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 2o2v_1_B DATA FIRST_RESID 42 DATA SEQUENCE QSDVRIKFEH NGERRIIAFS RPVKYEDVEH KVTTVFGQPL DLHYMNNELS DATA SEQUENCE ILLKNQDDLD KAIDILDRSS SMKSLRILLL SQ 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 42 Q HA 0.000 nan 4.340 nan 0.000 0.214 42 Q C 0.000 176.008 176.000 0.013 0.000 1.003 42 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 42 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 43 S N -1.241 114.468 115.700 0.015 0.000 2.776 43 S HA 0.861 5.331 4.470 -0.000 0.000 0.306 43 S C -0.251 174.365 174.600 0.027 0.000 1.114 43 S CA -0.486 57.725 58.200 0.018 0.000 0.973 43 S CB 1.037 64.246 63.200 0.016 0.000 1.250 43 S HN 0.458 nan 8.310 nan 0.000 0.549 44 D N 0.897 121.316 120.400 0.031 0.000 2.449 44 D HA 0.228 4.868 4.640 -0.000 0.000 0.236 44 D C -0.311 176.025 176.300 0.060 0.000 1.149 44 D CA 0.052 54.082 54.000 0.049 0.000 0.878 44 D CB 0.396 41.220 40.800 0.041 0.000 1.198 44 D HN 0.343 nan 8.370 nan 0.000 0.446 45 V N 3.533 123.502 119.914 0.093 0.000 2.455 45 V HA 0.132 4.252 4.120 -0.000 0.000 0.273 45 V C 0.842 177.016 176.094 0.133 0.000 1.045 45 V CA -0.227 62.126 62.300 0.088 0.000 0.976 45 V CB 0.397 32.260 31.823 0.068 0.000 0.993 45 V HN 0.286 nan 8.190 nan 0.000 0.475 46 R N 5.334 125.880 120.500 0.077 0.000 2.254 46 R HA 0.600 4.940 4.340 -0.000 0.000 0.318 46 R C -0.730 175.591 176.300 0.034 0.000 1.031 46 R CA -0.274 55.870 56.100 0.074 0.000 0.905 46 R CB 1.115 31.440 30.300 0.041 0.000 1.050 46 R HN 0.612 nan 8.270 nan 0.000 0.456 47 I N 2.808 123.394 120.570 0.028 0.000 2.378 47 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 47 I C -0.002 175.962 176.117 -0.254 0.000 0.992 47 I CA -0.681 60.495 61.300 -0.208 0.000 1.154 47 I CB 1.757 39.482 38.000 -0.458 0.000 1.315 47 I HN 0.401 nan 8.210 nan 0.000 0.448 48 K N 7.269 127.548 120.400 -0.202 0.000 2.257 48 K HA 0.382 4.702 4.320 -0.000 0.000 0.270 48 K C -1.120 175.439 176.600 -0.069 0.000 1.098 48 K CA -0.412 55.836 56.287 -0.066 0.000 0.943 48 K CB 0.330 32.833 32.500 0.005 0.000 1.316 48 K HN 0.246 nan 8.250 nan 0.000 0.447 49 F N 2.479 122.525 119.950 0.161 0.000 2.429 49 F HA 0.198 4.725 4.527 0.000 0.000 0.348 49 F C 0.528 176.394 175.800 0.111 0.000 1.109 49 F CA -0.041 58.042 58.000 0.139 0.000 1.232 49 F CB 0.969 40.116 39.000 0.246 0.000 1.157 49 F HN 0.413 nan 8.300 nan 0.000 0.564 50 E N 1.533 121.875 120.200 0.237 0.000 2.199 50 E HA 0.369 4.719 4.350 -0.000 0.000 0.265 50 E C -1.536 175.124 176.600 0.100 0.000 0.882 50 E CA -0.866 55.622 56.400 0.147 0.000 0.759 50 E CB 2.193 31.946 29.700 0.088 0.000 1.148 50 E HN 0.535 nan 8.360 nan 0.000 0.412 51 H N 2.673 121.714 119.070 -0.049 0.000 3.149 51 H HA 0.200 4.756 4.556 0.000 0.000 0.334 51 H C -0.977 174.338 175.328 -0.021 0.000 1.000 51 H CA -0.631 55.337 56.048 -0.134 0.000 1.415 51 H CB 0.371 29.856 