 177.300 -0.128 0.000 1.223 101 P CA -1.113 61.883 63.100 -0.173 0.000 0.785 101 P CB -0.267 31.369 31.700 -0.107 0.000 0.923 102 P HA 0.115 nan 4.420 nan 0.000 0.271 102 P C 0.745 178.019 177.300 -0.043 0.000 1.216 102 P CA 0.563 63.631 63.100 -0.053 0.000 0.776 102 P CB 0.667 32.348 31.700 -0.032 0.000 0.881 103 G N 2.549 111.322 108.800 -0.044 0.000 2.424 103 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.207 103 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.207 103 G C 1.003 175.879 174.900 -0.041 0.000 1.061 103 G CA 0.146 45.226 45.100 -0.034 0.000 0.657 103 G HN 0.399 nan 8.290 nan 0.000 0.508 104 I N 1.642 122.176 120.570 -0.061 0.000 2.151 104 I HA -0.106 4.064 4.170 -0.000 0.000 0.243 104 I C 2.687 178.774 176.117 -0.051 0.000 1.080 104 I CA 1.696 62.958 61.300 -0.064 0.000 1.339 104 I CB -0.837 37.073 38.000 -0.150 0.000 1.039 104 I HN 0.274 nan 8.210 nan 0.000 0.409 105 M N -0.339 119.227 119.600 -0.058 0.000 2.618 105 M HA 0.026 4.506 4.480 -0.000 0.000 0.240 105 M C 1.946 178.225 176.300 -0.035 0.000 1.123 105 M CA 0.419 55.694 55.300 -0.042 0.000 1.060 105 M CB -0.382 32.192 32.600 -0.045 0.000 1.535 105 M HN 0.047 nan 8.290 nan 0.000 0.507 106 V N -0.362 119.530 119.914 -0.037 0.000 2.599 106 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 106 V C 2.135 178.205 176.094 -0.040 0.000 1.046 106 V CA 0.820 63.098 62.300 -0.037 0.000 1.065 106 V CB -0.479 31.321 31.823 -0.038 0.000 0.703 106 V HN 0.326 nan 8.190 nan 0.000 0.464 107 L N 0.911 122.110 121.223 -0.041 0.000 2.127 107 L HA 0.190 4.530 4.340 -0.000 0.000 0.203 107 L C 2.457 179.310 176.870 -0.028 0.000 1.080 107 L CA 2.052 56.864 54.840 -0.047 0.000 0.768 107 L CB -0.844 41.184 42.059 -0.052 0.000 0.924 107 L HN 0.179 nan 8.230 nan 0.000 0.444 108 A N 0.551 123.364 122.820 -0.012 0.000 1.865 108 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 108 A C 0.001 177.592 177.584 0.012 0.000 1.191 108 A CA 2.046 54.089 52.037 0.010 0.000 0.623 108 A CB -2.192 16.815 19.000 0.012 0.000 0.826 108 A HN 0.435 nan 8.150 nan 0.000 0.444 109 P HA -0.152 nan 4.420 nan 0.000 0.220 109 P C 1.214 178.509 177.300 -0.007 0.000 1.144 109 P CA 1.208 64.307 63.100 -0.002 0.000 0.800 109 P CB -0.140 31.553 31.700 -0.010 0.000 0.772 110 R N -1.199 119.292 120.500 -0.015 0.000 2.161 110 R HA 0.104 4.444 4.340 -0.000 0.000 0.213 110 R C 0.712 177.009 176.300 -0.005 0.000 1.055 110 R CA 0.218 56.305 56.100 -0.022 0.000 0.996 110 R CB -0.418 29.855 30.300 -0.045 0.000 0.901 110 R HN 0.244 nan 8.270 nan 0.000 0.456 111 L N 1.773 123.001 121.223 0.007 0.000 2.369 