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 3oi1_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.311 176.300 0.018 0.000 0.893 2 R CA 0.000 56.110 56.100 0.016 0.000 0.921 2 R CB 0.000 30.306 30.300 0.010 0.000 0.687 3 V N 2.418 122.347 119.914 0.025 0.000 1.641 3 V HA -0.475 3.645 4.120 0.000 0.000 0.051 3 V C 1.782 177.897 176.094 0.034 0.000 0.896 3 V CA 2.567 64.884 62.300 0.028 0.000 1.748 3 V CB -1.088 30.745 31.823 0.016 0.000 1.701 3 V HN 0.745 nan 8.190 nan 0.000 0.822 4 K N 0.982 121.398 120.400 0.027 0.000 2.486 4 K HA 0.140 4.460 4.320 0.000 0.000 0.194 4 K C 0.894 177.496 176.600 0.002 0.000 1.033 4 K CA 1.181 57.475 56.287 0.012 0.000 1.004 4 K CB -0.016 32.483 32.500 -0.000 0.000 0.798 4 K HN 0.779 nan 8.250 nan 0.000 0.495 5 M N 0.463 120.105 119.600 0.069 0.000 2.679 5 M HA 0.442 4.922 4.480 0.000 0.000 0.287 5 M C -0.399 176.090 176.300 0.314 0.000 1.202 5 M CA -0.763 54.647 55.300 0.183 0.000 0.911 5 M CB 1.228 33.927 32.600 0.165 0.000 1.556 5 M HN 0.095 nan 8.290 nan 0.000 0.511 6 H N -1.835 117.237 119.070 0.003 0.000 2.865 6 H HA 0.239 4.795 4.556 0.000 0.000 0.265 6 H C 0.428 175.729 175.328 -0.045 0.000 1.477 6 H CA -0.272 55.778 56.048 0.004 0.000 1.157 6 H CB -0.549 29.148 29.762 -0.107 0.000 1.858 6 H HN 0.477 nan 8.280 nan 0.000 0.594 7 V N -0.562 119.294 119.914 -0.097 0.000 2.250 7 V HA -0.217 3.903 4.120 0.000 0.000 0.253 7 V C 0.597 176.564 176.094 -0.212 0.000 1.065 7 V CA 2.345 64.569 62.300 -0.126 0.000 1.039 7 V CB -1.264 30.524 31.823 -0.057 0.000 0.647 7 V HN 0.583 nan 8.190 nan 0.000 0.446 8 K N -0.043 120.136 120.400 -0.368 0.000 2.279 8 K HA 0.705 5.025 4.320 0.000 0.000 0.238 8 K C -0.185 176.251 176.600 -0.273 0.000 1.084 8 K CA -0.849 55.282 56.287 -0.260 0.000 0.885 8 K CB 1.358 33.742 32.500 -0.194 0.000 1.319 8 K HN 0.517 nan 8.250 nan 0.000 0.494 9 K N -1.519 118.782 120.400 -0.166 0.000 1.893 9 K HA 0.426 4.746 4.320 0.000 0.000 0.252 9 K C 0.493 177.039 176.600 -0.090 0.000 0.877 9 K CA -0.995 55.217 56.287 -0.126 0.000 0.735 9 K CB -0.214 32.233 32.500 -0.088 0.000 1.814 9 K HN 0.517 nan 8.250 nan 0.000 0.602 10 G N 1.732 110.495 108.800 -0.062 0.000 3.297 10 G HA2 -0.018 3.942 3.960 0.000 0.000 0.225 10 G HA3 -0.018 3.942 3.960 0.000 0.000 0.225 10 G C -0.369 174.506 174.900 -0.041 0.000 1.171 10 G CA 0.591 45.663 45.100 -0.047 0.000 1.652 10 G HN 0.618 nan 8.290 nan 0.000 0.564 11 D N -0.989 119.382 120.400 -0.047 0.000 3.443 11 D HA 0.403 5.043 4.640 0.000 0.000 0.199 11 D C -0.043 176.238 176.300 -0.032 0.000 1.137 11 D CA -0.232 53.746 54.000 -0.037 0.000 1.258 11 D CB 0.352 41.129 40.800 -0.038 0.000 1.001 11 D HN -0.135 nan 8.370 nan 0.000 0.320 12 T N 0.139 114.675 114.554 -0.030 0.000 2.965 12 T HA 0.575 4.925 4.350 0.000 0.000 0.306 12 T C -0.745 173.943 174.700 -0.019 0.000 0.991 12 T CA -0.705 61.383 62.100 -0.021 0.000 1.001 12 T CB 1.092 69.952 68.868 -0.014 0.000 0.984 12 T HN 0.434 nan 8.240 nan 0.000 0.446 13 V N 2.067 121.971 119.914 -0.016 0.000 2.815 13 V HA 0.844 4.964 4.120 0.000 0.000 0.314 13 V C -0.177 175.919 176.094 0.004 0.000 1.064 13 V CA -1.261 61.032 62.300 -0.011 0.000 0.952 13 V CB 1.669 33.481 31.823 -0.018 0.000 1.020 13 V HN 0.690 nan 8.190 nan 0.000 0.439 14 L N 2.929 124.157 121.223 0.009 0.000 2.454 14 L HA 0.791 5.131 4.340 0.000 0.000 0.256 14 L C 0.077 176.965 176.870 0.030 0.000 