29.762 -0.462 0.000 1.819 51 H HN 0.450 nan 8.280 nan 0.000 0.486 52 N N 3.893 122.343 118.700 -0.417 0.000 2.714 52 N HA -0.164 4.576 4.740 -0.000 0.000 0.253 52 N C 1.019 176.457 175.510 -0.122 0.000 1.024 52 N CA 1.855 54.713 53.050 -0.319 0.000 0.726 52 N CB -1.271 36.944 38.487 -0.454 0.000 0.908 52 N HN 1.261 nan 8.380 nan 0.000 0.542 53 G N -1.071 107.690 108.800 -0.065 0.000 2.162 53 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 53 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 53 G C -0.136 174.776 174.900 0.019 0.000 0.976 53 G CA 0.765 45.854 45.100 -0.019 0.000 0.655 53 G HN 0.694 nan 8.290 nan 0.000 0.533 54 E N -0.401 119.830 120.200 0.051 0.000 2.288 54 E HA 0.700 5.050 4.350 -0.000 0.000 0.268 54 E C 0.096 176.785 176.600 0.148 0.000 0.885 54 E CA -1.092 55.369 56.400 0.102 0.000 0.767 54 E CB 1.139 30.924 29.700 0.141 0.000 1.220 54 E HN 0.336 nan 8.360 nan 0.000 0.427 55 R N 2.576 123.163 120.500 0.146 0.000 2.637 55 R HA 0.584 4.924 4.340 -0.000 0.000 0.291 55 R C -0.607 175.817 176.300 0.207 0.000 0.963 55 R CA -1.009 55.196 56.100 0.176 0.000 0.901 55 R CB 1.680 32.050 30.300 0.117 0.000 1.160 55 R HN 0.353 nan 8.270 nan 0.000 0.457 56 R N 2.590 123.262 120.500 0.287 0.000 2.564 56 R HA 0.459 4.799 4.340 -0.000 0.000 0.284 56 R C -0.841 175.635 176.300 0.292 0.000 1.031 56 R CA -0.679 55.590 56.100 0.282 0.000 0.904 56 R CB 2.005 32.520 30.300 0.358 0.000 1.199 56 R HN 0.569 nan 8.270 nan 0.000 0.443 57 I N 4.511 125.193 120.570 0.187 0.000 2.362 57 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 57 I C -0.100 176.101 176.117 0.141 0.000 0.994 57 I CA -0.604 60.782 61.300 0.144 0.000 1.158 57 I CB 1.378 39.425 38.000 0.079 0.000 1.315 57 I HN 0.360 nan 8.210 nan 0.000 0.451 58 I N 5.345 126.026 120.570 0.186 0.000 2.509 58 I HA 0.546 4.715 4.170 -0.000 0.000 0.293 58 I C 0.104 176.235 176.117 0.024 0.000 1.020 58 I CA -0.634 60.719 61.300 0.089 0.000 1.088 58 I CB 2.106 40.189 38.000 0.138 0.000 1.267 58 I HN 0.565 nan 8.210 nan 0.000 0.430 59 A N 6.187 128.944 122.820 -0.106 0.000 2.309 59 A HA 0.760 5.080 4.320 -0.000 0.000 0.298 59 A C -1.104 176.335 177.584 -0.242 0.000 1.165 59 A CA -0.081 51.923 52.037 -0.055 0.000 0.821 59 A CB 0.169 19.152 19.000 -0.028 0.000 1.102 59 A HN 0.537 nan 8.150 nan 0.000 0.500 60 F N 1.320 121.287 119.950 0.029 0.000 2.467 60 F HA 0.338 4.864 4.527 -0.001 0.000 0.336 60 F C 0.842 176.654 175.800 0.021 0.000 1.123 60 F CA -0.187 57.833 58.000 0.033 0.000 0.964 60 F CB 2.188 41.211 39.000 0.038 0.000 1.136 60 F HN 0.487 nan 8.300 nan 0.000 0.447 61 S N 3.228 119.015 115.700 0.144 0.000 2.537 61 S HA 0.209 4.679 4.470 -0.000 0.000 0.286 61 S C 0.341 175.004 174.600 0.104 0.000 1.299 61 S CA -0.493 57.763 58.200 0.093 0.000 1.067 61 S CB 0.216 63.452 63.200 0.059 0.000 0.864 61 S HN 0.483 nan 8.310 nan 0.000 0.494 62 R N 2.814 123.357 120.500 