111 L HA 0.167 4.507 4.340 -0.000 0.000 0.279 111 L C -0.047 176.804 176.870 -0.031 0.000 1.108 111 L CA 0.233 55.092 54.840 0.032 0.000 0.852 111 L CB 1.178 43.287 42.059 0.084 0.000 1.169 111 L HN -0.033 nan 8.230 nan 0.000 0.452 112 T N 0.771 115.246 114.554 -0.132 0.000 2.883 112 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 112 T C 0.918 175.288 174.700 -0.551 0.000 1.117 112 T CA 0.058 61.956 62.100 -0.338 0.000 1.006 112 T CB 2.014 70.820 68.868 -0.104 0.000 1.191 112 T HN 0.570 nan 8.240 nan 0.000 0.508 113 A N 1.046 123.492 122.820 -0.623 0.000 1.908 113 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 113 A C 1.946 179.408 177.584 -0.203 0.000 1.181 113 A CA 1.679 53.519 52.037 -0.329 0.000 0.627 113 A CB -0.459 18.453 19.000 -0.148 0.000 0.818 113 A HN 0.769 nan 8.150 nan 0.000 0.445 114 K N -1.529 118.724 120.400 -0.245 0.000 2.228 114 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 114 K C -0.320 175.862 176.600 -0.697 0.000 1.051 114 K CA 0.990 57.023 56.287 -0.423 0.000 0.960 114 K CB -0.039 32.204 32.500 -0.428 0.000 0.743 114 K HN 0.718 nan 8.250 nan 0.000 0.458 115 H N -0.518 118.526 119.070 -0.043 0.000 2.488 115 H HA 0.116 4.672 4.556 0.000 0.000 0.237 115 H C -2.137 173.194 175.328 0.006 0.000 1.395 115 H CA -1.518 54.527 56.048 -0.004 0.000 1.491 115 H CB 1.149 30.905 29.762 -0.010 0.000 1.567 115 H HN -0.008 nan 8.280 nan 0.000 0.508 116 P HA -0.151 nan 4.420 nan 0.000 0.225 116 P C -0.210 177.219 177.300 0.215 0.000 1.156 116 P CA 0.977 64.166 63.100 0.148 0.000 0.787 116 P CB 0.483 32.285 31.700 0.171 0.000 0.802 117 Y N 0.493 120.852 120.300 0.098 0.000 2.393 117 Y HA 0.658 5.208 4.550 -0.000 0.000 0.341 117 Y C -1.038 174.913 175.900 0.086 0.000 0.988 117 Y CA -0.941 57.217 58.100 0.098 0.000 1.078 117 Y CB 1.417 39.934 38.460 0.096 0.000 1.203 117 Y HN -0.280 nan 8.280 nan 0.000 0.453 118 D N 3.125 122.989 120.400 -0.893 0.000 2.653 118 D HA 0.304 4.944 4.640 -0.000 0.000 0.258 118 D C -2.056 173.817 176.300 -0.712 0.000 1.252 118 D CA -0.723 52.863 54.000 -0.690 0.000 0.777 118 D CB 1.747 42.385 40.800 -0.269 0.000 1.339 118 D HN 0.586 nan 8.370 nan 0.000 0.422 119 K N 1.434 121.567 120.400 -0.445 0.000 2.427 119 K HA 0.701 5.020 4.320 -0.000 0.000 0.252 119 K C -1.473 174.952 176.600 -0.291 0.000 0.931 119 K CA -0.754 55.291 56.287 -0.403 0.000 0.793 119 K CB 1.633 33.942 32.500 -0.319 0.000 1.211 119 K HN 0.305 nan 8.250 nan 0.000 0.426 120 V N -0.042 119.696 119.914 -0.294 0.000 2.925 120 V HA 0.455 4.575 4.120 -0.000 0.000 0.311 120 V C -0.998 174.988 176.094 -0.180 0.000 1.104 