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 3i9e_1_U DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE CG 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 0.000 176.322 176.300 0.036 0.000 0.893 2 R CA 0.000 56.114 56.100 0.024 0.000 0.921 2 R CB 0.000 30.310 30.300 0.017 0.000 0.687 3 V N 5.716 125.661 119.914 0.053 0.000 3.383 3 V HA -0.352 3.768 4.120 0.000 0.000 0.276 3 V C 1.353 177.499 176.094 0.086 0.000 1.512 3 V CA 1.106 63.461 62.300 0.092 0.000 1.498 3 V CB -0.648 31.228 31.823 0.089 0.000 0.827 3 V HN 0.806 nan 8.190 nan 0.000 0.372 4 K N 3.787 124.262 120.400 0.125 0.000 1.996 4 K HA 0.329 4.649 4.320 0.000 0.000 0.216 4 K C 0.757 177.412 176.600 0.092 0.000 1.022 4 K CA 0.707 57.056 56.287 0.104 0.000 1.007 4 K CB -0.107 32.457 32.500 0.107 0.000 0.946 4 K HN 0.779 nan 8.250 nan 0.000 0.447 5 M N 0.283 119.970 119.600 0.145 0.000 7.082 5 M HA -0.168 4.312 4.480 0.000 0.000 0.157 5 M C -0.506 175.912 176.300 0.197 0.000 0.651 5 M CA 0.505 55.882 55.300 0.130 0.000 1.293 5 M CB -0.600 31.956 32.600 -0.072 0.000 0.572 5 M HN 0.746 nan 8.290 nan 0.000 0.190 6 H N 0.536 119.584 119.070 -0.037 0.000 2.624 6 H HA 0.648 5.204 4.556 0.000 0.000 0.233 6 H C -1.090 174.216 175.328 -0.036 0.000 1.376 6 H CA -0.165 55.871 56.048 -0.020 0.000 1.137 6 H CB -0.201 29.566 29.762 0.008 0.000 1.867 6 H HN 0.741 nan 8.280 nan 0.000 0.547 7 V N -1.573 118.229 119.914 -0.187 0.000 2.818 7 V HA 0.367 4.487 4.120 0.000 0.000 0.283 7 V C -0.634 175.377 176.094 -0.138 0.000 1.366 7 V CA -1.050 61.117 62.300 -0.222 0.000 0.934 7 V CB 1.423 33.041 31.823 -0.342 0.000 1.100 7 V HN 0.222 nan 8.190 nan 0.000 0.447 8 K N 2.022 122.363 120.400 -0.098 0.000 2.209 8 K HA 0.498 4.818 4.320 0.000 0.000 0.238 8 K C 0.574 177.130 176.600 -0.073 0.000 1.028 8 K CA -0.844 55.398 56.287 -0.074 0.000 0.935 8 K CB 1.576 34.045 32.500 -0.052 0.000 1.162 8 K HN 0.743 nan 8.250 nan 0.000 0.485 9 K N 0.466 120.831 120.400 -0.059 0.000 2.555 9 K HA -0.041 4.279 4.320 0.000 0.000 0.193 9 K C 1.018 177.590 176.600 -0.047 0.000 1.032 9 K CA 0.674 56.929 56.287 -0.054 0.000 1.004 9 K CB -0.163 32.310 32.500 -0.045 0.000 0.804 9 K HN 0.767 nan 8.250 nan 0.000 0.496 10 G N -0.320 108.452 108.800 -0.045 0.000 2.781 10 G HA2 -0.022 3.938 3.960 0.000 0.000 0.208 10 G HA3 -0.022 3.938 3.960 0.000 0.000 0.208 10 G C -0.303 174.573 174.900 -0.040 0.000 1.099 10 G CA -0.343 44.734 45.100 -0.038 0.000 0.776 10 G HN 0.269 nan 8.290 nan 0.000 0.532 11 D N 1.008 121.378 120.400 -0.050 0.000 2.383 11 D HA 0.299 4.939 4.640 0.000 0.000 0.233 11 D C 0.141 176.411 176.300 -0.050 0.000 1.233 11 D CA 0.961 54.928 54.000 -0.054 0.000 0.881 11 D CB 0.516 41.269 40.800 -0.078 0.000 1.212 11 D HN -0.042 nan 8.370 nan 0.000 0.467 12 T N 0.229 114.757 114.554 -0.044 0.000 2.792 12 T HA 0.571 4.921 4.350 0.000 0.000 0.280 12 T C -0.413 174.263 174.700 -0.040 0.000 0.990 12 T CA -0.786 61.292 62.100 -0.036 0.000 0.960 12 T CB 0.951 69.805 68.868 -0.024 0.000 0.939 12 T HN 0.289 nan 8.240 nan 0.000 0.439 13 V N 1.932 121.823 119.914 -0.039 0.000 3.130 13 V HA 0.785 4.905 4.120 0.000 0.000 0.310 13 V C -0.983 175.102 176.094 -0.016 0.000 1.158 13 V CA -1.247 61.031 62.300 -0.037 0.000 1.029 13 V CB 2.045 33.832 31.823 -0.061 0.000 1.057 13 V HN 0.846 nan 8.190 nan 0.000 0.436 14 L N 2.133 123.355 121.223 -0.002 0.000 2.325 14 L HA 0.682 5.022 4.340 0.000 0.000 0.278 14 L C -0.485 176.401 176.870 