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 2xg2_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 0.000 176.289 176.300 -0.018 0.000 0.893 2 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 2 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 3 V N 1.735 121.640 119.914 -0.015 0.000 4.112 3 V HA -0.364 3.756 4.120 -0.000 0.000 0.233 3 V C 0.961 177.030 176.094 -0.042 0.000 0.458 3 V CA 2.385 64.671 62.300 -0.024 0.000 0.909 3 V CB -1.399 30.407 31.823 -0.027 0.000 0.963 3 V HN 0.751 nan 8.190 nan 0.000 1.260 4 K N -2.233 118.144 120.400 -0.039 0.000 2.529 4 K HA 0.445 4.765 4.320 -0.000 0.000 0.215 4 K C 0.236 176.785 176.600 -0.087 0.000 1.286 4 K CA 0.115 56.361 56.287 -0.067 0.000 0.997 4 K CB 0.370 32.834 32.500 -0.060 0.000 1.063 4 K HN 0.429 nan 8.250 nan 0.000 0.590 5 M N 2.433 122.019 119.600 -0.024 0.000 2.242 5 M HA 0.245 4.725 4.480 -0.000 0.000 0.344 5 M C -0.112 176.278 176.300 0.149 0.000 1.140 5 M CA -0.080 55.238 55.300 0.029 0.000 1.160 5 M CB 0.518 33.152 32.600 0.057 0.000 1.491 5 M HN 0.421 nan 8.290 nan 0.000 0.459 6 H N -1.869 117.250 119.070 0.082 0.000 3.008 6 H HA 0.357 4.913 4.556 -0.000 0.000 0.354 6 H C 0.403 175.734 175.328 0.006 0.000 1.252 6 H CA -1.440 54.655 56.048 0.078 0.000 1.117 6 H CB 0.715 30.543 29.762 0.110 0.000 1.857 6 H HN 0.370 nan 8.280 nan 0.000 0.547 7 V N -0.893 119.047 119.914 0.044 0.000 2.481 7 V HA -0.308 3.812 4.120 -0.000 0.000 0.263 7 V C 0.281 176.300 176.094 -0.126 0.000 1.108 7 V CA 1.954 64.220 62.300 -0.057 0.000 1.113 7 V CB -1.443 30.345 31.823 -0.058 0.000 0.684 7 V HN 0.556 nan 8.190 nan 0.000 0.467 8 K N -1.295 118.953 120.400 -0.253 0.000 2.349 8 K HA 0.746 5.066 4.320 -0.000 0.000 0.243 8 K C -0.125 176.389 176.600 -0.142 0.000 1.058 8 K CA -0.781 55.393 56.287 -0.189 0.000 0.871 8 K CB 1.910 34.279 32.500 -0.217 0.000 1.337 8 K HN 0.127 nan 8.250 nan 0.000 0.469 9 K N -1.041 119.302 120.400 -0.095 0.000 1.757 9 K HA 0.468 4.788 4.320 -0.000 0.000 0.294 9 K C 0.002 176.569 176.600 -0.054 0.000 0.907 9 K CA -0.810 55.443 56.287 -0.056 0.000 0.665 9 K CB 0.303 32.785 32.500 -0.030 0.000 3.156 9 K HN 0.575 nan 8.250 nan 0.000 1.117 10 G N 2.129 110.908 108.800 -0.035 0.000 4.464 10 G HA2 0.217 4.177 3.960 -0.000 0.000 0.297 10 G HA3 0.217 4.177 3.960 -0.000 0.000 0.297 10 G C -0.807 174.075 174.900 -0.030 0.000 1.342 10 G CA -0.115 44.966 45.100 -0.033 0.000 1.335 10 G HN 0.511 nan 8.290 nan 0.000 0.609 11 D N -0.823 119.555 120.400 -0.036 0.000 2.697 11 D HA 0.558 5.198 4.640 -0.000 0.000 0.214 11 D C -0.106 176.175 176.300 -0.032 0.000 1.252 11 D CA -0.424 53.557 54.000 -0.030 0.000 1.090 11 D CB 0.447 41.230 40.800 -0.028 0.000 1.203 11 D HN -0.119 nan 8.370 nan 0.000 0.626 12 T N -0.429 114.108 114.554 -0.028 0.000 2.829 12 T HA 0.634 4.984 4.350 -0.000 0.000 0.280 12 T C -1.090 173.593 174.700 -0.029 0.000 0.999 12 T CA -0.651 61.433 62.100 -0.026 0.000 0.983 12 T CB 1.539 70.397 68.868 -0.017 0.000 0.968 12 T HN 0.374 nan 8.240 nan 0.000 0.446 13 V N 3.390 123.286 119.914 -0.029 0.000 3.147 13 V HA 0.737 4.857 4.120 -0.000 0.000 0.306 13 V C -1.480 174.602 176.094 -0.019 0.000 1.209 13 V CA -0.974 61.308 62.300 -0.030 0.000 1.023 13 V CB 2.296 34.089 31.823 -0.049 0.000 1.059 13 V HN 0.781 nan 8.190 nan 0.000 0.435 14 L N 4.688 125.904 121.223 -0.013 0.000 2.439 14 L HA 0.731 5.071 4.340 -0.000 0.000 0.259 14 L C -0.565 176.307 