0.072 0.000 2.594 62 R HA 0.270 4.610 4.340 -0.000 0.000 0.272 62 R C -1.996 174.329 176.300 0.043 0.000 1.074 62 R CA -1.258 54.874 56.100 0.054 0.000 1.105 62 R CB -0.182 30.140 30.300 0.036 0.000 1.008 62 R HN 0.436 nan 8.270 nan 0.000 0.472 63 P HA 0.068 nan 4.420 nan 0.000 0.276 63 P C -0.735 176.594 177.300 0.048 0.000 1.230 63 P CA -0.257 62.863 63.100 0.033 0.000 0.776 63 P CB 0.776 32.489 31.700 0.023 0.000 0.888 64 V N 4.564 124.503 119.914 0.041 0.000 2.498 64 V HA 0.177 4.296 4.120 -0.000 0.000 0.279 64 V C 0.706 176.814 176.094 0.024 0.000 1.048 64 V CA -0.326 61.999 62.300 0.043 0.000 0.967 64 V CB 0.688 32.508 31.823 -0.006 0.000 0.988 64 V HN 0.460 nan 8.190 nan 0.000 0.473 65 K N 3.312 123.737 120.400 0.042 0.000 2.159 65 K HA 0.258 4.577 4.320 -0.000 0.000 0.266 65 K C 0.470 177.101 176.600 0.053 0.000 0.975 65 K CA -0.682 55.640 56.287 0.058 0.000 0.865 65 K CB 1.523 34.063 32.500 0.068 0.000 1.087 65 K HN 0.654 nan 8.250 nan 0.000 0.446 66 Y N 2.497 122.775 120.300 -0.036 0.000 2.114 66 Y HA -0.294 4.255 4.550 -0.001 0.000 0.282 66 Y C 2.120 178.017 175.900 -0.005 0.000 1.165 66 Y CA 2.105 60.181 58.100 -0.039 0.000 1.148 66 Y CB 0.323 38.764 38.460 -0.032 0.000 0.972 66 Y HN 0.718 nan 8.280 nan 0.000 0.504 67 E N 0.321 120.591 120.200 0.116 0.000 2.110 67 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 67 E C 1.523 178.137 176.600 0.024 0.000 0.988 67 E CA 1.721 58.154 56.400 0.055 0.000 0.804 67 E CB -0.233 29.521 29.700 0.090 0.000 0.745 67 E HN 0.582 nan 8.360 nan 0.000 0.458 68 D N -0.145 120.286 120.400 0.052 0.000 2.149 68 D HA -0.096 4.543 4.640 -0.000 0.000 0.201 68 D C 2.103 178.515 176.300 0.186 0.000 0.972 68 D CA 0.733 54.821 54.000 0.146 0.000 0.835 68 D CB -0.035 40.877 40.800 0.186 0.000 0.966 68 D HN 0.090 nan 8.370 nan 0.000 0.476 69 V N 1.418 121.300 119.914 -0.054 0.000 2.307 69 V HA -0.167 3.952 4.120 -0.000 0.000 0.245 69 V C 2.445 178.493 176.094 -0.076 0.000 1.045 69 V CA 1.391 63.585 62.300 -0.177 0.000 1.024 69 V CB -0.293 31.280 31.823 -0.417 0.000 0.651 69 V HN 0.089 nan 8.190 nan 0.000 0.449 70 E N -0.470 119.593 120.200 -0.228 0.000 2.077 70 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 70 E C 2.199 178.775 176.600 -0.041 0.000 0.989 70 E CA 1.284 57.564 56.400 -0.199 0.000 0.800 70 E CB -0.456 29.057 29.700 -0.312 0.000 0.746 70 E HN 0.737 nan 8.360 nan 0.000 0.452 71 H N 0.646 119.687 119.070 -0.049 0.000 2.353 71 H HA -0.121 4.436 4.556 0.001 0.000 0.300 71 H C 2.033 177.368 175.328 0.012 0.000 1.090 71 H CA 1.964 58.008 56.048 -0.007 0.000 1.327 71 H CB 0.355 30.126 29.762 0.015 0.000 1.383 71 H HN -0.078 nan 8.280 nan 0.000 0.508 72 K N 0.696 121.107 120.400 0.019 0.000 2.057 72 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 72 K C 2.349 178.873 176.600 -0.127 0.000 1.049 72 K CA 1.427 57.709 56.287 -0.008 0.000 0.931 72 K CB -0.665 32.035 