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 3kio_1_C DATA FIRST_RESID 13 DATA SEQUENCE RIHLRPGSLR GAAPAKLHLL PCDVLVSRPA PVDRFFTPAV RHDADGLQAS DATA SEQUENCE FRGRGLRGEE VAVPPGFAGF VXVTEEKGEG LIGKLNFSGD AEDKADEAQE DATA SEQUENCE PLERXXXXXX XXXXXXXXXX XXXLWGLETV PG 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.297 176.300 -0.005 0.000 0.893 13 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 13 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 14 I N 0.547 121.114 120.570 -0.006 0.000 2.433 14 I HA 0.821 4.991 4.170 -0.000 0.000 0.292 14 I C 0.607 176.717 176.117 -0.013 0.000 1.001 14 I CA -1.203 60.092 61.300 -0.008 0.000 1.119 14 I CB 2.094 40.090 38.000 -0.007 0.000 1.289 14 I HN 0.648 nan 8.210 nan 0.000 0.438 15 H N 5.504 124.565 119.070 -0.016 0.000 2.524 15 H HA 0.902 5.458 4.556 -0.000 0.000 0.353 15 H C -1.250 174.060 175.328 -0.029 0.000 1.136 15 H CA -0.897 55.139 56.048 -0.021 0.000 1.193 15 H CB 2.238 31.989 29.762 -0.019 0.000 1.558 15 H HN 0.806 nan 8.280 nan 0.000 0.515 16 L N 3.299 124.498 121.223 -0.040 0.000 2.504 16 L HA 0.489 4.828 4.340 -0.000 0.000 0.265 16 L C 0.178 177.010 176.870 -0.064 0.000 0.975 16 L CA -0.858 53.948 54.840 -0.056 0.000 0.864 16 L CB 1.472 43.487 42.059 -0.073 0.000 1.212 16 L HN 0.909 nan 8.230 nan 0.000 0.416 17 R N 5.793 126.259 120.500 -0.056 0.000 2.641 17 R HA 0.336 4.675 4.340 -0.000 0.000 0.269 17 R C -1.925 174.331 176.300 -0.073 0.000 1.074 17 R CA -0.867 55.200 56.100 -0.054 0.000 1.133 17 R CB 0.713 30.989 30.300 -0.039 0.000 1.029 17 R HN 0.516 nan 8.270 nan 0.000 0.488 18 P HA -0.009 nan 4.420 nan 0.000 0.239 18 P C 0.902 178.160 177.300 -0.071 0.000 1.184 18 P CA 1.075 64.126 63.100 -0.082 0.000 0.760 18 P CB -0.028 31.638 31.700 -0.056 0.000 0.884 19 G N -0.031 108.735 108.800 -0.056 0.000 2.494 19 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 19 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 19 G C 1.766 176.639 174.900 -0.045 0.000 1.140 19 G CA 0.591 45.668 45.100 -0.039 0.000 0.801 19 G HN 0.331 nan 8.290 nan 0.000 0.536 20 S N 0.882 116.541 115.700 -0.068 0.000 2.338 20 S HA -0.042 4.428 4.470 -0.000 0.000 0.218 20 S C 1.960 176.494 174.600 -0.111 0.000 1.032 20 S CA 0.968 59.123 58.200 -0.076 0.000 0.999 20 S CB -0.476 62.670 63.200 -0.090 0.000 0.905 20 S HN 0.427 nan 8.310 nan 0.000 0.439 21 L N 0.496 121.581 121.223 -0.229 0.000 2.803 21 L HA 0.653 4.993 4.340 -0.000 0.000 0.241 21 L C 0.017 176.810 176.870 -0.128 0.000 1.404 21 L CA -0.323 54.267 54.840 -0.417 0.000 1.211 21 L CB -1.172 40.298 42.059 -0.981 0.000 1.585 21 L HN 0.295 nan 8.230 nan 0.000 0.430 22 R N -0.199 120.294 120.500 -0.011 0.000 2.745 22 R HA 0.530 4.870 4.340 -0.000 0.000 0.290 22 R C 0.497 176.824 176.300 0.045 0.000 1.260 22 R CA 0.016 56.139 56.100 0.039 0.000 1.045 22 R CB 0.233 30.536 30.300 0.005 0.000 1.257 22 R HN 0.645 nan 8.270 nan 0.000 0.400 23 G N 0.087 108.930 108.800 0.071 0.000 2.299 23 G HA2 0.157 4.117 3.960 -0.000 0.000 0.237 23 G HA3 0.157 4.117 3.960 -0.000 0.000 0.237 23 G C 1.028 175.968 174.900 0.066 0.000 1.027 23 G CA 0.602 45.735 45.100 0.056 0.000 0.619 23 G HN 2.419 nan 8.290 nan 0.000 0.513 24 A N 0.730 123.600 122.820 0.083 0.000 2.624 24 A HA 0.517 4.837 4.320 -0.000 0.000 0.231 24 A C 1.131 178.773 177.584 0.096 0.000 1.034 24 A CA 1.579 53.671 52.037 0.093 0.000 0.754 24 A CB -0.020 19.057 19.000 0.129 0.000 0.953 24 A HN 2.250 nan 8.150 nan 0.000 0.509 25 A N 4.090 126.954 122.820 0.074 0.000 2.322 25 A HA 0.645 4.964 4.320 -0.000 0.000 0.269 25 A C -2.287 175.333 177.584 0.059 0.000 1.094 25 A CA -1.562 50.511 52.037 0.058 0.000 0.807 25 A CB -0.265 18.762 19.000 0.046 0.000 