1.136 14 L CA 0.303 55.155 54.840 0.021 0.000 0.804 14 L CB 1.634 43.705 42.059 0.020 0.000 1.181 14 L HN 0.671 nan 8.230 nan 0.000 0.469 15 V N 0.762 120.702 119.914 0.045 0.000 3.302 15 V HA 0.899 5.019 4.120 0.000 0.000 0.304 15 V C 0.260 176.389 176.094 0.059 0.000 1.209 15 V CA -0.092 62.243 62.300 0.059 0.000 1.032 15 V CB 1.062 32.938 31.823 0.087 0.000 1.219 15 V HN 0.946 nan 8.190 nan 0.000 0.469 16 A N -0.766 122.095 122.820 0.069 0.000 2.377 16 A HA 0.284 4.604 4.320 0.000 0.000 0.219 16 A C 1.085 178.710 177.584 0.068 0.000 2.798 16 A CA 0.529 52.602 52.037 0.061 0.000 1.596 16 A CB -0.918 18.113 19.000 0.052 0.000 0.371 16 A HN 0.993 nan 8.150 nan 0.000 0.580 17 S N -0.016 115.734 115.700 0.084 0.000 2.317 17 S HA 0.449 4.919 4.470 0.000 0.000 0.182 17 S C 1.497 176.143 174.600 0.077 0.000 1.327 17 S CA 1.748 59.999 58.200 0.086 0.000 2.118 17 S CB -0.537 62.726 63.200 0.105 0.000 0.645 17 S HN 1.607 nan 8.310 nan 0.000 0.358 18 G N 0.084 108.943 108.800 0.098 0.000 2.789 18 G HA2 0.234 4.194 3.960 0.000 0.000 0.164 18 G HA3 0.234 4.194 3.960 0.000 0.000 0.164 18 G C 1.087 176.045 174.900 0.098 0.000 1.279 18 G CA 0.163 45.310 45.100 0.078 0.000 0.741 18 G HN 0.446 nan 8.290 nan 0.000 0.685 19 K N -0.514 119.982 120.400 0.161 0.000 2.074 19 K HA -0.047 4.273 4.320 0.000 0.000 0.209 19 K C 0.889 177.528 176.600 0.064 0.000 1.048 19 K CA 1.477 57.866 56.287 0.169 0.000 0.926 19 K CB -0.215 32.505 32.500 0.366 0.000 0.713 19 K HN 0.355 nan 8.250 nan 0.000 0.444 20 Y N 0.574 120.884 120.300 0.017 0.000 2.756 20 Y HA 0.180 4.730 4.550 0.000 0.000 0.300 20 Y C -0.320 175.589 175.900 0.015 0.000 1.113 20 Y CA -1.071 57.038 58.100 0.016 0.000 1.291 20 Y CB 0.071 38.541 38.460 0.017 0.000 1.175 20 Y HN -0.227 nan 8.280 nan 0.000 0.534 21 K N 1.799 122.251 120.400 0.087 0.000 2.405 21 K HA 0.257 4.577 4.320 0.000 0.000 0.276 21 K C 0.518 177.145 176.600 0.045 0.000 1.099 21 K CA 1.011 57.336 56.287 0.062 0.000 1.120 21 K CB -0.739 31.781 32.500 0.034 0.000 0.877 21 K HN 0.565 nan 8.250 nan 0.000 0.472 22 G N 4.738 113.572 108.800 0.056 0.000 3.144 22 G HA2 -0.213 3.747 3.960 0.000 0.000 0.247 22 G HA3 -0.213 3.747 3.960 0.000 0.000 0.247 22 G C -0.914 174.012 174.900 0.043 0.000 0.899 22 G CA -0.117 45.008 45.100 0.041 0.000 0.822 22 G HN 0.684 nan 8.290 nan 0.000 0.362 23 R N 1.759 122.290 120.500 0.052 0.000 2.792 23 R HA 0.298 4.638 4.340 0.000 0.000 0.285 23 R C 0.135 176.463 176.300 0.047 0.000 1.207 23 R CA -0.979 55.155 56.100 0.057 0.000 1.091 23 R CB 1.420 31.780 30.300 0.101 0.000 1.263 23 R HN 0.474 nan 8.270 nan 0.000 0.403 24 V N 1.651 121.584 119.914 0.032 0.000 2.814 24 V HA 0.369 4.489 4.120 0.000 0.000 0.307 24 V C 1.033 177.143 176.094 0.027 0.000 1.089 24 V CA 0.540 62.854 62.300 0.023 0.000 1.212 24 V CB 1.062 32.894 31.823 0.016 0.000 0.912 24 V HN 0.968 nan 8.190 nan 0.000 0.497 25 G N 3.051 111.862 108.800 0.017 0.000 2.732 25 G HA2 0.459 4.419 3.960 0.000 0.000 0.296 25 G HA3 0.459 4.419 3.960 0.000 0.000 0.296 25 G C -1.007 173.893 174.900 -0.000 0.000 1.448 25 G CA -0.718 44.390 45.100 0.013 0.000 0.911 25 G HN 0.629 nan 8.290 nan 0.000 0.528 26 K N -0.029 120.369 120.400 -0.004 0.000 2.679 26 K HA 0.527 4.847 4.320 0.000 0.000 0.280 26 K C 0.955 177.542 176.600 -0.021 0.000 1.040 26 K CA -0.527 55.753 56.287 -0.012 0.000 1.002 26 K CB 0.412 32.906 32.500 -0.010 0.000 