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 3knk_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 0.000 176.304 176.300 0.007 0.000 0.893 2 R CA 0.000 56.106 56.100 0.010 0.000 0.921 2 R CB 0.000 30.304 30.300 0.007 0.000 0.687 3 V N 0.897 120.819 119.914 0.012 0.000 0.360 3 V HA -0.442 3.678 4.120 -0.000 0.000 0.092 3 V C 2.094 178.194 176.094 0.011 0.000 2.813 3 V CA 1.982 64.288 62.300 0.010 0.000 3.851 3 V CB -1.148 30.674 31.823 -0.001 0.000 1.098 3 V HN 0.642 nan 8.190 nan 0.000 1.157 4 K N 1.324 121.725 120.400 0.003 0.000 2.071 4 K HA -0.193 4.127 4.320 -0.000 0.000 0.217 4 K C 0.990 177.575 176.600 -0.025 0.000 1.054 4 K CA 2.004 58.280 56.287 -0.018 0.000 0.937 4 K CB -0.500 31.996 32.500 -0.007 0.000 0.719 4 K HN 0.506 nan 8.250 nan 0.000 0.454 5 M N 2.796 122.426 119.600 0.049 0.000 2.099 5 M HA -0.154 4.326 4.480 -0.000 0.000 0.389 5 M C 0.382 176.836 176.300 0.256 0.000 1.026 5 M CA 1.569 56.954 55.300 0.141 0.000 0.747 5 M CB -1.170 31.488 32.600 0.096 0.000 1.724 5 M HN 0.769 nan 8.290 nan 0.000 0.507 6 H N -0.724 118.367 119.070 0.035 0.000 2.838 6 H HA 0.283 4.839 4.556 -0.000 0.000 0.269 6 H C 0.376 175.690 175.328 -0.023 0.000 1.463 6 H CA -0.216 55.851 56.048 0.032 0.000 1.141 6 H CB -0.578 29.230 29.762 0.076 0.000 1.821 6 H HN 0.266 nan 8.280 nan 0.000 0.544 7 V N -0.111 119.725 119.914 -0.130 0.000 2.220 7 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 7 V C 1.218 177.163 176.094 -0.249 0.000 1.056 7 V CA 2.201 64.391 62.300 -0.184 0.000 1.016 7 V CB -1.267 30.483 31.823 -0.122 0.000 0.639 7 V HN 0.575 nan 8.190 nan 0.000 0.446 8 K N 1.099 121.274 120.400 -0.376 0.000 2.731 8 K HA 0.567 4.887 4.320 -0.000 0.000 0.284 8 K C 0.057 176.518 176.600 -0.232 0.000 1.027 8 K CA -0.262 55.866 56.287 -0.265 0.000 1.040 8 K CB 0.085 32.439 32.500 -0.244 0.000 1.334 8 K HN 0.801 nan 8.250 nan 0.000 0.498 9 K N -3.475 116.829 120.400 -0.161 0.000 4.871 9 K HA 0.132 4.452 4.320 -0.000 0.000 0.634 9 K C 0.345 176.900 176.600 -0.075 0.000 0.978 9 K CA -0.503 55.719 56.287 -0.107 0.000 0.948 9 K CB -0.462 31.989 32.500 -0.082 0.000 1.812 9 K HN 0.502 nan 8.250 nan 0.000 0.841 10 G N 1.162 109.931 108.800 -0.052 0.000 3.158 10 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.204 10 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.204 10 G C 0.121 174.999 174.900 -0.038 0.000 1.226 10 G CA 1.152 46.228 45.100 -0.040 0.000 1.039 10 G HN 0.620 nan 8.290 nan 0.000 0.496 11 D N -0.528 119.844 120.400 -0.046 0.000 2.261 11 D HA 0.324 4.964 4.640 -0.000 0.000 0.289 11 D C 0.088 176.367 176.300 -0.036 0.000 1.162 11 D CA -0.161 53.815 54.000 -0.040 0.000 1.089 11 D CB -0.092 40.681 40.800 -0.045 0.000 1.162 11 D HN -0.128 nan 8.370 nan 0.000 0.521 12 T N -0.185 114.349 114.554 -0.034 0.000 2.963 12 T HA 0.524 4.874 4.350 -0.000 0.000 0.328 12 T C -0.296 174.387 174.700 -0.029 0.000 1.048 12 T CA -0.700 61.383 62.100 -0.028 0.000 1.033 12 T CB 0.697 69.553 68.868 -0.021 0.000 1.010 12 T HN 0.483 nan 8.240 nan 0.000 0.469 13 V N 2.283 122.179 119.914 -0.031 0.000 3.240 13 V HA 0.988 5.108 4.120 -0.000 0.000 0.306 13 V C -1.193 174.891 176.094 -0.017 0.000 1.227 13 V CA -1.045 61.238 62.300 -0.028 0.000 1.047 13 V CB 1.889 33.689 31.823 -0.040 0.000 1.203 13 V HN 0.623 nan 8.190 nan 0.000 0.471 14 L N 0.423 121.639 121.223 -0.012 0.000 2.393 14 L HA 0.871 5.211 4.340 -0.000 0.000 0.260 14 L C -0.622 