0.027 0.000 1.023 14 L CA -0.823 54.027 54.840 0.016 0.000 0.811 14 L CB 2.035 44.107 42.059 0.022 0.000 1.249 14 L HN 0.689 nan 8.230 nan 0.000 0.431 15 V N 6.268 126.207 119.914 0.042 0.000 2.162 15 V HA 0.115 4.235 4.120 0.000 0.000 0.255 15 V C 1.424 177.560 176.094 0.070 0.000 1.304 15 V CA 0.502 62.839 62.300 0.060 0.000 1.198 15 V CB -0.049 31.825 31.823 0.084 0.000 1.333 15 V HN 1.034 nan 8.190 nan 0.000 0.493 16 A N 3.489 126.346 122.820 0.063 0.000 1.985 16 A HA -0.158 4.162 4.320 0.000 0.000 0.223 16 A C 1.310 178.928 177.584 0.056 0.000 1.189 16 A CA 2.190 54.262 52.037 0.059 0.000 0.658 16 A CB -0.185 18.855 19.000 0.067 0.000 0.820 16 A HN 1.037 nan 8.150 nan 0.000 0.464 17 S N -4.524 111.215 115.700 0.065 0.000 2.570 17 S HA 0.659 5.129 4.470 0.000 0.000 0.270 17 S C -0.179 174.462 174.600 0.068 0.000 1.149 17 S CA 0.392 58.625 58.200 0.054 0.000 0.837 17 S CB 1.127 64.351 63.200 0.040 0.000 1.124 17 S HN 2.309 nan 8.310 nan 0.000 0.465 18 G N 1.266 110.097 108.800 0.052 0.000 2.525 18 G HA2 0.061 4.021 3.960 0.000 0.000 0.685 18 G HA3 0.061 4.021 3.960 0.000 0.000 0.685 18 G C -0.510 174.415 174.900 0.041 0.000 1.290 18 G CA -0.241 44.896 45.100 0.060 0.000 0.915 18 G HN 1.677 nan 8.290 nan 0.000 0.548 19 K N -0.811 119.596 120.400 0.012 0.000 3.233 19 K HA 0.566 4.886 4.320 0.000 0.000 0.283 19 K C 0.032 176.430 176.600 -0.336 0.000 1.209 19 K CA 0.291 56.498 56.287 -0.133 0.000 1.197 19 K CB -0.360 32.036 32.500 -0.173 0.000 1.431 19 K HN 0.666 nan 8.250 nan 0.000 0.326 20 Y N -0.928 119.377 120.300 0.008 0.000 3.075 20 Y HA 0.125 4.675 4.550 0.000 0.000 0.270 20 Y C -0.035 175.871 175.900 0.009 0.000 1.071 20 Y CA -1.035 57.070 58.100 0.008 0.000 1.269 20 Y CB 0.459 38.925 38.460 0.010 0.000 1.291 20 Y HN 0.200 nan 8.280 nan 0.000 0.613 21 K N 0.460 120.916 120.400 0.092 0.000 2.393 21 K HA 0.295 4.615 4.320 0.000 0.000 0.264 21 K C 1.531 178.170 176.600 0.064 0.000 0.979 21 K CA 1.888 58.215 56.287 0.066 0.000 0.893 21 K CB -0.188 32.329 32.500 0.028 0.000 0.967 21 K HN 0.367 nan 8.250 nan 0.000 0.521 22 G N 0.949 109.778 108.800 0.049 0.000 5.260 22 G HA2 -0.384 3.576 3.960 0.000 0.000 0.276 22 G HA3 -0.384 3.576 3.960 0.000 0.000 0.276 22 G C -0.413 174.516 174.900 0.049 0.000 1.357 22 G CA 0.505 45.630 45.100 0.041 0.000 1.008 22 G HN 0.751 nan 8.290 nan 0.000 0.777 23 R N 0.259 120.799 120.500 0.067 0.000 2.448 23 R HA 0.088 4.428 4.340 0.000 0.000 0.272 23 R C 0.002 176.326 176.300 0.040 0.000 0.935 23 R CA 1.109 57.250 56.100 0.068 0.000 1.084 23 R CB -0.354 30.017 30.300 0.118 0.000 0.840 23 R HN 0.748 nan 8.270 nan 0.000 0.432 24 V N 1.835 121.764 119.914 0.025 0.000 2.531 24 V HA 0.701 4.821 4.120 0.000 0.000 0.301 24 V C 0.754 176.847 176.094 -0.002 0.000 1.034 24 V CA -0.298 62.008 62.300 0.009 0.000 0.865 24 V CB 2.095 33.922 31.823 0.007 0.000 0.995 24 V HN 0.963 nan 8.190 nan 0.000 0.424 25 G N 3.020 111.811 108.800 -0.015 0.000 2.866 25 G HA2 0.641 4.601 3.960 0.000 0.000 0.289 25 G HA3 0.641 4.601 3.960 0.000 0.000 0.289 25 G C -1.504 173.376 174.900 -0.033 0.000 1.396 25 G CA -0.858 44.227 45.100 -0.026 0.000 0.848 25 G HN 0.531 nan 8.290 nan 0.000 0.515 26 K N 0.813 121.191 120.400 -0.037 0.000 2.354 26 K HA 0.430 4.750 4.320 0.000 0.000 0.257 26 K C 0.095 176.666 176.600 -0.049 0.000 1.062 26 K CA -0.548 55.715 56.287 -0.040 0.000 0.971 26 K CB 0.972 33.452 32.500 -0.033 0.000 1.305 26 K HN 0.537 nan 8.250 