1.276 26 K HN 0.316 nan 8.250 nan 0.000 0.492 27 V N 2.107 122.005 119.914 -0.026 0.000 2.960 27 V HA -0.203 3.917 4.120 0.000 0.000 0.282 27 V C 1.296 177.366 176.094 -0.039 0.000 1.420 27 V CA 1.117 63.396 62.300 -0.035 0.000 1.448 27 V CB -0.103 31.702 31.823 -0.031 0.000 0.886 27 V HN 0.860 nan 8.190 nan 0.000 0.522 28 K N 1.439 121.807 120.400 -0.053 0.000 2.410 28 K HA 0.131 4.451 4.320 0.000 0.000 0.200 28 K C 0.203 176.772 176.600 -0.051 0.000 1.023 28 K CA -0.116 56.138 56.287 -0.056 0.000 1.149 28 K CB 0.095 32.550 32.500 -0.074 0.000 0.859 28 K HN 0.652 nan 8.250 nan 0.000 0.514 29 E N 1.156 121.329 120.200 -0.044 0.000 2.024 29 E HA -0.182 4.168 4.350 0.000 0.000 0.171 29 E C -0.487 176.092 176.600 -0.036 0.000 1.417 29 E CA 0.679 57.057 56.400 -0.036 0.000 0.650 29 E CB -1.756 27.927 29.700 -0.028 0.000 1.044 29 E HN 0.238 nan 8.360 nan 0.000 0.308 30 V N 2.224 122.111 119.914 -0.044 0.000 2.839 30 V HA -0.257 3.863 4.120 0.000 0.000 0.296 30 V C 1.924 178.015 176.094 -0.005 0.000 1.239 30 V CA 0.458 62.741 62.300 -0.029 0.000 1.349 30 V CB 0.136 31.937 31.823 -0.036 0.000 0.852 30 V HN 0.447 nan 8.190 nan 0.000 0.504 31 L N 7.178 128.399 121.223 -0.003 0.000 1.925 31 L HA 0.034 4.374 4.340 0.000 0.000 0.214 31 L C 0.280 177.143 176.870 -0.012 0.000 1.091 31 L CA 2.366 57.197 54.840 -0.016 0.000 0.768 31 L CB -1.921 40.121 42.059 -0.029 0.000 0.887 31 L HN 0.697 nan 8.230 nan 0.000 0.433 32 P HA 0.109 nan 4.420 nan 0.000 0.291 32 P C 0.974 178.222 177.300 -0.087 0.000 1.341 32 P CA 0.116 63.138 63.100 -0.131 0.000 0.999 32 P CB 0.385 31.945 31.700 -0.233 0.000 1.501 33 K N 0.951 121.329 120.400 -0.036 0.000 2.362 33 K HA -0.110 4.210 4.320 0.000 0.000 0.202 33 K C 1.408 178.011 176.600 0.005 0.000 1.045 33 K CA 1.197 57.477 56.287 -0.013 0.000 0.936 33 K CB -0.005 32.491 32.500 -0.006 0.000 0.747 33 K HN 0.240 nan 8.250 nan 0.000 0.467 34 K N -1.226 119.177 120.400 0.006 0.000 2.373 34 K HA 0.033 4.353 4.320 0.000 0.000 0.200 34 K C -0.595 176.058 176.600 0.088 0.000 1.054 34 K CA -0.214 56.096 56.287 0.039 0.000 1.065 34 K CB 0.428 32.945 32.500 0.028 0.000 0.886 34 K HN 0.019 nan 8.250 nan 0.000 0.546 35 Y N 0.715 120.924 120.300 -0.152 0.000 3.018 35 Y HA -0.361 4.189 4.550 0.000 0.000 0.181 35 Y C -0.888 174.861 175.900 -0.251 0.000 1.542 35 Y CA 0.158 58.098 58.100 -0.267 0.000 0.975 35 Y CB -1.085 37.205 38.460 -0.282 0.000 1.379 35 Y HN 0.189 nan 8.280 nan 0.000 0.423 36 A N 0.669 123.399 122.820 -0.151 0.000 2.556 36 A HA 0.850 5.170 4.320 0.000 0.000 0.294 36 A C -0.162 177.374 177.584 -0.080 0.000 1.091 36 A CA -0.356 51.623 52.037 -0.097 0.000 0.704 36 A CB 1.064 20.056 19.000 -0.013 0.000 1.300 36 A HN 0.979 nan 8.150 nan 0.000 0.406 37 V N -0.919 118.954 119.914 -0.068 0.000 5.941 37 V HA 0.666 4.786 4.120 0.000 0.000 0.274 37 V C 0.760 176.825 176.094 -0.050 0.000 1.530 37 V CA -0.117 62.143 62.300 -0.066 0.000 0.633 37 V CB 0.102 31.886 31.823 -0.067 0.000 1.404 37 V HN 0.897 nan 8.190 nan 0.000 0.383 38 I N -3.144 117.395 120.570 -0.051 0.000 3.527 38 I HA 0.164 4.334 4.170 0.000 0.000 0.264 38 I C 1.133 177.217 176.117 -0.056 0.000 1.042 38 I CA 1.441 62.710 61.300 -0.051 0.000 1.433 38 I CB 0.460 38.434 38.000 -0.044 0.000 2.059 38 I HN 0.636 nan 8.210 nan 0.000 0.354 39 V N 2.317 122.205 119.914 -0.044 0.000 0.690 39 V HA -0.353 3.767 4.120 0.000 0.000 0.092 