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 2v47_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 0.000 176.284 176.300 -0.026 0.000 0.893 2 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 2 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 3 V N 2.427 122.330 119.914 -0.018 0.000 1.963 3 V HA -0.425 3.695 4.120 -0.000 0.000 0.089 3 V C 1.522 177.583 176.094 -0.054 0.000 0.495 3 V CA 2.486 64.769 62.300 -0.028 0.000 1.412 3 V CB -1.256 30.547 31.823 -0.034 0.000 1.645 3 V HN 0.761 nan 8.190 nan 0.000 0.889 4 K N -0.441 119.921 120.400 -0.064 0.000 2.476 4 K HA 0.259 4.579 4.320 -0.000 0.000 0.196 4 K C 0.615 177.142 176.600 -0.122 0.000 1.025 4 K CA -0.209 56.004 56.287 -0.123 0.000 1.138 4 K CB 0.123 32.548 32.500 -0.123 0.000 0.860 4 K HN 0.425 nan 8.250 nan 0.000 0.515 5 M N 3.141 122.742 119.600 0.001 0.000 2.252 5 M HA 0.035 4.515 4.480 -0.000 0.000 0.329 5 M C 0.453 176.932 176.300 0.299 0.000 1.101 5 M CA 0.667 56.067 55.300 0.167 0.000 1.117 5 M CB -0.424 32.248 32.600 0.120 0.000 1.563 5 M HN 0.434 nan 8.290 nan 0.000 0.445 6 H N 0.260 119.396 119.070 0.110 0.000 3.480 6 H HA 0.551 5.107 4.556 -0.000 0.000 0.302 6 H C 0.117 175.509 175.328 0.107 0.000 1.623 6 H CA -0.467 55.683 56.048 0.170 0.000 1.183 6 H CB -0.812 29.160 29.762 0.350 0.000 1.766 6 H HN 0.324 nan 8.280 nan 0.000 0.726 7 V N 0.203 120.059 119.914 -0.097 0.000 3.426 7 V HA 0.178 4.298 4.120 -0.000 0.000 0.136 7 V C 0.636 176.546 176.094 -0.307 0.000 0.973 7 V CA 0.063 62.263 62.300 -0.166 0.000 1.351 7 V CB -1.105 30.679 31.823 -0.065 0.000 0.996 7 V HN 0.668 nan 8.190 nan 0.000 0.373 8 K N 1.639 121.912 120.400 -0.212 0.000 2.170 8 K HA 0.295 4.615 4.320 -0.000 0.000 0.241 8 K C 0.062 176.551 176.600 -0.184 0.000 1.071 8 K CA 0.342 56.532 56.287 -0.161 0.000 0.822 8 K CB -0.133 32.312 32.500 -0.092 0.000 1.097 8 K HN 0.941 nan 8.250 nan 0.000 0.522 9 K N -2.440 117.904 120.400 -0.093 0.000 2.128 9 K HA 0.439 4.759 4.320 -0.000 0.000 0.254 9 K C -0.187 176.397 176.600 -0.026 0.000 0.872 9 K CA -0.918 55.339 56.287 -0.051 0.000 0.733 9 K CB 0.124 32.603 32.500 -0.035 0.000 1.521 9 K HN 0.472 nan 8.250 nan 0.000 0.406 10 G N 1.199 109.993 108.800 -0.011 0.000 2.526 10 G HA2 0.325 4.285 3.960 -0.000 0.000 0.293 10 G HA3 0.325 4.285 3.960 -0.000 0.000 0.293 10 G C -0.690 174.204 174.900 -0.011 0.000 0.882 10 G CA 1.068 46.164 45.100 -0.008 0.000 1.656 10 G HN 0.743 nan 8.290 nan 0.000 0.474 11 D N -0.783 119.608 120.400 -0.014 0.000 4.216 11 D HA 0.114 4.754 4.640 -0.000 0.000 0.363 11 D C -0.506 175.786 176.300 -0.014 0.000 1.625 11 D CA -0.650 53.342 54.000 -0.013 0.000 0.968 11 D CB -0.006 40.785 40.800 -0.014 0.000 1.502 11 D HN 0.038 nan 8.370 nan 0.000 0.617 12 T N 0.333 114.879 114.554 -0.012 0.000 2.761 12 T HA 0.576 4.926 4.350 -0.000 0.000 0.296 12 T C -0.306 174.386 174.700 -0.013 0.000 0.934 12 T CA -0.298 61.796 62.100 -0.010 0.000 1.091 12 T CB 0.661 69.525 68.868 -0.007 0.000 0.896 12 T HN 0.386 nan 8.240 nan 0.000 0.515 13 V N 3.775 123.682 119.914 -0.012 0.000 3.102 13 V HA 0.722 4.842 4.120 -0.000 0.000 0.312 13 V C -0.609 175.482 176.094 -0.006 0.000 1.135 13 V CA -1.104 61.187 62.300 -0.014 0.000 1.022 13 V CB 2.122 33.933 31.823 -0.021 0.000 1.056 13 V HN 0.677 nan 8.190 nan 0.000 0.436 14 L N 1.719 122.940 121.223 -0.004 0.000 2.309 14 L HA 0.921 5.261 4.340 -0.000 0.000 0.261 14 L C -0.436 176.440 