nan 0.000 0.449 27 V N 6.012 125.891 119.914 -0.059 0.000 2.536 27 V HA -0.099 4.021 4.120 0.000 0.000 0.287 27 V C 0.579 176.637 176.094 -0.060 0.000 0.979 27 V CA 0.981 63.240 62.300 -0.068 0.000 1.161 27 V CB -0.221 31.550 31.823 -0.086 0.000 0.915 27 V HN 0.894 nan 8.190 nan 0.000 0.467 28 K N 3.842 124.208 120.400 -0.057 0.000 2.361 28 K HA 0.335 4.655 4.320 0.000 0.000 0.194 28 K C 0.316 176.886 176.600 -0.049 0.000 1.032 28 K CA 0.148 56.406 56.287 -0.048 0.000 1.048 28 K CB 0.645 33.118 32.500 -0.044 0.000 0.842 28 K HN 0.628 nan 8.250 nan 0.000 0.526 29 E N 0.995 121.161 120.200 -0.057 0.000 2.311 29 E HA 0.253 4.603 4.350 0.000 0.000 0.281 29 E C -2.010 174.547 176.600 -0.071 0.000 0.905 29 E CA -0.612 55.754 56.400 -0.056 0.000 0.778 29 E CB 2.201 31.873 29.700 -0.048 0.000 1.240 29 E HN -0.000 nan 8.360 nan 0.000 0.410 30 V N 5.754 125.623 119.914 -0.075 0.000 2.448 30 V HA 0.437 4.557 4.120 0.000 0.000 0.295 30 V C -0.389 175.652 176.094 -0.087 0.000 1.025 30 V CA -0.653 61.588 62.300 -0.099 0.000 0.859 30 V CB 1.456 33.214 31.823 -0.110 0.000 0.988 30 V HN 0.680 nan 8.190 nan 0.000 0.431 31 L N 7.969 129.133 121.223 -0.099 0.000 2.435 31 L HA 0.336 4.676 4.340 0.000 0.000 0.253 31 L C -1.247 175.572 176.870 -0.086 0.000 1.087 31 L CA -1.454 53.342 54.840 -0.073 0.000 0.950 31 L CB 1.401 43.429 42.059 -0.052 0.000 1.304 31 L HN 0.450 nan 8.230 nan 0.000 0.453 32 P HA -0.282 nan 4.420 nan 0.000 0.209 32 P C 1.223 178.521 177.300 -0.002 0.000 1.167 32 P CA 1.781 64.842 63.100 -0.066 0.000 0.941 32 P CB 0.082 31.760 31.700 -0.037 0.000 0.787 33 K N -0.596 119.809 120.400 0.010 0.000 2.163 33 K HA -0.205 4.115 4.320 0.000 0.000 0.210 33 K C 2.021 178.647 176.600 0.045 0.000 1.048 33 K CA 1.611 57.916 56.287 0.029 0.000 0.928 33 K CB -0.603 31.906 32.500 0.015 0.000 0.716 33 K HN 0.069 nan 8.250 nan 0.000 0.459 34 K N -0.481 119.938 120.400 0.031 0.000 2.323 34 K HA -0.004 4.316 4.320 0.000 0.000 0.197 34 K C -0.200 176.451 176.600 0.085 0.000 1.043 34 K CA 0.189 56.502 56.287 0.044 0.000 0.997 34 K CB -0.067 32.443 32.500 0.017 0.000 0.807 34 K HN 0.345 nan 8.250 nan 0.000 0.497 35 Y N -0.350 119.900 120.300 -0.083 0.000 3.457 35 Y HA -0.316 4.234 4.550 -0.000 0.000 0.215 35 Y C -0.804 174.968 175.900 -0.213 0.000 1.435 35 Y CA 0.376 58.385 58.100 -0.152 0.000 1.569 35 Y CB -1.240 37.094 38.460 -0.209 0.000 1.518 35 Y HN 0.093 nan 8.280 nan 0.000 0.580 36 A N 0.273 122.967 122.820 -0.210 0.000 2.520 36 A HA 0.828 5.148 4.320 0.000 0.000 0.298 36 A C -0.676 176.823 177.584 -0.141 0.000 1.051 36 A CA -0.249 51.701 52.037 -0.146 0.000 0.690 36 A CB 1.193 20.172 19.000 -0.035 0.000 1.281 36 A HN 1.024 nan 8.150 nan 0.000 0.402 37 V N 0.118 119.958 119.914 -0.123 0.000 2.975 37 V HA 0.890 5.010 4.120 0.000 0.000 0.318 37 V C -0.005 176.043 176.094 -0.076 0.000 1.077 37 V CA -0.723 61.511 62.300 -0.110 0.000 1.000 37 V CB 1.483 33.230 31.823 -0.126 0.000 1.066 37 V HN 1.273 nan 8.190 nan 0.000 0.452 38 I N 0.583 121.108 120.570 -0.075 0.000 2.499 38 I HA 0.791 4.961 4.170 0.000 0.000 0.288 38 I C -0.550 175.521 176.117 -0.076 0.000 1.048 38 I CA -0.583 60.674 61.300 -0.071 0.000 1.062 38 I CB 1.948 39.911 38.000 -0.061 0.000 1.238 38 I HN 0.446 nan 8.210 nan 0.000 0.426 39 V N 4.529 124.390 119.914 -0.088 0.000 5.271 39 V HA 0.445 4.565 4.120 0.000 0.000 0.171 39 V C 0.875 176.914 176.094 -0.091 0.000 1.167 39 V CA 0.025 62.275 62.300 -0.084 