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 3fub_1_B DATA FIRST_RESID 40 DATA SEQUENCE GcVLTAIHLN VTDLGLGYET KEELIFRYcS GScDAAETTY DKILKNLSRN DATA SEQUENCE RRLXXXKVGQ ACcRPIAFDD DLSFLDDNLV YHILRKHSAK RcGcI 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 40 G HA2 0.000 nan 3.960 nan 0.000 0.244 40 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 40 G C 0.000 174.891 174.900 -0.015 0.000 0.946 40 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 41 c N 3.574 122.162 118.600 -0.020 0.000 2.227 41 c HA 0.737 5.305 4.570 -0.004 0.000 0.333 41 c C 0.679 174.739 174.090 -0.049 0.000 1.145 41 c CA -0.325 55.989 56.329 -0.026 0.000 1.643 41 c CB -1.189 41.308 42.510 -0.022 0.000 2.185 41 c HN 0.726 nan 8.230 nan 0.000 0.497 42 V N 4.891 124.765 119.914 -0.066 0.000 3.001 42 V HA 0.701 4.819 4.120 -0.004 0.000 0.314 42 V C -0.469 175.527 176.094 -0.163 0.000 1.099 42 V CA -1.053 61.187 62.300 -0.099 0.000 0.989 42 V CB 1.492 33.261 31.823 -0.090 0.000 1.040 42 V HN 0.733 nan 8.190 nan 0.000 0.434 43 L N 2.619 123.733 121.223 -0.181 0.000 2.395 43 L HA 0.824 5.162 4.340 -0.004 0.000 0.269 43 L C 0.147 176.822 176.870 -0.326 0.000 1.133 43 L CA 1.024 55.710 54.840 -0.257 0.000 0.812 43 L CB 1.318 43.258 42.059 -0.199 0.000 1.125 43 L HN 1.102 nan 8.230 nan 0.000 0.452 44 T N 3.226 117.464 114.554 -0.526 0.000 2.952 44 T HA 0.811 5.159 4.350 -0.004 0.000 0.305 44 T C -0.901 173.542 174.700 -0.427 0.000 1.064 44 T CA -0.422 61.365 62.100 -0.521 0.000 1.008 44 T CB 1.535 69.969 68.868 -0.723 0.000 1.078 44 T HN 0.828 nan 8.240 nan 0.000 0.459 45 A N 2.671 125.392 122.820 -0.165 0.000 2.331 45 A HA 0.895 5.213 4.320 -0.004 0.000 0.320 45 A C -0.847 176.794 177.584 0.094 0.000 1.138 45 A CA -0.814 51.200 52.037 -0.038 0.000 0.790 45 A CB 0.758 19.734 19.000 -0.040 0.000 1.206 45 A HN 0.975 nan 8.150 nan 0.000 0.470 46 I N 1.710 122.398 120.570 0.198 0.000 2.545 46 I HA 0.329 4.497 4.170 -0.004 0.000 0.292 46 I C -0.425 175.854 176.117 0.270 0.000 1.040 46 I CA -0.548 60.895 61.300 0.238 0.000 1.068 46 I CB 1.668 39.836 38.000 0.279 0.000 1.251 46 I HN 0.865 nan 8.210 nan 0.000 0.424 47 H N 7.939 127.076 119.070 0.111 0.000 2.782 47 H HA 0.479 5.034 4.556 -0.002 0.000 0.285 47 H C -1.561 173.812 175.328 0.076 0.000 1.093 47 H CA -0.452 55.650 56.048 0.089 0.000 1.410 47 H CB 0.697 30.494 29.762 0.059 0.000 1.439 47 H HN 0.477 nan 8.280 nan 0.000 0.469 48 L N 3.799 124.997 121.223 -0.041 0.000 2.309 48 L HA 0.283 4.620 4.340 -0.004 0.000 0.261 48 L C 0.187 176.951 176.870 -0.176 0.000 1.021 48 L CA -1.254 53.512 54.840 -0.124 0.000 0.823 48 L CB 1.903 43.948 42.059 -0.024 0.000 1.366 48 L HN 0.650 nan 8.230 nan 0.000 0.423 49 N N -0.134 118.465 118.700 -0.167 0.000 2.525 49 N HA 0.103 4.841 4.740 -0.004 0.000 0.271 49 N C 0.836 176.254 175.510 -0.153 0.000 1.194 49 N CA -0.168 52.793 53.050 -0.148 0.000 0.964 49 N CB 2.185 40.597 38.487 -0.125 0.000 1.126 49 N HN 0.332 nan 8.380 nan 0.000 0.452 50 V N 1.305 121.091 119.914 -0.214 0.000 2.594 50 V HA -0.218 3.900 4.120 -0.004 0.000 0.253 50 V C 2.294 178.272 176.094 -0.193 0.000 1.069 50 V CA 2.114 64.228 62.300 -0.309 0.000 