120 V CA -1.121 61.065 62.300 -0.190 0.000 0.954 120 V CB 1.775 33.521 31.823 -0.128 0.000 1.022 120 V HN 0.722 nan 8.190 nan 0.000 0.427 121 Q N 2.113 121.841 119.800 -0.121 0.000 2.296 121 Q HA 0.548 4.888 4.340 -0.000 0.000 0.257 121 Q C -1.358 174.608 176.000 -0.056 0.000 0.942 121 Q CA 0.226 55.980 55.803 -0.081 0.000 0.939 121 Q CB 1.839 30.543 28.738 -0.056 0.000 1.198 121 Q HN 1.006 nan 8.270 nan 0.000 0.429 122 D N 1.318 121.695 120.400 -0.038 0.000 2.970 122 D HA 0.228 4.867 4.640 -0.000 0.000 0.230 122 D C -0.972 175.325 176.300 -0.005 0.000 1.276 122 D CA -0.451 53.535 54.000 -0.023 0.000 0.910 122 D CB 0.763 41.547 40.800 -0.027 0.000 1.590 122 D HN 0.447 nan 8.370 nan 0.000 0.551 123 R N 3.010 123.509 120.500 -0.002 0.000 3.264 123 R HA -0.241 4.099 4.340 -0.000 0.000 0.251 123 R C -0.405 175.906 176.300 0.018 0.000 0.971 123 R CA 0.623 56.728 56.100 0.009 0.000 0.658 123 R CB -1.989 28.318 30.300 0.012 0.000 1.095 123 R HN 0.705 nan 8.270 nan 0.000 0.443 124 N N -0.643 118.065 118.700 0.014 0.000 2.727 124 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 124 N C -0.901 174.629 175.510 0.032 0.000 1.048 124 N CA 1.866 54.928 53.050 0.021 0.000 0.714 124 N CB -0.408 38.094 38.487 0.025 0.000 0.959 124 N HN 0.548 nan 8.380 nan 0.000 0.544 125 R N -0.437 120.078 120.500 0.025 0.000 2.668 125 R HA 0.413 4.753 4.340 -0.000 0.000 0.272 125 R C -0.682 175.621 176.300 0.005 0.000 1.019 125 R CA -0.891 55.232 56.100 0.039 0.000 0.894 125 R CB 1.827 32.164 30.300 0.062 0.000 1.228 125 R HN -0.016 nan 8.270 nan 0.000 0.460 126 K N 2.049 122.457 120.400 0.014 0.000 2.185 126 K HA 0.421 4.741 4.320 -0.000 0.000 0.269 126 K C -0.983 175.568 176.600 -0.083 0.000 0.987 126 K CA -0.569 55.659 56.287 -0.098 0.000 0.865 126 K CB 1.034 33.490 32.500 -0.074 0.000 1.090 126 K HN 0.172 nan 8.250 nan 0.000 0.450 127 L N 3.744 124.842 121.223 -0.208 0.000 2.329 127 L HA 0.447 4.787 4.340 -0.000 0.000 0.279 127 L C -1.056 175.652 176.870 -0.271 0.000 1.014 127 L CA -0.554 54.233 54.840 -0.089 0.000 0.814 127 L CB 0.728 42.772 42.059 -0.026 0.000 1.257 127 L HN 0.460 nan 8.230 nan 0.000 0.424 128 Y N 0.727 121.047 120.300 0.033 0.000 2.409 128 Y HA 0.805 5.355 4.550 -0.000 0.000 0.343 128 Y C 0.570 176.486 175.900 0.027 0.000 0.973 128 Y CA -0.896 57.218 58.100 0.023 0.000 1.064 128 Y CB 2.488 41.022 38.460 0.123 0.000 1.207 128 Y HN 0.591 nan 8.280 nan 0.000 0.452 129 G N 1.900 110.744 108.800 0.073 0.000 2.667 129 G HA2 0.668 4.628 3.960 -0.000 0.000 0.298 129 G HA3 0.668 4.628 3.960 -0.000 0.000 0.298 129 G C -2.063 172.912 174.900 0.125 