1.047 25 A HN 0.665 nan 8.150 nan 0.000 0.487 26 P HA 0.330 nan 4.420 nan 0.000 0.268 26 P C -0.622 176.701 177.300 0.039 0.000 1.205 26 P CA 0.414 63.535 63.100 0.035 0.000 0.771 26 P CB 0.844 32.559 31.700 0.025 0.000 0.858 27 A N 2.662 125.504 122.820 0.037 0.000 2.374 27 A HA 0.602 4.922 4.320 -0.000 0.000 0.317 27 A C -0.518 177.089 177.584 0.038 0.000 1.094 27 A CA -0.777 51.286 52.037 0.044 0.000 0.765 27 A CB 0.972 20.001 19.000 0.049 0.000 1.268 27 A HN 0.413 nan 8.150 nan 0.000 0.438 28 K N 2.037 122.466 120.400 0.050 0.000 2.248 28 K HA 0.606 4.926 4.320 -0.000 0.000 0.281 28 K C -1.348 175.277 176.600 0.043 0.000 1.054 28 K CA -0.063 56.245 56.287 0.034 0.000 0.903 28 K CB 0.321 32.863 32.500 0.070 0.000 1.077 28 K HN 0.596 nan 8.250 nan 0.000 0.474 29 L N 5.757 126.975 121.223 -0.007 0.000 2.319 29 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 29 L C -0.295 176.547 176.870 -0.046 0.000 1.005 29 L CA -0.892 53.956 54.840 0.013 0.000 0.828 29 L CB 1.279 43.345 42.059 0.012 0.000 1.227 29 L HN 0.651 nan 8.230 nan 0.000 0.415 30 H N 3.845 122.933 119.070 0.030 0.000 2.463 30 H HA 0.385 4.941 4.556 -0.000 0.000 0.332 30 H C -0.904 174.374 175.328 -0.084 0.000 1.127 30 H CA -0.823 55.250 56.048 0.042 0.000 1.238 30 H CB 3.336 33.144 29.762 0.077 0.000 1.478 30 H HN 0.289 nan 8.280 nan 0.000 0.499 31 L N 4.526 125.765 121.223 0.027 0.000 2.295 31 L HA 0.289 4.628 4.340 -0.000 0.000 0.281 31 L C -1.096 175.750 176.870 -0.041 0.000 1.018 31 L CA -0.335 54.445 54.840 -0.101 0.000 0.841 31 L CB 0.292 42.209 42.059 -0.236 0.000 1.218 31 L HN 0.414 nan 8.230 nan 0.000 0.424 32 L N 6.525 127.687 121.223 -0.103 0.000 2.375 32 L HA 0.509 4.849 4.340 -0.000 0.000 0.271 32 L C -1.265 175.572 176.870 -0.055 0.000 1.107 32 L CA -1.393 53.381 54.840 -0.109 0.000 0.806 32 L CB 0.477 42.372 42.059 -0.274 0.000 1.146 32 L HN 0.508 nan 8.230 nan 0.000 0.447 33 P HA 0.057 nan 4.420 nan 0.000 0.253 33 P C -0.646 176.666 177.300 0.020 0.000 1.508 33 P CA -0.045 63.062 63.100 0.011 0.000 0.883 33 P CB -0.227 31.494 31.700 0.034 0.000 1.519 34 C N -2.311 116.994 119.300 0.009 0.000 2.782 34 C HA 0.569 5.029 4.460 -0.000 0.000 0.328 34 C C -0.785 174.211 174.990 0.010 0.000 1.145 34 C CA -1.074 57.969 59.018 0.042 0.000 1.358 34 C CB 1.503 29.328 27.740 0.142 0.000 1.841 34 C HN 0.027 nan 8.230 nan 0.000 0.477 35 D N 2.640 123.049 120.400 0.015 0.000 2.380 35 D HA 0.394 5.034 4.640 -0.000 0.000 0.230 35 D C -0.008 176.300 176.300 0.013 0.000 1.154 35 D CA 0.046 54.044 54.000 -0.005 0.000 0.859 35 D CB 1.444 42.240 40.800 -0.007 0.000 1.045 35 D HN 0.570 nan 8.370 nan 0.000 0.495 36 V N 6.279 126.192 119.914 -0.002 0.000 2.405 36 V HA 0.056 4.176 4.120 -0.000 0.000 0.264 36 V C 1.783 177.873 176.094 -0.007 0.000 1.048 36 V CA -0.218 62.091 62.300 0.015 0.000 0.966 36 V CB 0.964 32.789 31.823 0.003 0.000 1.015 36 V HN 0.542 nan 8.190 nan 0.000 0.477 37 L N 4.750 125.972 121.223 -0.001 0.000 2.610 37 L HA 0.113 4.453 4.340 -0.000 0.000 0.232 37 L C 0.151 177.015 176.870 -0.011 0.000 1.149 37 L CA 0.598 55.433 54.840 -0.008 0.000 0.872 37 L CB 0.189 42.245 42.059 -0.006 0.000 0.992 37 L HN 0.478 nan 8.230 nan 0.000 0.447 38 V N -1.103 118.804 119.914 -0.012 0.000 2.525 38 V HA 0.222 4.342 4.120 -0.000 0.000 0.299 38 V C 0.049 176.133 176.094 -0.017 0.000 1.034 38 V CA -0.690 61.602 62.300 -0.013 0.000 0.863 38 V CB 1.861 33.678 31.823 -0.011 0.000 0.999 38 V HN 0.003 nan 8.190 nan 0.000 0.423 39 S N 5.509 121.199 115.700 -0.017 0.000 2.549 39 S HA 0.620 5.090 4.470 -0.000 0.000 0.283 39 S C 0.002 174.594 174.600 -0.013 0.000 1.320 39 S CA -0.222 57.967 58.200 -0.019 0.000 1.058 39 S CB 0.359 63.550 63.200 -0.016 0.000 0.882 39 S HN 0.740 nan 8.310 nan 0.000 0.498 40 R N 2.201 122.693 120.500 -0.014 0.000 2.833 40 R HA 0.242 4.581 4.340 -0.000 0.000 0.259 40 R C -3.227 173.070 176.300 -0.006 0.000 1.047 40 R CA -1.123 54.972 56.100 -0.008 0.000 0.916 40 R CB 0.250 30.544 30.300 -0.010 0.000 1.259 40 R HN 0.460 nan 8.270 nan 0.000 0.482 41 P HA 0.404 nan 4.420 nan 0.000 0.270 41 P C -1.524 175.782 177.300 0.009 0.000 1.227 41 P CA -0.362 62.744 63.100 0.010 0.000 0.788 41 P CB 0.603 32.314 31.700 0.018 0.000 0.926 42 A N 1.157 123.989 122.820 0.020 0.000 2.555 42 A HA 0.497 4.817 4.320 -0.000 0.000 0.297 42 A C -2.658 174.966 177.584 0.068 0.000 1.060 42 A CA -0.885 51.168 52.037 0.026 0.000 0.710 42 A CB 0.692 19.684 19.000 -0.013 0.000 1.282 42 A HN 0.409 nan 8.150 nan 0.000 0.399 43 P HA 0.212 nan 4.420 nan 0.000 0.261 43 P C 1.189 178.623 177.300 0.224 0.000 1.650 43 P CA -0.066 63.152 63.100 0.196 0.000 0.846 43 P CB -0.226 31.669 31.700 0.326 0.000 1.758 44 V N -0.042 119.958 119.914 0.143 0.000 2.311 44 V HA -0.306 3.814 4.120 -0.000 0.000 0.256 44 V C 1.624 177.820 176.094 0.170 0.000 1.077 44 V CA 2.211 64.596 62.300 0.141 0.000 1.067 44 V CB -0.763 31.101 31.823 0.069 0.000 0.659 44 V HN 0.285 nan 8.190 nan 0.000 0.451 45 D N -1.499 118.976 120.400 0.124 0.000 2.355 45 D HA -0.012 4.627 4.640 -0.000 0.000 0.218 45 D C 2.182 178.510 176.300 0.047 0.000 1.004 45 D CA 0.505 54.558 54.000 0.087 0.000 0.880 45 D CB -0.040 40.799 40.800 0.066 0.000 0.911 45 D HN 0.434 nan 8.370 nan 0.000 0.528 46 R N -1.072 119.456 120.500 0.047 0.000 2.146 46 R HA 0.062 4.402 4.340 -0.000 0.000 0.206 46 R C 1.166 177.344 176.300 -0.205 0.000 1.049 46 R CA 0.536 56.566 56.100 -0.118 0.000 1.029 46 R CB 0.153 30.333 30.300 -0.200 0.000 0.949 46 R HN 0.036 nan 8.270 nan 0.000 0.471 47 F N -1.443 118.560 119.950 0.088 0.000 2.514 47 F HA 0.163 4.690 4.527 -0.000 0.000 0.281 47 F C 1.562 177.472 175.800 0.184 0.000 1.060 47 F CA 0.111 58.182 58.000 0.119 0.000 1.397 47 F CB -0.182 38.896 39.000 0.130 0.000 1.129 47 F HN -0.074 nan 8.300 nan 0.000 0.620 48 F N 0.801 120.856 119.950 0.174 0.000 2.138 48 F HA -0.018 4.509 4.527 -0.000 0.000 0.283 48 F C 2.492 178.296 175.800 0.005 0.000 1.100 48 F CA 1.735 59.763 58.000 0.047 0.000 1.189 48 F CB -1.010 37.931 39.000 -0.097 0.000 1.060 48 F HN -0.218 nan 8.300 nan 0.000 0.492 49 T N 2.047 116.620 114.554 0.032 0.000 2.594 49 T HA -0.194 4.155 4.350 -0.000 0.000 0.266 49 T C -0.721 173.933 174.700 -0.077 0.000 1.070 49 T CA 2.608 64.679 62.100 -0.049 0.000 1.166 49 T CB -1.536 67.359 68.868 0.046 0.000 0.862 49 T HN 0.129 nan 8.240 nan 0.000 0.436 50 P HA 0.172 nan 4.420 nan 0.000 0.236 50 P C 0.772 178.040 177.300 -0.054 0.000 1.172 50 P CA 0.640 63.718 63.100 -0.036 0.000 0.759 50 P CB -0.152 31.529 31.700 -0.031 0.000 0.843 51 A N -1.136 121.628 122.820 -0.093 0.000 2.095 51 A HA 0.085 4.405 4.320 -0.000 0.000 0.212 51 A C 0.945 178.432 177.584 -0.162 0.000 1.162 51 A CA 0.230 52.207 52.037 -0.101 0.000 0.753 51 A CB -0.477 18.479 19.000 -0.074 0.000 0.840 51 A HN -0.002 nan 8.150 nan 0.000 0.468 52 V N 1.803 121.573 119.914 -0.240 0.000 2.479 52 V HA 0.248 4.368 4.120 -0.000 0.000 0.281 52 V C 0.303 176.296 176.094 -0.169 0.000 1.031 52 V CA 0.314 62.459 62.300 -0.258 0.000 1.038 52 V CB 0.321 31.969 31.823 -0.292 0.000 0.981 52 V HN 0.484 nan 8.190 nan 0.000 0.478 53 R N 2.788 123.187 120.500 -0.170 0.000 2.873 53 R HA 0.581 4.921 4.340 -0.000 0.000 0.264 53 R C -0.475 175.706 176.300 -0.198 0.000 1.026 53 R CA -0.699 55.340 56.100 -0.101 0.000 1.002 53 R CB 1.150 31.428 30.300 -0.037 0.000 1.174 53 R HN 0.735 nan 8.270 nan 0.000 0.488 54 H N 0.313 119.371 