1.082 50 V CB -0.912 30.499 31.823 -0.687 0.000 0.680 50 V HN 0.822 nan 8.190 nan 0.000 0.469 51 T N -2.745 111.726 114.554 -0.138 0.000 2.951 51 T HA -0.165 4.183 4.350 -0.004 0.000 0.268 51 T C 1.434 176.086 174.700 -0.081 0.000 1.073 51 T CA 1.196 63.249 62.100 -0.077 0.000 1.134 51 T CB -0.380 68.454 68.868 -0.058 0.000 0.884 51 T HN 0.406 nan 8.240 nan 0.000 0.479 52 D N 1.641 121.981 120.400 -0.101 0.000 2.263 52 D HA 0.018 4.656 4.640 -0.004 0.000 0.208 52 D C 1.887 178.110 176.300 -0.128 0.000 0.971 52 D CA 0.626 54.562 54.000 -0.106 0.000 0.867 52 D CB -0.192 40.543 40.800 -0.109 0.000 0.929 52 D HN 0.450 nan 8.370 nan 0.000 0.492 53 L N -0.444 120.699 121.223 -0.134 0.000 2.341 53 L HA 0.129 4.467 4.340 -0.004 0.000 0.214 53 L C 1.438 178.246 176.870 -0.102 0.000 1.115 53 L CA 0.412 55.161 54.840 -0.152 0.000 0.820 53 L CB -0.510 41.474 42.059 -0.125 0.000 0.944 53 L HN 0.014 nan 8.230 nan 0.000 0.452 54 G N 1.257 110.011 108.800 -0.077 0.000 2.338 54 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.296 54 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.296 54 G C 0.432 175.279 174.900 -0.088 0.000 1.040 54 G CA 0.192 45.246 45.100 -0.076 0.000 1.004 54 G HN 0.368 nan 8.290 nan 0.000 0.509 55 L N -0.610 120.563 121.223 -0.084 0.000 2.700 55 L HA 0.451 4.789 4.340 -0.004 0.000 0.234 55 L C 1.953 178.507 176.870 -0.527 0.000 1.156 55 L CA 0.620 55.356 54.840 -0.175 0.000 0.946 55 L CB 0.188 42.270 42.059 0.039 0.000 1.216 55 L HN 0.957 nan 8.230 nan 0.000 0.493 56 G N -1.407 107.142 108.800 -0.419 0.000 2.163 56 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.213 56 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.213 56 G C -0.219 174.420 174.900 -0.435 0.000 0.991 56 G CA -0.603 44.232 45.100 -0.442 0.000 0.653 56 G HN 0.185 nan 8.290 nan 0.000 0.518 57 Y N 0.730 120.995 120.300 -0.058 0.000 2.387 57 Y HA 0.624 5.172 4.550 -0.003 0.000 0.330 57 Y C 0.650 176.535 175.900 -0.024 0.000 1.133 57 Y CA -1.131 56.943 58.100 -0.044 0.000 1.152 57 Y CB 1.235 39.716 38.460 0.034 0.000 1.215 57 Y HN 0.144 nan 8.280 nan 0.000 0.466 58 E N 1.621 121.924 120.200 0.172 0.000 2.256 58 E HA 0.354 4.702 4.350 -0.004 0.000 0.243 58 E C -0.668 176.000 176.600 0.113 0.000 0.925 58 E CA -0.410 56.048 56.400 0.097 0.000 0.748 58 E CB 1.407 31.144 29.700 0.061 0.000 1.206 58 E HN 0.565 nan 8.360 nan 0.000 0.428 59 T N 0.380 114.986 114.554 0.087 0.000 2.812 59 T HA 0.296 4.644 4.350 -0.004 0.000 0.294 59 T C -0.172 174.534 174.700 0.010 0.000 1.159 59 T CA -0.620 61.527 62.100 0.078 0.000 1.008 59 T CB 1.145 70.105 68.868 0.154 0.000 1.289 59 T HN 0.126 nan 8.240 nan 0.000 0.514 60 K N 0.729 121.136 120.400 0.011 0.000 2.402 60 K HA 0.293 4.610 4.320 -0.004 0.000 0.204 60 K C 0.306 176.892 176.600 -0.024 0.000 1.056 60 K CA -0.085 56.195 56.287 -0.011 0.000 1.069 60 K CB 0.667 33.169 32.500 0.004 0.000 0.888 60 K HN 0.580 nan 8.250 nan 0.000 0.546 61 E N 1.567 121.747 120.200 -0.032 0.000 2.392 61 E HA 0.115 4.462 4.350 -0.004 0.000 0.256 61 E C -0.193 176.339 176.600 -0.113 0.000 1.145 61 E CA 0.361 56.739 56.400 -0.036 0.000 0.929 61 E CB 0.876 30.599 29.700 0.039 0.000 