32.500 0.333 0.000 0.714 72 K HN 0.137 nan 8.250 nan 0.000 0.440 73 V N 0.632 120.475 119.914 -0.117 0.000 2.332 73 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 73 V C 2.041 178.090 176.094 -0.075 0.000 1.055 73 V CA 2.426 64.645 62.300 -0.134 0.000 1.038 73 V CB -0.809 30.902 31.823 -0.187 0.000 0.651 73 V HN 0.474 nan 8.190 nan 0.000 0.450 74 T N 0.002 114.477 114.554 -0.133 0.000 2.746 74 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 74 T C 1.982 176.579 174.700 -0.172 0.000 1.039 74 T CA 2.146 64.168 62.100 -0.129 0.000 1.142 74 T CB -0.495 68.307 68.868 -0.109 0.000 0.866 74 T HN 0.782 nan 8.240 nan 0.000 0.444 75 T N 0.112 114.497 114.554 -0.281 0.000 2.942 75 T HA 0.033 4.383 4.350 -0.000 0.000 0.265 75 T C 2.041 176.598 174.700 -0.239 0.000 1.062 75 T CA 0.598 62.542 62.100 -0.260 0.000 1.139 75 T CB -0.633 68.038 68.868 -0.328 0.000 0.883 75 T HN 0.206 nan 8.240 nan 0.000 0.468 76 V N -0.065 119.663 119.914 -0.310 0.000 2.446 76 V HA 0.164 4.283 4.120 -0.000 0.000 0.244 76 V C 1.966 177.690 176.094 -0.617 0.000 1.039 76 V CA 1.195 63.186 62.300 -0.515 0.000 1.045 76 V CB -0.605 30.781 31.823 -0.729 0.000 0.681 76 V HN 0.447 nan 8.190 nan 0.000 0.459 77 F N 0.056 119.888 119.950 -0.197 0.000 2.721 77 F HA 0.499 5.026 4.527 -0.001 0.000 0.301 77 F C 1.813 177.532 175.800 -0.135 0.000 1.096 77 F CA 0.673 58.563 58.000 -0.183 0.000 1.308 77 F CB 0.232 39.030 39.000 -0.337 0.000 1.086 77 F HN 0.238 nan 8.300 nan 0.000 0.587 78 G N 0.914 109.709 108.800 -0.008 0.000 2.157 78 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.239 78 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.239 78 G C -0.054 174.840 174.900 -0.010 0.000 0.982 78 G CA 0.185 45.275 45.100 -0.017 0.000 0.650 78 G HN 0.506 nan 8.290 nan 0.000 0.527 79 Q N -1.658 118.132 119.800 -0.016 0.000 2.594 79 Q HA 0.575 4.915 4.340 -0.000 0.000 0.278 79 Q C -3.483 172.490 176.000 -0.044 0.000 0.961 79 Q CA -1.992 53.798 55.803 -0.022 0.000 0.844 79 Q CB 1.296 30.030 28.738 -0.007 0.000 1.475 79 Q HN 0.113 nan 8.270 nan 0.000 0.389 80 P HA 0.292 nan 4.420 nan 0.000 0.271 80 P C -1.039 176.229 177.300 -0.054 0.000 1.216 80 P CA 0.061 63.137 63.100 -0.040 0.000 0.776 80 P CB 0.482 32.174 31.700 -0.012 0.000 0.881 81 L N 1.938 123.115 121.223 -0.077 0.000 2.434 81 L HA 0.395 4.735 4.340 -0.000 0.000 0.260 81 L C -0.281 176.563 176.870 -0.044 0.000 0.983 81 L CA -1.038 53.755 54.840 -0.078 0.000 0.820 81 L CB 2.085 44.030 42.059 -0.191 0.000 1.361 81 L HN 0.161 nan 8.230 nan 0.000 0.410 82 D N 2.473 122.874 120.400 0.002 0.000 2.389 82 D HA 0.310 4.950 4.640 -0.000 0.000 0.247 82 D C -0.387 175.893 176.300 -0.033 0.000 1.128 82 D CA 0.248 54.236 54.000 -0.021 0.000 0.884 82 D CB 1.260 42.051 40.800 -0.016 0.000 1.194 82 D HN 0.241 nan 8.370 nan 0.000 0.441 83 L N 3.617 124.791 121.223 -0.081 0.000 2.255 83 L HA 0.216 4.555 4.340 -0.000 0.000 0.289 83 L C 0.258 177.062 176.870 -0.111 0.000 1.046 83 L CA -0.430 54.405 54.840 -0.008 0.000 0.816 83 L CB 0.533 42.620 42.059 0.047 0.000 1.197 83 L HN 0.209 nan 8.230 nan 0.000 0.427 84 H N 3.490 122.614 119.070 0.091 0.000 2.623 84 H HA 0.111 4.667 4.556 0.000 0.000 0.299 84 H C -0.869 174.518 175.328 0.098 0.000 1.052 84 H CA -0.623 55.474 56.048 0.082 0.000 1.231 84 H CB 1.385 31.170 29.762 0.039 0.000 1.389 84 H HN 0.435 nan 8.280 nan 0.000 0.469 85 Y N 4.944 125.296 120.300 0.087 0.000 2.496 85 Y HA 0.101 4.651 4.550 -0.000 0.000 0.334 85 Y C -0.686 175.247 175.900 0.054 0.000 1.080 85 Y CA -0.512 57.615 58.100 0.045 0.000 1.355 85 Y CB 0.428 38.897 38.460 0.016 0.000 1.193 85 Y HN 0.447 nan 8.280 nan 0.000 0.523 86 M N 6.412 125.678 119.600 -0.557 0.000 2.294 86 M HA 0.258 4.738 4.480 -0.000 0.000 0.335 86 M C -0.923 175.018 176.300 -0.598 0.000 1.079 86 M CA -0.499 54.535 55.300 -0.444 0.000 0.982 86 M CB 1.482 33.971 32.600 -0.186 0.000 1.651 86 M HN 0.684 nan 8.290 nan 0.000 0.437 87 N N 3.964 122.414 118.700 -0.417 0.000 2.609 87 N HA 0.272 5.012 4.740 -0.000 0.000 0.268 87 N C -0.202 175.228 175.510 -0.135 0.000 1.106 87 N CA 0.210 53.108 53.050 -0.252 0.000 0.823 87 N CB 0.601 38.956 38.487 -0.219 0.000 1.263 87 N HN 0.690 nan 8.380 nan 0.000 0.533 88 N N 1.860 120.500 118.700 -0.099 0.000 1.347 88 N HA -0.293 4.447 4.740 -0.000 0.000 0.141 88 N C 0.233 175.705 175.510 -0.064 0.000 0.677 88 N CA 1.935 54.946 53.050 -0.064 0.000 1.016 88 N CB -0.659 37.802 38.487 -0.044 0.000 1.268 88 N HN 0.689 nan 8.380 nan 0.000 0.487 89 E N 1.210 121.379 120.200 -0.050 0.000 2.489 89 E HA 0.209 4.558 4.350 -0.000 0.000 0.193 89 E C -0.055 176.518 176.600 -0.045 0.000 1.057 89 E CA 0.164 56.538 56.400 -0.043 0.000 0.866 89 E CB 0.184 29.866 29.700 -0.030 0.000 0.916 89 E HN 0.282 nan 8.360 nan 0.000 0.500 90 L N 0.898 122.086 121.223 -0.057 0.000 2.334 90 L HA 0.424 4.764 4.340 -0.000 0.000 0.276 90 L C -0.012 176.808 176.870 -0.084 0.000 1.014 90 L CA -0.722 54.087 54.840 -0.051 0.000 0.815 90 L CB 1.756 43.792 42.059 -0.037 0.000 1.268 90 L HN -0.044 nan 8.230 nan 0.000 0.428 91 S N 2.391 118.066 115.700 -0.042 0.000 2.596 91 S HA 0.786 5.255 4.470 -0.000 0.000 0.270 91 S C -1.045 173.592 174.600 0.063 0.000 1.155 91 S CA -0.794 57.388 58.200 -0.030 0.000 0.827 91 S CB 2.413 65.613 63.200 0.001 0.000 1.130 91 S HN 0.591 nan 8.310 nan 0.000 0.467 92 I N 1.055 121.699 120.570 0.123 0.000 2.656 92 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 92 I C -1.612 174.580 176.117 0.125 0.000 1.144 92 I CA -1.241 60.143 61.300 0.139 0.000 1.038 92 I CB 1.759 39.842 38.000 0.139 0.000 1.244 92 I HN 0.843 nan 8.210 nan 0.000 0.420 93 L N 7.912 129.162 121.223 0.045 0.000 2.477 93 L HA 0.266 4.606 4.340 -0.000 0.000 0.272 93 L C -1.016 175.834 176.870 -0.034 0.000 1.157 93 L CA 0.590 55.358 54.840 -0.120 