39 V C 0.743 176.819 176.094 -0.029 0.000 0.786 39 V CA 2.214 64.494 62.300 -0.033 0.000 3.100 39 V CB -1.048 30.759 31.823 -0.028 0.000 0.193 39 V HN 0.606 nan 8.190 nan 0.000 0.095 40 E N 0.483 120.669 120.200 -0.024 0.000 2.744 40 E HA 0.319 4.669 4.350 0.000 0.000 0.210 40 E C 0.428 177.017 176.600 -0.018 0.000 0.950 40 E CA 0.764 57.159 56.400 -0.007 0.000 1.282 40 E CB 0.778 30.497 29.700 0.032 0.000 1.123 40 E HN 0.939 nan 8.360 nan 0.000 0.544 41 G N 0.839 109.567 108.800 -0.121 0.000 2.508 41 G HA2 0.318 4.278 3.960 0.000 0.000 0.278 41 G HA3 0.318 4.278 3.960 0.000 0.000 0.278 41 G C 0.331 174.694 174.900 -0.897 0.000 1.389 41 G CA -0.069 44.725 45.100 -0.510 0.000 1.050 41 G HN 0.015 nan 8.290 nan 0.000 0.522 42 V N -0.127 118.779 119.914 -1.680 0.000 5.861 42 V HA -0.192 3.928 4.120 0.000 0.000 0.214 42 V C -0.187 175.679 176.094 -0.380 0.000 0.740 42 V CA 0.971 62.769 62.300 -0.837 0.000 0.753 42 V CB -1.216 30.377 31.823 -0.383 0.000 0.817 42 V HN 0.693 nan 8.190 nan 0.000 0.410 43 N N 2.501 121.084 118.700 -0.196 0.000 2.610 43 N HA 0.480 5.220 4.740 0.000 0.000 0.307 43 N C -0.232 175.287 175.510 0.014 0.000 1.813 43 N CA -0.536 52.483 53.050 -0.053 0.000 0.901 43 N CB 0.501 38.994 38.487 0.010 0.000 1.354 43 N HN 0.732 nan 8.380 nan 0.000 0.491 44 I N -1.215 119.359 120.570 0.006 0.000 3.327 44 I HA 0.244 4.414 4.170 0.000 0.000 0.280 44 I C 0.761 176.880 176.117 0.003 0.000 1.207 44 I CA -0.534 60.779 61.300 0.023 0.000 1.280 44 I CB 0.113 38.124 38.000 0.018 0.000 1.417 44 I HN -0.228 nan 8.210 nan 0.000 0.639 45 V N 1.359 121.277 119.914 0.006 0.000 3.159 45 V HA 0.492 4.612 4.120 0.000 0.000 0.308 45 V C 0.257 176.282 176.094 -0.115 0.000 1.190 45 V CA -0.608 61.664 62.300 -0.047 0.000 1.037 45 V CB 2.007 33.824 31.823 -0.009 0.000 1.060 45 V HN 0.970 nan 8.190 nan 0.000 0.437 46 K N 1.301 121.523 120.400 -0.296 0.000 2.494 46 K HA 0.425 4.745 4.320 0.000 0.000 0.201 46 K C 0.651 176.900 176.600 -0.586 0.000 1.338 46 K CA 0.312 56.402 56.287 -0.328 0.000 0.935 46 K CB 0.507 32.898 32.500 -0.182 0.000 1.514 46 K HN 0.553 nan 8.250 nan 0.000 0.490 47 K N -0.421 119.500 120.400 -0.798 0.000 1.656 47 K HA 0.146 4.466 4.320 0.000 0.000 0.113 47 K C -0.506 175.928 176.600 -0.275 0.000 2.123 47 K CA 0.248 56.194 56.287 -0.568 0.000 0.953 47 K CB -0.675 31.714 32.500 -0.185 0.000 2.266 47 K HN 0.157 nan 8.250 nan 0.000 0.343 48 A N 1.975 124.632 122.820 -0.272 0.000 2.498 48 A HA 0.170 4.490 4.320 0.000 0.000 0.287 48 A C 1.083 178.646 177.584 -0.035 0.000 1.000 48 A CA 1.085 53.054 52.037 -0.113 0.000 1.036 48 A CB -0.385 18.562 19.000 -0.087 0.000 0.842 48 A HN 0.332 nan 8.150 nan 0.000 0.474 49 V N 2.441 122.337 119.914 -0.029 0.000 3.473 49 V HA 0.224 4.344 4.120 0.000 0.000 0.253 49 V C 1.071 177.142 176.094 -0.039 0.000 1.340 49 V CA 0.533 62.823 62.300 -0.018 0.000 1.103 49 V CB -1.079 30.739 31.823 -0.007 0.000 0.881 49 V HN 1.099 nan 8.190 nan 0.000 0.451 50 R N -0.595 119.883 120.500 -0.037 0.000 4.140 50 R HA -0.189 4.151 4.340 0.000 0.000 0.275 50 R C 0.898 177.173 176.300 -0.043 0.000 0.241 50 R CA 0.791 56.868 56.100 -0.039 0.000 0.947 50 R CB -1.483 28.795 30.300 -0.037 0.000 1.110 50 R HN 0.084 nan 8.270 nan 0.000 0.506 51 V N 0.378 120.264 119.914 -0.046 0.000 2.788 51 V HA -0.009 4.111 4.120 0.000 0.000 0.251 51 V C 0.590 176.651 176.094 -0.055 0.000 1.068 51 