0.998 61 E HN 0.102 nan 8.360 nan 0.000 0.442 62 E N 0.370 120.538 120.200 -0.053 0.000 2.423 62 E HA 0.640 4.988 4.350 -0.004 0.000 0.269 62 E C -0.669 175.946 176.600 0.026 0.000 0.948 62 E CA -0.734 55.650 56.400 -0.026 0.000 0.802 62 E CB 2.063 31.799 29.700 0.061 0.000 1.339 62 E HN 0.355 nan 8.360 nan 0.000 0.445 63 L N -2.493 118.787 121.223 0.094 0.000 2.720 63 L HA 0.613 4.951 4.340 -0.004 0.000 0.261 63 L C -1.506 175.530 176.870 0.277 0.000 1.046 63 L CA -1.186 53.752 54.840 0.164 0.000 0.886 63 L CB 1.440 43.576 42.059 0.129 0.000 1.493 63 L HN 0.372 nan 8.230 nan 0.000 0.407 64 I N 2.245 122.966 120.570 0.250 0.000 2.312 64 I HA 0.346 4.514 4.170 -0.004 0.000 0.290 64 I C -0.735 175.552 176.117 0.283 0.000 1.008 64 I CA -0.050 61.396 61.300 0.243 0.000 1.226 64 I CB 1.028 39.110 38.000 0.135 0.000 1.371 64 I HN 0.523 nan 8.210 nan 0.000 0.468 65 F N 7.642 127.685 119.950 0.155 0.000 2.408 65 F HA 0.535 5.062 4.527 -0.001 0.000 0.344 65 F C 0.031 175.925 175.800 0.156 0.000 1.112 65 F CA -0.420 57.673 58.000 0.155 0.000 1.096 65 F CB 0.747 39.838 39.000 0.152 0.000 1.129 65 F HN 0.399 nan 8.300 nan 0.000 0.486 66 R N 5.623 125.715 120.500 -0.680 0.000 2.740 66 R HA 0.485 4.823 4.340 -0.004 0.000 0.282 66 R C -1.631 174.239 176.300 -0.715 0.000 0.969 66 R CA -0.940 54.834 56.100 -0.544 0.000 0.918 66 R CB 2.268 32.386 30.300 -0.303 0.000 1.175 66 R HN 0.799 nan 8.270 nan 0.000 0.464 67 Y N -2.110 117.889 120.300 -0.502 0.000 2.655 67 Y HA 0.594 5.143 4.550 -0.002 0.000 0.336 67 Y C -1.265 174.539 175.900 -0.160 0.000 1.154 67 Y CA -1.380 56.527 58.100 -0.322 0.000 1.055 67 Y CB 0.944 39.294 38.460 -0.184 0.000 1.295 67 Y HN 0.440 nan 8.280 nan 0.000 0.465 68 c N 2.763 121.385 118.600 0.036 0.000 2.329 68 c HA 0.849 5.417 4.570 -0.004 0.000 0.329 68 c C -0.220 173.939 174.090 0.116 0.000 1.275 68 c CA -0.354 55.957 56.329 -0.030 0.000 1.726 68 c CB -0.041 42.451 42.510 -0.030 0.000 2.291 68 c HN 0.832 nan 8.230 nan 0.000 0.514 69 S N 1.931 117.646 115.700 0.025 0.000 2.599 69 S HA 0.995 5.462 4.470 -0.004 0.000 0.287 69 S C -0.408 174.215 174.600 0.039 0.000 1.105 69 S CA 0.121 58.384 58.200 0.105 0.000 0.899 69 S CB 1.816 65.127 63.200 0.186 0.000 1.100 69 S HN 2.168 nan 8.310 nan 0.000 0.482 70 G N 0.387 109.218 108.800 0.052 0.000 2.408 70 G HA2 0.285 4.243 3.960 -0.004 0.000 0.682 70 G HA3 0.285 4.243 3.960 -0.004 0.000 0.682 70 G C -0.616 174.299 174.900 0.025 0.000 1.303 70 G CA -0.322 44.795 45.100 0.028 0.000 0.966 70 G HN 1.237 nan 8.290 nan 0.000 0.560 71 S N -1.855 113.856 115.700 0.017 0.000 2.690 71 S HA 0.719 5.187 4.470 -0.004 0.000 0.291 71 S C 0.477 175.083 174.600 0.009 0.000 1.138 71 S CA 0.025 58.234 58.200 0.015 0.000 1.013 71 S CB 0.871 64.078 63.200 0.013 0.000 1.053 71 S HN 1.132 nan 8.310 nan 0.000 0.539 72 c N 1.365 119.971 118.600 0.010 0.000 2.358 72 c HA 0.584 5.151 4.570 -0.004 0.000 0.354 72 c C 2.032 176.125 174.090 0.006 0.000 1.183 72 c CA 0.090 56.423 56.329 0.008 0.000 2.150 72 c CB 0.650 43.168 42.510 0.013 0.000 2.361 72 c HN 1.055 nan 8.230 nan 0.000 0.535 73 D N 0.327 120.729 120.400 0.004 0.000 2.265 73 D HA 0.165 4.803 4.640 -0.004 0.000 0.208 73 D C 1.480 177.782 176.300 0.003 0.000 0.977 73 D CA 1.798 55.799 54.000 0.003 0.000 0.871 73 D CB -0.255 40.547 40.800 0.002 0.000 0.925 73 D HN 1.689 nan 8.370 nan 0.000 0.485 74 A N -3.096 119.727 122.820 0.005 0.000 3.383 74 A HA 0.240 4.558 4.320 -0.004 0.000 0.264 74 A C 1.127 178.711 177.584 0.000 0.000 1.154 74 A CA 2.057 54.095 52.037 0.002 0.000 1.179 74 A CB -1.808 17.191 19.000 -0.002 0.000 1.133 74 A HN 2.161 nan 8.150 nan 0.000 0.933 75 A N -3.184 119.639 122.820 0.005 0.000 2.593 75 A HA 0.839 5.157 4.320 -0.004 0.000 0.304 75 A C 0.727 178.319 177.584 0.014 0.000 1.233 75 A CA 1.148 53.189 52.037 0.007 0.000 0.661 75 A CB 0.392 19.393 19.000 0.002 0.000 1.338 75 A HN 1.638 nan 8.150 nan 0.000 0.495 76 E N -2.487 117.722 120.200 0.015 0.000 4.229 76 E HA -0.150 4.198 4.350 -0.004 0.000 0.250 76 E C 0.245 176.860 176.600 0.026 0.000 0.673 76 E CA 1.059 57.468 56.400 0.016 0.000 2.335 76 E CB -1.354 28.354 29.700 0.012 0.000 1.684 76 E HN 0.978 nan 8.360 nan 0.000 0.598 77 T N -0.677 113.901 114.554 0.041 0.000 2.934 77 T HA 0.389 4.737 4.350 -0.004 0.000 0.283 77 T C 1.076 175.814 174.700 0.064 0.000 1.005 77 T CA 0.407 62.544 62.100 0.061 0.000 1.041 77 T CB 1.509 70.436 68.868 0.098 0.000 1.042 77 T HN 0.180 nan 8.240 nan 0.000 0.505 78 T N 2.398 116.997 114.554 0.075 0.000 2.821 78 T HA -0.064 4.284 4.350 -0.004 0.000 0.267 78 T C 1.412 176.167 174.700 0.092 0.000 1.046 78 T CA 1.191 63.331 62.100 0.068 0.000 1.139 78 T CB -0.529 68.378 68.868 0.065 0.000 0.871 78 T HN 0.685 nan 8.240 nan 0.000 0.454 79 Y N 2.403 122.704 120.300 0.002 0.000 2.165 79 Y HA -0.180 4.368 4.550 -0.004 0.000 0.286 79 Y C 2.019 177.920 175.900 0.003 0.000 1.155 79 Y CA 1.386 59.488 58.100 0.002 0.000 1.164 79 Y CB -0.350 38.112 38.460 0.003 0.000 0.978 79 Y HN 0.146 nan 8.280 nan 0.000 0.513 80 D N -0.378 120.014 120.400 -0.014 0.000 2.162 80 D HA -0.107 4.531 4.640 -0.004 0.000 0.203 80 D C 1.989 178.236 176.300 -0.088 0.000 0.967 80 D CA 0.966 54.913 54.000 -0.089 0.000 0.840 80 D CB -0.078 40.728 40.800 0.009 0.000 0.972 80 D HN 0.382 nan 8.370 nan 0.000 0.482 81 K N 0.464 120.838 120.400 -0.043 0.000 2.103 81 K HA -0.085 4.232 4.320 -0.004 0.000 0.207 81 K C 2.206 178.767 176.600 -0.064 0.000 1.048 81 K CA 0.768 57.032 56.287 -0.038 0.000 0.930 81 K CB 0.038 32.530 32.500 -0.013 0.000 0.716 81 K HN 0.180 nan 8.250 nan 0.000 0.444 82 I N 0.738 121.252 120.570 -0.093 0.000 2.353 82 I HA -0.234 3.934 4.170 -0.004 0.000 0.248 82 I C 2.102 178.127 176.117 -0.155 0.000 1.119 82 I CA 0.853 62.088 61.300 -0.108 0.000 1.417 82 I CB -0.180 37.764 38.000 -0.094 0.000 1.078 82 I HN 0.104 nan 8.210 nan 0.000 0.421 83 L N 0.978 122.052 121.223 -0.250 0.000 2.017 83 L HA -0.244 4.094 4.340 -0.004 0.000 0.208 83 L C 2.700 179.494 176.870 -0.127 0.000 1.073 83 L CA 1.645 56.345 54.840 -0.234 0.000 0.745 83 L CB -0.613 41.258 42.059 -0.314 0.000 0.894 83 L HN 0.249 nan 8.230 nan 0.000 0.432 84 K N 0.136 120.475 120.400 -0.101 0.000 2.057 84 K HA -0.198 4.120 4.320 -0.004 0.000 0.207 84 K C 1.865 178.435 176.600 -0.050 0.000 1.049 84 K CA 1.790 58.040 56.287 -0.061 0.000 0.931 84 K