176.870 0.010 0.000 1.021 14 L CA -0.186 54.658 54.840 0.006 0.000 0.823 14 L CB 2.264 44.327 42.059 0.006 0.000 1.366 14 L HN 0.489 nan 8.230 nan 0.000 0.423 15 V N 0.589 120.518 119.914 0.024 0.000 3.369 15 V HA 0.954 5.074 4.120 -0.000 0.000 0.301 15 V C 0.303 176.415 176.094 0.029 0.000 1.184 15 V CA -0.042 62.279 62.300 0.035 0.000 1.013 15 V CB 1.075 32.943 31.823 0.074 0.000 1.230 15 V HN 1.081 nan 8.190 nan 0.000 0.464 16 A N -0.573 122.268 122.820 0.034 0.000 2.355 16 A HA 0.297 4.617 4.320 -0.000 0.000 0.222 16 A C 0.738 178.335 177.584 0.022 0.000 2.875 16 A CA 0.454 52.504 52.037 0.022 0.000 1.652 16 A CB -1.072 17.933 19.000 0.009 0.000 0.208 16 A HN 1.014 nan 8.150 nan 0.000 0.616 17 S N -0.394 115.332 115.700 0.044 0.000 2.380 17 S HA 0.712 5.182 4.470 -0.000 0.000 0.168 17 S C 1.374 176.002 174.600 0.045 0.000 1.296 17 S CA 0.919 59.148 58.200 0.048 0.000 2.072 17 S CB -0.314 62.939 63.200 0.089 0.000 0.456 17 S HN 1.422 nan 8.310 nan 0.000 0.388 18 G N 0.152 108.994 108.800 0.070 0.000 2.477 18 G HA2 0.227 4.187 3.960 -0.000 0.000 0.197 18 G HA3 0.227 4.187 3.960 -0.000 0.000 0.197 18 G C 0.781 175.677 174.900 -0.006 0.000 1.860 18 G CA -0.049 45.070 45.100 0.032 0.000 0.714 18 G HN 0.563 nan 8.290 nan 0.000 0.782 19 K N -0.381 120.012 120.400 -0.013 0.000 2.589 19 K HA -0.048 4.272 4.320 -0.000 0.000 0.195 19 K C 0.235 176.421 176.600 -0.689 0.000 1.042 19 K CA 0.978 57.105 56.287 -0.267 0.000 0.940 19 K CB -0.149 32.229 32.500 -0.203 0.000 0.776 19 K HN 0.499 nan 8.250 nan 0.000 0.487 20 Y N -0.694 119.607 120.300 0.002 0.000 2.779 20 Y HA 0.175 4.725 4.550 -0.000 0.000 0.251 20 Y C -0.482 175.417 175.900 -0.001 0.000 1.145 20 Y CA -0.986 57.115 58.100 0.001 0.000 1.201 20 Y CB 0.480 38.942 38.460 0.003 0.000 1.281 20 Y HN -0.204 nan 8.280 nan 0.000 0.563 21 K N 2.238 122.676 120.400 0.064 0.000 2.320 21 K HA 0.294 4.614 4.320 -0.000 0.000 0.269 21 K C 0.494 177.113 176.600 0.032 0.000 1.182 21 K CA 1.403 57.714 56.287 0.040 0.000 1.190 21 K CB -0.912 31.594 32.500 0.009 0.000 0.850 21 K HN 0.523 nan 8.250 nan 0.000 0.467 22 G N 3.451 112.277 108.800 0.045 0.000 3.399 22 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.685 22 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.685 22 G C -1.008 173.921 174.900 0.048 0.000 0.952 22 G CA -0.288 44.832 45.100 0.034 0.000 0.793 22 G HN 0.738 nan 8.290 nan 0.000 0.492 23 R N 0.009 120.537 120.500 0.047 0.000 3.791 23 R HA 0.279 4.619 4.340 -0.000 0.000 0.261 23 R C -0.595 175.728 176.300 0.038 0.000 0.979 23 R CA -0.926 55.205 56.100 0.052 0.000 1.020 23 R CB 0.866 31.222 30.300 0.094 0.000 1.256 23 R HN 0.691 nan 8.270 nan 0.000 0.563 24 V N 1.476 121.408 119.914 0.030 0.000 2.546 24 V HA 0.694 4.814 4.120 -0.000 0.000 0.284 24 V C 0.669 176.774 176.094 0.017 0.000 1.050 24 V CA -0.010 62.301 62.300 0.018 0.000 0.981 24 V CB 1.470 33.301 31.823 0.014 0.000 0.990 24 V HN 0.860 nan 8.190 nan 0.000 0.474 25 G N 3.144 111.949 108.800 0.007 0.000 2.571 25 G HA2 0.528 4.488 3.960 -0.000 0.000 0.304 25 G HA3 0.528 4.488 3.960 -0.000 0.000 0.304 25 G C -0.732 174.164 174.900 -0.006 0.000 1.314 25 G CA -0.655 44.445 45.100 -0.001 0.000 0.975 25 G HN 0.659 nan 8.290 nan 0.000 0.485 26 K N 0.400 120.796 120.400 -0.007 0.000 2.545 26 K HA 0.362 4.682 4.320 -0.000 0.000 0.269 26 K C 0.704 177.296 176.600 -0.013 0.000 1.071 26 K CA -0.529 55.753 56.287 -0.008 0.000 0.919 26 K CB 0.236 32.731 32.500 -0.007 0.000 1.169 26 K HN 0.203 nan 8.250 nan 0.000 0.493 27 V N 1.712 121.619 119.914 -0.012 0.000 2.928 27 V HA -0.107 4.013 4.120 -0.000 0.000 0.307 27 V C 0.744 176.827 176.094 -0.019 0.000 1.105 27 V CA 0.699 62.991 62.300 -0.014 0.000 1.223 27 V CB 0.676 32.493 31.823 -0.010 0.000 0.930 27 V HN 0.795 nan 8.190 nan 0.000 0.499 28 K N 1.347 121.734 120.400 -0.022 0.000 2.397 28 K HA 0.336 4.656 4.320 -0.000 0.000 0.202 28 K C -0.039 176.548 176.600 -0.022 0.000 1.022 28 K CA -0.313 55.957 56.287 -0.028 0.000 1.141 28 K CB 0.067 32.546 32.500 -0.034 0.000 0.857 28 K HN 0.507 nan 8.250 nan 0.000 0.514 29 E N 0.846 121.038 120.200 -0.012 0.000 2.504 29 E HA -0.180 4.170 4.350 -0.000 0.000 0.183 29 E C -0.483 176.117 176.600 0.000 0.000 1.857 29 E CA 0.526 56.923 56.400 -0.005 0.000 0.670 29 E CB -1.417 28.277 29.700 -0.009 0.000 1.024 29 E HN 0.210 nan 8.360 nan 0.000 0.322 30 V N 3.795 123.721 119.914 0.020 0.000 2.953 30 V HA -0.201 3.919 4.120 -0.000 0.000 0.304 30 V C 1.883 177.994 176.094 0.028 0.000 1.138 30 V CA 0.341 62.670 62.300 0.048 0.000 1.266 30 V CB 0.362 32.256 31.823 0.117 0.000 0.923 30 V HN 0.574 nan 8.190 nan 0.000 0.505 31 L N 6.899 128.132 121.223 0.016 0.000 1.899 31 L HA 0.028 4.368 4.340 -0.000 0.000 0.220 31 L C -0.001 176.870 176.870 0.001 0.000 1.091 31 L CA 2.559 57.394 54.840 -0.008 0.000 0.781 31 L CB -1.779 40.263 42.059 -0.029 0.000 0.886 31 L HN 0.677 nan 8.230 nan 0.000 0.430 32 P HA 0.027 nan 4.420 nan 0.000 0.277 32 P C 1.271 178.566 177.300 -0.008 0.000 1.260 32 P CA 0.270 63.357 63.100 -0.022 0.000 0.878 32 P CB 0.576 32.208 31.700 -0.114 0.000 1.319 33 K N 2.119 122.508 120.400 -0.019 0.000 1.990 33 K HA -0.205 4.115 4.320 -0.000 0.000 0.225 33 K C 1.834 178.430 176.600 -0.007 0.000 1.053 33 K CA 2.285 58.560 56.287 -0.021 0.000 0.982 33 K CB -0.319 32.170 32.500 -0.018 0.000 0.734 33 K HN -0.061 nan 8.250 nan 0.000 0.448 34 K N -1.140 119.256 120.400 -0.005 0.000 2.360 34 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 34 K C -0.054 176.564 176.600 0.031 0.000 1.046 34 K CA 0.894 57.178 56.287 -0.006 0.000 0.945 34 K CB -0.157 32.327 32.500 -0.027 0.000 0.750 34 K HN 0.425 nan 8.250 nan 0.000 0.464 35 Y N -1.318 118.883 120.300 -0.164 0.000 3.535 35 Y HA -0.294 4.256 4.550 -0.000 0.000 0.220 35 Y C -0.822 174.911 175.900 -0.278 0.000 1.477 35 Y CA 0.063 58.038 58.100 -0.209 0.000 1.658 35 Y CB -1.677 36.651 38.460 -0.221 0.000 1.552 35 Y HN 0.105 nan 8.280 nan 0.000 0.596 36 A N -0.485 122.181 122.820 -0.258 0.000 2.437 36 A HA 0.937 5.257 4.320 -0.000 0.000 0.288 36 A C 0.445 177.943 177.584 -0.143 0.000 1.201 36 A CA -0.156 51.721 52.037 -0.265 0.000 0.795 36 A CB 1.040 19.940 19.000 -0.168 0.000 1.359 36 A HN 0.977 nan 8.150 nan 0.000 0.435 37 V N -2.797 117.057 119.914 -0.101 0.000 4.590 37 V HA 0.643 4.763 4.120 -0.000 0.000 0.180 37 V C 1.151 177.214 176.094 -0.052 0.000 1.032 37 V CA 0.729 62.992 62.300 -0.061 0.000 1.463 37 V CB -0.270 31.518 31.823 -0.058 0.000 2.093 37 V HN 1.073 nan 8.190 nan 0.000 0.413 38 I N -2.971 117.563 120.570 -0.060 0.000 4.820 38 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 38 I C 1.156 177.224 176.117 -0.082 0.000 0.902 38 I CA 0.644 61.904 61.300 -0.066 0.000 1.606 38 I CB -0.238 37.734 38.000 -0.046 0.000 2.550 38 I HN 0.461 nan 8.210 nan 0.000 0.737 39 V N 0.734 120.611 