V CA 1.786 64.060 62.300 -0.042 0.000 1.090 51 V CB -0.062 31.740 31.823 -0.034 0.000 0.710 51 V HN 0.633 nan 8.190 nan 0.000 0.467 52 S N -1.629 114.021 115.700 -0.083 0.000 2.649 52 S HA 0.449 4.919 4.470 0.000 0.000 0.274 52 S C -2.665 171.844 174.600 -0.151 0.000 1.176 52 S CA -1.074 57.066 58.200 -0.100 0.000 0.988 52 S CB 1.709 64.850 63.200 -0.098 0.000 1.071 52 S HN 0.026 nan 8.310 nan 0.000 0.478 53 P HA -0.029 nan 4.420 nan 0.000 0.261 53 P C 0.303 177.486 177.300 -0.194 0.000 1.288 53 P CA 0.269 63.297 63.100 -0.121 0.000 0.751 53 P CB -0.168 31.495 31.700 -0.061 0.000 1.103 54 K N 1.449 121.673 120.400 -0.293 0.000 2.606 54 K HA -0.154 4.166 4.320 0.000 0.000 0.279 54 K C -0.245 175.947 176.600 -0.679 0.000 0.961 54 K CA 0.079 56.108 56.287 -0.430 0.000 1.002 54 K CB -0.256 31.934 32.500 -0.517 0.000 0.871 54 K HN 0.174 nan 8.250 nan 0.000 0.508 55 Y N 0.360 120.664 120.300 0.005 0.000 2.663 55 Y HA -0.286 4.264 4.550 0.000 0.000 0.126 55 Y C -1.905 174.001 175.900 0.010 0.000 1.742 55 Y CA -0.550 57.554 58.100 0.007 0.000 1.283 55 Y CB -1.947 36.517 38.460 0.006 0.000 1.915 55 Y HN 0.760 nan 8.280 nan 0.000 0.282 56 P HA -0.330 nan 4.420 nan 0.000 0.256 56 P C 0.581 177.908 177.300 0.046 0.000 0.820 56 P CA 2.494 65.626 63.100 0.054 0.000 1.100 56 P CB 0.150 31.891 31.700 0.068 0.000 0.800 57 Q N -1.012 118.831 119.800 0.071 0.000 2.214 57 Q HA 0.501 4.841 4.340 0.000 0.000 0.168 57 Q C 1.275 177.332 176.000 0.095 0.000 1.047 57 Q CA -0.010 55.835 55.803 0.071 0.000 1.102 57 Q CB -0.104 28.682 28.738 0.079 0.000 1.458 57 Q HN 0.420 nan 8.270 nan 0.000 0.561 58 G N -1.240 107.614 108.800 0.090 0.000 3.069 58 G HA2 0.607 4.567 3.960 0.000 0.000 0.205 58 G HA3 0.607 4.567 3.960 0.000 0.000 0.205 58 G C -0.540 174.415 174.900 0.092 0.000 1.771 58 G CA 0.155 45.308 45.100 0.089 0.000 0.739 58 G HN 0.687 nan 8.290 nan 0.000 0.784 59 G N -1.971 106.878 108.800 0.082 0.000 2.600 59 G HA2 0.451 4.411 3.960 0.000 0.000 0.293 59 G HA3 0.451 4.411 3.960 0.000 0.000 0.293 59 G C -1.516 173.472 174.900 0.147 0.000 1.408 59 G CA -0.393 44.783 45.100 0.127 0.000 0.782 59 G HN 0.226 nan 8.290 nan 0.000 0.482 60 F N -0.372 119.589 119.950 0.018 0.000 2.683 60 F HA 0.386 4.913 4.527 0.000 0.000 0.306 60 F C 1.219 177.029 175.800 0.016 0.000 1.102 60 F CA -0.129 57.881 58.000 0.016 0.000 1.244 60 F CB 0.821 39.830 39.000 0.015 0.000 1.029 60 F HN 0.150 nan 8.300 nan 0.000 0.545 61 I N -0.303 120.348 120.570 0.136 0.000 3.862 61 I HA 0.112 4.282 4.170 0.000 0.000 0.328 61 I C 1.239 177.377 176.117 0.035 0.000 1.474 61 I CA 0.111 61.462 61.300 0.084 0.000 1.215 61 I CB -0.871 37.172 38.000 0.071 0.000 1.183 61 I HN -0.089 nan 8.210 nan 0.000 0.413 62 E N 1.840 122.039 120.200 -0.001 0.000 2.407 62 E HA -0.064 4.286 4.350 0.000 0.000 0.321 62 E C 0.593 177.183 176.600 -0.017 0.000 0.845 62 E CA 1.376 57.756 56.400 -0.033 0.000 1.789 62 E CB 0.087 29.736 29.700 -0.085 0.000 0.811 62 E HN 0.314 nan 8.360 nan 0.000 0.585 63 K N -1.480 118.905 120.400 -0.025 0.000 2.454 63 K HA 0.334 4.654 4.320 0.000 0.000 0.279 63 K C -1.255 175.327 176.600 -0.031 0.000 1.020 63 K CA -0.682 55.592 56.287 -0.023 0.000 0.850 63 K CB 1.280 33.765 32.500 -0.025 0.000 1.529 63 K HN -0.016 nan 8.250 nan 0.000 0.390 64 E N 0.241 120.418 120.200 -0.038 0.000 2.283 64 E HA 0.572 4.922 4.350 0.000 0.000 0.267 64 E C -1.160 175.401 