176.253 176.870 0.007 0.000 1.002 14 L CA -0.384 54.456 54.840 0.001 0.000 0.818 14 L CB 2.111 44.172 42.059 0.003 0.000 1.369 14 L HN 0.677 nan 8.230 nan 0.000 0.412 15 V N 1.880 121.807 119.914 0.023 0.000 3.109 15 V HA 0.892 5.012 4.120 -0.000 0.000 0.317 15 V C 0.562 176.680 176.094 0.040 0.000 1.074 15 V CA 0.135 62.457 62.300 0.037 0.000 1.033 15 V CB 1.229 33.092 31.823 0.065 0.000 1.111 15 V HN 1.042 nan 8.190 nan 0.000 0.458 16 A N 0.481 123.330 122.820 0.049 0.000 2.683 16 A HA 0.433 4.753 4.320 -0.000 0.000 0.207 16 A C 0.578 178.197 177.584 0.058 0.000 0.945 16 A CA 0.542 52.607 52.037 0.046 0.000 1.233 16 A CB 0.200 19.220 19.000 0.035 0.000 1.227 16 A HN 0.691 nan 8.150 nan 0.000 0.470 17 S N -0.545 115.202 115.700 0.078 0.000 2.702 17 S HA 0.633 5.103 4.470 -0.000 0.000 0.166 17 S C 1.311 175.958 174.600 0.079 0.000 1.143 17 S CA 1.189 59.445 58.200 0.093 0.000 1.904 17 S CB 0.112 63.389 63.200 0.129 0.000 0.492 17 S HN 1.088 nan 8.310 nan 0.000 0.431 18 G N 0.113 108.968 108.800 0.092 0.000 3.069 18 G HA2 0.236 4.196 3.960 -0.000 0.000 0.205 18 G HA3 0.236 4.196 3.960 -0.000 0.000 0.205 18 G C 0.286 175.188 174.900 0.003 0.000 1.771 18 G CA -0.179 44.949 45.100 0.047 0.000 0.739 18 G HN 0.555 nan 8.290 nan 0.000 0.784 19 K N -0.058 120.304 120.400 -0.064 0.000 2.640 19 K HA 0.003 4.323 4.320 -0.000 0.000 0.193 19 K C -0.069 176.215 176.600 -0.525 0.000 1.036 19 K CA 0.671 56.793 56.287 -0.275 0.000 0.962 19 K CB -0.271 32.017 32.500 -0.353 0.000 0.791 19 K HN 0.544 nan 8.250 nan 0.000 0.491 20 Y N -0.360 119.950 120.300 0.016 0.000 2.779 20 Y HA 0.128 4.678 4.550 0.000 0.000 0.251 20 Y C -0.235 175.674 175.900 0.014 0.000 1.145 20 Y CA -0.943 57.166 58.100 0.015 0.000 1.201 20 Y CB 0.718 39.189 38.460 0.017 0.000 1.281 20 Y HN -0.122 nan 8.280 nan 0.000 0.563 21 K N 0.849 121.312 120.400 0.105 0.000 2.401 21 K HA 0.454 4.774 4.320 -0.000 0.000 0.278 21 K C 1.202 177.836 176.600 0.056 0.000 1.018 21 K CA 1.382 57.712 56.287 0.072 0.000 0.981 21 K CB 0.550 33.076 32.500 0.042 0.000 0.933 21 K HN 0.372 nan 8.250 nan 0.000 0.477 22 G N 3.385 112.216 108.800 0.052 0.000 2.345 22 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 22 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 22 G C 0.047 174.974 174.900 0.045 0.000 1.058 22 G CA 0.068 45.191 45.100 0.039 0.000 0.632 22 G HN 0.648 nan 8.290 nan 0.000 0.508 23 R N 0.100 120.641 120.500 0.068 0.000 2.738 23 R HA 0.502 4.842 4.340 -0.000 0.000 0.268 23 R C -0.382 175.945 176.300 0.045 0.000 1.062 23 R CA 0.332 56.472 56.100 0.066 0.000 1.158 23 R CB 1.101 31.467 30.300 0.110 0.000 1.046 23 R HN 0.170 nan 8.270 nan 0.000 0.493 24 V N 0.955 120.887 119.914 0.030 0.000 2.577 24 V HA 0.571 4.691 4.120 -0.000 0.000 0.303 24 V C 0.284 176.382 176.094 0.007 0.000 1.042 24 V CA -0.635 61.674 62.300 0.015 0.000 0.872 24 V CB 1.921 33.750 31.823 0.010 0.000 0.998 24 V HN 0.995 nan 8.190 nan 0.000 0.423 25 G N 2.687 111.484 108.800 -0.004 0.000 2.730 25 G HA2 0.623 4.583 3.960 -0.000 0.000 0.289 25 G HA3 0.623 4.583 3.960 -0.000 0.000 0.289 25 G C -0.621 174.269 174.900 -0.018 0.000 1.341 25 G CA -0.480 44.612 45.100 -0.013 0.000 0.932 25 G HN 0.654 nan 8.290 nan 0.000 0.481 26 K N -0.852 119.535 120.400 -0.021 0.000 3.844 26 K HA 0.491 4.811 4.320 -0.000 0.000 0.187 26 K C 1.084 177.665 176.600 -0.031 0.000 1.145 26 K CA -0.340 55.933 56.287 -0.023 0.000 1.712 26 K CB -0.147 32.342 32.500 -0.019 0.000 2.385 26 K HN 0.228 nan 8.250 nan 0.000 0.570 27 V N 1.616 121.512 119.914 -0.031 0.000 3.803 27 V HA -0.087 4.033 4.120 -0.000 0.000 0.300 27 V C 0.654 176.723 176.094 -0.041 0.000 1.111 27 V CA 0.755 63.033 62.300 -0.037 0.000 1.189 27 V CB 0.350 32.155 31.823 -0.031 0.000 1.118 27 V HN 0.901 nan 8.190 nan 0.000 0.486 28 K N -0.781 119.592 120.400 -0.044 0.000 2.612 28 K HA 0.145 4.465 4.320 -0.000 0.000 0.177 28 K C -0.130 176.447 176.600 -0.039 0.000 1.333 28 K CA -0.358 55.902 56.287 -0.046 0.000 1.120 28 K CB -0.104 32.362 32.500 -0.056 0.000 1.121 28 K HN 0.548 nan 8.250 nan 0.000 0.556 29 E N 1.672 121.851 120.200 -0.034 0.000 2.160 29 E HA -0.168 4.182 4.350 -0.000 0.000 0.180 29 E C 0.025 176.612 176.600 -0.021 0.000 1.452 29 E CA 0.774 57.160 56.400 -0.024 0.000 0.683 29 E CB -2.020 27.669 29.700 -0.018 0.000 1.072 29 E HN 0.318 nan 8.360 nan 0.000 0.332 30 V N 0.956 120.852 119.914 -0.030 0.000 3.099 30 V HA -0.256 3.864 4.120 -0.000 0.000 0.283 30 V C 1.824 177.924 176.094 0.009 0.000 1.363 30 V CA 0.539 62.828 62.300 -0.019 0.000 1.422 30 V CB 0.163 31.971 31.823 -0.024 0.000 0.944 30 V HN 0.363 nan 8.190 nan 0.000 0.527 31 L N 4.007 125.245 121.223 0.026 0.000 2.129 31 L HA 0.181 4.521 4.340 -0.000 0.000 0.200 31 L C -0.158 176.733 176.870 0.034 0.000 1.159 31 L CA 1.750 56.608 54.840 0.030 0.000 0.795 31 L CB -2.055 40.027 42.059 0.039 0.000 0.951 31 L HN 0.717 nan 8.230 nan 0.000 0.463 32 P HA 0.187 nan 4.420 nan 0.000 0.320 32 P C 0.650 177.973 177.300 0.039 0.000 1.517 32 P CA 0.056 63.162 63.100 0.010 0.000 1.347 32 P CB 0.540 32.182 31.700 -0.097 0.000 1.624 33 K N 0.874 121.297 120.400 0.038 0.000 2.113 33 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 33 K C 1.905 178.544 176.600 0.064 0.000 1.047 33 K CA 1.352 57.663 56.287 0.039 0.000 0.928 33 K CB -0.025 32.491 32.500 0.028 0.000 0.716 33 K HN 0.125 nan 8.250 nan 0.000 0.446 34 K N -0.384 120.066 120.400 0.084 0.000 2.358 34 K HA -0.033 4.287 4.320 -0.000 0.000 0.197 34 K C -0.831 175.903 176.600 0.222 0.000 1.025 34 K CA -0.221 56.133 56.287 0.112 0.000 1.104 34 K CB 0.262 32.810 32.500 0.080 0.000 0.855 34 K HN 0.083 nan 8.250 nan 0.000 0.531 35 Y N -0.533 119.784 120.300 0.029 0.000 3.004 35 Y HA -0.340 4.210 4.550 -0.000 0.000 0.160 35 Y C -1.128 174.857 175.900 0.142 0.000 1.739 35 Y CA 0.286 58.410 58.100 0.040 0.000 0.959 35 Y CB -1.211 37.261 38.460 0.020 0.000 1.460 35 Y HN 0.183 nan 8.280 nan 0.000 0.385 36 A N 1.052 123.904 122.820 0.053 0.000 2.602 36 A HA 0.892 5.212 4.320 -0.000 0.000 0.290 36 A C -0.444 177.134 177.584 -0.010 0.000 1.114 36 A CA -0.363 51.707 52.037 0.055 0.000 0.683 36 A CB 0.956 20.028 19.000 0.121 0.000 1.281 36 A HN 1.260 nan 8.150 nan 0.000 0.416 37 V N -2.222 117.683 119.914 -0.015 0.000 3.770 37 V HA 0.735 4.855 4.120 -0.000 0.000 0.288 37 V C 0.313 176.391 176.094 -0.028 0.000 1.291 37 V CA -0.485 61.791 62.300 -0.041 0.000 0.948 37 V CB 0.807 32.593 31.823 -0.061 0.000 1.269 37 V HN 0.843 nan 8.190 nan 0.000 0.469 38 I N -2.475 118.069 120.570 -0.043 0.000 4.578 38 I HA 0.249 4.419 4.170 -0.000 0.000 0.296 38 I C 1.294 177.370 176.117 -0.068 0.000 1.136 38 I CA 1.257 62.527 61.300 -0.049 0.000 1.344 38 I CB 0.584 38.560 38.000 -0.039 0.000 1.712 38 I HN 0.663 nan 8.210 nan 0.000 0.460 39 V N 2.194 122.072 119.914 -0.060 0.000 0.689 39 V HA -0.386 3.734 4.120 -0.000 0.000 