0.000 1.377 129 G CA -0.987 44.161 45.100 0.079 0.000 0.964 129 G HN 0.456 nan 8.290 nan 0.000 0.493 130 R N 0.329 120.933 120.500 0.172 0.000 2.510 130 R HA 0.333 4.673 4.340 -0.000 0.000 0.287 130 R C -1.251 175.151 176.300 0.171 0.000 1.084 130 R CA -0.799 55.429 56.100 0.214 0.000 0.934 130 R CB 0.666 31.106 30.300 0.232 0.000 1.201 130 R HN 0.679 nan 8.270 nan 0.000 0.431 131 H N 6.335 125.452 119.070 0.078 0.000 2.646 131 H HA 0.463 5.019 4.556 -0.000 0.000 0.325 131 H C -0.443 174.909 175.328 0.040 0.000 1.075 131 H CA 0.059 56.137 56.048 0.050 0.000 1.421 131 H CB 0.609 30.397 29.762 0.043 0.000 1.461 131 H HN 0.660 nan 8.280 nan 0.000 0.525 132 I N 1.306 121.709 120.570 -0.278 0.000 3.074 132 I HA 0.434 4.604 4.170 -0.000 0.000 0.310 132 I C -1.068 174.864 176.117 -0.308 0.000 1.153 132 I CA -0.951 60.240 61.300 -0.182 0.000 0.993 132 I CB 2.593 40.543 38.000 -0.083 0.000 1.237 132 I HN 0.319 nan 8.210 nan 0.000 0.443 133 T N 4.415 118.877 114.554 -0.154 0.000 2.779 133 T HA 0.583 4.933 4.350 -0.000 0.000 0.280 133 T C 0.125 174.782 174.700 -0.070 0.000 0.987 133 T CA -0.492 61.539 62.100 -0.115 0.000 0.966 133 T CB 1.306 70.147 68.868 -0.046 0.000 0.933 133 T HN 0.383 nan 8.240 nan 0.000 0.442 134 L N 2.725 123.910 121.223 -0.065 0.000 2.482 134 L HA 0.277 4.617 4.340 -0.000 0.000 0.242 134 L C 1.887 178.737 176.870 -0.032 0.000 1.210 134 L CA -0.749 54.064 54.840 -0.046 0.000 0.819 134 L CB 0.207 42.242 42.059 -0.041 0.000 1.203 134 L HN 0.686 nan 8.230 nan 0.000 0.495 135 N N -1.509 117.176 118.700 -0.026 0.000 2.494 135 N HA -0.153 4.587 4.740 -0.000 0.000 0.182 135 N C 0.890 176.390 175.510 -0.016 0.000 1.076 135 N CA 0.588 53.626 53.050 -0.019 0.000 0.908 135 N CB -0.330 38.146 38.487 -0.018 0.000 0.967 135 N HN 0.434 nan 8.380 nan 0.000 0.449 136 D N 0.340 120.730 120.400 -0.017 0.000 2.190 136 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 136 D C 1.557 177.850 176.300 -0.012 0.000 0.992 136 D CA 1.937 55.929 54.000 -0.014 0.000 0.854 136 D CB -0.506 40.284 40.800 -0.017 0.000 0.936 136 D HN 0.569 nan 8.370 nan 0.000 0.462 137 G N -0.137 108.655 108.800 -0.014 0.000 2.217 137 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 137 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 137 G C 0.257 175.150 174.900 -0.012 0.000 0.990 137 G CA 0.027 45.121 45.100 -0.009 0.000 0.627 137 G HN 0.244 nan 8.290 nan 0.000 0.522 138 N N 1.067 119.755 118.700 -0.020 0.000 2.514 138 N HA 0.542 5.282 4.740 -0.000 0.000 0.277 138 N C -0.152 175.327 175.510 -0.051 0.000 1.126 138 N CA 0.271 53.306 53.050 -0.024 0.000 