176.600 -0.065 0.000 1.045 64 E CA -0.704 55.661 56.400 -0.059 0.000 0.884 64 E CB 1.405 31.069 29.700 -0.059 0.000 1.106 64 E HN 0.483 nan 8.360 nan 0.000 0.408 65 A N 2.949 125.714 122.820 -0.091 0.000 2.291 65 A HA 0.467 4.787 4.320 0.000 0.000 0.311 65 A C -1.886 175.657 177.584 -0.068 0.000 1.224 65 A CA -1.584 50.408 52.037 -0.075 0.000 0.821 65 A CB 0.455 19.408 19.000 -0.079 0.000 1.172 65 A HN 0.431 nan 8.150 nan 0.000 0.494 66 P HA -0.275 nan 4.420 nan 0.000 0.231 66 P C 0.364 177.653 177.300 -0.017 0.000 1.032 66 P CA 2.165 65.251 63.100 -0.023 0.000 1.048 66 P CB -0.253 31.445 31.700 -0.004 0.000 0.731 67 L N -3.344 117.880 121.223 0.001 0.000 2.883 67 L HA -0.183 4.157 4.340 0.000 0.000 0.559 67 L C 0.094 177.012 176.870 0.078 0.000 1.001 67 L CA 0.494 55.350 54.840 0.027 0.000 1.291 67 L CB -1.307 40.741 42.059 -0.019 0.000 1.557 67 L HN 0.363 nan 8.230 nan 0.000 0.761 68 H N 5.155 124.254 119.070 0.049 0.000 3.034 68 H HA 0.189 4.745 4.556 0.000 0.000 0.324 68 H C 1.303 176.709 175.328 0.131 0.000 1.015 68 H CA 0.756 56.870 56.048 0.109 0.000 1.429 68 H CB 1.245 31.074 29.762 0.112 0.000 1.429 68 H HN 0.869 nan 8.280 nan 0.000 0.585 69 A N 3.730 126.382 122.820 -0.280 0.000 2.024 69 A HA -0.205 4.115 4.320 0.000 0.000 0.220 69 A C 2.468 180.096 177.584 0.072 0.000 1.164 69 A CA 1.771 53.705 52.037 -0.172 0.000 0.643 69 A CB -0.559 18.107 19.000 -0.555 0.000 0.806 69 A HN 0.743 nan 8.150 nan 0.000 0.451 70 S N -0.800 115.081 115.700 0.303 0.000 2.555 70 S HA -0.023 4.447 4.470 0.000 0.000 0.230 70 S C 1.567 176.304 174.600 0.229 0.000 0.978 70 S CA 0.973 59.384 58.200 0.351 0.000 0.934 70 S CB -0.271 63.197 63.200 0.446 0.000 0.766 70 S HN 0.578 nan 8.310 nan 0.000 0.533 71 K N 1.014 121.537 120.400 0.206 0.000 2.314 71 K HA 0.146 4.466 4.320 0.000 0.000 0.198 71 K C 0.925 177.575 176.600 0.082 0.000 1.045 71 K CA 0.612 56.981 56.287 0.137 0.000 0.988 71 K CB 0.311 32.894 32.500 0.138 0.000 0.783 71 K HN 0.539 nan 8.250 nan 0.000 0.484 72 V N -0.516 119.432 119.914 0.057 0.000 2.973 72 V HA 0.514 4.634 4.120 0.000 0.000 0.314 72 V C -0.457 175.648 176.094 0.018 0.000 1.066 72 V CA -1.048 61.267 62.300 0.025 0.000 1.021 72 V CB 1.388 33.207 31.823 -0.006 0.000 1.076 72 V HN 0.053 nan 8.190 nan 0.000 0.462 73 R N 2.027 122.532 120.500 0.009 0.000 2.584 73 R HA 0.557 4.897 4.340 0.000 0.000 0.276 73 R C -2.969 173.326 176.300 -0.007 0.000 1.046 73 R CA -1.606 54.497 56.100 0.004 0.000 0.906 73 R CB 2.798 33.108 30.300 0.017 0.000 1.215 73 R HN 0.637 nan 8.270 nan 0.000 0.449 74 P HA 0.292 nan 4.420 nan 0.000 0.276 74 P C -0.816 176.478 177.300 -0.011 0.000 1.252 74 P CA -0.298 62.789 63.100 -0.021 0.000 0.802 74 P CB 1.097 32.779 31.700 -0.030 0.000 1.035 75 I N 0.138 120.701 120.570 -0.012 0.000 2.722 75 I HA 0.435 4.605 4.170 0.000 0.000 0.295 75 I C -0.673 175.439 176.117 -0.007 0.000 1.161 75 I CA -0.783 60.514 61.300 -0.006 0.000 1.032 75 I CB 1.578 39.575 38.000 -0.004 0.000 1.244 75 I HN 0.543 nan 8.210 nan 0.000 0.421 76 C N 6.218 125.515 119.300 -0.005 0.000 3.099 76 C HA 0.287 4.747 4.460 0.000 0.000 0.357 76 C C -2.507 172.481 174.990 -0.003 0.000 1.171 76 C CA -0.515 58.500 59.018 -0.005 0.000 1.129 76 C CB 1.918 29.654 27.740 -0.007 0.000 1.420 76 C HN 0.700 nan 8.230 nan 0.000 0.510 77 P HA 0.012 nan 4.420 nan 0.000 0.021 77 P C 0.019 177.318 177.300 -0.002 0.000 