176.870 0.003 0.000 1.129 14 L CA 0.225 55.065 54.840 0.000 0.000 0.803 14 L CB 1.827 43.888 42.059 0.004 0.000 1.161 14 L HN 0.470 nan 8.230 nan 0.000 0.462 15 V N 4.489 124.415 119.914 0.021 0.000 2.276 15 V HA 0.400 4.520 4.120 -0.000 0.000 0.268 15 V C 0.822 176.943 176.094 0.045 0.000 1.032 15 V CA 0.069 62.388 62.300 0.033 0.000 0.810 15 V CB 0.543 32.400 31.823 0.056 0.000 1.060 15 V HN 0.961 nan 8.190 nan 0.000 0.446 16 A N 2.972 125.813 122.820 0.034 0.000 2.276 16 A HA 0.159 4.478 4.320 -0.000 0.000 0.212 16 A C 1.878 179.488 177.584 0.043 0.000 1.230 16 A CA 0.727 52.785 52.037 0.035 0.000 0.844 16 A CB -0.244 18.772 19.000 0.026 0.000 0.860 16 A HN 0.875 nan 8.150 nan 0.000 0.486 17 S N -0.283 115.451 115.700 0.057 0.000 2.962 17 S HA 0.223 4.693 4.470 -0.000 0.000 0.273 17 S C 1.382 176.022 174.600 0.067 0.000 1.526 17 S CA 0.938 59.179 58.200 0.068 0.000 1.825 17 S CB -0.756 62.498 63.200 0.090 0.000 0.517 17 S HN 0.744 nan 8.310 nan 0.000 0.345 18 G N -0.066 108.790 108.800 0.094 0.000 2.474 18 G HA2 0.231 4.191 3.960 -0.000 0.000 0.205 18 G HA3 0.231 4.191 3.960 -0.000 0.000 0.205 18 G C 0.868 175.819 174.900 0.085 0.000 1.934 18 G CA 0.060 45.206 45.100 0.076 0.000 0.713 18 G HN 0.607 nan 8.290 nan 0.000 0.773 19 K N -0.336 120.142 120.400 0.131 0.000 2.519 19 K HA -0.011 4.309 4.320 -0.000 0.000 0.196 19 K C 0.094 176.587 176.600 -0.178 0.000 1.041 19 K CA 0.730 57.033 56.287 0.027 0.000 0.954 19 K CB -0.108 32.454 32.500 0.103 0.000 0.774 19 K HN 0.442 nan 8.250 nan 0.000 0.480 20 Y N 0.128 120.431 120.300 0.005 0.000 2.721 20 Y HA 0.214 4.764 4.550 -0.000 0.000 0.251 20 Y C -0.427 175.475 175.900 0.003 0.000 1.136 20 Y CA -1.146 56.956 58.100 0.004 0.000 1.142 20 Y CB 0.378 38.840 38.460 0.004 0.000 1.212 20 Y HN -0.219 nan 8.280 nan 0.000 0.565 21 K N 1.679 122.129 120.400 0.083 0.000 2.477 21 K HA 0.225 4.545 4.320 -0.000 0.000 0.275 21 K C 0.720 177.347 176.600 0.045 0.000 1.054 21 K CA 1.371 57.690 56.287 0.054 0.000 1.135 21 K CB -0.448 32.066 32.500 0.023 0.000 0.854 21 K HN 0.597 nan 8.250 nan 0.000 0.484 22 G N 4.299 113.128 108.800 0.047 0.000 2.675 22 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.196 22 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.196 22 G C 0.032 174.961 174.900 0.049 0.000 0.679 22 G CA -0.027 45.095 45.100 0.037 0.000 0.886 22 G HN 0.607 nan 8.290 nan 0.000 0.320 23 R N 0.744 121.277 120.500 0.054 0.000 2.471 23 R HA 0.153 4.492 4.340 -0.000 0.000 0.326 23 R C 0.974 177.300 176.300 0.043 0.000 0.875 23 R CA 0.332 56.472 56.100 0.066 0.000 1.102 23 R CB 0.131 30.510 30.300 0.132 0.000 1.749 23 R HN 1.228 nan 8.270 nan 0.000 0.487 24 V N 1.223 121.153 119.914 0.026 0.000 4.207 24 V HA -0.180 3.940 4.120 -0.000 0.000 0.498 24 V C 0.633 176.732 176.094 0.008 0.000 0.914 24 V CA 1.500 63.807 62.300 0.011 0.000 1.956 24 V CB -0.728 31.100 31.823 0.008 0.000 2.233 24 V HN 0.465 nan 8.190 nan 0.000 0.505 25 G N 3.752 112.549 108.800 -0.004 0.000 2.696 25 G HA2 0.579 4.539 3.960 -0.000 0.000 0.295 25 G HA3 0.579 4.539 3.960 -0.000 0.000 0.295 25 G C -0.709 174.180 174.900 -0.019 0.000 1.398 25 G CA -0.645 44.449 45.100 -0.010 0.000 0.920 25 G HN 0.766 nan 8.290 nan 0.000 0.492 26 K N -0.205 120.184 120.400 -0.019 0.000 2.916 26 K HA 0.404 4.724 4.320 -0.000 0.000 0.320 26 K C 0.979 177.560 176.600 -0.031 0.000 1.032 26 K CA -0.433 55.841 56.287 -0.022 0.000 