CB -0.026 32.446 32.500 -0.046 0.000 0.714 84 K HN 0.242 nan 8.250 nan 0.000 0.440 85 N N 1.033 119.702 118.700 -0.052 0.000 2.142 85 N HA -0.103 4.635 4.740 -0.004 0.000 0.186 85 N C 1.818 177.306 175.510 -0.038 0.000 1.023 85 N CA 1.031 54.058 53.050 -0.039 0.000 0.852 85 N CB -0.220 38.247 38.487 -0.034 0.000 0.998 85 N HN 0.206 nan 8.380 nan 0.000 0.424 86 L N 0.005 121.198 121.223 -0.050 0.000 2.141 86 L HA -0.079 4.259 4.340 -0.004 0.000 0.209 86 L C 2.356 179.204 176.870 -0.036 0.000 1.094 86 L CA 0.751 55.565 54.840 -0.043 0.000 0.763 86 L CB -0.340 41.687 42.059 -0.053 0.000 0.908 86 L HN 0.181 nan 8.230 nan 0.000 0.437 87 S N -0.123 115.552 115.700 -0.041 0.000 2.355 87 S HA -0.209 4.259 4.470 -0.004 0.000 0.222 87 S C 2.150 176.736 174.600 -0.023 0.000 1.031 87 S CA 1.229 59.410 58.200 -0.031 0.000 0.993 87 S CB -0.050 63.130 63.200 -0.034 0.000 0.859 87 S HN 0.333 nan 8.310 nan 0.000 0.453 88 R N 1.515 122.001 120.500 -0.023 0.000 2.080 88 R HA -0.130 4.208 4.340 -0.004 0.000 0.236 88 R C 1.667 177.958 176.300 -0.014 0.000 1.137 88 R CA 2.116 58.206 56.100 -0.017 0.000 0.943 88 R CB -0.555 29.735 30.300 -0.017 0.000 0.846 88 R HN 0.634 nan 8.270 nan 0.000 0.431 89 N N -0.102 118.589 118.700 -0.016 0.000 2.521 89 N HA -0.062 4.676 4.740 -0.004 0.000 0.188 89 N C 0.431 175.934 175.510 -0.012 0.000 1.146 89 N CA 1.114 54.157 53.050 -0.013 0.000 0.893 89 N CB -0.248 38.231 38.487 -0.012 0.000 0.975 89 N HN 0.425 nan 8.380 nan 0.000 0.451 90 R N -1.678 118.814 120.500 -0.014 0.000 3.641 90 R HA -0.197 4.141 4.340 -0.004 0.000 0.286 90 R C 1.130 177.424 176.300 -0.011 0.000 1.153 90 R CA 1.858 57.951 56.100 -0.012 0.000 0.775 90 R CB -3.291 27.004 30.300 -0.009 0.000 1.215 90 R HN 0.930 nan 8.270 nan 0.000 0.474 91 R N -0.333 120.159 120.500 -0.013 0.000 2.568 91 R HA 0.765 5.103 4.340 -0.004 0.000 0.288 91 R C 0.864 177.157 176.300 -0.012 0.000 1.077 91 R CA 0.827 56.920 56.100 -0.011 0.000 1.102 91 R CB -0.060 30.234 30.300 -0.010 0.000 1.278 91 R HN 0.810 nan 8.270 nan 0.000 0.560 97 V N 0.817 120.736 119.914 0.008 0.000 2.711 97 V HA 0.951 5.069 4.120 -0.004 0.000 0.304 97 V C 0.778 176.880 176.094 0.014 0.000 1.097 97 V CA 0.188 62.498 62.300 0.017 0.000 0.906 97 V CB 1.396 33.233 31.823 0.025 0.000 1.015 97 V HN 1.545 nan 8.190 nan 0.000 0.427 98 G N 3.034 111.846 108.800 0.021 0.000 3.482 98 G HA2 0.128 4.085 3.960 -0.004 0.000 0.120 98 G HA3 0.128 4.085 3.960 -0.004 0.000 0.120 98 G C -0.207 174.715 174.900 0.035 0.000 1.169 98 G CA -0.219 44.887 45.100 0.010 0.000 1.382 98 G HN 0.524 nan 8.290 nan 0.000 0.629 99 Q N 0.574 120.385 119.800 0.019 0.000 2.526 99 Q HA 0.558 4.895 4.340 -0.004 0.000 0.207 99 Q C 0.520 176.553 176.000 0.055 0.000 1.078 99 Q CA 0.124 55.944 55.803 0.029 0.000 1.041 99 Q CB 0.899 29.643 28.738 0.009 0.000 1.228 99 Q HN 0.573 nan 8.270 nan 0.000 0.603 100 A N -0.017 122.837 122.820 0.055 0.000 2.327 100 A HA 0.380 4.697 4.320 -0.004 0.000 0.255 100 A C -0.505 177.103 177.584 0.039 0.000 1.099 100 A CA -0.310 51.760 52.037 0.056 0.000 0.801 100 A CB 0.374 19.406 19.000 0.052 0.000 1.062 100 A HN 0.740 nan 8.150 nan 0.000 0.496 101 C N -1.014 