0.000 1.392 39 V CB 0.097 31.871 31.823 -0.082 0.000 2.159 39 V HN 0.839 nan 8.190 nan 0.000 0.354 40 E N -0.021 120.114 120.200 -0.108 0.000 2.702 40 E HA 0.254 4.604 4.350 0.000 0.000 0.225 40 E C 1.056 177.548 176.600 -0.179 0.000 0.942 40 E CA 0.652 56.989 56.400 -0.106 0.000 1.210 40 E CB 0.502 30.166 29.700 -0.061 0.000 1.143 40 E HN 0.554 nan 8.360 nan 0.000 0.544 41 G N 1.724 110.358 108.800 -0.275 0.000 2.781 41 G HA2 -0.017 3.943 3.960 0.000 0.000 0.157 41 G HA3 -0.017 3.943 3.960 0.000 0.000 0.157 41 G C 0.583 174.859 174.900 -1.040 0.000 1.823 41 G CA -0.058 44.664 45.100 -0.630 0.000 0.932 41 G HN 0.053 nan 8.290 nan 0.000 0.398 42 V N 2.032 121.209 119.914 -1.229 0.000 2.960 42 V HA 0.080 4.200 4.120 0.000 0.000 0.282 42 V C -0.041 175.869 176.094 -0.307 0.000 1.420 42 V CA 1.509 63.393 62.300 -0.695 0.000 1.448 42 V CB -0.430 31.249 31.823 -0.240 0.000 0.886 42 V HN 1.057 nan 8.190 nan 0.000 0.522 43 N N 3.447 122.085 118.700 -0.104 0.000 3.521 43 N HA 0.679 5.419 4.740 0.000 0.000 0.228 43 N C -1.195 174.343 175.510 0.046 0.000 1.328 43 N CA -0.823 52.212 53.050 -0.025 0.000 0.907 43 N CB 1.402 39.869 38.487 -0.033 0.000 1.487 43 N HN 0.546 nan 8.380 nan 0.000 0.503 44 I N -0.991 119.605 120.570 0.044 0.000 3.263 44 I HA 0.550 4.720 4.170 0.000 0.000 0.314 44 I C -1.424 174.736 176.117 0.072 0.000 1.269 44 I CA -0.950 60.387 61.300 0.062 0.000 0.942 44 I CB 2.487 40.526 38.000 0.066 0.000 1.305 44 I HN 0.438 nan 8.210 nan 0.000 0.474 45 V N 3.906 123.870 119.914 0.083 0.000 2.149 45 V HA 0.251 4.371 4.120 0.000 0.000 0.245 45 V C 0.286 176.539 176.094 0.265 0.000 1.349 45 V CA -0.540 61.847 62.300 0.145 0.000 1.289 45 V CB -1.497 30.337 31.823 0.019 0.000 1.401 45 V HN 0.472 nan 8.190 nan 0.000 0.501 46 K N 3.398 123.913 120.400 0.192 0.000 2.412 46 K HA 0.183 4.503 4.320 0.000 0.000 0.284 46 K C 0.280 176.955 176.600 0.126 0.000 1.046 46 K CA -0.131 56.235 56.287 0.133 0.000 0.999 46 K CB 0.666 33.207 32.500 0.069 0.000 0.941 46 K HN 0.521 nan 8.250 nan 0.000 0.474 47 K N 2.430 122.845 120.400 0.026 0.000 2.165 47 K HA -0.003 4.317 4.320 0.000 0.000 0.270 47 K C 0.707 177.144 176.600 -0.271 0.000 1.091 47 K CA -0.205 55.886 56.287 -0.327 0.000 1.019 47 K CB 0.333 32.668 32.500 -0.276 0.000 1.101 47 K HN 0.623 nan 8.250 nan 0.000 0.397 48 A N 3.707 126.366 122.820 -0.267 0.000 2.208 48 A HA -0.086 4.234 4.320 0.000 0.000 0.202 48 A C 1.694 179.198 177.584 -0.135 0.000 1.327 48 A CA 0.391 52.348 52.037 -0.133 0.000 0.930 48 A CB -0.960 18.001 19.000 -0.065 0.000 0.757 48 A HN 0.600 nan 8.150 nan 0.000 0.507 49 V N 0.186 119.990 119.914 -0.184 0.000 2.409 49 V HA -0.446 3.674 4.120 0.000 0.000 0.227 49 V C 1.585 177.634 176.094 -0.076 0.000 0.987 49 V CA 2.183 64.405 62.300 -0.131 0.000 1.105 49 V CB -1.083 30.687 31.823 -0.089 0.000 0.884 49 V HN 0.830 nan 8.190 nan 0.000 0.502 50 R N 0.201 120.675 120.500 -0.043 0.000 1.232 50 R HA -0.162 4.178 4.340 0.000 0.000 0.171 50 R C 1.010 177.303 176.300 -0.012 0.000 0.466 50 R CA 1.017 57.107 56.100 -0.018 0.000 0.275 50 R CB -1.996 28.309 30.300 0.009 0.000 1.664 50 R HN 0.665 nan 8.270 nan 0.000 0.583 51 V N 0.702 120.602 119.914 -0.024 0.000 2.216 51 V HA -0.311 3.809 4.120 0.000 0.000 0.242 51 V C 2.190 178.275 176.094 -0.015 0.000 1.042 51 V CA 2.526 64.817 62.300 -0.016 0.000 0.991 51 V CB -0.416 31.394 31.823 -0.022 0.000 0.633 51 V HN 0.760 nan 8.190 nan 0.000 0.449 52 S N 1.212 