119.070 -0.019 0.000 2.472 54 H HA 0.392 4.948 4.556 -0.000 0.000 0.338 54 H C -0.650 174.671 175.328 -0.011 0.000 1.133 54 H CA -0.548 55.492 56.048 -0.014 0.000 1.216 54 H CB 1.941 31.695 29.762 -0.013 0.000 1.497 54 H HN 0.667 nan 8.280 nan 0.000 0.500 55 D N -0.178 120.278 120.400 0.093 0.000 2.759 55 D HA 0.264 4.904 4.640 -0.000 0.000 0.321 55 D C 0.837 177.165 176.300 0.046 0.000 1.267 55 D CA -0.525 53.511 54.000 0.059 0.000 0.933 55 D CB 0.098 40.916 40.800 0.030 0.000 1.431 55 D HN 0.366 nan 8.370 nan 0.000 0.504 56 A N -0.543 122.294 122.820 0.029 0.000 1.997 56 A HA -0.076 4.244 4.320 -0.000 0.000 0.221 56 A C 0.279 177.873 177.584 0.018 0.000 1.172 56 A CA 1.914 53.963 52.037 0.020 0.000 0.645 56 A CB -1.247 17.761 19.000 0.013 0.000 0.813 56 A HN 0.639 nan 8.150 nan 0.000 0.454 57 D N -2.642 117.767 120.400 0.016 0.000 2.539 57 D HA 0.464 5.104 4.640 -0.000 0.000 0.276 57 D C 1.647 177.956 176.300 0.014 0.000 1.206 57 D CA 0.062 54.069 54.000 0.012 0.000 1.081 57 D CB -0.025 40.780 40.800 0.007 0.000 1.142 57 D HN 0.026 nan 8.370 nan 0.000 0.595 58 G N -0.791 108.013 108.800 0.007 0.000 2.721 58 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.218 58 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.218 58 G C -0.076 174.807 174.900 -0.028 0.000 1.265 58 G CA 1.125 46.225 45.100 0.000 0.000 0.796 58 G HN 0.363 nan 8.290 nan 0.000 0.620 59 L N -1.331 119.864 121.223 -0.047 0.000 2.700 59 L HA 0.305 4.645 4.340 -0.000 0.000 0.255 59 L C -0.913 175.915 176.870 -0.069 0.000 0.933 59 L CA -1.038 53.735 54.840 -0.111 0.000 0.920 59 L CB 1.995 43.937 42.059 -0.195 0.000 1.472 59 L HN 0.465 nan 8.230 nan 0.000 0.426 60 Q N 1.786 121.539 119.800 -0.079 0.000 2.212 60 Q HA 0.953 5.293 4.340 -0.000 0.000 0.238 60 Q C -0.552 175.389 176.000 -0.098 0.000 0.955 60 Q CA -0.857 54.913 55.803 -0.054 0.000 0.906 60 Q CB 2.420 31.140 28.738 -0.031 0.000 1.215 60 Q HN 0.775 nan 8.270 nan 0.000 0.478 61 A N 0.438 123.221 122.820 -0.062 0.000 2.581 61 A HA 0.533 4.853 4.320 -0.000 0.000 0.294 61 A C -1.287 176.326 177.584 0.049 0.000 1.035 61 A CA -0.667 51.303 52.037 -0.111 0.000 0.684 61 A CB 1.458 20.233 19.000 -0.376 0.000 1.282 61 A HN 0.520 nan 8.150 nan 0.000 0.417 62 S N -0.327 115.434 115.700 0.102 0.000 2.651 62 S HA 0.914 5.384 4.470 -0.000 0.000 0.291 62 S C -1.386 173.481 174.600 0.446 0.000 1.141 62 S CA -0.218 58.108 58.200 0.210 0.000 1.027 62 S CB 0.912 64.194 63.200 0.136 0.000 1.043 62 S HN 1.583 nan 8.310 nan 0.000 0.530 63 F N 3.310 123.359 119.950 0.164 0.000 2.670 63 F HA 0.446 4.972 4.527 -0.000 0.000 0.332 63 F C 0.116 175.934 175.800 0.030 0.000 1.179 63 F CA -0.580 57.483 58.000 0.105 0.000 1.076 63 F CB 0.771 39.793 39.000 0.037 0.000 1.322 63 F HN 0.638 nan 8.300 nan 0.000 0.515 64 R N 3.665 123.799 120.500 -0.611 0.000 3.863 64 R HA -0.189 4.151 4.340 -0.000 0.000 0.313 64 R C 1.060 177.222 176.300 -0.230 0.000 1.202 64 R CA 1.324 57.095 56.100 -0.548 0.000 0.852 64 R CB -2.082 27.748 30.300 -0.783 0.000 1.292 64 R HN 1.960 nan 8.270 nan 0.000 0.519 65 G N -0.611 108.130 108.800 -0.098 0.000 2.176 65 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.253 65 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.253 65 G C 0.130 175.025 174.900 -0.009 0.000 0.979 65 G CA 0.491 45.571 45.100 -0.033 0.000 0.641 65 G HN 0.380 nan 8.290 nan 0.000 0.530 66 R N 0.640 121.139 120.500 -0.003 0.000 2.349 66 R HA 0.516 4.856 4.340 -0.000 0.000 0.299 66 R C 0.788 177.137 176.300 0.081 0.000 1.027 66 R CA -0.022 56.098 56.100 0.033 0.000 0.958 66 R CB 1.206 31.526 30.300 0.034 0.000 1.047 66 R HN 0.267 nan 8.270 nan 0.000 0.468 67 G N 3.277 112.116 108.800 0.064 0.000 2.378 