1.074 26 K CB 0.086 32.575 32.500 -0.017 0.000 1.192 26 K HN 0.287 nan 8.250 nan 0.000 0.468 27 V N 1.230 121.125 119.914 -0.031 0.000 3.086 27 V HA -0.211 3.909 4.120 -0.000 0.000 0.273 27 V C 0.480 176.546 176.094 -0.046 0.000 1.480 27 V CA 1.224 63.501 62.300 -0.037 0.000 1.481 27 V CB -0.132 31.673 31.823 -0.030 0.000 0.944 27 V HN 0.750 nan 8.190 nan 0.000 0.532 28 K N 0.258 120.624 120.400 -0.057 0.000 2.483 28 K HA 0.314 4.634 4.320 -0.000 0.000 0.206 28 K C -0.210 176.351 176.600 -0.064 0.000 1.086 28 K CA -0.380 55.866 56.287 -0.069 0.000 1.052 28 K CB 0.413 32.858 32.500 -0.093 0.000 0.904 28 K HN 0.681 nan 8.250 nan 0.000 0.557 29 E N 0.814 120.984 120.200 -0.049 0.000 2.504 29 E HA -0.183 4.166 4.350 -0.000 0.000 0.183 29 E C -0.467 176.109 176.600 -0.040 0.000 1.857 29 E CA 0.330 56.708 56.400 -0.037 0.000 0.670 29 E CB -1.290 28.391 29.700 -0.032 0.000 1.024 29 E HN 0.020 nan 8.360 nan 0.000 0.322 30 V N 3.671 123.565 119.914 -0.034 0.000 2.924 30 V HA -0.014 4.106 4.120 -0.000 0.000 0.305 30 V C 1.689 177.795 176.094 0.020 0.000 1.073 30 V CA -0.549 61.741 62.300 -0.016 0.000 1.098 30 V CB 0.771 32.600 31.823 0.010 0.000 1.000 30 V HN 0.485 nan 8.190 nan 0.000 0.484 31 L N 4.106 125.354 121.223 0.040 0.000 1.984 31 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 31 L C -0.059 176.827 176.870 0.026 0.000 1.111 31 L CA 1.740 56.598 54.840 0.029 0.000 0.770 31 L CB -2.131 39.944 42.059 0.025 0.000 0.900 31 L HN 0.636 nan 8.230 nan 0.000 0.441 32 P HA 0.162 nan 4.420 nan 0.000 0.290 32 P C 0.939 178.252 177.300 0.022 0.000 1.447 32 P CA 0.094 63.188 63.100 -0.011 0.000 1.127 32 P CB 0.580 32.115 31.700 -0.275 0.000 1.555 33 K N 1.208 121.616 120.400 0.014 0.000 2.044 33 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 33 K C 1.688 178.315 176.600 0.045 0.000 1.049 33 K CA 1.483 57.780 56.287 0.017 0.000 0.927 33 K CB -0.048 32.456 32.500 0.008 0.000 0.713 33 K HN 0.196 nan 8.250 nan 0.000 0.443 34 K N -0.515 119.917 120.400 0.054 0.000 2.459 34 K HA -0.053 4.267 4.320 -0.000 0.000 0.193 34 K C -0.419 176.261 176.600 0.134 0.000 1.030 34 K CA 0.011 56.340 56.287 0.071 0.000 1.026 34 K CB 0.049 32.576 32.500 0.044 0.000 0.809 34 K HN 0.121 nan 8.250 nan 0.000 0.504 35 Y N -0.072 120.197 120.300 -0.053 0.000 3.125 35 Y HA -0.367 4.183 4.550 -0.000 0.000 0.200 35 Y C -0.619 175.224 175.900 -0.095 0.000 1.373 35 Y CA 0.196 58.252 58.100 -0.073 0.000 1.180 35 Y CB -1.478 36.899 38.460 -0.139 0.000 1.381 35 Y HN 0.182 nan 8.280 nan 0.000 0.501 36 A N -0.272 122.476 122.820 -0.119 0.000 2.504 36 A HA 0.964 5.284 4.320 -0.000 0.000 0.285 36 A C -0.186 177.308 177.584 -0.149 0.000 1.261 36 A CA -0.206 51.732 52.037 -0.166 0.000 0.741 36 A CB 1.219 20.180 19.000 -0.064 0.000 1.327 36 A HN 1.120 nan 8.150 nan 0.000 0.441 37 V N -3.592 116.237 119.914 -0.142 0.000 3.998 37 V HA 0.813 4.933 4.120 -0.000 0.000 0.297 37 V C 0.255 176.294 176.094 -0.093 0.000 1.378 37 V CA 0.066 62.287 62.300 -0.131 0.000 0.949 37 V CB 0.880 32.605 31.823 -0.164 0.000 1.258 37 V HN 0.998 nan 8.190 nan 0.000 0.471 38 I N -2.587 117.929 120.570 -0.090 0.000 4.787 38 I HA 0.405 4.575 4.170 -0.000 0.000 0.309 38 I C 0.951 177.016 176.117 -0.087 0.000 1.169 38 I CA 1.567 62.819 61.300 -0.080 0.000 1.360 38 I CB 1.117 39.080 38.000 -0.061 0.000 1.591 38 I HN 0.747 nan 8.210 nan 0.000 0.480 39 V N 1.242 121.110 119.914 -0.077 0.000 0.690 