116.899 115.700 -0.021 0.000 2.378 52 S HA -0.126 4.344 4.470 0.000 0.000 0.229 52 S C -0.429 174.146 174.600 -0.042 0.000 1.052 52 S CA 1.205 59.389 58.200 -0.027 0.000 1.084 52 S CB -2.627 60.557 63.200 -0.026 0.000 0.950 52 S HN 0.655 nan 8.310 nan 0.000 0.440 53 P HA 0.087 nan 4.420 nan 0.000 0.278 53 P C 0.043 177.259 177.300 -0.140 0.000 1.268 53 P CA -0.140 62.913 63.100 -0.079 0.000 0.813 53 P CB 0.229 31.894 31.700 -0.058 0.000 1.180 54 K N 0.031 120.278 120.400 -0.255 0.000 2.527 54 K HA -0.048 4.272 4.320 0.000 0.000 0.278 54 K C -0.051 176.236 176.600 -0.522 0.000 0.981 54 K CA 0.708 56.651 56.287 -0.573 0.000 1.009 54 K CB -0.818 31.130 32.500 -0.921 0.000 0.895 54 K HN 0.544 nan 8.250 nan 0.000 0.493 55 Y N -1.758 118.539 120.300 -0.005 0.000 3.059 55 Y HA -0.223 4.327 4.550 0.000 0.000 0.171 55 Y C -1.514 174.382 175.900 -0.007 0.000 1.717 55 Y CA -0.657 57.441 58.100 -0.004 0.000 1.069 55 Y CB -1.917 36.542 38.460 -0.003 0.000 1.470 55 Y HN 0.570 nan 8.280 nan 0.000 0.414 56 P HA -0.115 nan 4.420 nan 0.000 0.302 56 P C 0.674 178.000 177.300 0.042 0.000 1.301 56 P CA 1.167 64.284 63.100 0.028 0.000 0.770 56 P CB 0.444 32.149 31.700 0.008 0.000 1.458 57 Q N -1.313 118.502 119.800 0.024 0.000 2.697 57 Q HA -0.303 4.037 4.340 0.000 0.000 0.465 57 Q C 1.152 177.168 176.000 0.026 0.000 0.574 57 Q CA 2.046 57.864 55.803 0.024 0.000 1.019 57 Q CB -3.156 25.602 28.738 0.032 0.000 1.623 57 Q HN 0.857 nan 8.270 nan 0.000 1.105 58 G N 1.143 109.971 108.800 0.046 0.000 2.741 58 G HA2 0.024 3.984 3.960 0.000 0.000 0.344 58 G HA3 0.024 3.984 3.960 0.000 0.000 0.344 58 G C 0.826 175.736 174.900 0.016 0.000 0.107 58 G CA 0.763 45.894 45.100 0.053 0.000 1.228 58 G HN 1.056 nan 8.290 nan 0.000 0.544 59 G N 2.146 110.980 108.800 0.057 0.000 2.417 59 G HA2 0.369 4.329 3.960 0.000 0.000 0.212 59 G HA3 0.369 4.329 3.960 0.000 0.000 0.212 59 G C 0.523 175.209 174.900 -0.356 0.000 1.187 59 G CA 0.584 45.643 45.100 -0.068 0.000 0.804 59 G HN 0.577 nan 8.290 nan 0.000 0.534 60 F N -1.612 118.346 119.950 0.014 0.000 2.782 60 F HA 0.776 5.303 4.527 0.000 0.000 0.366 60 F C -0.334 175.468 175.800 0.004 0.000 1.171 60 F CA -1.127 56.880 58.000 0.011 0.000 1.064 60 F CB 1.574 40.579 39.000 0.009 0.000 1.449 60 F HN -0.137 nan 8.300 nan 0.000 0.520 61 I N -0.556 120.142 120.570 0.212 0.000 3.354 61 I HA 0.265 4.434 4.170 0.000 0.000 0.316 61 I C 0.058 176.233 176.117 0.097 0.000 1.182 61 I CA -0.383 60.977 61.300 0.100 0.000 0.942 61 I CB 2.294 40.322 38.000 0.045 0.000 1.299 61 I HN 0.652 nan 8.210 nan 0.000 0.473 62 E N 0.243 120.472 120.200 0.047 0.000 2.280 62 E HA 0.182 4.532 4.350 0.000 0.000 0.197 62 E C -0.521 176.093 176.600 0.023 0.000 0.913 62 E CA -0.309 56.113 56.400 0.037 0.000 0.995 62 E CB 0.252 29.963 29.700 0.018 0.000 0.991 62 E HN 0.345 nan 8.360 nan 0.000 0.484 63 K N 2.667 123.070 120.400 0.004 0.000 6.252 63 K HA -0.211 4.109 4.320 0.000 0.000 0.630 63 K C -1.255 175.336 176.600 -0.016 0.000 2.448 63 K CA 0.664 56.946 56.287 -0.008 0.000 1.821 63 K CB -0.244 32.254 32.500 -0.003 0.000 1.885 63 K HN 0.150 nan 8.250 nan 0.000 0.271 64 E N 2.624 122.803 120.200 -0.035 0.000 2.180 64 E HA 0.371 4.721 4.350 0.000 0.000 0.283 64 E C -0.097 176.474 176.600 -0.049 0.000 1.061 64 E CA -0.143 56.222 56.400 -0.059 0.000 0.861 64 E CB 0.856 30.509 29.700 -0.077 0.000 1.056 64 E HN 0.570 nan 8.360 nan 0.000 0.407 65 A N 5.299 128.091 122.820 -0.046 0.000 