67 G HA2 0.363 4.323 3.960 -0.000 0.000 0.255 67 G HA3 0.363 4.323 3.960 -0.000 0.000 0.255 67 G C -0.369 174.581 174.900 0.083 0.000 1.270 67 G CA -0.433 44.709 45.100 0.069 0.000 0.876 67 G HN 0.338 nan 8.290 nan 0.000 0.521 68 L N 2.692 123.974 121.223 0.098 0.000 2.362 68 L HA 0.626 4.966 4.340 -0.000 0.000 0.271 68 L C -0.100 176.812 176.870 0.069 0.000 1.002 68 L CA -1.072 53.834 54.840 0.110 0.000 0.818 68 L CB 2.181 44.353 42.059 0.189 0.000 1.298 68 L HN 0.319 nan 8.230 nan 0.000 0.420 69 R N 1.568 122.105 120.500 0.061 0.000 2.561 69 R HA 0.685 5.025 4.340 -0.000 0.000 0.297 69 R C -0.405 175.923 176.300 0.046 0.000 0.969 69 R CA -0.706 55.416 56.100 0.037 0.000 0.879 69 R CB 2.031 32.347 30.300 0.026 0.000 1.178 69 R HN 0.792 nan 8.270 nan 0.000 0.445 70 G N 0.683 109.502 108.800 0.032 0.000 2.511 70 G HA2 0.550 4.510 3.960 -0.000 0.000 0.318 70 G HA3 0.550 4.510 3.960 -0.000 0.000 0.318 70 G C -1.204 173.709 174.900 0.022 0.000 1.210 70 G CA -0.256 44.871 45.100 0.045 0.000 0.969 70 G HN 0.395 nan 8.290 nan 0.000 0.484 71 E N -0.516 119.701 120.200 0.028 0.000 2.314 71 E HA 0.462 4.812 4.350 -0.000 0.000 0.272 71 E C -0.900 175.688 176.600 -0.020 0.000 0.884 71 E CA -0.629 55.772 56.400 0.000 0.000 0.753 71 E CB 2.268 31.965 29.700 -0.004 0.000 1.213 71 E HN 0.337 nan 8.360 nan 0.000 0.432 72 E N 1.173 121.343 120.200 -0.049 0.000 2.366 72 E HA 0.433 4.782 4.350 -0.000 0.000 0.266 72 E C -1.320 175.168 176.600 -0.187 0.000 1.051 72 E CA -0.214 56.123 56.400 -0.104 0.000 0.884 72 E CB 1.220 30.873 29.700 -0.078 0.000 1.006 72 E HN 0.229 nan 8.360 nan 0.000 0.417 73 V N 2.460 122.152 119.914 -0.370 0.000 2.686 73 V HA 0.660 4.780 4.120 -0.000 0.000 0.306 73 V C -0.714 175.044 176.094 -0.560 0.000 1.065 73 V CA -0.740 61.257 62.300 -0.505 0.000 0.894 73 V CB 1.889 33.258 31.823 -0.758 0.000 1.004 73 V HN 0.810 nan 8.190 nan 0.000 0.424 74 A N 4.281 126.899 122.820 -0.337 0.000 2.306 74 A HA 0.783 5.103 4.320 -0.000 0.000 0.314 74 A C -0.227 177.237 177.584 -0.199 0.000 1.164 74 A CA -0.459 51.437 52.037 -0.235 0.000 0.822 74 A CB 1.166 20.086 19.000 -0.134 0.000 1.130 74 A HN 0.735 nan 8.150 nan 0.000 0.496 75 V N 3.711 123.546 119.914 -0.131 0.000 2.788 75 V HA 0.073 4.193 4.120 -0.000 0.000 0.307 75 V C -1.738 174.337 176.094 -0.032 0.000 1.069 75 V CA -0.497 61.776 62.300 -0.045 0.000 1.173 75 V CB 0.158 31.983 31.823 0.005 0.000 0.925 75 V HN 0.835 nan 8.190 nan 0.000 0.492 76 P HA 0.077 nan 4.420 nan 0.000 0.266 76 P C -2.462 174.869 177.300 0.050 0.000 1.186 76 P CA -0.702 62.349 63.100 -0.082 0.000 0.767 76 P CB -0.324 31.182 31.700 -0.324 0.000 0.820 77 P HA 0.017 nan 4.420 nan 0.000 0.268 77 P C 0.789 178.226 177.300 0.228 0.000 1.205 77 P CA 0.782 63.944 63.100 0.103 0.000 0.771 77 P CB 0.276 32.013 31.700 0.061 0.000 0.858 78 G N 0.861 109.772 108.800 0.185 0.000 2.148 78 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 78 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 78 G C -0.240 174.740 174.900 0.133 0.000 0.981 78 G CA -0.221 44.978 45.100 0.165 0.000 0.670 78 G HN 0.465 nan 8.290 nan 0.000 0.528 79 F N -0.087 119.864 119.950 0.001 0.000 2.679 79 F HA 0.819 5.345 4.527 -0.001 0.000 0.341 79 F C 0.374 176.150 175.800 -0.040 0.000 1.095 79 F CA -0.372 57.629 58.000 0.001 0.000 1.004 79 F CB 2.182 41.187 39.000 0.009 0.000 1.388 79 F HN 0.467 nan 8.300 nan 0.000 0.505 80 A N 0.168 123.050 122.820 0.104 0.000 2.517 80 A HA 0.649 4.969 4.320 -0.000 0.000 0.297 80 A C -0.958 176.429 177.584 -0.328 0.000 1.050 80 A CA -0.406 51.534 52.037 -0.161 0.000 0.694 80 A CB 1.017 19.856 19.000 -0.268 0.000 1.277 80 A HN 0.951 nan 8.150 nan 0.000 0.400 81 G N 0.305 108.867 