39 V HA -0.389 3.731 4.120 -0.000 0.000 0.092 39 V C 0.713 176.770 176.094 -0.061 0.000 0.781 39 V CA 1.978 64.237 62.300 -0.068 0.000 3.099 39 V CB -1.225 30.553 31.823 -0.075 0.000 0.189 39 V HN 0.514 nan 8.190 nan 0.000 0.087 40 E N 0.647 120.809 120.200 -0.064 0.000 2.794 40 E HA 0.344 4.694 4.350 -0.000 0.000 0.203 40 E C 0.369 176.933 176.600 -0.060 0.000 0.953 40 E CA 0.784 57.156 56.400 -0.046 0.000 1.284 40 E CB 0.936 30.628 29.700 -0.012 0.000 1.077 40 E HN 0.899 nan 8.360 nan 0.000 0.508 41 G N 0.284 108.984 108.800 -0.166 0.000 2.641 41 G HA2 0.340 4.300 3.960 -0.000 0.000 0.239 41 G HA3 0.340 4.300 3.960 -0.000 0.000 0.239 41 G C 0.353 174.841 174.900 -0.686 0.000 1.402 41 G CA -0.241 44.608 45.100 -0.419 0.000 1.046 41 G HN -0.040 nan 8.290 nan 0.000 0.565 42 V N 0.555 119.496 119.914 -1.622 0.000 5.571 42 V HA -0.215 3.905 4.120 -0.000 0.000 0.179 42 V C 0.122 176.065 176.094 -0.252 0.000 0.722 42 V CA 0.739 62.553 62.300 -0.809 0.000 0.545 42 V CB -2.263 29.287 31.823 -0.455 0.000 0.179 42 V HN 0.597 nan 8.190 nan 0.000 0.421 43 N N 1.754 120.407 118.700 -0.078 0.000 2.515 43 N HA 0.843 5.583 4.740 -0.000 0.000 0.279 43 N C -0.252 175.285 175.510 0.046 0.000 1.164 43 N CA -0.395 52.656 53.050 0.001 0.000 0.982 43 N CB 1.334 39.848 38.487 0.044 0.000 1.170 43 N HN 0.557 nan 8.380 nan 0.000 0.474 44 I N -0.325 120.266 120.570 0.035 0.000 3.006 44 I HA 0.250 4.420 4.170 -0.000 0.000 0.306 44 I C -1.029 175.119 176.117 0.052 0.000 1.250 44 I CA -1.156 60.173 61.300 0.048 0.000 0.996 44 I CB 2.153 40.173 38.000 0.034 0.000 1.261 44 I HN 0.024 nan 8.210 nan 0.000 0.442 45 V N 3.442 123.398 119.914 0.070 0.000 2.353 45 V HA 0.203 4.323 4.120 -0.000 0.000 0.264 45 V C 0.214 176.337 176.094 0.049 0.000 1.049 45 V CA -0.434 61.927 62.300 0.102 0.000 0.896 45 V CB 0.825 32.747 31.823 0.165 0.000 1.025 45 V HN 0.562 nan 8.190 nan 0.000 0.475 46 K N 4.812 125.207 120.400 -0.008 0.000 2.300 46 K HA 0.325 4.645 4.320 -0.000 0.000 0.264 46 K C -0.092 176.343 176.600 -0.275 0.000 1.083 46 K CA -0.779 55.451 56.287 -0.094 0.000 0.958 46 K CB 0.251 32.704 32.500 -0.078 0.000 1.318 46 K HN 0.499 nan 8.250 nan 0.000 0.448 47 K N 1.865 122.056 120.400 -0.350 0.000 2.530 47 K HA -0.035 4.285 4.320 -0.000 0.000 0.280 47 K C -0.082 176.148 176.600 -0.617 0.000 1.004 47 K CA 0.191 56.018 56.287 -0.765 0.000 1.071 47 K CB 0.745 33.027 32.500 -0.363 0.000 0.876 47 K HN 0.593 nan 8.250 nan 0.000 0.487 48 A N 1.856 124.187 122.820 -0.816 0.000 2.389 48 A HA 0.718 5.038 4.320 -0.000 0.000 0.293 48 A C 0.071 177.524 177.584 -0.218 0.000 1.186 48 A CA -0.735 51.080 52.037 -0.370 0.000 0.828 48 A CB 1.357 20.201 19.000 -0.259 0.000 1.369 48 A HN 0.395 nan 8.150 nan 0.000 0.446 49 V N -1.190 118.670 119.914 -0.090 0.000 3.188 49 V HA 0.371 4.491 4.120 -0.000 0.000 0.258 49 V C -0.407 175.698 176.094 0.018 0.000 1.702 49 V CA 0.212 62.501 62.300 -0.019 0.000 1.020 49 V CB 0.204 32.016 31.823 -0.017 0.000 0.884 49 V HN 0.860 nan 8.190 nan 0.000 0.399 50 R N 0.319 120.827 120.500 0.014 0.000 1.382 50 R HA -0.068 4.272 4.340 -0.000 0.000 0.416 50 R C 0.126 176.461 176.300 0.059 0.000 1.132 50 R CA 0.701 56.837 56.100 0.061 0.000 0.538 50 R CB -1.092 29.272 30.300 0.108 0.000 2.282 50 R HN 0.477 nan 8.270 nan 0.000 0.507 51 V N -0.462 119.482 119.914 0.051 0.000 3.383 51 V HA 0.162 4.282 4.120 -0.000 0.000 0.272 51 V C 0.742 176.884 176.094 