0.092 39 V C 1.084 177.138 176.094 -0.066 0.000 0.794 39 V CA 2.371 64.635 62.300 -0.061 0.000 3.101 39 V CB -1.065 30.717 31.823 -0.068 0.000 0.198 39 V HN 0.555 nan 8.190 nan 0.000 0.106 40 E N -0.118 120.030 120.200 -0.086 0.000 2.642 40 E HA 0.242 4.592 4.350 -0.000 0.000 0.206 40 E C 1.111 177.619 176.600 -0.152 0.000 0.939 40 E CA 0.847 57.197 56.400 -0.083 0.000 1.372 40 E CB 0.344 30.021 29.700 -0.038 0.000 1.334 40 E HN 0.824 nan 8.360 nan 0.000 0.709 41 G N 2.220 110.867 108.800 -0.256 0.000 2.887 41 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.189 41 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.189 41 G C 0.719 174.928 174.900 -1.153 0.000 1.467 41 G CA 0.973 45.692 45.100 -0.635 0.000 0.818 41 G HN 0.051 nan 8.290 nan 0.000 0.641 42 V N 0.931 120.070 119.914 -1.292 0.000 2.763 42 V HA 0.222 4.342 4.120 -0.000 0.000 0.306 42 V C 0.376 176.311 176.094 -0.264 0.000 1.059 42 V CA 0.855 62.705 62.300 -0.750 0.000 1.138 42 V CB 1.014 32.657 31.823 -0.300 0.000 0.940 42 V HN 0.592 nan 8.190 nan 0.000 0.489 43 N N 0.772 119.434 118.700 -0.063 0.000 1.938 43 N HA 0.311 5.051 4.740 -0.000 0.000 0.225 43 N C -0.043 175.494 175.510 0.045 0.000 1.400 43 N CA -0.414 52.632 53.050 -0.008 0.000 0.772 43 N CB 0.057 38.547 38.487 0.005 0.000 1.124 43 N HN 0.653 nan 8.380 nan 0.000 0.513 44 I N 1.434 122.049 120.570 0.075 0.000 3.354 44 I HA -0.264 3.906 4.170 -0.000 0.000 0.358 44 I C 0.504 176.668 176.117 0.079 0.000 1.100 44 I CA 0.622 61.973 61.300 0.085 0.000 1.617 44 I CB 0.090 38.139 38.000 0.081 0.000 1.203 44 I HN -0.173 nan 8.210 nan 0.000 0.469 45 V N 7.054 127.027 119.914 0.098 0.000 3.185 45 V HA 0.130 4.250 4.120 -0.000 0.000 0.305 45 V C 0.754 176.928 176.094 0.134 0.000 1.090 45 V CA 0.071 62.454 62.300 0.138 0.000 1.107 45 V CB 1.150 33.076 31.823 0.172 0.000 1.061 45 V HN 0.730 nan 8.190 nan 0.000 0.480 46 K N 1.274 121.763 120.400 0.149 0.000 3.064 46 K HA 0.520 4.840 4.320 -0.000 0.000 0.289 46 K C -0.086 176.504 176.600 -0.017 0.000 0.975 46 K CA -0.571 55.739 56.287 0.038 0.000 1.380 46 K CB 0.410 32.871 32.500 -0.066 0.000 3.395 46 K HN 0.635 nan 8.250 nan 0.000 1.073 47 K N -1.217 118.957 120.400 -0.375 0.000 2.353 47 K HA 0.246 4.566 4.320 -0.000 0.000 0.168 47 K C -0.319 175.935 176.600 -0.576 0.000 1.921 47 K CA 0.084 56.019 56.287 -0.586 0.000 1.081 47 K CB -0.524 31.917 32.500 -0.098 0.000 1.821 47 K HN 0.393 nan 8.250 nan 0.000 0.527 48 A N 1.631 124.222 122.820 -0.382 0.000 2.592 48 A HA 0.221 4.541 4.320 -0.000 0.000 0.250 48 A C 0.839 178.284 177.584 -0.231 0.000 1.017 48 A CA 0.572 52.463 52.037 -0.244 0.000 0.794 48 A CB -0.174 18.725 19.000 -0.168 0.000 0.917 48 A HN 0.187 nan 8.150 nan 0.000 0.515 49 V N 3.878 123.706 119.914 -0.145 0.000 3.376 49 V HA 0.244 4.364 4.120 -0.000 0.000 0.313 49 V C 0.643 176.692 176.094 -0.075 0.000 1.393 49 V CA 0.475 62.719 62.300 -0.095 0.000 1.125 49 V CB -1.893 29.894 31.823 -0.060 0.000 1.037 49 V HN 1.048 nan 8.190 nan 0.000 0.440 50 R N -2.051 118.399 120.500 -0.083 0.000 4.385 50 R HA -0.125 4.215 4.340 -0.000 0.000 0.315 50 R C 0.587 176.840 176.300 -0.078 0.000 0.752 50 R CA 0.254 56.307 56.100 -0.079 0.000 1.136 50 R CB -0.771 29.470 30.300 -0.099 0.000 1.889 50 R HN -0.041 nan 8.270 nan 0.000 0.519 51 V N 0.497 120.365 119.914 -0.076 0.000 2.380 51 V HA -0.202 3.918 4.120 -0.000 0.000 0.251 51 V C 0.982 177.033 176.094 -0.073 0.000 