108.800 -0.396 0.000 2.372 81 G HA2 0.611 4.570 3.960 -0.000 0.000 0.283 81 G HA3 0.611 4.570 3.960 -0.000 0.000 0.283 81 G C -1.057 173.481 174.900 -0.604 0.000 1.177 81 G CA -0.185 44.730 45.100 -0.307 0.000 0.842 81 G HN 0.411 nan 8.290 nan 0.000 0.503 82 F N 1.015 121.006 119.950 0.068 0.000 2.569 82 F HA 0.467 4.994 4.527 -0.000 0.000 0.312 82 F C 0.245 176.067 175.800 0.037 0.000 1.109 82 F CA -0.803 57.225 58.000 0.046 0.000 0.919 82 F CB 2.165 41.189 39.000 0.039 0.000 1.211 82 F HN 0.321 nan 8.300 nan 0.000 0.446 86 T N 3.839 118.398 114.554 0.008 0.000 2.802 86 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 86 T C 0.576 175.277 174.700 0.001 0.000 1.062 86 T CA 2.221 64.324 62.100 0.005 0.000 1.133 86 T CB -0.132 68.739 68.868 0.005 0.000 0.852 86 T HN 0.769 nan 8.240 nan 0.000 0.485 87 E N 0.720 120.921 120.200 0.002 0.000 2.115 87 E HA 0.397 4.747 4.350 -0.000 0.000 0.282 87 E C 0.222 176.821 176.600 -0.001 0.000 0.987 87 E CA -0.491 55.909 56.400 0.000 0.000 0.797 87 E CB 1.077 30.778 29.700 0.001 0.000 1.086 87 E HN 0.147 nan 8.360 nan 0.000 0.397 88 E N 1.808 122.007 120.200 -0.003 0.000 3.346 88 E HA -0.065 4.285 4.350 -0.000 0.000 0.141 88 E C -0.911 175.685 176.600 -0.007 0.000 0.755 88 E CA 0.461 56.858 56.400 -0.004 0.000 2.937 88 E CB -0.279 29.419 29.700 -0.004 0.000 1.318 88 E HN 0.316 nan 8.360 nan 0.000 0.720 89 K N 0.843 121.237 120.400 -0.010 0.000 2.896 89 K HA 0.497 4.817 4.320 -0.000 0.000 0.228 89 K C 0.622 177.209 176.600 -0.021 0.000 1.151 89 K CA 0.366 56.644 56.287 -0.015 0.000 1.035 89 K CB 1.115 33.605 32.500 -0.017 0.000 1.263 89 K HN 0.550 nan 8.250 nan 0.000 0.574 90 G N 2.159 110.948 108.800 -0.018 0.000 3.523 90 G HA2 -0.510 3.450 3.960 -0.000 0.000 0.361 90 G HA3 -0.510 3.450 3.960 -0.000 0.000 0.361 90 G C 0.222 175.106 174.900 -0.026 0.000 1.349 90 G CA 2.215 47.301 45.100 -0.023 0.000 1.173 90 G HN 1.294 nan 8.290 nan 0.000 0.709 91 E N -0.748 119.426 120.200 -0.043 0.000 6.456 91 E HA 0.413 4.763 4.350 -0.000 0.000 0.224 91 E C 1.395 177.975 176.600 -0.033 0.000 1.370 91 E CA 1.384 57.760 56.400 -0.040 0.000 1.397 91 E CB -1.869 27.819 29.700 -0.020 0.000 0.962 91 E HN 2.517 nan 8.360 nan 0.000 0.301 92 G N 1.043 109.805 108.800 -0.064 0.000 2.343 92 G HA2 0.485 4.445 3.960 -0.000 0.000 0.254 92 G HA3 0.485 4.445 3.960 -0.000 0.000 0.254 92 G C 1.035 175.954 174.900 0.033 0.000 1.277 92 G CA 0.180 45.267 45.100 -0.021 0.000 0.909 92 G HN 1.389 nan 8.290 nan 0.000 0.502 93 L N 2.207 123.470 121.223 0.066 0.000 2.638 93 L HA 0.537 4.877 4.340 -0.000 0.000 0.232 93 L C 0.893 177.807 176.870 0.074 0.000 1.099 93 L CA 0.930 55.803 54.840 0.056 0.000 0.883 93 L CB -0.660 41.426 42.059 0.045 0.000 1.136 93 L HN 0.624 nan 8.230 nan 0.000 0.492 94 I N -2.127 118.510 120.570 0.113 0.000 2.959 94 I HA 0.643 4.812 4.170 -0.000 0.000 0.309 94 I C -0.448 175.769 176.117 0.167 0.000 1.604 94 I CA -0.200 61.168 61.300 0.113 0.000 0.932 94 I CB 1.114 39.162 38.000 0.079 0.000 1.334 94 I HN -0.076 nan 8.210 nan 0.000 0.590 95 G N 1.033 109.896 108.800 0.105 0.000 2.620 95 G HA2 0.974 4.934 3.960 -0.000 0.000 0.301 95 G HA3 0.974 4.934 3.960 -0.000 0.000 0.301 95 G C -1.176 173.706 174.900 -0.030 0.000 1.347 95 G CA -0.151 44.972 45.100 0.038 0.000 0.971 95 G HN 1.960 nan 8.290 nan 0.000 0.488 96 K N -1.688 118.644 120.400 -0.114 0.000 2.546 96 K HA 0.722 5.042 4.320 -0.000 0.000 0.264 96 K C 0.050 176.593 176.600 -0.096 0.000 0.937 96 K CA -0.273 55.974 56.287 -0.066 0.000 0.833 96 K CB 1.067 33.567 32.500 0.000 0.000 1.378 96 K HN 1.099 nan 8.250 nan 0.000 0.432 97 L N 0.034 121.220 121.223 -0.063 0.000 2.515 97 L HA 0.397 4.737 4.340 -0.000 0.000 0.223 