119.914 -0.062 0.000 0.687 39 V HA -0.406 3.714 4.120 -0.000 0.000 0.092 39 V C 0.578 176.636 176.094 -0.059 0.000 0.833 39 V CA 2.281 64.545 62.300 -0.059 0.000 3.109 39 V CB -1.046 30.734 31.823 -0.072 0.000 0.222 39 V HN 0.681 nan 8.190 nan 0.000 0.151 40 E N -0.143 120.007 120.200 -0.082 0.000 2.634 40 E HA 0.247 4.597 4.350 -0.000 0.000 0.129 40 E C 0.617 177.151 176.600 -0.111 0.000 0.836 40 E CA 0.840 57.199 56.400 -0.069 0.000 1.403 40 E CB 0.477 30.163 29.700 -0.025 0.000 0.980 40 E HN 0.803 nan 8.360 nan 0.000 0.456 41 G N 0.707 109.352 108.800 -0.257 0.000 2.542 41 G HA2 0.104 4.064 3.960 -0.000 0.000 0.211 41 G HA3 0.104 4.064 3.960 -0.000 0.000 0.211 41 G C 0.489 174.706 174.900 -1.138 0.000 1.702 41 G CA 0.141 44.853 45.100 -0.646 0.000 0.935 41 G HN 0.007 nan 8.290 nan 0.000 0.509 42 V N 1.866 120.975 119.914 -1.342 0.000 2.557 42 V HA 0.119 4.239 4.120 -0.000 0.000 0.301 42 V C 0.174 176.121 176.094 -0.247 0.000 1.026 42 V CA 0.773 62.657 62.300 -0.693 0.000 1.137 42 V CB 0.807 32.441 31.823 -0.316 0.000 0.917 42 V HN 0.545 nan 8.190 nan 0.000 0.484 43 N N 2.608 121.274 118.700 -0.057 0.000 2.217 43 N HA 0.347 5.087 4.740 -0.000 0.000 0.239 43 N C 0.156 175.691 175.510 0.042 0.000 1.330 43 N CA -0.364 52.682 53.050 -0.006 0.000 0.838 43 N CB 0.219 38.712 38.487 0.011 0.000 1.287 43 N HN 0.620 nan 8.380 nan 0.000 0.498 44 I N 0.917 121.524 120.570 0.061 0.000 3.311 44 I HA -0.240 3.930 4.170 -0.000 0.000 0.326 44 I C 0.030 176.189 176.117 0.070 0.000 1.162 44 I CA 0.991 62.334 61.300 0.072 0.000 1.458 44 I CB 0.342 38.381 38.000 0.065 0.000 1.274 44 I HN -0.185 nan 8.210 nan 0.000 0.546 45 V N 6.045 126.012 119.914 0.089 0.000 2.495 45 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 45 V C 0.200 176.352 176.094 0.097 0.000 1.031 45 V CA -0.570 61.802 62.300 0.120 0.000 0.871 45 V CB 1.706 33.645 31.823 0.193 0.000 0.988 45 V HN 0.773 nan 8.190 nan 0.000 0.432 46 K N 3.409 123.834 120.400 0.041 0.000 2.400 46 K HA 0.781 5.101 4.320 -0.000 0.000 0.249 46 K C -1.001 175.479 176.600 -0.199 0.000 1.069 46 K CA -1.130 55.135 56.287 -0.036 0.000 0.965 46 K CB 1.261 33.731 32.500 -0.050 0.000 1.365 46 K HN 0.197 nan 8.250 nan 0.000 0.539 47 K N 0.499 120.705 120.400 -0.323 0.000 3.122 47 K HA 0.336 4.656 4.320 -0.000 0.000 0.193 47 K C -1.079 175.215 176.600 -0.509 0.000 1.141 47 K CA -0.227 55.628 56.287 -0.721 0.000 0.975 47 K CB 1.155 33.303 32.500 -0.587 0.000 1.173 47 K HN 0.687 nan 8.250 nan 0.000 0.546 48 A N 0.531 123.133 122.820 -0.364 0.000 2.566 48 A HA 0.148 4.468 4.320 -0.000 0.000 0.245 48 A C 0.827 178.311 177.584 -0.166 0.000 1.056 48 A CA 0.193 52.110 52.037 -0.199 0.000 0.757 48 A CB 0.133 19.066 19.000 -0.112 0.000 0.979 48 A HN 0.298 nan 8.150 nan 0.000 0.508 49 V N 2.684 122.530 119.914 -0.113 0.000 3.305 49 V HA 0.259 4.379 4.120 -0.000 0.000 0.247 49 V C 0.535 176.594 176.094 -0.059 0.000 1.426 49 V CA 0.592 62.849 62.300 -0.071 0.000 1.162 49 V CB -0.753 31.031 31.823 -0.066 0.000 0.961 49 V HN 1.077 nan 8.190 nan 0.000 0.449 50 R N -1.306 119.154 120.500 -0.066 0.000 3.120 50 R HA -0.122 4.218 4.340 -0.000 0.000 0.381 50 R C 0.371 176.636 176.300 -0.059 0.000 1.157 50 R CA 0.344 56.406 56.100 -0.064 0.000 1.130 50 R CB -0.822 29.431 30.300 -0.078 0.000 2.812 50 R HN 0.015 nan 8.270 nan 0.000 0.588 51 V N 0.299 120.180 119.914 -0.055 0.000 2.427 51 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 