0.978 138 N CB 1.456 39.931 38.487 -0.021 0.000 1.106 138 N HN 0.207 nan 8.380 nan 0.000 0.461 139 S N 0.282 115.947 115.700 -0.059 0.000 2.525 139 S HA 0.679 5.149 4.470 -0.000 0.000 0.290 139 S C 0.004 174.521 174.600 -0.139 0.000 1.152 139 S CA -0.766 57.343 58.200 -0.152 0.000 1.072 139 S CB 1.075 64.198 63.200 -0.129 0.000 1.027 139 S HN 0.387 nan 8.310 nan 0.000 0.500 140 V N 0.698 120.485 119.914 -0.212 0.000 3.114 140 V HA 0.712 4.832 4.120 -0.000 0.000 0.308 140 V C -1.512 174.517 176.094 -0.107 0.000 1.168 140 V CA -1.175 61.061 62.300 -0.106 0.000 1.015 140 V CB 1.919 33.704 31.823 -0.063 0.000 1.050 140 V HN 0.739 nan 8.190 nan 0.000 0.433 141 K N 1.895 122.290 120.400 -0.009 0.000 2.483 141 K HA 0.680 5.000 4.320 -0.000 0.000 0.256 141 K C -1.182 175.454 176.600 0.059 0.000 0.961 141 K CA -0.610 55.703 56.287 0.044 0.000 0.873 141 K CB 2.084 34.634 32.500 0.084 0.000 1.107 141 K HN 0.643 nan 8.250 nan 0.000 0.432 142 V N 3.600 123.551 119.914 0.062 0.000 2.488 142 V HA 0.224 4.344 4.120 -0.000 0.000 0.277 142 V C -0.007 176.155 176.094 0.114 0.000 1.046 142 V CA -0.655 61.692 62.300 0.078 0.000 0.986 142 V CB 1.088 32.949 31.823 0.062 0.000 0.989 142 V HN 0.403 nan 8.190 nan 0.000 0.475 143 V N 4.426 124.423 119.914 0.139 0.000 2.531 143 V HA 0.619 4.739 4.120 -0.000 0.000 0.301 143 V C 0.141 176.355 176.094 0.200 0.000 1.034 143 V CA -0.421 61.978 62.300 0.166 0.000 0.865 143 V CB 2.368 34.284 31.823 0.156 0.000 0.995 143 V HN 1.027 nan 8.190 nan 0.000 0.424 144 T N 2.842 117.525 114.554 0.215 0.000 2.912 144 T HA 0.888 5.237 4.350 -0.000 0.000 0.288 144 T C -0.716 174.147 174.700 0.271 0.000 1.030 144 T CA -0.675 61.559 62.100 0.223 0.000 1.020 144 T CB 1.884 70.855 68.868 0.172 0.000 1.056 144 T HN 0.427 nan 8.240 nan 0.000 0.480 145 I N 1.312 122.052 120.570 0.284 0.000 2.647 145 I HA 0.519 4.689 4.170 -0.000 0.000 0.295 145 I C 0.463 176.719 176.117 0.230 0.000 1.078 145 I CA -1.188 60.281 61.300 0.281 0.000 1.048 145 I CB 2.415 40.607 38.000 0.321 0.000 1.239 145 I HN 0.878 nan 8.210 nan 0.000 0.421 146 S N 3.756 119.553 115.700 0.162 0.000 2.655 146 S HA 0.764 5.234 4.470 -0.000 0.000 0.265 146 S C 0.710 175.341 174.600 0.052 0.000 1.240 146 S CA -0.239 57.975 58.200 0.023 0.000 0.986 146 S CB 1.238 64.491 63.200 0.088 0.000 0.985 146 S HN 1.159 nan 8.310 nan 0.000 0.562 147 A N 0.000 122.789 122.820 -0.051 0.000 2.254 147 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 147 A CA 0.000 52.089 52.037 0.087 0.000 0.836 147 A CB 0.000 19.032 19.000 0.053 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486