0.081 0.000 1.181 51 V CA 1.267 63.594 62.300 0.045 0.000 1.171 51 V CB 0.195 32.034 31.823 0.025 0.000 0.800 51 V HN 0.512 nan 8.190 nan 0.000 0.515 52 S N -0.560 115.221 115.700 0.134 0.000 2.572 52 S HA 0.598 5.068 4.470 -0.000 0.000 0.274 52 S C -2.071 172.560 174.600 0.053 0.000 1.150 52 S CA -0.844 57.432 58.200 0.126 0.000 0.944 52 S CB 2.147 65.524 63.200 0.296 0.000 1.071 52 S HN 0.076 nan 8.310 nan 0.000 0.479 53 P HA -0.146 nan 4.420 nan 0.000 0.216 53 P C 0.297 177.529 177.300 -0.113 0.000 1.157 53 P CA 1.064 64.135 63.100 -0.049 0.000 0.880 53 P CB 0.043 31.707 31.700 -0.059 0.000 0.791 54 K N -0.252 119.973 120.400 -0.291 0.000 2.323 54 K HA -0.104 4.216 4.320 -0.000 0.000 0.259 54 K C -0.427 175.874 176.600 -0.498 0.000 0.993 54 K CA -0.086 55.856 56.287 -0.575 0.000 0.866 54 K CB -0.425 31.446 32.500 -1.048 0.000 0.997 54 K HN 0.062 nan 8.250 nan 0.000 0.524 55 Y N -2.254 118.050 120.300 0.007 0.000 2.663 55 Y HA -0.240 4.310 4.550 -0.000 0.000 0.126 55 Y C -2.173 173.735 175.900 0.014 0.000 1.742 55 Y CA -0.503 57.604 58.100 0.011 0.000 1.283 55 Y CB -2.167 36.299 38.460 0.011 0.000 1.915 55 Y HN 0.693 nan 8.280 nan 0.000 0.282 56 P HA -0.290 nan 4.420 nan 0.000 0.222 56 P C 0.669 178.040 177.300 0.118 0.000 0.821 56 P CA 2.641 65.803 63.100 0.103 0.000 1.062 56 P CB 0.199 31.947 31.700 0.081 0.000 0.720 57 Q N -2.596 117.271 119.800 0.112 0.000 2.298 57 Q HA 0.604 4.944 4.340 -0.000 0.000 0.181 57 Q C 1.428 177.481 176.000 0.089 0.000 1.004 57 Q CA 0.510 56.376 55.803 0.105 0.000 1.050 57 Q CB -0.173 28.636 28.738 0.118 0.000 1.254 57 Q HN 0.253 nan 8.270 nan 0.000 0.531 58 G N -2.352 106.485 108.800 0.063 0.000 2.453 58 G HA2 0.507 4.467 3.960 -0.000 0.000 0.184 58 G HA3 0.507 4.467 3.960 -0.000 0.000 0.184 58 G C 0.183 175.096 174.900 0.022 0.000 1.342 58 G CA 0.444 45.545 45.100 0.002 0.000 0.771 58 G HN 0.874 nan 8.290 nan 0.000 0.956 59 G N -1.124 107.741 108.800 0.107 0.000 2.353 59 G HA2 0.239 4.199 3.960 -0.000 0.000 0.615 59 G HA3 0.239 4.199 3.960 -0.000 0.000 0.615 59 G C -0.386 174.680 174.900 0.277 0.000 1.280 59 G CA -0.177 45.046 45.100 0.205 0.000 1.000 59 G HN 0.273 nan 8.290 nan 0.000 0.516 60 F N -1.219 118.727 119.950 -0.007 0.000 2.455 60 F HA 0.438 4.965 4.527 -0.000 0.000 0.278 60 F C 2.280 178.079 175.800 -0.002 0.000 0.887 60 F CA 0.635 58.634 58.000 -0.002 0.000 1.104 60 F CB -0.189 38.812 39.000 0.002 0.000 0.949 60 F HN 0.433 nan 8.300 nan 0.000 0.750 61 I N 0.050 120.737 120.570 0.195 0.000 2.584 61 I HA -0.135 4.035 4.170 -0.000 0.000 0.255 61 I C 1.421 177.571 176.117 0.055 0.000 1.145 61 I CA 0.920 62.282 61.300 0.104 0.000 1.462 61 I CB -0.112 37.937 38.000 0.081 0.000 1.102 61 I HN 0.109 nan 8.210 nan 0.000 0.433 62 E N 1.275 121.504 120.200 0.048 0.000 3.964 62 E HA -0.354 3.996 4.350 -0.000 0.000 0.257 62 E C 0.359 176.961 176.600 0.003 0.000 1.307 62 E CA 2.185 58.593 56.400 0.014 0.000 2.046 62 E CB -0.753 28.943 29.700 -0.006 0.000 1.811 62 E HN 0.535 nan 8.360 nan 0.000 0.270 63 K N 0.080 120.478 120.400 -0.004 0.000 2.263 63 K HA 0.541 4.861 4.320 -0.000 0.000 0.249 63 K C -0.800 175.790 176.600 -0.017 0.000 1.076 63 K CA -0.859 55.420 56.287 -0.013 0.000 0.884 63 K CB 1.275 33.762 32.500 -0.022 0.000 1.394 63 K HN -0.013 nan 8.250 nan 0.000 0.476 64 E N 0.409 120.589 120.200 -0.033 0.000 2.250 64 E HA 0.454 4.804 4.350 -0.000 0.000 0.269 64 E C -0.669 