0.526 77 P CA 2.251 65.350 63.100 -0.003 0.000 1.028 77 P CB -0.611 31.087 31.700 -0.004 0.000 1.873 78 A N -1.218 121.601 122.820 -0.001 0.000 4.920 78 A HA 0.378 4.698 4.320 0.000 0.000 0.183 78 A C -1.019 176.566 177.584 0.002 0.000 1.022 78 A CA 0.165 52.203 52.037 0.001 0.000 0.867 78 A CB -0.158 18.843 19.000 0.001 0.000 1.880 78 A HN 0.435 nan 8.150 nan 0.000 0.936 79 C N -1.148 118.154 119.300 0.003 0.000 3.108 79 C HA 0.750 5.210 4.460 0.000 0.000 0.321 79 C C 1.901 176.894 174.990 0.005 0.000 1.357 79 C CA 1.055 60.076 59.018 0.005 0.000 1.562 79 C CB 0.793 28.537 27.740 0.006 0.000 2.003 79 C HN 2.835 nan 8.230 nan 0.000 0.460 80 G N 1.572 110.377 108.800 0.007 0.000 2.607 80 G HA2 -0.209 3.751 3.960 0.000 0.000 0.664 80 G HA3 -0.209 3.751 3.960 0.000 0.000 0.664 80 G C -0.004 174.899 174.900 0.007 0.000 1.264 80 G CA 1.431 46.536 45.100 0.009 0.000 0.906 80 G HN 1.764 nan 8.290 nan 0.000 0.599 81 K N -1.888 118.518 120.400 0.009 0.000 3.482 81 K HA -0.059 4.261 4.320 0.000 0.000 0.971 81 K C -2.882 173.723 176.600 0.008 0.000 1.565 81 K CA 0.242 56.533 56.287 0.008 0.000 1.237 81 K CB -0.654 31.849 32.500 0.005 0.000 3.260 81 K HN 0.504 nan 8.250 nan 0.000 0.126 82 P HA 0.019 nan 4.420 nan 0.000 0.267 82 P C -0.581 176.725 177.300 0.010 0.000 1.200 82 P CA -0.046 63.062 63.100 0.015 0.000 0.772 82 P CB 0.590 32.301 31.700 0.018 0.000 0.855 83 T N 3.089 117.649 114.554 0.009 0.000 2.897 83 T HA 0.366 4.716 4.350 0.000 0.000 0.294 83 T C 0.473 175.179 174.700 0.010 0.000 1.004 83 T CA -0.300 61.803 62.100 0.005 0.000 1.106 83 T CB 0.799 69.667 68.868 -0.001 0.000 0.949 83 T HN 0.295 nan 8.240 nan 0.000 0.520 84 R N 0.525 121.030 120.500 0.008 0.000 3.084 84 R HA 0.854 5.194 4.340 0.000 0.000 0.234 84 R C -1.386 174.919 176.300 0.010 0.000 1.433 84 R CA -0.897 55.209 56.100 0.010 0.000 1.053 84 R CB 1.551 31.857 30.300 0.009 0.000 1.449 84 R HN 0.427 nan 8.270 nan 0.000 0.505 85 V N 0.387 120.308 119.914 0.012 0.000 2.851 85 V HA 0.546 4.666 4.120 0.000 0.000 0.307 85 V C -0.695 175.409 176.094 0.017 0.000 1.129 85 V CA -1.002 61.306 62.300 0.014 0.000 0.932 85 V CB 1.868 33.700 31.823 0.016 0.000 1.024 85 V HN 0.645 nan 8.190 nan 0.000 0.426 86 R N 1.962 122.473 120.500 0.019 0.000 2.888 86 R HA 0.531 4.871 4.340 0.000 0.000 0.266 86 R C 0.791 177.112 176.300 0.035 0.000 1.020 86 R CA -0.540 55.575 56.100 0.025 0.000 0.963 86 R CB 2.449 32.760 30.300 0.020 0.000 1.197 86 R HN 0.924 nan 8.270 nan 0.000 0.481 87 K N 0.785 121.215 120.400 0.051 0.000 2.166 87 K HA 0.073 4.393 4.320 0.000 0.000 0.201 87 K C 0.375 177.031 176.600 0.092 0.000 1.052 87 K CA 0.592 56.922 56.287 0.071 0.000 0.969 87 K CB 0.208 32.765 32.500 0.095 0.000 0.761 87 K HN 0.534 nan 8.250 nan 0.000 0.459 88 K N -1.785 118.676 120.400 0.102 0.000 3.606 88 K HA -0.225 4.095 4.320 0.000 0.000 0.289 88 K C -0.356 176.387 176.600 0.238 0.000 1.221 88 K CA 1.153 57.507 56.287 0.111 0.000 1.028 88 K CB -1.430 31.115 32.500 0.075 0.000 1.299 88 K HN 0.381 nan 8.250 nan 0.000 0.454 89 F N -1.821 118.129 119.950 0.000 0.000 2.667 89 F HA -0.207 4.320 4.527 0.000 0.000 0.283 89 F C 0.401 176.201 175.800 0.000 0.000 0.718 89 F CA 1.551 59.551 58.000 0.000 0.000 1.580 89 F CB -1.277 37.723 39.000 -0.000 0.000 1.831 89 F HN 0.249 nan 8.300 nan 0.000 0.364 90 L N -5.028 116.234 121.223 0.064 0.000 5.628 90 L HA 0.330 4.670 4.340 