51 V C 1.104 177.168 176.094 -0.050 0.000 1.051 51 V CA 2.183 64.455 62.300 -0.047 0.000 1.048 51 V CB -0.296 31.503 31.823 -0.041 0.000 0.666 51 V HN 0.814 nan 8.190 nan 0.000 0.456 52 S N -0.973 114.688 115.700 -0.063 0.000 2.440 52 S HA 0.406 4.876 4.470 -0.000 0.000 0.142 52 S C -2.755 171.780 174.600 -0.107 0.000 1.578 52 S CA -1.056 57.102 58.200 -0.070 0.000 1.260 52 S CB 0.502 63.666 63.200 -0.060 0.000 1.407 52 S HN 0.288 nan 8.310 nan 0.000 0.392 53 P HA 0.134 nan 4.420 nan 0.000 0.257 53 P C -0.136 177.018 177.300 -0.243 0.000 1.269 53 P CA 0.081 63.076 63.100 -0.176 0.000 1.122 53 P CB 0.083 31.720 31.700 -0.106 0.000 1.285 54 K N 4.386 124.550 120.400 -0.394 0.000 2.355 54 K HA 0.105 4.425 4.320 -0.000 0.000 0.270 54 K C -0.334 175.892 176.600 -0.624 0.000 1.003 54 K CA -0.394 55.654 56.287 -0.399 0.000 0.957 54 K CB 0.073 32.340 32.500 -0.388 0.000 0.939 54 K HN 0.458 nan 8.250 nan 0.000 0.482 55 Y N -0.616 119.686 120.300 0.003 0.000 2.557 55 Y HA -0.283 4.267 4.550 -0.000 0.000 0.045 55 Y C -2.354 173.550 175.900 0.006 0.000 1.743 55 Y CA -0.662 57.441 58.100 0.005 0.000 1.381 55 Y CB -2.377 36.086 38.460 0.005 0.000 2.027 55 Y HN 0.825 nan 8.280 nan 0.000 0.263 56 P HA -0.299 nan 4.420 nan 0.000 0.283 56 P C 0.302 177.665 177.300 0.105 0.000 1.671 56 P CA 1.989 65.163 63.100 0.123 0.000 1.549 56 P CB 0.142 31.916 31.700 0.123 0.000 0.494 57 Q N -1.107 118.756 119.800 0.106 0.000 2.500 57 Q HA 0.350 4.690 4.340 -0.000 0.000 0.215 57 Q C 1.544 177.610 176.000 0.110 0.000 1.062 57 Q CA 0.383 56.237 55.803 0.084 0.000 0.996 57 Q CB -0.045 28.748 28.738 0.092 0.000 1.239 57 Q HN 0.562 nan 8.270 nan 0.000 0.578 58 G N -0.669 108.171 108.800 0.066 0.000 2.726 58 G HA2 0.420 4.380 3.960 -0.000 0.000 0.221 58 G HA3 0.420 4.380 3.960 -0.000 0.000 0.221 58 G C -0.076 174.877 174.900 0.088 0.000 1.327 58 G CA 0.486 45.630 45.100 0.074 0.000 0.884 58 G HN 0.666 nan 8.290 nan 0.000 0.581 59 G N -1.926 106.907 108.800 0.056 0.000 2.742 59 G HA2 0.494 4.454 3.960 -0.000 0.000 0.296 59 G HA3 0.494 4.454 3.960 -0.000 0.000 0.296 59 G C -1.022 173.946 174.900 0.112 0.000 1.436 59 G CA -0.394 44.759 45.100 0.088 0.000 0.928 59 G HN 0.199 nan 8.290 nan 0.000 0.520 60 F N 0.735 120.699 119.950 0.022 0.000 2.835 60 F HA 0.278 4.805 4.527 -0.000 0.000 0.341 60 F C 1.836 177.646 175.800 0.017 0.000 0.940 60 F CA -0.208 57.803 58.000 0.018 0.000 1.125 60 F CB 0.638 39.649 39.000 0.018 0.000 0.974 60 F HN 0.378 nan 8.300 nan 0.000 0.601 61 I N 0.584 121.297 120.570 0.238 0.000 2.676 61 I HA -0.128 4.042 4.170 -0.000 0.000 0.259 61 I C 0.253 176.442 176.117 0.121 0.000 1.194 61 I CA 0.705 62.078 61.300 0.123 0.000 1.473 61 I CB -0.336 37.703 38.000 0.064 0.000 1.096 61 I HN 0.175 nan 8.210 nan 0.000 0.443 62 E N 0.508 120.784 120.200 0.125 0.000 8.995 62 E HA -0.134 4.216 4.350 -0.000 0.000 0.298 62 E C -0.392 176.240 176.600 0.054 0.000 1.447 62 E CA 0.746 57.198 56.400 0.085 0.000 2.523 62 E CB -0.254 29.501 29.700 0.092 0.000 1.154 62 E HN 0.233 nan 8.360 nan 0.000 0.427 63 K N 0.153 120.574 120.400 0.035 0.000 2.250 63 K HA 0.490 4.810 4.320 -0.000 0.000 0.261 63 K C -0.584 176.016 176.600 0.001 0.000 1.047 63 K CA -1.056 55.241 56.287 0.017 0.000 0.884 63 K CB 0.757 33.264 32.500 0.012 0.000 1.476 63 K HN 0.369 nan 8.250 nan 0.000 0.445 64 E N 0.501 120.691 120.200 -0.017 0.000 2.521 64 E HA 0.083 