1.063 51 V CA 2.355 64.616 62.300 -0.066 0.000 1.055 51 V CB -0.503 31.284 31.823 -0.060 0.000 0.657 51 V HN 0.818 nan 8.190 nan 0.000 0.455 52 S N -2.718 112.922 115.700 -0.100 0.000 2.333 52 S HA 0.321 4.791 4.470 -0.000 0.000 0.208 52 S C -2.516 171.993 174.600 -0.152 0.000 0.911 52 S CA -0.925 57.214 58.200 -0.101 0.000 1.075 52 S CB 1.003 64.150 63.200 -0.088 0.000 1.293 52 S HN 0.151 nan 8.310 nan 0.000 0.396 53 P HA -0.188 nan 4.420 nan 0.000 0.072 53 P C -0.169 176.988 177.300 -0.238 0.000 0.894 53 P CA 0.902 63.909 63.100 -0.155 0.000 0.979 53 P CB -0.495 31.157 31.700 -0.080 0.000 1.785 54 K N 1.872 122.016 120.400 -0.427 0.000 2.419 54 K HA -0.013 4.307 4.320 -0.000 0.000 0.282 54 K C -0.355 175.676 176.600 -0.947 0.000 1.056 54 K CA -0.251 55.682 56.287 -0.589 0.000 1.035 54 K CB -0.498 31.560 32.500 -0.738 0.000 0.921 54 K HN 0.246 nan 8.250 nan 0.000 0.472 55 Y N 0.854 121.151 120.300 -0.005 0.000 2.680 55 Y HA -0.267 4.283 4.550 -0.000 0.000 0.041 55 Y C -2.128 173.769 175.900 -0.005 0.000 1.876 55 Y CA -0.770 57.328 58.100 -0.004 0.000 1.286 55 Y CB -2.002 36.456 38.460 -0.004 0.000 1.942 55 Y HN 0.735 nan 8.280 nan 0.000 0.280 56 P HA -0.343 nan 4.420 nan 0.000 0.253 56 P C 0.819 178.135 177.300 0.027 0.000 0.872 56 P CA 2.491 65.619 63.100 0.047 0.000 1.093 56 P CB 0.170 31.907 31.700 0.062 0.000 0.776 57 Q N -1.297 118.528 119.800 0.041 0.000 2.418 57 Q HA 0.349 4.689 4.340 -0.000 0.000 0.178 57 Q C 1.439 177.452 176.000 0.021 0.000 1.141 57 Q CA 0.799 56.616 55.803 0.023 0.000 1.190 57 Q CB -0.490 28.272 28.738 0.039 0.000 1.658 57 Q HN 0.587 nan 8.270 nan 0.000 0.626 58 G N -1.872 106.923 108.800 -0.009 0.000 3.738 58 G HA2 0.425 4.385 3.960 -0.000 0.000 0.241 58 G HA3 0.425 4.385 3.960 -0.000 0.000 0.241 58 G C 0.016 174.897 174.900 -0.032 0.000 1.068 58 G CA 0.288 45.378 45.100 -0.016 0.000 0.899 58 G HN 0.835 nan 8.290 nan 0.000 0.519 59 G N -0.672 108.110 108.800 -0.030 0.000 3.069 59 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 59 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 59 G C -0.467 174.405 174.900 -0.048 0.000 1.161 59 G CA -0.554 44.546 45.100 -0.001 0.000 0.804 59 G HN 0.391 nan 8.290 nan 0.000 0.608 60 F N 1.882 121.843 119.950 0.018 0.000 2.772 60 F HA 0.331 4.858 4.527 -0.000 0.000 0.316 60 F C 1.914 177.724 175.800 0.016 0.000 1.114 60 F CA -0.569 57.440 58.000 0.016 0.000 1.191 60 F CB 0.318 39.327 39.000 0.015 0.000 1.065 60 F HN 0.426 nan 8.300 nan 0.000 0.534 61 I N -0.079 120.608 120.570 0.194 0.000 2.429 61 I HA 0.033 4.203 4.170 -0.000 0.000 0.247 61 I C 0.397 176.575 176.117 0.101 0.000 1.099 61 I CA 1.110 62.486 61.300 0.126 0.000 1.422 61 I CB -0.349 37.700 38.000 0.081 0.000 1.112 61 I HN 0.064 nan 8.210 nan 0.000 0.430 62 E N -0.068 120.175 120.200 0.071 0.000 7.861 62 E HA -0.073 4.277 4.350 -0.000 0.000 0.549 62 E C -0.444 176.172 176.600 0.026 0.000 1.413 62 E CA 0.299 56.725 56.400 0.043 0.000 2.757 62 E CB -0.393 29.341 29.700 0.057 0.000 0.918 62 E HN 0.182 nan 8.360 nan 0.000 0.262 63 K N 0.977 121.385 120.400 0.013 0.000 2.258 63 K HA 0.581 4.901 4.320 -0.000 0.000 0.236 63 K C -0.497 176.098 176.600 -0.009 0.000 1.008 63 K CA -1.053 55.234 56.287 0.001 0.000 0.869 63 K CB 0.853 33.351 32.500 -0.004 0.000 1.171 63 K HN 0.331 nan 8.250 nan 0.000 0.447 64 E N 0.553 120.738 120.200 -0.026 0.000 2.422 64 E HA 0.160 4.510 4.350 -0.000 0.000 0.260 64 E C -0.442 