118.307 119.300 0.035 0.000 2.783 101 C HA 0.470 4.928 4.460 -0.004 0.000 0.312 101 C C 0.232 175.234 174.990 0.021 0.000 1.182 101 C CA -1.048 57.988 59.018 0.030 0.000 1.432 101 C CB 0.371 28.133 27.740 0.036 0.000 1.933 101 C HN 0.933 nan 8.230 nan 0.000 0.473 102 c N 5.031 123.642 118.600 0.018 0.000 2.610 102 c HA 0.505 5.073 4.570 -0.004 0.000 0.382 102 c C 0.250 174.345 174.090 0.008 0.000 1.287 102 c CA 0.498 56.831 56.329 0.006 0.000 1.640 102 c CB -1.760 40.754 42.510 0.007 0.000 2.335 102 c HN 0.847 nan 8.230 nan 0.000 0.577 103 R N 4.961 125.453 120.500 -0.013 0.000 2.855 103 R HA 0.558 4.895 4.340 -0.004 0.000 0.266 103 R C -2.963 173.285 176.300 -0.087 0.000 1.034 103 R CA -2.239 53.850 56.100 -0.019 0.000 0.944 103 R CB 1.065 31.367 30.300 0.003 0.000 1.219 103 R HN 0.336 nan 8.270 nan 0.000 0.474 104 P HA 0.218 nan 4.420 nan 0.000 0.276 104 P C 0.617 177.711 177.300 -0.343 0.000 1.235 104 P CA -0.032 62.863 63.100 -0.342 0.000 0.772 104 P CB 0.307 31.628 31.700 -0.631 0.000 0.871 105 I N 0.362 120.755 120.570 -0.296 0.000 4.070 105 I HA 0.567 4.735 4.170 -0.004 0.000 0.328 105 I C 0.394 176.375 176.117 -0.227 0.000 1.298 105 I CA -0.016 61.161 61.300 -0.205 0.000 1.173 105 I CB 0.434 38.363 38.000 -0.118 0.000 1.051 105 I HN 0.119 nan 8.210 nan 0.000 0.409 106 A N 0.563 123.181 122.820 -0.337 0.000 2.515 106 A HA 0.774 5.092 4.320 -0.004 0.000 0.298 106 A C -1.530 175.803 177.584 -0.418 0.000 1.059 106 A CA -0.324 51.560 52.037 -0.256 0.000 0.698 106 A CB 1.086 20.012 19.000 -0.124 0.000 1.289 106 A HN 0.148 nan 8.150 nan 0.000 0.404 107 F N 0.860 120.792 119.950 -0.030 0.000 2.507 107 F HA 0.415 4.939 4.527 -0.005 0.000 0.327 107 F C 0.639 176.411 175.800 -0.048 0.000 1.068 107 F CA -0.267 57.704 58.000 -0.047 0.000 0.965 107 F CB 1.449 40.437 39.000 -0.020 0.000 1.192 107 F HN 0.552 nan 8.300 nan 0.000 0.476 108 D N 0.727 121.202 120.400 0.125 0.000 2.384 108 D HA 0.034 4.671 4.640 -0.004 0.000 0.244 108 D C -0.467 175.908 176.300 0.125 0.000 1.251 108 D CA 0.108 54.144 54.000 0.060 0.000 0.961 108 D CB 0.564 41.352 40.800 -0.021 0.000 1.116 108 D HN 0.391 nan 8.370 nan 0.000 0.484 109 D N 0.525 121.003 120.400 0.129 0.000 2.382 109 D HA 0.037 4.675 4.640 -0.004 0.000 0.240 109 D C -0.288 176.156 176.300 0.241 0.000 1.146 109 D CA 0.008 54.096 54.000 0.147 0.000 0.897 109 D CB 0.460 41.323 40.800 0.105 0.000 1.197 109 D HN 0.141 nan 8.370 nan 0.000 0.432 110 D N 0.759 121.265 120.400 0.177 0.000 2.506 110 D HA 0.077 4.714 4.640 -0.004 0.000 0.234 110 D C -0.020 176.349 176.300 0.115 0.000 1.143 110 D CA 0.186 54.279 54.000 0.156 0.000 0.871 110 D CB 0.509 41.355 40.800 0.075 0.000 1.190 110 D HN 0.154 nan 8.370 nan 0.000 0.459 111 L N 1.419 122.639 121.223 -0.006 0.000 2.313 111 L HA 0.347 4.685 4.340 -0.004 0.000 0.283 111 L C -0.511 176.390 176.870 0.052 0.000 1.013 111 L CA -0.188 54.640 54.840 -0.019 0.000 0.816 111 L CB 1.325 43.288 42.059 -0.159 0.000 1.236 111 L HN 0.177 nan 8.230 nan 0.000 0.419 112 S N 4.046 119.809 115.700 0.105 0.000 2.593 112 S HA 0.857 5.325 4.470 -0.004 0.000 0.297 112 S C -1.090 173.683 174.600 0.288 0.000 1.112 112 S CA -0.361 