4.433 4.350 -0.000 0.000 0.269 64 E C -0.710 175.863 176.600 -0.045 0.000 1.182 64 E CA 0.566 56.938 56.400 -0.046 0.000 1.053 64 E CB 0.227 29.896 29.700 -0.052 0.000 1.013 64 E HN 0.529 nan 8.360 nan 0.000 0.470 65 A N 1.949 124.725 122.820 -0.073 0.000 2.410 65 A HA 0.473 4.793 4.320 -0.000 0.000 0.289 65 A C -1.985 175.561 177.584 -0.063 0.000 1.200 65 A CA -1.455 50.548 52.037 -0.057 0.000 0.751 65 A CB 0.867 19.836 19.000 -0.052 0.000 1.161 65 A HN 0.394 nan 8.150 nan 0.000 0.459 66 P HA -0.278 nan 4.420 nan 0.000 0.231 66 P C 0.492 177.759 177.300 -0.055 0.000 0.982 66 P CA 2.366 65.438 63.100 -0.045 0.000 1.072 66 P CB -0.311 31.369 31.700 -0.034 0.000 0.706 67 L N -3.240 117.958 121.223 -0.042 0.000 2.826 67 L HA -0.197 4.143 4.340 -0.000 0.000 0.520 67 L C 0.041 176.906 176.870 -0.009 0.000 1.002 67 L CA 0.418 55.242 54.840 -0.025 0.000 1.275 67 L CB -1.572 40.445 42.059 -0.070 0.000 1.319 67 L HN 0.346 nan 8.230 nan 0.000 0.648 68 H N 4.558 123.590 119.070 -0.064 0.000 2.983 68 H HA 0.328 4.884 4.556 -0.000 0.000 0.361 68 H C 0.572 175.805 175.328 -0.159 0.000 1.145 68 H CA 0.962 56.951 56.048 -0.097 0.000 1.404 68 H CB 0.870 30.602 29.762 -0.050 0.000 1.356 68 H HN 0.850 nan 8.280 nan 0.000 0.612 69 A N 3.470 126.321 122.820 0.053 0.000 3.159 69 A HA 0.248 4.568 4.320 -0.000 0.000 0.301 69 A C 1.102 178.685 177.584 -0.002 0.000 1.271 69 A CA 0.349 52.327 52.037 -0.099 0.000 0.998 69 A CB 0.019 18.778 19.000 -0.401 0.000 1.101 69 A HN 0.588 nan 8.150 nan 0.000 0.610 70 S N -0.795 114.961 115.700 0.094 0.000 2.691 70 S HA 0.116 4.586 4.470 -0.000 0.000 0.258 70 S C 1.299 175.871 174.600 -0.047 0.000 1.078 70 S CA 0.230 58.415 58.200 -0.024 0.000 1.000 70 S CB 0.044 63.129 63.200 -0.191 0.000 0.942 70 S HN 0.536 nan 8.310 nan 0.000 0.521 71 K N 1.798 122.167 120.400 -0.052 0.000 2.444 71 K HA 0.204 4.524 4.320 -0.000 0.000 0.193 71 K C 0.041 176.637 176.600 -0.006 0.000 1.024 71 K CA 0.074 56.343 56.287 -0.029 0.000 1.077 71 K CB 0.639 33.126 32.500 -0.022 0.000 0.833 71 K HN 0.311 nan 8.250 nan 0.000 0.517 72 V N 0.086 119.995 119.914 -0.008 0.000 2.617 72 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 72 V C 0.075 176.164 176.094 -0.009 0.000 1.048 72 V CA -1.128 61.167 62.300 -0.008 0.000 0.964 72 V CB 1.488 33.300 31.823 -0.018 0.000 1.004 72 V HN 0.063 nan 8.190 nan 0.000 0.466 73 R N 3.130 123.625 120.500 -0.007 0.000 2.744 73 R HA 0.473 4.813 4.340 -0.000 0.000 0.279 73 R C -2.303 173.990 176.300 -0.011 0.000 0.977 73 R CA -1.829 54.267 56.100 -0.007 0.000 0.906 73 R CB 2.819 33.118 30.300 -0.001 0.000 1.197 73 R HN 0.489 nan 8.270 nan 0.000 0.463 74 P HA -0.094 nan 4.420 nan 0.000 0.204 74 P C 0.222 177.516 177.300 -0.010 0.000 1.012 74 P CA 0.659 63.750 63.100 -0.016 0.000 0.835 74 P CB 0.537 32.227 31.700 -0.016 0.000 0.603 75 I N -3.717 116.849 120.570 -0.007 0.000 4.448 75 I HA -0.139 4.031 4.170 -0.000 0.000 0.310 75 I C -0.580 175.535 176.117 -0.003 0.000 2.849 75 I CA -0.255 61.043 61.300 -0.003 0.000 1.289 75 I CB -0.925 37.074 38.000 -0.002 0.000 2.976 75 I HN 0.614 nan 8.210 nan 0.000 0.636 76 C N 4.610 123.909 119.300 -0.002 0.000 3.230 76 C HA 0.374 4.834 4.460 -0.000 0.000 0.359 76 C C -2.448 172.542 174.990 -0.000 0.000 2.377 76 C CA -0.185 58.833 59.018 -0.001 0.000 1.124 76 C CB 1.332 29.071 27.740 -0.001 0.000 2.697 76 C HN 0.657 nan 8.230 nan 0.000 0.403 77 P HA 0.382 nan 4.420 