2.363 65 A HA 0.353 4.673 4.320 0.000 0.000 0.270 65 A C -2.129 175.436 177.584 -0.032 0.000 1.121 65 A CA -1.441 50.581 52.037 -0.025 0.000 0.800 65 A CB 0.005 19.004 19.000 -0.002 0.000 1.052 65 A HN 0.379 nan 8.150 nan 0.000 0.493 66 P HA 0.195 nan 4.420 nan 0.000 0.267 66 P C -0.897 176.405 177.300 0.003 0.000 1.195 66 P CA 0.190 63.281 63.100 -0.015 0.000 0.773 66 P CB 0.281 31.978 31.700 -0.005 0.000 0.837 67 L N 1.821 123.048 121.223 0.006 0.000 2.431 67 L HA 0.293 4.633 4.340 0.000 0.000 0.266 67 L C -0.229 176.698 176.870 0.094 0.000 0.978 67 L CA -0.730 54.140 54.840 0.050 0.000 0.822 67 L CB 1.207 43.278 42.059 0.020 0.000 1.310 67 L HN 0.449 nan 8.230 nan 0.000 0.409 68 H N 3.630 122.741 119.070 0.069 0.000 3.187 68 H HA -0.002 4.554 4.556 -0.000 0.000 0.286 68 H C 1.003 176.419 175.328 0.145 0.000 0.944 68 H CA 0.796 56.924 56.048 0.133 0.000 1.429 68 H CB 1.070 30.913 29.762 0.134 0.000 1.483 68 H HN 0.835 nan 8.280 nan 0.000 0.555 69 A N 3.949 126.756 122.820 -0.022 0.000 2.255 69 A HA -0.180 4.140 4.320 0.000 0.000 0.218 69 A C 2.384 180.164 177.584 0.327 0.000 1.175 69 A CA 1.687 53.717 52.037 -0.012 0.000 0.682 69 A CB -0.268 18.407 19.000 -0.541 0.000 0.784 69 A HN 0.651 nan 8.150 nan 0.000 0.482 70 S N -1.479 114.569 115.700 0.580 0.000 2.503 70 S HA 0.041 4.511 4.470 0.000 0.000 0.215 70 S C 1.751 176.538 174.600 0.312 0.000 1.003 70 S CA 0.321 58.811 58.200 0.484 0.000 0.910 70 S CB -0.164 63.332 63.200 0.494 0.000 0.790 70 S HN 0.432 nan 8.310 nan 0.000 0.514 71 K N 1.579 122.157 120.400 0.297 0.000 2.283 71 K HA 0.076 4.396 4.320 0.000 0.000 0.202 71 K C 0.891 177.569 176.600 0.129 0.000 1.048 71 K CA 0.566 56.956 56.287 0.172 0.000 0.948 71 K CB -0.229 32.365 32.500 0.157 0.000 0.742 71 K HN 0.534 nan 8.250 nan 0.000 0.458 72 V N -1.546 118.445 119.914 0.128 0.000 2.864 72 V HA 0.602 4.722 4.120 0.000 0.000 0.314 72 V C -0.798 175.339 176.094 0.072 0.000 1.073 72 V CA -1.136 61.204 62.300 0.067 0.000 0.956 72 V CB 2.370 34.195 31.823 0.003 0.000 1.023 72 V HN 0.043 nan 8.190 nan 0.000 0.435 73 R N 3.157 123.679 120.500 0.036 0.000 2.686 73 R HA 0.602 4.942 4.340 0.000 0.000 0.283 73 R C -2.984 173.303 176.300 -0.021 0.000 0.978 73 R CA -1.856 54.267 56.100 0.038 0.000 0.897 73 R CB 2.603 32.952 30.300 0.082 0.000 1.192 73 R HN 0.621 nan 8.270 nan 0.000 0.457 74 P HA 0.188 nan 4.420 nan 0.000 0.279 74 P C -0.708 176.587 177.300 -0.008 0.000 1.239 74 P CA -0.269 62.803 63.100 -0.047 0.000 0.789 74 P CB 1.274 32.935 31.700 -0.065 0.000 0.933 75 I N 2.437 123.000 120.570 -0.011 0.000 2.910 75 I HA 0.624 4.794 4.170 0.000 0.000 0.310 75 I C -1.593 174.522 176.117 -0.002 0.000 1.043 75 I CA -1.101 60.198 61.300 -0.001 0.000 1.053 75 I CB 2.070 40.070 38.000 -0.000 0.000 1.242 75 I HN 0.472 nan 8.210 nan 0.000 0.452 76 C N 5.580 124.882 119.300 0.002 0.000 3.146 76 C HA 0.404 4.864 4.460 0.000 0.000 0.405 76 C C -2.589 172.403 174.990 0.003 0.000 1.012 76 C CA -0.286 58.733 59.018 0.001 0.000 1.217 76 C CB 1.228 28.969 27.740 0.002 0.000 1.599 76 C HN 0.816 nan 8.230 nan 0.000 0.567 77 P HA -0.112 nan 4.420 nan 0.000 0.015 77 P C 0.137 177.440 177.300 0.005 0.000 0.556 77 P CA 2.232 65.334 63.100 0.003 0.000 1.034 77 P CB -0.522 31.180 31.700 0.003 0.000 1.905 78 A N -2.321 120.502 122.820 0.005 0.000 3.880 78 A HA 0.262 4.582 4.320 0.000 0.000 0.109 78 A C -0.460 177.129 177.584 0.008 0.000 1.279 78 A CA 0.113 52.154 52.037 