175.894 176.600 -0.062 0.000 1.018 64 E CA -0.783 55.582 56.400 -0.057 0.000 0.873 64 E CB 0.945 30.594 29.700 -0.085 0.000 1.134 64 E HN 0.595 nan 8.360 nan 0.000 0.403 65 A N 2.436 125.209 122.820 -0.079 0.000 2.346 65 A HA 0.271 4.591 4.320 -0.000 0.000 0.252 65 A C -1.348 176.194 177.584 -0.069 0.000 1.089 65 A CA -0.884 51.116 52.037 -0.062 0.000 0.797 65 A CB -0.327 18.637 19.000 -0.060 0.000 1.047 65 A HN 0.619 nan 8.150 nan 0.000 0.494 66 P HA -0.022 nan 4.420 nan 0.000 0.214 66 P C 0.145 177.412 177.300 -0.055 0.000 1.162 66 P CA 0.906 63.979 63.100 -0.044 0.000 0.879 66 P CB -0.264 31.423 31.700 -0.021 0.000 0.786 67 L N -0.961 120.243 121.223 -0.031 0.000 2.344 67 L HA -0.121 4.218 4.340 -0.000 0.000 0.542 67 L C -0.183 176.694 176.870 0.011 0.000 1.001 67 L CA 0.009 54.840 54.840 -0.014 0.000 1.242 67 L CB -2.374 39.643 42.059 -0.069 0.000 1.749 67 L HN 0.382 nan 8.230 nan 0.000 0.902 68 H N 5.400 124.463 119.070 -0.013 0.000 3.192 68 H HA 0.120 4.676 4.556 -0.000 0.000 0.295 68 H C 1.431 176.722 175.328 -0.062 0.000 0.943 68 H CA 1.001 57.056 56.048 0.012 0.000 1.416 68 H CB 0.957 30.759 29.762 0.066 0.000 1.434 68 H HN 0.879 nan 8.280 nan 0.000 0.565 69 A N 3.941 126.451 122.820 -0.518 0.000 2.194 69 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 69 A C 2.482 179.931 177.584 -0.225 0.000 1.162 69 A CA 1.738 53.455 52.037 -0.534 0.000 0.674 69 A CB -0.314 18.023 19.000 -1.104 0.000 0.789 69 A HN 0.684 nan 8.150 nan 0.000 0.470 70 S N -0.686 115.096 115.700 0.138 0.000 2.439 70 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 70 S C 1.654 176.347 174.600 0.155 0.000 1.029 70 S CA 0.665 59.024 58.200 0.266 0.000 0.946 70 S CB -0.182 63.312 63.200 0.490 0.000 0.797 70 S HN 0.516 nan 8.310 nan 0.000 0.504 71 K N 1.894 122.392 120.400 0.163 0.000 2.574 71 K HA 0.053 4.373 4.320 -0.000 0.000 0.193 71 K C 0.808 177.427 176.600 0.032 0.000 1.035 71 K CA 0.337 56.675 56.287 0.084 0.000 0.982 71 K CB -0.659 31.893 32.500 0.086 0.000 0.795 71 K HN 0.549 nan 8.250 nan 0.000 0.491 72 V N -2.009 117.904 119.914 -0.002 0.000 2.815 72 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 72 V C -0.680 175.397 176.094 -0.029 0.000 1.064 72 V CA -1.229 61.054 62.300 -0.028 0.000 0.952 72 V CB 2.170 33.951 31.823 -0.070 0.000 1.020 72 V HN 0.048 nan 8.190 nan 0.000 0.439 73 R N 2.996 123.482 120.500 -0.025 0.000 2.515 73 R HA 0.496 4.836 4.340 -0.000 0.000 0.291 73 R C -2.983 173.303 176.300 -0.024 0.000 1.046 73 R CA -1.653 54.435 56.100 -0.020 0.000 0.914 73 R CB 2.607 32.905 30.300 -0.004 0.000 1.191 73 R HN 0.644 nan 8.270 nan 0.000 0.435 74 P HA 0.139 nan 4.420 nan 0.000 0.271 74 P C -0.347 176.943 177.300 -0.017 0.000 1.233 74 P CA 0.123 63.206 63.100 -0.028 0.000 0.789 74 P CB 0.904 32.585 31.700 -0.032 0.000 0.951 75 I N -3.106 117.456 120.570 -0.015 0.000 3.102 75 I HA 0.754 4.923 4.170 -0.000 0.000 0.310 75 I C -1.378 174.734 176.117 -0.008 0.000 1.246 75 I CA -1.054 60.241 61.300 -0.009 0.000 0.979 75 I CB 2.115 40.111 38.000 -0.007 0.000 1.267 75 I HN 0.450 nan 8.210 nan 0.000 0.451 76 C N 3.386 122.683 119.300 -0.005 0.000 3.268 76 C HA 0.449 4.909 4.460 -0.000 0.000 0.374 76 C C -2.746 172.243 174.990 -0.002 0.000 1.126 76 C CA -0.072 58.944 59.018 -0.004 0.000 1.162 76 C CB 1.661 29.399 27.740 -0.004 0.000 1.503 76 C HN 0.900 nan 8.230 nan 0.000 0.538 77 P HA -0.121 nan 4.420 nan 0.000 0.014 77 P C 