nan 0.000 0.248 77 P C -0.078 177.222 177.300 0.001 0.000 1.550 77 P CA 2.089 65.189 63.100 0.000 0.000 1.252 77 P CB -0.293 31.408 31.700 0.000 0.000 1.869 78 A N 0.363 123.184 122.820 0.001 0.000 3.643 78 A HA 0.053 4.373 4.320 -0.000 0.000 0.083 78 A C -0.358 177.227 177.584 0.002 0.000 1.301 78 A CA 0.124 52.162 52.037 0.001 0.000 1.285 78 A CB -0.807 18.194 19.000 0.001 0.000 1.070 78 A HN 0.442 nan 8.150 nan 0.000 0.497 79 C N -0.411 118.890 119.300 0.002 0.000 2.604 79 C HA 0.706 5.166 4.460 -0.000 0.000 0.416 79 C C 2.385 177.376 174.990 0.001 0.000 1.566 79 C CA 0.941 59.960 59.018 0.002 0.000 1.812 79 C CB 0.723 28.465 27.740 0.003 0.000 2.028 79 C HN 2.012 nan 8.230 nan 0.000 0.489 80 G N 0.056 108.856 108.800 0.001 0.000 2.587 80 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 80 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 80 G C 0.473 175.373 174.900 -0.000 0.000 1.240 80 G CA 1.355 46.455 45.100 -0.000 0.000 0.794 80 G HN 1.287 nan 8.290 nan 0.000 0.580 81 K N -0.855 119.545 120.400 0.001 0.000 7.330 81 K HA -0.133 4.187 4.320 -0.000 0.000 0.618 81 K C -2.634 173.968 176.600 0.003 0.000 2.584 81 K CA 0.068 56.356 56.287 0.002 0.000 1.988 81 K CB -0.685 31.816 32.500 0.002 0.000 2.207 81 K HN 0.175 nan 8.250 nan 0.000 0.233 82 P HA -0.007 nan 4.420 nan 0.000 0.271 82 P C -0.534 176.769 177.300 0.005 0.000 1.233 82 P CA -0.050 63.054 63.100 0.007 0.000 0.795 82 P CB 0.497 32.203 31.700 0.009 0.000 0.936 83 T N 0.924 115.482 114.554 0.006 0.000 2.949 83 T HA 0.699 5.049 4.350 -0.000 0.000 0.287 83 T C 0.055 174.760 174.700 0.008 0.000 1.034 83 T CA -0.673 61.430 62.100 0.005 0.000 1.018 83 T CB 1.506 70.375 68.868 0.002 0.000 1.135 83 T HN 0.339 nan 8.240 nan 0.000 0.532 84 R N -0.697 119.808 120.500 0.008 0.000 3.014 84 R HA 0.812 5.152 4.340 -0.000 0.000 0.262 84 R C -1.780 174.526 176.300 0.011 0.000 1.066 84 R CA -0.826 55.280 56.100 0.010 0.000 0.939 84 R CB 1.254 31.560 30.300 0.011 0.000 1.372 84 R HN 0.438 nan 8.270 nan 0.000 0.431 85 V N -0.245 119.677 119.914 0.013 0.000 3.178 85 V HA 0.535 4.655 4.120 -0.000 0.000 0.302 85 V C -0.336 175.770 176.094 0.019 0.000 1.262 85 V CA -0.921 61.388 62.300 0.015 0.000 1.030 85 V CB 2.160 33.991 31.823 0.014 0.000 1.074 85 V HN 0.791 nan 8.190 nan 0.000 0.438 86 R N 1.169 121.682 120.500 0.023 0.000 2.520 86 R HA 0.541 4.881 4.340 -0.000 0.000 0.108 86 R C 0.837 177.159 176.300 0.036 0.000 1.329 86 R CA 0.479 56.598 56.100 0.032 0.000 1.130 86 R CB 0.611 30.933 30.300 0.037 0.000 0.965 86 R HN 0.873 nan 8.270 nan 0.000 0.405 87 K N -1.761 118.670 120.400 0.052 0.000 2.803 87 K HA 0.157 4.477 4.320 -0.000 0.000 0.166 87 K C 0.028 176.677 176.600 0.082 0.000 1.975 87 K CA 0.231 56.551 56.287 0.054 0.000 1.390 87 K CB 0.591 33.128 32.500 0.062 0.000 2.217 87 K HN 0.229 nan 8.250 nan 0.000 0.591 88 K N -0.105 120.365 120.400 0.118 0.000 3.529 88 K HA -0.202 4.118 4.320 -0.000 0.000 0.313 88 K C -0.308 176.439 176.600 0.245 0.000 1.316 88 K CA 1.277 57.642 56.287 0.129 0.000 0.988 88 K CB -2.179 30.368 32.500 0.079 0.000 1.252 88 K HN 0.447 nan 8.250 nan 0.000 0.438 89 F N -1.610 118.341 119.950 0.002 0.000 2.937 89 F HA -0.240 4.287 4.527 -0.000 0.000 0.290 89 F C 0.614 176.415 175.800 0.002 0.000 0.802 89 F CA 1.340 59.341 58.000 0.002 0.000 1.336 89 F CB -1.125 37.876 39.000 0.002 0.000 1.438 89 F HN 0.260 nan 8.300 nan 0.000 0.469 90 L N -5.734 115.507 121.223 0.029 0.000 3.488 90 L HA 0.233 4.573 4.340 -0.000 0.000 0.396 90 L C 0.589 177.460 176.870 0.001 0.000 1.003 90 L CA -0.297 54.542 54.840 -0.003 0.000 1.799 90 L CB -0.383 41.698 42.059 0.037 0.000 2.581 90 L HN -0.117 nan 8.230 nan 0.000 0.537 91 E N 1.306 121.519 120.200 0.022 0.000 2.698 91 E HA 0.589 4.939 4.350 -0.000 0.000 0.185 91 E C -1.044 175.566 176.600 0.017 0.000 0.702 91 E CA -0.748 55.662 56.400 0.017 0.000 1.104 91 E CB 0.600 30.314 29.700 0.023 0.000 1.831 91 E HN 0.193 nan 8.360 nan 0.000 0.370 92 N N -1.181 117.530 118.700 0.018 0.000 2.777 92 N HA 0.464 5.204 4.740 -0.000 0.000 0.260 92 N C -1.664 173.856 175.510 0.016 0.000 1.113 92 N CA -0.101 52.960 53.050 0.017 0.000 0.996 92 N CB 1.911 40.405 38.487 0.011 0.000 1.584 92 N HN 0.516 nan 8.380 nan 0.000 0.573 93 G N 1.543 110.353 108.800 0.017 0.000 2.741 93 G HA2 0.401 4.361 3.960 -0.000 0.000 0.293 93 G HA3 0.401 4.361 3.960 -0.000 0.000 0.293 93 G C -0.773 174.134 174.900 0.012 0.000 1.457 93 G CA -0.886 44.222 45.100 0.013 0.000 1.098 93 G HN 0.513 nan 8.290 nan 0.000 0.536 94 K N 1.186 121.591 120.400 0.008 0.000 2.542 94 K HA 0.243 4.563 4.320 -0.000 0.000 0.276 94 K C -0.561 176.043 176.600 0.006 0.000 0.963 94 K CA 0.094 56.385 56.287 0.006 0.000 0.975 94 K CB 0.915 33.415 32.500 0.000 0.000 0.901 94 K HN 0.328 nan 8.250 nan 0.000 0.506 95 K N 2.452 122.856 120.400 0.006 0.000 2.615 95 K HA 0.223 4.543 4.320 -0.000 0.000 0.249 95 K C -0.028 176.575 176.600 0.005 0.000 0.977 95 K CA -0.605 55.685 56.287 0.006 0.000 0.833 95 K CB 1.100 33.605 32.500 0.009 0.000 1.208 95 K HN 0.686 nan 8.250 nan 0.000 0.443 96 I N 0.475 121.047 120.570 0.003 0.000 3.495 96 I HA -0.105 4.065 4.170 -0.000 0.000 0.273 96 I C 0.700 176.820 176.117 0.004 0.000 1.313 96 I CA -0.136 61.165 61.300 0.003 0.000 1.313 96 I CB -0.017 37.984 38.000 0.001 0.000 1.355 96 I HN 0.573 nan 8.210 nan 0.000 0.623 97 R N 2.019 122.522 120.500 0.005 0.000 2.309 97 R HA 0.375 4.715 4.340 -0.000 0.000 0.331 97 R C -0.471 175.832 176.300 0.005 0.000 1.116 97 R CA -0.377 55.726 56.100 0.005 0.000 0.970 97 R CB 0.161 30.464 30.300 0.006 0.000 1.024 97 R HN 0.556 nan 8.270 nan 0.000 0.472 98 V N 3.155 123.072 119.914 0.005 0.000 6.263 98 V HA -0.342 3.778 4.120 -0.000 0.000 0.332 98 V C 0.189 176.285 176.094 0.003 0.000 0.485 98 V CA 1.034 63.337 62.300 0.004 0.000 0.671 98 V CB -3.011 28.814 31.823 0.004 0.000 0.280 98 V HN 1.049 nan 8.190 nan 0.000 1.039 99 C N -1.629 117.673 119.300 0.004 0.000 3.758 99 C HA 0.934 5.394 4.460 -0.000 0.000 0.127 99 C C 0.515 175.507 174.990 0.003 0.000 3.338 99 C CA 0.600 59.620 59.018 0.003 0.000 1.101 99 C CB 0.830 28.572 27.740 0.002 0.000 2.806 99 C HN 2.089 nan 8.230 nan 0.000 0.504 100 A N 0.055 122.877 122.820 0.003 0.000 2.522 100 A HA 0.602 4.922 4.320 -0.000 0.000 0.291 100 A C -0.652 176.933 177.584 0.002 0.000 1.039 100 A CA 0.488 52.526 52.037 0.003 0.000 0.643 100 A CB 0.026 19.028 19.000 0.003 0.000 1.310 100 A HN 0.956 nan 8.150 nan 0.000 0.436 101 K N -1.712 118.690 120.400 0.003 0.000 2.517 101 K HA -0.011 4.309 4.320 -0.000 0.000 0.278 101 K C 0.150 176.750 176.600 -0.001 0.000 1.467 101 K CA 2.112 58.400 56.287 0.002 0.000 0.900 101 K CB -0.829 31.672 32.500 0.002 0.000 0.907 101 K HN 2.738 nan 8.250 nan 0.000 0.949 102 C N 0.000 119.298 119.300 -0.003 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