97 L C 0.130 176.961 176.870 -0.065 0.000 1.079 97 L CA 1.326 56.128 54.840 -0.063 0.000 0.857 97 L CB -1.323 40.703 42.059 -0.056 0.000 1.050 97 L HN 0.887 nan 8.230 nan 0.000 0.476 98 N N -0.905 117.759 118.700 -0.060 0.000 2.329 98 N HA 0.658 5.398 4.740 -0.000 0.000 0.282 98 N C -0.998 174.488 175.510 -0.041 0.000 1.198 98 N CA -0.552 52.421 53.050 -0.129 0.000 0.790 98 N CB 1.674 40.078 38.487 -0.139 0.000 1.579 98 N HN 0.416 nan 8.380 nan 0.000 0.475 99 F N -1.998 117.911 119.950 -0.068 0.000 2.588 99 F HA 0.765 5.291 4.527 -0.000 0.000 0.310 99 F C -0.803 174.942 175.800 -0.092 0.000 1.082 99 F CA -1.165 56.778 58.000 -0.095 0.000 0.929 99 F CB 1.414 40.371 39.000 -0.071 0.000 1.254 99 F HN 0.359 nan 8.300 nan 0.000 0.455 100 S N 1.236 117.020 115.700 0.138 0.000 2.528 100 S HA 0.551 5.021 4.470 -0.000 0.000 0.277 100 S C 0.252 175.053 174.600 0.335 0.000 1.297 100 S CA -0.098 58.178 58.200 0.125 0.000 1.052 100 S CB 0.750 63.969 63.200 0.031 0.000 0.917 100 S HN 1.103 nan 8.310 nan 0.000 0.492 101 G N 2.643 111.602 108.800 0.265 0.000 2.547 101 G HA2 0.389 4.349 3.960 -0.000 0.000 0.327 101 G HA3 0.389 4.349 3.960 -0.000 0.000 0.327 101 G C -0.768 174.231 174.900 0.164 0.000 1.118 101 G CA -0.577 44.691 45.100 0.280 0.000 1.022 101 G HN 0.560 nan 8.290 nan 0.000 0.464 102 D N 0.841 121.335 120.400 0.157 0.000 2.225 102 D HA 0.652 5.292 4.640 -0.000 0.000 0.249 102 D C 0.189 176.544 176.300 0.092 0.000 1.052 102 D CA 0.262 54.344 54.000 0.138 0.000 0.909 102 D CB 2.354 43.271 40.800 0.194 0.000 1.186 102 D HN 0.535 nan 8.370 nan 0.000 0.431 103 A N 1.579 124.447 122.820 0.081 0.000 2.552 103 A HA 0.447 4.767 4.320 -0.000 0.000 0.288 103 A C -0.766 176.855 177.584 0.063 0.000 1.193 103 A CA -0.616 51.457 52.037 0.060 0.000 0.713 103 A CB 1.706 20.732 19.000 0.045 0.000 1.305 103 A HN 0.438 nan 8.150 nan 0.000 0.424 104 E N -0.103 120.127 120.200 0.049 0.000 2.156 104 E HA 0.345 4.695 4.350 -0.000 0.000 0.279 104 E C -0.671 175.951 176.600 0.037 0.000 0.965 104 E CA -0.077 56.352 56.400 0.049 0.000 0.789 104 E CB 1.230 30.955 29.700 0.042 0.000 1.098 104 E HN 0.633 nan 8.360 nan 0.000 0.397 105 D N 1.354 121.777 120.400 0.039 0.000 2.657 105 D HA -0.214 4.425 4.640 -0.000 0.000 0.173 105 D C -0.532 175.782 176.300 0.023 0.000 1.460 105 D CA 1.779 55.796 54.000 0.029 0.000 1.277 105 D CB 0.005 40.818 40.800 0.021 0.000 1.156 105 D HN 0.294 nan 8.370 nan 0.000 0.430 106 K N -1.290 119.124 120.400 0.024 0.000 2.426 106 K HA 0.795 5.115 4.320 -0.000 0.000 0.251 106 K C 0.932 177.544 176.600 0.021 0.000 0.941 106 K CA -0.009 56.289 56.287 0.018 0.000 0.808 106 K CB 1.338 33.846 32.500 0.012 0.000 1.265 106 K HN -0.034 nan 8.250 nan 0.000 0.432 107 A N 1.961 124.791 122.820 0.016 0.000 1.896 107 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 107 A C 0.657 178.253 177.584 0.019 0.000 1.206 107 A CA 2.877 54.924 52.037 0.017 0.000 0.647 107 A CB -0.786 18.220 19.000 0.010 0.000 0.828 107 A HN 1.062 nan 8.150 nan 0.000 0.455 108 D N -4.028 116.379 120.400 0.012 0.000 3.029 108 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 108 D C 0.053 176.354 176.300 0.000 0.000 1.076 108 D CA 1.819 55.823 54.000 0.007 0.000 0.833 108 D CB -1.830 38.978 40.800 0.015 0.000 1.083 108 D HN 0.893 nan 8.370 nan 0.000 0.443 109 E N 0.867 121.065 120.200 -0.003 0.000 4.456 109 E HA 0.460 4.810 4.350 -0.000 0.000 0.581 109 E C 1.945 178.535 176.600 -0.017 0.000 0.549 109 E CA 2.327 58.722 56.400 -0.008 0.000 3.939 109 E CB -1.124 28.572 29.700 -0.008 0.000 2.250 109 E HN 1.616 nan 8.360 nan 0.000 0.300 110 A N -1.191 121.618 122.820 -0.019 0.000 4.905 110 A HA -0.271 4.049 4.320 -0.000 0.000 0.366 110 