0.000 0.889 93 L CB 0.218 42.196 42.059 -0.135 0.000 1.158 93 L HN 0.444 nan 8.230 nan 0.000 0.473 94 L N 6.850 128.067 121.223 -0.011 0.000 2.261 94 L HA 0.326 4.665 4.340 -0.000 0.000 0.289 94 L C 0.959 177.876 176.870 0.078 0.000 1.059 94 L CA -0.198 54.669 54.840 0.046 0.000 0.816 94 L CB 0.389 42.510 42.059 0.104 0.000 1.191 94 L HN 0.697 nan 8.230 nan 0.000 0.431 95 K N 2.215 122.574 120.400 -0.069 0.000 2.354 95 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 95 K C -0.322 175.954 176.600 -0.540 0.000 1.038 95 K CA 0.060 56.255 56.287 -0.153 0.000 1.052 95 K CB 0.386 32.815 32.500 -0.118 0.000 0.861 95 K HN 0.796 nan 8.250 nan 0.000 0.535 96 N N -2.178 116.040 118.700 -0.803 0.000 3.356 96 N HA -0.074 4.666 4.740 -0.000 0.000 0.246 96 N C 0.110 175.255 175.510 -0.607 0.000 1.480 96 N CA -0.679 51.795 53.050 -0.960 0.000 0.877 96 N CB 0.497 38.722 38.487 -0.436 0.000 1.431 96 N HN -0.318 nan 8.380 nan 0.000 0.500 97 Q N -0.060 119.526 119.800 -0.356 0.000 2.061 97 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 97 Q C 0.948 176.899 176.000 -0.083 0.000 0.984 97 Q CA 2.462 58.205 55.803 -0.101 0.000 0.846 97 Q CB -0.625 28.086 28.738 -0.045 0.000 0.902 97 Q HN 0.767 nan 8.270 nan 0.000 0.421 98 D N -0.583 119.754 120.400 -0.104 0.000 2.117 98 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 98 D C 1.142 177.398 176.300 -0.074 0.000 0.987 98 D CA 1.500 55.454 54.000 -0.075 0.000 0.829 98 D CB -0.195 40.563 40.800 -0.070 0.000 0.961 98 D HN 0.298 nan 8.370 nan 0.000 0.460 99 D N -0.270 120.074 120.400 -0.092 0.000 2.104 99 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 99 D C 2.065 178.326 176.300 -0.064 0.000 0.994 99 D CA 0.581 54.538 54.000 -0.071 0.000 0.830 99 D CB -0.491 40.266 40.800 -0.072 0.000 0.959 99 D HN 0.233 nan 8.370 nan 0.000 0.452 100 L N 1.177 122.377 121.223 -0.038 0.000 2.046 100 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 100 L C 1.422 178.246 176.870 -0.077 0.000 1.077 100 L CA 1.842 56.663 54.840 -0.032 0.000 0.747 100 L CB -0.554 41.541 42.059 0.059 0.000 0.896 100 L HN -0.160 nan 8.230 nan 0.000 0.432 101 D N -0.392 119.974 120.400 -0.058 0.000 2.123 101 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 101 D C 2.106 178.360 176.300 -0.076 0.000 0.992 101 D CA 1.034 54.999 54.000 -0.058 0.000 0.833 101 D CB -0.069 40.706 40.800 -0.042 0.000 0.954 101 D HN 0.210 nan 8.370 nan 0.000 0.455 102 K N 0.850 121.201 120.400 -0.081 0.000 2.097 102 K HA 0.017 4.337 4.320 -0.000 0.000 0.206 102 K C 2.005 178.520 176.600 -0.142 0.000 1.049 102 K CA 0.953 57.189 56.287 -0.086 0.000 0.933 102 K CB -0.799 31.663 32.500 -0.064 0.000 0.717 102 K HN 0.104 nan 8.250 nan 0.000 0.442 103 A N 1.125 123.812 122.820 -0.221 0.000 1.902 103 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 103 A C 2.307 179.692 177.584 -0.332 0.000 1.181 103 A CA 1.354 53.126 52.037 -0.441 0.000 0.623 103 A CB -0.602 18.049 19.000 -0.583 0.000 0.818 103 A HN 0.225 nan 8.150 nan 0.000 0.443 104 I N -0.422 120.024 120.570 -0.206 0.000 2.315 104 I HA -0.226 3.943 4.170 -0.000 0.000 0.248 104 I C 2.215 178.277 176.117 -0.091 0.000 1.117 104 I CA 1.773 62.995 61.300 -0.130 0.000 1.404 104 I CB -0.388 37.558 38.000 -0.091 0.000 1.071 104 I HN 0.430 nan 8.210 nan 0.000 0.419 105 D N 1.384 121.733 120.400 -0.085 0.000 2.117 105 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 105 D C 2.150 178.420 176.300 -0.050 0.000 0.987 105 D CA 1.389 55.356 54.000 -0.055 0.000 0.829 105 D CB 0.014 40.785 40.800 -0.048 0.000 0.961 105 D HN 0.271 nan 8.370 nan 0.000 0.460 106 I N -0.081 120.447 120.570 -0.071 0.000 2.179 106 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 106 I C 2.300 178.406 176.117 -0.020 0.000 1.088 106 I CA 0.532 61.810 61.300 -0.037 0.000 1.357 106 I CB -0.280 37.701 38.000 -0.032 0.000 1.051 106 I HN 0.182 nan 8.210 nan 0.000 0.409 107 L N 0.762 121.956 121.223 -0.049 0.000 2.012 107 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 107 L C 1.879 178.743 176.870 -0.010 0.000 1.073 107 L CA 2.087 56.915 54.840 -0.020 0.000 0.748 107 L CB -0.694 41.340 42.059 -0.041 0.000 0.891 107 L HN 0.183 nan 8.230 nan 0.000 0.431 108 D N -0.674 119.714 120.400 -0.019 0.000 2.224 108 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 108 D C 2.242 178.539 176.300 -0.004 0.000 0.965 108 D CA 0.932 54.926 54.000 -0.010 0.000 0.852 108 D CB -0.035 40.757 40.800 -0.014 0.000 0.947 108 D HN 0.398 nan 8.370 nan 0.000 0.494 109 R N 0.062 120.560 120.500 -0.004 0.000 2.276 109 R HA 0.111 4.450 4.340 -0.000 0.000 0.196 109 R C 0.825 177.129 176.300 0.007 0.000 0.961 109 R CA -0.005 56.096 56.100 0.001 0.000 1.024 109 R CB 0.276 30.576 30.300 0.000 0.000 0.940 109 R HN -0.107 nan 8.270 nan 0.000 0.480 110 S N 0.355 116.062 115.700 0.011 0.000 2.523 110 S HA 0.044 4.514 4.470 -0.000 0.000 0.275 110 S C 1.233 175.841 174.600 0.015 0.000 1.281 110 S CA -0.592 57.619 58.200 0.018 0.000 1.050 110 S CB 1.185 64.402 63.200 0.028 0.000 0.937 110 S HN 0.324 nan 8.310 nan 0.000 0.492 111 S N 3.732 119.440 115.700 0.014 0.000 2.489 111 S HA 0.072 4.542 4.470 -0.000 0.000 0.228 111 S C 1.832 176.440 174.600 0.013 0.000 0.995 111 S CA 0.663 58.870 58.200 0.012 0.000 0.934 111 S CB -0.573 62.633 63.200 0.010 0.000 0.771 111 S HN 0.817 nan 8.310 nan 0.000 0.522 112 S N 1.776 117.486 115.700 0.017 0.000 2.433 112 S HA 0.485 4.955 4.470 -0.000 0.000 0.216 112 S C 0.882 175.494 174.600 0.021 0.000 1.031 112 S CA 0.021 58.232 58.200 0.018 0.000 0.931 112 S CB -0.420 62.792 63.200 0.019 0.000 0.875 112 S HN 0.379 nan 8.310 nan 0.000 0.553 113 M N 2.014 121.630 119.600 0.027 0.000 2.248 113 M HA 0.136 4.616 4.480 -0.000 0.000 0.345 113 M C 0.413 176.730 176.300 0.027 0.000 1.243 113 M CA 0.213 55.534 55.300 0.034 0.000 