57.907 58.200 0.114 0.000 1.043 112 S CB 1.391 64.601 63.200 0.017 0.000 1.054 112 S HN 0.495 nan 8.310 nan 0.000 0.516 113 F N -0.020 119.985 119.950 0.091 0.000 2.703 113 F HA 0.649 5.173 4.527 -0.005 0.000 0.308 113 F C -1.899 173.960 175.800 0.100 0.000 1.126 113 F CA -1.361 56.689 58.000 0.084 0.000 0.959 113 F CB 0.591 39.574 39.000 -0.028 0.000 1.297 113 F HN 0.375 nan 8.300 nan 0.000 0.441 114 L N 3.883 125.154 121.223 0.080 0.000 2.264 114 L HA 0.448 4.786 4.340 -0.004 0.000 0.289 114 L C -0.258 176.630 176.870 0.030 0.000 1.044 114 L CA -0.093 54.607 54.840 -0.233 0.000 0.807 114 L CB 0.325 42.124 42.059 -0.434 0.000 1.192 114 L HN 0.800 nan 8.230 nan 0.000 0.425 115 D N 2.098 122.528 120.400 0.050 0.000 2.393 115 D HA -0.006 4.632 4.640 -0.004 0.000 0.246 115 D C 0.280 176.615 176.300 0.059 0.000 1.275 115 D CA -0.170 53.926 54.000 0.160 0.000 0.979 115 D CB 0.595 41.538 40.800 0.239 0.000 1.101 115 D HN 0.505 nan 8.370 nan 0.000 0.505 116 D N -1.264 119.178 120.400 0.070 0.000 2.348 116 D HA -0.122 4.516 4.640 -0.004 0.000 0.216 116 D C 0.810 177.120 176.300 0.016 0.000 0.970 116 D CA 0.723 54.742 54.000 0.032 0.000 0.889 116 D CB -0.384 40.437 40.800 0.034 0.000 0.912 116 D HN 0.507 nan 8.370 nan 0.000 0.524 117 N N 0.248 118.963 118.700 0.025 0.000 2.251 117 N HA 0.044 4.782 4.740 -0.004 0.000 0.217 117 N C 0.056 175.553 175.510 -0.022 0.000 1.124 117 N CA -0.004 53.053 53.050 0.012 0.000 0.843 117 N CB -0.228 38.281 38.487 0.037 0.000 1.024 117 N HN -0.059 nan 8.380 nan 0.000 0.501 118 L N -1.526 119.661 121.223 -0.061 0.000 3.865 118 L HA -0.197 4.140 4.340 -0.004 0.000 0.408 118 L C -1.092 175.670 176.870 -0.181 0.000 1.209 118 L CA -0.070 54.691 54.840 -0.131 0.000 0.940 118 L CB -2.431 39.575 42.059 -0.089 0.000 1.971 118 L HN -0.040 nan 8.230 nan 0.000 0.899 119 V N -0.809 119.000 119.914 -0.175 0.000 2.555 119 V HA 0.483 4.601 4.120 -0.004 0.000 0.302 119 V C 0.104 175.983 176.094 -0.358 0.000 1.038 119 V CA -0.632 61.537 62.300 -0.218 0.000 0.887 119 V CB 1.842 33.585 31.823 -0.134 0.000 0.991 119 V HN 0.037 nan 8.190 nan 0.000 0.434 120 Y N 3.356 123.457 120.300 -0.333 0.000 2.307 120 Y HA 0.521 5.069 4.550 -0.003 0.000 0.324 120 Y C 0.725 176.172 175.900 -0.755 0.000 1.238 120 Y CA 0.040 57.892 58.100 -0.412 0.000 1.280 120 Y CB 0.799 39.096 38.460 -0.273 0.000 1.248 120 Y HN 0.577 nan 8.280 nan 0.000 0.508 121 H N 2.337 121.103 119.070 -0.506 0.000 2.961 121 H HA 0.537 5.091 4.556 -0.004 0.000 0.371 121 H C -1.310 173.707 175.328 -0.518 0.000 1.190 121 H CA -0.809 54.878 56.048 -0.602 0.000 1.138 121 H CB 2.295 31.453 29.762 -1.008 0.000 1.816 121 H HN 0.473 nan 8.280 nan 0.000 0.551 122 I N 2.753 123.246 120.570 -0.129 0.000 2.466 122 I HA 0.220 4.388 4.170 -0.004 0.000 0.289 122 I C -0.372 175.759 176.117 0.023 0.000 1.026 122 I CA -0.541 60.728 61.300 -0.052 0.000 1.078 122 I CB 2.094 40.072 38.000 -0.038 0.000 1.249 122 I HN 0.136 nan 8.210 nan 0.000 0.429 123 L N 6.584 127.819 121.223 0.020 0.000 2.260 123 L HA 0.508 4.846 4.340 -0.004 0.000 0.289 123 L C 0.090 176.977 176.870 0.028 0.000 1.057 123 L CA -0.363 54.476 54.840 -0.001 0.000 0.811 123 L CB 