0.074 177.373 177.300 -0.000 0.000 0.555 77 P CA 2.324 65.424 63.100 -0.001 0.000 1.034 77 P CB -0.669 31.031 31.700 -0.001 0.000 1.907 78 A N -2.832 119.988 122.820 -0.000 0.000 3.563 78 A HA 0.329 4.649 4.320 -0.000 0.000 0.059 78 A C -0.073 177.511 177.584 -0.000 0.000 1.300 78 A CA 0.287 52.324 52.037 0.000 0.000 1.195 78 A CB -0.691 18.309 19.000 0.000 0.000 0.853 78 A HN 0.743 nan 8.150 nan 0.000 0.406 79 C N -2.986 116.314 119.300 0.000 0.000 3.188 79 C HA 0.830 5.290 4.460 -0.000 0.000 0.375 79 C C 1.990 176.980 174.990 0.000 0.000 2.362 79 C CA 0.231 59.250 59.018 0.000 0.000 1.150 79 C CB 0.302 28.043 27.740 0.002 0.000 2.728 79 C HN 2.983 nan 8.230 nan 0.000 0.419 80 G N 1.033 109.834 108.800 0.001 0.000 2.808 80 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.470 80 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.470 80 G C 0.001 174.902 174.900 0.001 0.000 1.041 80 G CA 1.729 46.830 45.100 0.002 0.000 0.839 80 G HN 1.632 nan 8.290 nan 0.000 0.825 81 K N -0.964 119.437 120.400 0.002 0.000 7.036 81 K HA -0.133 4.187 4.320 -0.000 0.000 0.759 81 K C -2.190 174.411 176.600 0.002 0.000 2.417 81 K CA 0.284 56.573 56.287 0.002 0.000 1.750 81 K CB -0.489 32.011 32.500 0.001 0.000 1.984 81 K HN 0.369 nan 8.250 nan 0.000 0.300 82 P HA 0.006 nan 4.420 nan 0.000 0.335 82 P C -0.193 177.110 177.300 0.005 0.000 1.416 82 P CA 0.016 63.120 63.100 0.007 0.000 0.828 82 P CB 0.413 32.120 31.700 0.011 0.000 1.966 83 T N -1.976 112.583 114.554 0.008 0.000 3.291 83 T HA 0.419 4.769 4.350 -0.000 0.000 0.344 83 T C -1.093 173.614 174.700 0.011 0.000 1.293 83 T CA -0.833 61.272 62.100 0.008 0.000 1.108 83 T CB 0.538 69.409 68.868 0.005 0.000 1.231 83 T HN 0.117 nan 8.240 nan 0.000 0.474 84 R N 1.491 121.997 120.500 0.010 0.000 2.893 84 R HA 0.876 5.216 4.340 -0.000 0.000 0.245 84 R C -0.496 175.811 176.300 0.012 0.000 1.192 84 R CA -1.083 55.024 56.100 0.012 0.000 1.077 84 R CB 1.756 32.062 30.300 0.010 0.000 1.253 84 R HN 0.606 nan 8.270 nan 0.000 0.505 85 V N -1.288 118.634 119.914 0.014 0.000 2.588 85 V HA 0.596 4.716 4.120 -0.000 0.000 0.304 85 V C -0.504 175.600 176.094 0.016 0.000 1.042 85 V CA -1.030 61.280 62.300 0.016 0.000 0.877 85 V CB 1.713 33.547 31.823 0.018 0.000 0.996 85 V HN 0.672 nan 8.190 nan 0.000 0.425 86 R N 3.110 123.620 120.500 0.017 0.000 2.474 86 R HA 0.487 4.827 4.340 -0.000 0.000 0.295 86 R C 1.195 177.512 176.300 0.028 0.000 0.980 86 R CA -0.389 55.722 56.100 0.019 0.000 0.934 86 R CB 1.868 32.178 30.300 0.016 0.000 1.101 86 R HN 0.988 nan 8.270 nan 0.000 0.469 87 K N 2.101 122.520 120.400 0.033 0.000 2.228 87 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 87 K C 0.127 176.773 176.600 0.076 0.000 1.051 87 K CA 0.329 56.647 56.287 0.051 0.000 0.960 87 K CB 0.059 32.591 32.500 0.054 0.000 0.743 87 K HN 0.555 nan 8.250 nan 0.000 0.458 88 K N -0.827 119.614 120.400 0.069 0.000 1.979 88 K HA -0.269 4.051 4.320 -0.000 0.000 0.143 88 K C 0.196 176.915 176.600 0.199 0.000 1.185 88 K CA 2.018 58.365 56.287 0.100 0.000 0.336 88 K CB -1.336 31.219 32.500 0.091 0.000 0.680 88 K HN 0.311 nan 8.250 nan 0.000 0.783 89 F N 0.036 119.987 119.950 0.002 0.000 2.763 89 F HA 0.347 4.874 4.527 -0.000 0.000 0.334 89 F C -0.282 175.519 175.800 0.002 0.000 1.279 89 F CA 0.286 58.287 58.000 0.002 0.000 0.997 89 F CB 0.075 39.076 39.000 0.001 0.000 1.397 89 F HN 0.392 nan 8.300 nan 0.000 0.502 90 L N -3.406 