0.000 0.000 0.576 90 L C 0.218 177.097 176.870 0.014 0.000 0.620 90 L CA 0.029 54.873 54.840 0.006 0.000 2.455 90 L CB -0.313 41.759 42.059 0.021 0.000 2.059 90 L HN -0.066 nan 8.230 nan 0.000 0.569 91 E N 0.554 120.774 120.200 0.033 0.000 2.109 91 E HA 0.521 4.871 4.350 0.000 0.000 0.168 91 E C -1.360 175.256 176.600 0.027 0.000 1.133 91 E CA -0.620 55.795 56.400 0.025 0.000 0.857 91 E CB 0.900 30.616 29.700 0.027 0.000 2.101 91 E HN 0.127 nan 8.360 nan 0.000 0.480 92 N N -0.453 118.261 118.700 0.023 0.000 2.600 92 N HA 0.496 5.236 4.740 0.000 0.000 0.272 92 N C -1.419 174.101 175.510 0.016 0.000 1.095 92 N CA -0.034 53.029 53.050 0.021 0.000 0.993 92 N CB 1.825 40.322 38.487 0.017 0.000 1.603 92 N HN 0.530 nan 8.380 nan 0.000 0.526 93 G N 1.358 110.167 108.800 0.016 0.000 2.672 93 G HA2 0.522 4.482 3.960 0.000 0.000 0.292 93 G HA3 0.522 4.482 3.960 0.000 0.000 0.292 93 G C -1.245 173.659 174.900 0.008 0.000 1.375 93 G CA -0.668 44.438 45.100 0.010 0.000 0.890 93 G HN 0.402 nan 8.290 nan 0.000 0.476 94 K N 0.641 121.042 120.400 0.002 0.000 2.118 94 K HA 0.572 4.892 4.320 0.000 0.000 0.267 94 K C -0.390 176.210 176.600 -0.000 0.000 0.991 94 K CA -0.453 55.834 56.287 -0.000 0.000 0.916 94 K CB 1.680 34.176 32.500 -0.007 0.000 1.041 94 K HN 0.305 nan 8.250 nan 0.000 0.455 95 K N 1.622 122.022 120.400 0.001 0.000 2.495 95 K HA 0.465 4.785 4.320 0.000 0.000 0.268 95 K C -0.161 176.439 176.600 0.000 0.000 1.008 95 K CA -0.830 55.457 56.287 -0.000 0.000 0.882 95 K CB 1.629 34.130 32.500 0.001 0.000 1.443 95 K HN 0.509 nan 8.250 nan 0.000 0.447 96 I N -0.253 120.317 120.570 -0.001 0.000 2.970 96 I HA 0.377 4.547 4.170 0.000 0.000 0.310 96 I C 0.405 176.523 176.117 0.002 0.000 1.010 96 I CA -1.006 60.294 61.300 0.000 0.000 1.228 96 I CB 0.517 38.517 38.000 -0.001 0.000 1.433 96 I HN 0.540 nan 8.210 nan 0.000 0.573 97 R N 2.198 122.700 120.500 0.004 0.000 2.343 97 R HA 0.303 4.643 4.340 0.000 0.000 0.326 97 R C -0.535 175.767 176.300 0.002 0.000 1.055 97 R CA -0.377 55.725 56.100 0.004 0.000 0.961 97 R CB 0.158 30.461 30.300 0.006 0.000 0.978 97 R HN 0.478 nan 8.270 nan 0.000 0.443 98 V N 3.985 123.900 119.914 0.001 0.000 5.849 98 V HA -0.317 3.803 4.120 0.000 0.000 0.215 98 V C 0.681 176.774 176.094 -0.001 0.000 0.710 98 V CA 1.445 63.745 62.300 -0.000 0.000 0.745 98 V CB -1.331 30.492 31.823 0.000 0.000 0.802 98 V HN 1.112 nan 8.190 nan 0.000 0.412 99 C N 2.339 121.638 119.300 -0.002 0.000 4.166 99 C HA 0.425 4.885 4.460 0.000 0.000 0.367 99 C C 1.292 176.279 174.990 -0.004 0.000 2.990 99 C CA 0.418 59.434 59.018 -0.003 0.000 1.560 99 C CB -1.303 26.436 27.740 -0.001 0.000 2.009 99 C HN 2.267 nan 8.230 nan 0.000 0.338 100 A N 2.087 124.905 122.820 -0.004 0.000 2.630 100 A HA 0.325 4.645 4.320 0.000 0.000 0.231 100 A C 0.218 177.799 177.584 -0.005 0.000 1.023 100 A CA 2.270 54.304 52.037 -0.004 0.000 0.773 100 A CB -0.047 18.949 19.000 -0.006 0.000 0.923 100 A HN 1.033 nan 8.150 nan 0.000 0.497 101 K N 0.139 120.536 120.400 -0.005 0.000 2.713 101 K HA 0.435 4.755 4.320 0.000 0.000 0.323 101 K C -1.007 175.590 176.600 -0.006 0.000 1.293 101 K CA 0.080 56.364 56.287 -0.006 0.000 1.125 101 K CB -0.390 32.106 32.500 -0.006 0.000 1.399 101 K HN 2.289 nan 8.250 nan 0.000 0.438 102 C N 0.000 119.297 119.300 -0.005 0.000 2.653 102 C HA 0.000 4.460 4.460 0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568