176.129 176.600 -0.048 0.000 1.108 64 E CA -0.089 56.279 56.400 -0.054 0.000 0.943 64 E CB 0.411 30.069 29.700 -0.070 0.000 0.961 64 E HN 0.570 nan 8.360 nan 0.000 0.443 65 A N 2.452 125.229 122.820 -0.072 0.000 2.294 65 A HA 0.491 4.811 4.320 -0.000 0.000 0.330 65 A C -1.760 175.796 177.584 -0.046 0.000 1.133 65 A CA -1.394 50.617 52.037 -0.044 0.000 0.836 65 A CB 0.304 19.285 19.000 -0.031 0.000 1.190 65 A HN 0.457 nan 8.150 nan 0.000 0.492 66 P HA -0.058 nan 4.420 nan 0.000 0.208 66 P C 0.084 177.390 177.300 0.010 0.000 1.180 66 P CA 1.686 64.787 63.100 0.003 0.000 0.935 66 P CB -0.451 31.262 31.700 0.021 0.000 0.785 67 L N -5.030 116.212 121.223 0.032 0.000 1.299 67 L HA -0.197 4.143 4.340 -0.000 0.000 0.392 67 L C 0.490 177.439 176.870 0.131 0.000 1.003 67 L CA 0.463 55.340 54.840 0.063 0.000 1.227 67 L CB -2.264 39.804 42.059 0.014 0.000 0.619 67 L HN 0.282 nan 8.230 nan 0.000 0.333 68 H N 3.453 122.557 119.070 0.055 0.000 1.930 68 H HA 0.063 4.619 4.556 -0.000 0.000 0.321 68 H C 1.195 176.569 175.328 0.076 0.000 2.419 68 H CA 1.867 57.972 56.048 0.096 0.000 1.226 68 H CB 0.311 30.144 29.762 0.118 0.000 1.601 68 H HN 0.986 nan 8.280 nan 0.000 0.590 69 A N -1.411 121.381 122.820 -0.046 0.000 1.996 69 A HA 0.065 4.385 4.320 -0.000 0.000 0.185 69 A C 1.846 179.366 177.584 -0.106 0.000 1.803 69 A CA 0.510 52.451 52.037 -0.159 0.000 1.335 69 A CB -0.400 18.365 19.000 -0.390 0.000 1.486 69 A HN 0.451 nan 8.150 nan 0.000 0.408 70 S N 0.267 115.883 115.700 -0.140 0.000 2.461 70 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 70 S C 1.813 176.431 174.600 0.031 0.000 1.005 70 S CA 1.233 59.421 58.200 -0.020 0.000 0.942 70 S CB -0.270 62.931 63.200 0.002 0.000 0.776 70 S HN 0.451 nan 8.310 nan 0.000 0.514 71 K N 1.124 121.564 120.400 0.066 0.000 2.103 71 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 71 K C 1.198 177.827 176.600 0.047 0.000 1.048 71 K CA 1.142 57.479 56.287 0.084 0.000 0.930 71 K CB -0.842 31.729 32.500 0.119 0.000 0.716 71 K HN 0.512 nan 8.250 nan 0.000 0.444 72 V N -0.510 119.415 119.914 0.018 0.000 2.850 72 V HA 0.498 4.618 4.120 -0.000 0.000 0.315 72 V C -0.650 175.436 176.094 -0.014 0.000 1.064 72 V CA -1.079 61.221 62.300 0.001 0.000 0.979 72 V CB 1.834 33.648 31.823 -0.016 0.000 1.039 72 V HN 0.111 nan 8.190 nan 0.000 0.452 73 R N 3.549 124.041 120.500 -0.013 0.000 2.686 73 R HA 0.603 4.943 4.340 -0.000 0.000 0.286 73 R C -2.817 173.467 176.300 -0.026 0.000 0.969 73 R CA -1.957 54.132 56.100 -0.018 0.000 0.898 73 R CB 2.394 32.691 30.300 -0.006 0.000 1.183 73 R HN 0.619 nan 8.270 nan 0.000 0.456 74 P HA 0.270 nan 4.420 nan 0.000 0.274 74 P C -0.667 176.619 177.300 -0.023 0.000 1.246 74 P CA -0.191 62.888 63.100 -0.036 0.000 0.795 74 P CB 1.331 33.003 31.700 -0.046 0.000 1.006 75 I N -0.695 119.862 120.570 -0.021 0.000 2.842 75 I HA 0.527 4.697 4.170 -0.000 0.000 0.297 75 I C -1.997 174.111 176.117 -0.014 0.000 1.380 75 I CA -0.522 60.769 61.300 -0.015 0.000 1.018 75 I CB 1.851 39.845 38.000 -0.010 0.000 1.311 75 I HN 0.513 nan 8.210 nan 0.000 0.439 76 C N 5.906 125.199 119.300 -0.011 0.000 3.289 76 C HA 0.417 4.877 4.460 -0.000 0.000 0.354 76 C C -2.430 172.555 174.990 -0.009 0.000 1.201 76 C CA -0.061 58.950 59.018 -0.011 0.000 1.199 76 C CB 1.965 29.697 27.740 -0.013 0.000 1.511 76 C HN 0.808 nan 8.230 nan 0.000 0.506 77 P HA -0.236 nan 4.420 nan 0.000 0.016 77 P C -0.031 177.266 177.300 -0.006 0.000 0.828 77 P CA 2.299 65.395 63.100 -0.007 0.000 1.034 77 P CB -0.560 31.136 31.700 -0.007 0.000 1.906 78 A N -3.180 119.636 122.820 -0.005 0.000 3.124 78 A HA 0.562 4.882 4.320 -0.000 0.000 0.081 78 A C -1.279 176.303 177.584 -0.004 0.000 1.428 78 A CA 0.417 52.452 52.037 -0.004 0.000 2.137 78 A CB 0.254 19.251 19.000 -0.004 0.000 2.180 78 A HN 0.349 nan 8.150 nan 0.000 0.944 79 C N -1.839 117.458 119.300 -0.003 0.000 3.072 79 C HA 0.698 5.158 4.460 -0.000 0.000 0.400 79 C C 0.958 175.947 174.990 -0.002 0.000 1.075 79 C CA -0.624 58.392 59.018 -0.003 0.000 1.272 79 C CB 0.202 27.942 27.740 -0.000 0.000 1.670 79 C HN 2.952 nan 8.230 nan 0.000 0.516 80 G N 2.608 111.405 108.800 -0.004 0.000 2.588 80 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.273 80 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.273 80 G C -0.028 174.869 174.900 -0.005 0.000 1.211 80 G CA 0.441 45.538 45.100 -0.004 0.000 0.958 80 G HN 1.481 nan 8.290 nan 0.000 0.543 81 K N 0.252 120.650 120.400 -0.002 0.000 7.510 81 K HA -0.155 4.165 4.320 -0.000 0.000 0.590 81 K C -2.016 174.582 176.600 -0.003 0.000 2.589 81 K CA 0.724 57.009 56.287 -0.002 0.000 2.013 81 K CB -0.495 32.003 32.500 -0.002 0.000 1.993 81 K HN 0.509 nan 8.250 nan 0.000 0.280 82 P HA -0.101 nan 4.420 nan 0.000 0.279 82 P C -0.347 176.951 177.300 -0.004 0.000 1.278 82 P CA 0.312 63.411 63.100 -0.000 0.000 0.846 82 P CB 0.298 32.000 31.700 0.003 0.000 1.218 83 T N -3.606 110.946 114.554 -0.003 0.000 3.187 83 T HA 0.473 4.823 4.350 -0.000 0.000 0.328 83 T C -0.162 174.538 174.700 -0.001 0.000 0.951 83 T CA -0.986 61.111 62.100 -0.005 0.000 1.049 83 T CB 0.734 69.595 68.868 -0.012 0.000 1.015 83 T HN 0.105 nan 8.240 nan 0.000 0.461 84 R N 1.290 121.790 120.500 0.000 0.000 2.716 84 R HA 0.851 5.191 4.340 -0.000 0.000 0.202 84 R C -0.109 176.194 176.300 0.004 0.000 1.114 84 R CA -0.784 55.318 56.100 0.003 0.000 1.084 84 R CB 0.286 30.588 30.300 0.003 0.000 1.282 84 R HN 0.506 nan 8.270 nan 0.000 0.506 85 V N -0.964 118.954 119.914 0.006 0.000 3.206 85 V HA 0.555 4.675 4.120 -0.000 0.000 0.305 85 V C -0.628 175.472 176.094 0.010 0.000 1.257 85 V CA -1.032 61.273 62.300 0.009 0.000 1.057 85 V CB 2.311 34.141 31.823 0.012 0.000 1.075 85 V HN 0.604 nan 8.190 nan 0.000 0.443 86 R N -0.380 120.129 120.500 0.014 0.000 2.764 86 R HA 0.395 4.735 4.340 -0.000 0.000 0.270 86 R C 0.457 176.776 176.300 0.031 0.000 1.014 86 R CA -0.518 55.593 56.100 0.018 0.000 0.904 86 R CB 2.501 32.808 30.300 0.012 0.000 1.236 86 R HN 0.915 nan 8.270 nan 0.000 0.466 87 K N 0.947 121.373 120.400 0.043 0.000 2.025 87 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 87 K C 0.283 176.942 176.600 0.099 0.000 1.049 87 K CA 1.245 57.578 56.287 0.076 0.000 0.933 87 K CB 0.035 32.599 32.500 0.107 0.000 0.714 87 K HN 0.446 nan 8.250 nan 0.000 0.438 88 K N -2.085 118.371 120.400 0.092 0.000 3.529 88 K HA -0.215 4.105 4.320 -0.000 0.000 0.313 88 K C -0.307 176.424 176.600 0.218 0.000 1.316 88 K CA 0.988 57.338 56.287 0.105 0.000 0.988 88 K CB -1.990 30.553 32.500 0.071 0.000 1.252 88 K HN 0.386 nan 8.250 nan 0.000 0.438 89 F N -1.946 118.004 119.950 -0.000 0.000 3.084 89 F HA -0.270 4.257 4.527 -0.000 0.000 0.286 89 F C 0.539 176.338 175.800 -0.000 0.000 0.855 89 F CA 1.666 59.666 58.000 -0.000 0.000 1.091 89 F CB -1.119 37.881 39.000 -0.000 0.000 1.177 89 F HN 0.229 nan 8.300 nan 0.000 0.542 90 L N -5.732 115.546 