117.858 121.223 0.069 0.000 4.496 90 L HA 0.330 4.670 4.340 -0.000 0.000 0.483 90 L C -0.016 176.856 176.870 0.003 0.000 0.838 90 L CA -0.033 54.785 54.840 -0.037 0.000 2.078 90 L CB -0.317 41.690 42.059 -0.087 0.000 2.403 90 L HN -0.208 nan 8.230 nan 0.000 0.565 91 E N 1.460 121.680 120.200 0.034 0.000 2.639 91 E HA 0.553 4.903 4.350 -0.000 0.000 0.219 91 E C -1.026 175.596 176.600 0.036 0.000 0.800 91 E CA -0.585 55.832 56.400 0.028 0.000 1.002 91 E CB 1.029 30.744 29.700 0.025 0.000 1.621 91 E HN 0.173 nan 8.360 nan 0.000 0.396 92 N N -0.297 118.420 118.700 0.028 0.000 2.875 92 N HA 0.282 5.022 4.740 -0.000 0.000 0.253 92 N C -1.434 174.090 175.510 0.022 0.000 1.296 92 N CA -0.103 52.963 53.050 0.027 0.000 0.816 92 N CB 1.072 39.573 38.487 0.024 0.000 1.504 92 N HN 0.444 nan 8.380 nan 0.000 0.582 93 G N 1.768 110.582 108.800 0.022 0.000 2.420 93 G HA2 0.445 4.405 3.960 -0.000 0.000 0.331 93 G HA3 0.445 4.405 3.960 -0.000 0.000 0.331 93 G C -0.562 174.347 174.900 0.015 0.000 1.168 93 G CA -0.601 44.509 45.100 0.017 0.000 0.936 93 G HN 0.406 nan 8.290 nan 0.000 0.479 94 K N 1.114 121.521 120.400 0.012 0.000 2.382 94 K HA 0.257 4.576 4.320 -0.000 0.000 0.275 94 K C -0.268 176.336 176.600 0.008 0.000 1.009 94 K CA 0.058 56.351 56.287 0.009 0.000 0.970 94 K CB 0.718 33.221 32.500 0.005 0.000 0.934 94 K HN 0.192 nan 8.250 nan 0.000 0.479 95 K N 3.950 124.354 120.400 0.008 0.000 2.601 95 K HA 0.296 4.616 4.320 -0.000 0.000 0.249 95 K C -0.460 176.143 176.600 0.005 0.000 0.966 95 K CA -0.483 55.808 56.287 0.006 0.000 0.827 95 K CB 0.928 33.433 32.500 0.008 0.000 1.178 95 K HN 0.550 nan 8.250 nan 0.000 0.437 96 I N 3.236 123.808 120.570 0.003 0.000 3.060 96 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 96 I C 0.788 176.907 176.117 0.003 0.000 1.190 96 I CA -0.440 60.861 61.300 0.002 0.000 1.363 96 I CB 0.308 38.309 38.000 0.001 0.000 1.396 96 I HN 0.429 nan 8.210 nan 0.000 0.607 97 R N 2.891 123.393 120.500 0.003 0.000 2.484 97 R HA 0.248 4.588 4.340 -0.000 0.000 0.293 97 R C -0.450 175.851 176.300 0.002 0.000 1.023 97 R CA -0.603 55.499 56.100 0.003 0.000 1.037 97 R CB -0.254 30.049 30.300 0.004 0.000 0.951 97 R HN 0.372 nan 8.270 nan 0.000 0.418 98 V N 2.632 122.547 119.914 0.002 0.000 5.882 98 V HA -0.367 3.753 4.120 -0.000 0.000 0.179 98 V C 0.354 176.448 176.094 0.001 0.000 0.704 98 V CA 1.254 63.554 62.300 0.001 0.000 0.539 98 V CB -2.253 29.570 31.823 0.000 0.000 0.377 98 V HN 1.096 nan 8.190 nan 0.000 0.413 99 C N -0.008 119.292 119.300 0.001 0.000 3.303 99 C HA 0.843 5.303 4.460 -0.000 0.000 0.308 99 C C 0.202 175.193 174.990 0.002 0.000 5.454 99 C CA 0.439 59.457 59.018 0.001 0.000 1.461 99 C CB 0.789 28.529 27.740 0.000 0.000 6.187 99 C HN 2.401 nan 8.230 nan 0.000 0.424 100 A N 0.729 123.550 122.820 0.002 0.000 2.020 100 A HA 0.553 4.873 4.320 -0.000 0.000 0.257 100 A C -0.538 177.047 177.584 0.002 0.000 0.898 100 A CA 0.883 52.922 52.037 0.003 0.000 0.676 100 A CB -0.457 18.546 19.000 0.004 0.000 0.812 100 A HN 1.459 nan 8.150 nan 0.000 0.333 101 K N -0.909 119.492 120.400 0.003 0.000 1.279 101 K HA 0.089 4.409 4.320 -0.000 0.000 0.731 101 K C 0.165 176.763 176.600 -0.003 0.000 1.968 101 K CA 1.895 58.182 56.287 0.001 0.000 1.135 101 K CB -1.211 31.289 32.500 0.001 0.000 2.074 101 K HN 2.945 nan 8.250 nan 0.000 0.473 102 C N 0.000 119.296 119.300 -0.006 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