0.007 0.000 1.275 78 A CB -0.491 18.514 19.000 0.008 0.000 1.210 78 A HN 0.466 nan 8.150 nan 0.000 0.569 79 C N 0.889 120.195 119.300 0.010 0.000 2.505 79 C HA 0.784 5.244 4.460 0.000 0.000 0.358 79 C C 1.222 176.221 174.990 0.015 0.000 1.226 79 C CA 0.305 59.331 59.018 0.012 0.000 1.900 79 C CB 0.739 28.488 27.740 0.014 0.000 2.306 79 C HN 2.309 nan 8.230 nan 0.000 0.512 80 G N 2.755 111.565 108.800 0.018 0.000 2.265 80 G HA2 0.366 4.326 3.960 0.000 0.000 0.240 80 G HA3 0.366 4.326 3.960 0.000 0.000 0.240 80 G C -0.638 174.280 174.900 0.030 0.000 1.270 80 G CA 0.193 45.307 45.100 0.024 0.000 0.901 80 G HN 0.912 nan 8.290 nan 0.000 0.507 81 K N 2.919 123.339 120.400 0.033 0.000 2.435 81 K HA 0.402 4.722 4.320 0.000 0.000 0.251 81 K C -2.374 174.255 176.600 0.048 0.000 0.954 81 K CA -1.669 54.638 56.287 0.034 0.000 0.820 81 K CB 2.346 34.860 32.500 0.024 0.000 1.292 81 K HN 0.250 nan 8.250 nan 0.000 0.436 82 P HA 0.010 nan 4.420 nan 0.000 0.271 82 P C -0.815 176.517 177.300 0.053 0.000 1.238 82 P CA -0.121 63.011 63.100 0.054 0.000 0.794 82 P CB 0.435 32.154 31.700 0.032 0.000 0.959 83 T N 1.001 115.591 114.554 0.061 0.000 2.902 83 T HA 0.555 4.905 4.350 0.000 0.000 0.283 83 T C -0.198 174.520 174.700 0.030 0.000 1.009 83 T CA -0.576 61.556 62.100 0.052 0.000 1.051 83 T CB 1.029 69.944 68.868 0.077 0.000 0.999 83 T HN 0.326 nan 8.240 nan 0.000 0.474 84 R N 1.340 121.851 120.500 0.020 0.000 2.673 84 R HA 0.662 5.002 4.340 0.000 0.000 0.281 84 R C -1.200 175.102 176.300 0.003 0.000 0.991 84 R CA -0.772 55.333 56.100 0.009 0.000 0.896 84 R CB 1.423 31.726 30.300 0.005 0.000 1.201 84 R HN 0.578 nan 8.270 nan 0.000 0.457 85 V N 1.257 121.170 119.914 -0.003 0.000 2.532 85 V HA 0.720 4.840 4.120 0.000 0.000 0.295 85 V C -0.559 175.521 176.094 -0.024 0.000 1.041 85 V CA -0.924 61.369 62.300 -0.011 0.000 0.926 85 V CB 1.531 33.347 31.823 -0.010 0.000 0.992 85 V HN 0.685 nan 8.190 nan 0.000 0.457 86 R N 2.321 122.800 120.500 -0.035 0.000 2.480 86 R HA 0.573 4.913 4.340 0.000 0.000 0.306 86 R C -0.726 175.523 176.300 -0.084 0.000 0.958 86 R CA -0.720 55.348 56.100 -0.053 0.000 0.861 86 R CB 1.573 31.843 30.300 -0.049 0.000 1.171 86 R HN 0.873 nan 8.270 nan 0.000 0.445 87 K N 2.578 122.915 120.400 -0.105 0.000 2.297 87 K HA 0.276 4.596 4.320 0.000 0.000 0.286 87 K C -0.394 176.041 176.600 -0.275 0.000 1.053 87 K CA -0.166 56.033 56.287 -0.147 0.000 0.940 87 K CB 0.583 33.013 32.500 -0.116 0.000 1.019 87 K HN 0.235 nan 8.250 nan 0.000 0.475 88 K N 2.715 122.922 120.400 -0.322 0.000 2.288 88 K HA 0.298 4.618 4.320 0.000 0.000 0.234 88 K C 0.457 176.697 176.600 -0.601 0.000 1.037 88 K CA -0.485 55.435 56.287 -0.611 0.000 0.914 88 K CB 0.290 32.595 32.500 -0.325 0.000 1.197 88 K HN 0.481 nan 8.250 nan 0.000 0.471 89 F N 0.742 120.693 119.950 0.002 0.000 2.804 89 F HA 0.017 4.544 4.527 -0.000 0.000 0.303 89 F C 1.002 176.803 175.800 0.002 0.000 1.154 89 F CA -0.004 57.997 58.000 0.002 0.000 1.401 89 F CB -0.154 38.847 39.000 0.002 0.000 1.106 89 F HN 0.012 nan 8.300 nan 0.000 0.568 90 L N -1.760 119.498 121.223 0.059 0.000 2.874 90 L HA 0.400 4.740 4.340 0.000 0.000 0.221 90 L C 1.411 178.276 176.870 -0.007 0.000 1.633 90 L CA -0.231 54.639 54.840 0.049 0.000 2.616 90 L CB -1.116 40.987 42.059 0.072 0.000 2.435 90 L HN -0.180 nan 8.230 nan 0.000 0.769 91 E N 1.343 121.536 120.200 -0.012 0.000 3.381 91 E HA 0.144 4.494 4.350 0.000 0.000 0.509 91 E C -0.587 175.980 