1.090 113 M CB 0.841 33.473 32.600 0.053 0.000 1.683 113 M HN 0.176 nan 8.290 nan 0.000 0.450 114 K N 0.721 121.137 120.400 0.027 0.000 2.438 114 K HA 0.200 4.520 4.320 -0.000 0.000 0.206 114 K C -0.209 176.405 176.600 0.023 0.000 1.081 114 K CA 0.158 56.459 56.287 0.022 0.000 1.053 114 K CB 0.753 33.264 32.500 0.020 0.000 0.908 114 K HN 0.779 nan 8.250 nan 0.000 0.556 115 S N -0.221 115.496 115.700 0.028 0.000 2.607 115 S HA 0.529 4.999 4.470 -0.000 0.000 0.273 115 S C -0.714 173.910 174.600 0.040 0.000 1.148 115 S CA -0.944 57.270 58.200 0.023 0.000 0.833 115 S CB 1.557 64.767 63.200 0.018 0.000 1.130 115 S HN 0.046 nan 8.310 nan 0.000 0.470 116 L N 1.948 123.182 121.223 0.019 0.000 2.260 116 L HA 0.495 4.835 4.340 -0.000 0.000 0.289 116 L C 0.611 177.516 176.870 0.059 0.000 1.057 116 L CA -0.488 54.392 54.840 0.067 0.000 0.811 116 L CB 1.020 43.056 42.059 -0.038 0.000 1.184 116 L HN 0.717 nan 8.230 nan 0.000 0.429 117 R N 5.167 125.752 120.500 0.141 0.000 2.216 117 R HA 0.515 4.854 4.340 -0.000 0.000 0.332 117 R C -0.984 175.363 176.300 0.079 0.000 1.056 117 R CA -0.290 55.841 56.100 0.050 0.000 0.901 117 R CB 0.535 30.838 30.300 0.005 0.000 1.039 117 R HN 0.577 nan 8.270 nan 0.000 0.456 118 I N 6.376 126.970 120.570 0.041 0.000 2.439 118 I HA 0.157 4.327 4.170 -0.000 0.000 0.283 118 I C -0.811 175.390 176.117 0.140 0.000 1.023 118 I CA -1.131 60.229 61.300 0.099 0.000 1.100 118 I CB 1.798 39.831 38.000 0.054 0.000 1.238 118 I HN 0.472 nan 8.210 nan 0.000 0.445 119 L N 8.195 129.500 121.223 0.136 0.000 2.319 119 L HA 0.432 4.772 4.340 -0.000 0.000 0.280 119 L C -0.837 176.135 176.870 0.170 0.000 1.099 119 L CA 0.242 55.153 54.840 0.118 0.000 0.828 119 L CB 0.625 42.716 42.059 0.054 0.000 1.150 119 L HN 0.425 nan 8.230 nan 0.000 0.442 120 L N 6.858 128.144 121.223 0.105 0.000 2.282 120 L HA 0.520 4.860 4.340 -0.000 0.000 0.288 120 L C -0.590 176.352 176.870 0.119 0.000 1.033 120 L CA -0.341 54.528 54.840 0.047 0.000 0.807 120 L CB 1.108 43.004 42.059 -0.272 0.000 1.209 120 L HN 0.583 nan 8.230 nan 0.000 0.423 121 L N 1.596 122.904 121.223 0.141 0.000 2.388 121 L HA 0.454 4.794 4.340 -0.000 0.000 0.264 121 L C -0.004 176.925 176.870 0.098 0.000 0.998 121 L CA -0.618 54.296 54.840 0.123 0.000 0.817 121 L CB 2.445 44.557 42.059 0.090 0.000 1.338 121 L HN 0.489 nan 8.230 nan 0.000 0.414 122 S N 1.435 117.184 115.700 0.083 0.000 2.549 122 S HA 0.289 4.759 4.470 -0.000 0.000 0.286 122 S C 0.471 175.109 174.600 0.063 0.000 1.314 122 S CA -0.229 58.006 58.200 0.059 0.000 1.062 122 S CB 1.165 64.398 63.200 0.055 0.000 0.865 122 S HN 0.624 nan 8.310 nan 0.000 0.498 123 Q N 0.000 119.829 119.800 0.049 0.000 2.315 123 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 123 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 123 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 123 Q HN 0.000 nan 8.270 nan 0.000 0.481