121.223 0.092 0.000 3.583 90 L HA 0.275 4.615 4.340 -0.000 0.000 0.402 90 L C 0.579 177.463 176.870 0.023 0.000 0.981 90 L CA 0.211 55.065 54.840 0.023 0.000 1.807 90 L CB -0.609 41.470 42.059 0.034 0.000 2.565 90 L HN -0.038 nan 8.230 nan 0.000 0.547 91 E N 0.353 120.577 120.200 0.040 0.000 4.452 91 E HA 0.501 4.851 4.350 -0.000 0.000 0.189 91 E C -0.819 175.800 176.600 0.031 0.000 1.163 91 E CA -0.316 56.101 56.400 0.028 0.000 0.841 91 E CB 0.648 30.363 29.700 0.026 0.000 2.367 91 E HN 0.153 nan 8.360 nan 0.000 0.483 92 N N 0.155 118.872 118.700 0.028 0.000 3.429 92 N HA 0.202 4.942 4.740 -0.000 0.000 0.221 92 N C -1.275 174.246 175.510 0.020 0.000 1.195 92 N CA 0.128 53.194 53.050 0.026 0.000 0.938 92 N CB 1.105 39.605 38.487 0.021 0.000 1.609 92 N HN 0.425 nan 8.380 nan 0.000 0.704 93 G N 1.151 109.963 108.800 0.019 0.000 2.552 93 G HA2 0.646 4.606 3.960 -0.000 0.000 0.324 93 G HA3 0.646 4.606 3.960 -0.000 0.000 0.324 93 G C -0.901 174.004 174.900 0.008 0.000 1.217 93 G CA -0.743 44.364 45.100 0.012 0.000 0.989 93 G HN 0.515 nan 8.290 nan 0.000 0.490 94 K N 0.870 121.271 120.400 0.002 0.000 2.521 94 K HA 0.476 4.796 4.320 -0.000 0.000 0.248 94 K C -0.291 176.306 176.600 -0.004 0.000 0.978 94 K CA -0.827 55.459 56.287 -0.001 0.000 0.947 94 K CB 2.102 34.600 32.500 -0.005 0.000 1.165 94 K HN 0.197 nan 8.250 nan 0.000 0.445 95 K N 2.633 123.032 120.400 -0.003 0.000 2.488 95 K HA 0.426 4.746 4.320 -0.000 0.000 0.255 95 K C 0.504 177.101 176.600 -0.006 0.000 1.036 95 K CA -0.611 55.673 56.287 -0.005 0.000 0.990 95 K CB 0.577 33.074 32.500 -0.005 0.000 1.304 95 K HN 0.494 nan 8.250 nan 0.000 0.505 96 I N -0.121 120.446 120.570 -0.007 0.000 4.883 96 I HA 0.262 4.432 4.170 -0.000 0.000 0.180 96 I C 0.366 176.480 176.117 -0.004 0.000 1.223 96 I CA -0.852 60.444 61.300 -0.006 0.000 1.616 96 I CB 0.088 38.083 38.000 -0.008 0.000 1.401 96 I HN 0.227 nan 8.210 nan 0.000 0.487 97 R N 1.155 121.652 120.500 -0.004 0.000 2.937 97 R HA 0.455 4.795 4.340 -0.000 0.000 0.264 97 R C -1.339 174.959 176.300 -0.004 0.000 1.334 97 R CA -0.768 55.330 56.100 -0.003 0.000 1.516 97 R CB -0.923 29.375 30.300 -0.002 0.000 1.187 97 R HN 0.402 nan 8.270 nan 0.000 0.609 98 V N 3.145 123.056 119.914 -0.005 0.000 5.931 98 V HA -0.312 3.808 4.120 -0.000 0.000 0.317 98 V C 0.088 176.178 176.094 -0.007 0.000 0.562 98 V CA 0.921 63.217 62.300 -0.006 0.000 1.035 98 V CB -2.552 29.267 31.823 -0.006 0.000 1.148 98 V HN 0.824 nan 8.190 nan 0.000 0.523 99 C N -0.117 119.179 119.300 -0.008 0.000 3.975 99 C HA 0.977 5.437 4.460 -0.000 0.000 0.235 99 C C 0.664 175.649 174.990 -0.009 0.000 4.923 99 C CA 0.744 59.758 59.018 -0.008 0.000 1.452 99 C CB 0.868 28.604 27.740 -0.008 0.000 5.065 99 C HN 2.218 nan 8.230 nan 0.000 0.455 100 A N -0.150 122.664 122.820 -0.009 0.000 2.645 100 A HA 0.603 4.923 4.320 -0.000 0.000 0.291 100 A C -1.007 176.572 177.584 -0.009 0.000 1.030 100 A CA 0.585 52.617 52.037 -0.008 0.000 0.566 100 A CB -0.682 18.313 19.000 -0.009 0.000 1.527 100 A HN 1.090 nan 8.150 nan 0.000 0.684 101 K N -2.354 118.041 120.400 -0.008 0.000 1.868 101 K HA 0.038 4.358 4.320 -0.000 0.000 0.621 101 K C -0.010 176.583 176.600 -0.013 0.000 1.681 101 K CA 1.984 58.265 56.287 -0.009 0.000 1.266 101 K CB -0.888 31.606 32.500 -0.010 0.000 2.009 101 K HN 2.675 nan 8.250 nan 0.000 0.684 102 C N 0.000 119.291 119.300 -0.015 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