A C 0.875 178.438 177.584 -0.036 0.000 1.613 110 A CA 3.254 55.276 52.037 -0.026 0.000 0.721 110 A CB -1.356 17.627 19.000 -0.027 0.000 1.500 110 A HN 1.166 nan 8.150 nan 0.000 0.431 111 Q N -1.583 118.187 119.800 -0.051 0.000 2.327 111 Q HA 0.677 5.017 4.340 -0.000 0.000 0.265 111 Q C -1.032 174.916 176.000 -0.087 0.000 0.993 111 Q CA -0.182 55.576 55.803 -0.076 0.000 0.885 111 Q CB 2.202 30.875 28.738 -0.109 0.000 1.379 111 Q HN 0.652 nan 8.270 nan 0.000 0.408 112 E N 1.252 121.401 120.200 -0.085 0.000 2.392 112 E HA 0.498 4.848 4.350 -0.000 0.000 0.269 112 E C -2.128 174.400 176.600 -0.119 0.000 0.924 112 E CA -2.316 54.027 56.400 -0.095 0.000 0.784 112 E CB 1.432 31.100 29.700 -0.053 0.000 1.292 112 E HN 0.171 nan 8.360 nan 0.000 0.447 113 P HA -0.242 nan 4.420 nan 0.000 0.219 113 P C 1.141 178.389 177.300 -0.086 0.000 1.147 113 P CA 0.813 63.818 63.100 -0.158 0.000 0.821 113 P CB 0.194 31.837 31.700 -0.095 0.000 0.771 114 L N 0.307 121.508 121.223 -0.037 0.000 1.955 114 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 114 L C 1.723 178.610 176.870 0.029 0.000 1.072 114 L CA 2.105 56.959 54.840 0.024 0.000 0.755 114 L CB -1.666 40.430 42.059 0.062 0.000 0.888 114 L HN 0.172 nan 8.230 nan 0.000 0.432 115 E N -0.731 119.467 120.200 -0.003 0.000 2.403 115 E HA 0.050 4.400 4.350 -0.000 0.000 0.187 115 E C 0.536 177.127 176.600 -0.015 0.000 1.073 115 E CA -0.134 56.264 56.400 -0.003 0.000 0.888 115 E CB 0.417 30.108 29.700 -0.015 0.000 1.035 115 E HN 0.413 nan 8.360 nan 0.000 0.471 137 W N 3.548 124.847 121.300 -0.001 0.000 2.747 137 W HA 0.010 4.670 4.660 0.001 0.000 0.244 137 W C 1.227 177.745 176.519 -0.002 0.000 1.270 137 W CA 1.492 58.836 57.345 -0.002 0.000 1.333 137 W CB 0.426 29.883 29.460 -0.004 0.000 1.139 137 W HN 0.849 nan 8.180 nan 0.000 0.662 138 G N 1.297 110.180 108.800 0.138 0.000 2.782 138 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.228 138 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.228 138 G C -0.433 174.535 174.900 0.113 0.000 1.372 138 G CA -0.346 44.802 45.100 0.079 0.000 0.862 138 G HN 1.040 nan 8.290 nan 0.000 0.547 139 L N -3.751 117.515 121.223 0.072 0.000 0.609 139 L HA 0.117 4.457 4.340 -0.000 0.000 0.356 139 L C -0.402 176.506 176.870 0.063 0.000 1.005 139 L CA 2.071 56.952 54.840 0.068 0.000 1.222 139 L CB -1.136 40.976 42.059 0.087 0.000 0.046 139 L HN 1.601 nan 8.230 nan 0.000 0.101 140 E N 0.932 121.159 120.200 0.044 0.000 2.233 140 E HA 0.618 4.968 4.350 -0.000 0.000 0.223 140 E C -0.548 176.068 176.600 0.028 0.000 1.048 140 E CA -0.391 56.030 56.400 0.035 0.000 0.883 140 E CB 1.265 30.983 29.700 0.030 0.000 1.925 140 E HN 0.895 nan 8.360 nan 0.000 0.460 141 T N 0.058 114.625 114.554 0.022 0.000 2.667 141 T HA 0.063 4.413 4.350 -0.000 0.000 0.305 141 T C 0.758 175.469 174.700 0.018 0.000 1.022 141 T CA -0.268 61.844 62.100 0.019 0.000 0.995 141 T CB 0.900 69.777 68.868 0.015 0.000 1.026 141 T HN 0.258 nan 8.240 nan 0.000 0.527 142 V N -0.228 119.697 119.914 0.017 0.000 3.013 142 V HA 0.212 4.332 4.120 -0.000 0.000 0.238 142 V C -1.742 174.360 176.094 0.012 0.000 1.161 142 V CA -0.420 61.890 62.300 0.016 0.000 1.170 142 V CB -1.461 30.374 31.823 0.019 0.000 0.917 142 V HN 0.886 nan 8.190 nan 0.000 0.478 143 P HA 0.203 nan 4.420 nan 0.000 0.247 143 P C 0.138 177.443 177.300 0.007 0.000 1.073 143 P CA 2.115 65.220 63.100 0.008 0.000 0.773 143 P CB -1.157 30.548 31.700 0.007 0.000 0.653 144 G N 0.000 108.804 108.800 0.007 0.000 5.446 144 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 144 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 144 G CA 0.000 45.103 45.100 0.006 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925