176.600 -0.055 0.000 0.319 91 E CA 0.441 56.826 56.400 -0.025 0.000 3.013 91 E CB 0.221 29.914 29.700 -0.013 0.000 2.197 91 E HN 0.756 nan 8.360 nan 0.000 0.410 92 N N -1.643 117.028 118.700 -0.049 0.000 4.455 92 N HA 0.294 5.034 4.740 0.000 0.000 0.204 92 N C -0.957 174.530 175.510 -0.037 0.000 1.182 92 N CA -0.105 52.908 53.050 -0.061 0.000 0.916 92 N CB 0.337 38.788 38.487 -0.061 0.000 1.543 92 N HN 0.424 nan 8.380 nan 0.000 0.536 93 G N -0.036 108.743 108.800 -0.035 0.000 2.454 93 G HA2 0.621 4.581 3.960 0.000 0.000 0.329 93 G HA3 0.621 4.581 3.960 0.000 0.000 0.329 93 G C -1.033 173.858 174.900 -0.015 0.000 1.177 93 G CA -0.853 44.235 45.100 -0.020 0.000 0.951 93 G HN 0.534 nan 8.290 nan 0.000 0.485 94 K N 1.102 121.497 120.400 -0.007 0.000 2.267 94 K HA 0.325 4.645 4.320 0.000 0.000 0.282 94 K C -0.844 175.757 176.600 0.000 0.000 1.078 94 K CA -0.402 55.885 56.287 0.000 0.000 0.903 94 K CB 1.075 33.579 32.500 0.005 0.000 1.111 94 K HN 0.305 nan 8.250 nan 0.000 0.475 95 K N 3.084 123.485 120.400 0.002 0.000 2.397 95 K HA 0.345 4.665 4.320 0.000 0.000 0.253 95 K C 0.459 177.063 176.600 0.007 0.000 0.932 95 K CA -0.769 55.520 56.287 0.002 0.000 0.795 95 K CB 0.833 33.332 32.500 -0.001 0.000 1.159 95 K HN 0.473 nan 8.250 nan 0.000 0.424 96 I N -0.811 119.764 120.570 0.009 0.000 3.478 96 I HA -0.016 4.154 4.170 0.000 0.000 0.206 96 I C 1.019 177.142 176.117 0.011 0.000 1.374 96 I CA -0.232 61.075 61.300 0.013 0.000 0.959 96 I CB 0.472 38.479 38.000 0.012 0.000 1.603 96 I HN 0.678 nan 8.210 nan 0.000 0.910 97 R N 1.566 122.073 120.500 0.013 0.000 2.568 97 R HA 0.250 4.590 4.340 0.000 0.000 0.288 97 R C 0.026 176.330 176.300 0.008 0.000 1.077 97 R CA 0.171 56.277 56.100 0.010 0.000 1.102 97 R CB -0.433 29.874 30.300 0.011 0.000 1.278 97 R HN 0.681 nan 8.270 nan 0.000 0.560 98 V N -0.534 119.385 119.914 0.008 0.000 3.451 98 V HA 0.255 4.375 4.120 0.000 0.000 0.288 98 V C 0.160 176.257 176.094 0.006 0.000 1.502 98 V CA 0.820 63.124 62.300 0.007 0.000 1.026 98 V CB 0.246 32.073 31.823 0.007 0.000 0.840 98 V HN 0.707 nan 8.190 nan 0.000 0.437 99 C N -1.182 118.122 119.300 0.006 0.000 3.297 99 C HA 0.717 5.177 4.460 0.000 0.000 0.302 99 C C -0.163 174.829 174.990 0.004 0.000 1.774 99 C CA -0.313 58.708 59.018 0.005 0.000 1.075 99 C CB 0.697 28.440 27.740 0.006 0.000 1.993 99 C HN 0.868 nan 8.230 nan 0.000 0.385 100 A N 1.524 124.346 122.820 0.004 0.000 2.301 100 A HA 0.707 5.027 4.320 0.000 0.000 0.312 100 A C -0.371 177.214 177.584 0.002 0.000 1.182 100 A CA -0.203 51.835 52.037 0.002 0.000 0.826 100 A CB 0.468 19.470 19.000 0.003 0.000 1.134 100 A HN 0.874 nan 8.150 nan 0.000 0.501 101 K N 2.521 122.921 120.400 0.000 0.000 2.234 101 K HA 0.489 4.809 4.320 0.000 0.000 0.277 101 K C 0.264 176.862 176.600 -0.003 0.000 1.038 101 K CA 0.249 56.535 56.287 -0.001 0.000 0.888 101 K CB 0.091 32.591 32.500 -0.000 0.000 1.091 101 K HN 1.478 nan 8.250 nan 0.000 0.467 102 C N 0.347 119.644 119.300 -0.004 0.000 0.168 102 C HA -0.086 4.374 4.460 0.000 0.000 0.017 102 C C 0.560 175.549 174.990 -0.003 0.000 0.171 102 C CA -0.467 58.547 59.018 -0.005 0.000 0.499 102 C CB -1.817 25.918 27.740 -0.010 0.000 3.212 102 C HN 1.085 nan 8.230 nan 0.000 1.118 103 G N 0.000 108.798 108.800 -0.003 0.000 5.446 103 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 103 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 103 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925