0.673 42.634 42.059 -0.164 0.000 1.184 123 L HN 0.536 nan 8.230 nan 0.000 0.429 124 R N 3.150 123.715 120.500 0.108 0.000 2.460 124 R HA 0.316 4.654 4.340 -0.004 0.000 0.303 124 R C -0.115 176.243 176.300 0.097 0.000 0.968 124 R CA -0.889 55.284 56.100 0.120 0.000 0.889 124 R CB 1.325 31.651 30.300 0.043 0.000 1.123 124 R HN 0.428 nan 8.270 nan 0.000 0.455 125 K N 1.890 122.317 120.400 0.045 0.000 3.071 125 K HA -0.214 4.104 4.320 -0.004 0.000 0.262 125 K C 0.947 177.455 176.600 -0.154 0.000 0.977 125 K CA 1.002 57.087 56.287 -0.336 0.000 0.721 125 K CB -0.988 30.989 32.500 -0.872 0.000 1.293 125 K HN 0.753 nan 8.250 nan 0.000 0.475 126 H N -1.999 117.110 119.070 0.065 0.000 2.482 126 H HA 0.166 4.720 4.556 -0.004 0.000 0.286 126 H C 0.504 176.070 175.328 0.397 0.000 1.017 126 H CA 0.651 56.823 56.048 0.208 0.000 1.322 126 H CB 0.542 30.426 29.762 0.204 0.000 1.426 126 H HN 0.111 nan 8.280 nan 0.000 0.546 127 S N -0.211 115.274 115.700 -0.359 0.000 2.548 127 S HA 0.675 5.143 4.470 -0.004 0.000 0.286 127 S C -1.000 173.585 174.600 -0.024 0.000 1.098 127 S CA -0.238 57.810 58.200 -0.252 0.000 0.930 127 S CB 1.604 64.516 63.200 -0.479 0.000 1.070 127 S HN 0.676 nan 8.310 nan 0.000 0.480 128 A N 2.835 125.570 122.820 -0.142 0.000 2.306 128 A HA 0.601 4.919 4.320 -0.004 0.000 0.314 128 A C 0.628 178.089 177.584 -0.205 0.000 1.164 128 A CA -0.484 51.422 52.037 -0.220 0.000 0.822 128 A CB 0.920 19.752 19.000 -0.280 0.000 1.130 128 A HN 0.954 nan 8.150 nan 0.000 0.496 129 K N 0.683 120.959 120.400 -0.206 0.000 2.262 129 K HA 0.184 4.502 4.320 -0.004 0.000 0.200 129 K C 0.488 176.998 176.600 -0.150 0.000 1.058 129 K CA 0.621 56.824 56.287 -0.141 0.000 0.974 129 K CB 0.249 32.695 32.500 -0.089 0.000 0.910 129 K HN 0.751 nan 8.250 nan 0.000 0.484 130 R N -0.697 119.693 120.500 -0.184 0.000 2.808 130 R HA 0.457 4.795 4.340 -0.004 0.000 0.272 130 R C -1.449 174.744 176.300 -0.179 0.000 0.995 130 R CA -0.956 55.050 56.100 -0.156 0.000 0.917 130 R CB 2.262 32.492 30.300 -0.118 0.000 1.217 130 R HN 0.079 nan 8.270 nan 0.000 0.471 131 c N 0.486 119.002 118.600 -0.139 0.000 2.626 131 c HA 0.903 5.471 4.570 -0.004 0.000 0.310 131 c C 0.240 174.278 174.090 -0.087 0.000 1.191 131 c CA -0.657 55.598 56.329 -0.123 0.000 1.517 131 c CB 1.483 43.924 42.510 -0.115 0.000 2.102 131 c HN 0.982 nan 8.230 nan 0.000 0.479 132 G N 0.159 108.916 108.800 -0.072 0.000 2.694 132 G HA2 0.601 4.559 3.960 -0.004 0.000 0.290 132 G HA3 0.601 4.559 3.960 -0.004 0.000 0.290 132 G C -1.448 173.434 174.900 -0.030 0.000 1.386 132 G CA -0.333 44.739 45.100 -0.047 0.000 0.872 132 G HN 0.823 nan 8.290 nan 0.000 0.475 133 c N 1.021 119.612 118.600 -0.016 0.000 2.373 133 c HA 0.645 5.213 4.570 -0.004 0.000 0.354 133 c C 0.705 174.799 174.090 0.005 0.000 1.249 133 c CA -0.328 56.001 56.329 -0.001 0.000 1.784 133 c CB -2.158 40.355 42.510 0.005 0.000 2.408 133 c HN 0.584 nan 8.230 nan 0.000 0.542 134 I N 0.000 120.577 120.570 0.011 0.000 2.984 134 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 134 I CA 0.000 61.308 61.300 0.014 0.000 1.566 134 I CB 0.000 38.001 38.000 0.001 0.000 1.214 134 I HN 0.000 nan 8.210 nan 0.000 0.494