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 1yij_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.710 176.600 0.184 0.000 1.382 7 E CA 0.000 56.539 56.400 0.232 0.000 0.976 7 E CB 0.000 29.799 29.700 0.165 0.000 0.812 8 R N 0.925 121.557 120.500 0.220 0.000 2.765 8 R HA 0.477 4.817 4.340 0.000 0.000 0.277 8 R C -1.988 174.413 176.300 0.169 0.000 1.028 8 R CA -0.868 55.322 56.100 0.150 0.000 0.860 8 R CB 0.808 31.161 30.300 0.088 0.000 1.270 8 R HN 0.182 nan 8.270 nan 0.000 0.484 9 V N 1.850 121.827 119.914 0.104 0.000 2.481 9 V HA 0.581 4.701 4.120 0.000 0.000 0.286 9 V C -0.415 175.728 176.094 0.082 0.000 1.042 9 V CA -0.432 61.919 62.300 0.086 0.000 0.928 9 V CB 1.558 33.411 31.823 0.050 0.000 0.986 9 V HN 0.521 nan 8.190 nan 0.000 0.462 10 V N 3.081 123.047 119.914 0.086 0.000 2.925 10 V HA 0.466 4.586 4.120 0.000 0.000 0.311 10 V C -0.137 175.956 176.094 -0.001 0.000 1.104 10 V CA -0.619 61.719 62.300 0.064 0.000 0.954 10 V CB 2.688 34.608 31.823 0.163 0.000 1.022 10 V HN 0.849 nan 8.190 nan 0.000 0.427 11 T N 5.501 120.034 114.554 -0.036 0.000 2.743 11 T HA 0.530 4.880 4.350 0.000 0.000 0.292 11 T C -0.226 174.371 174.700 -0.173 0.000 0.972 11 T CA -0.172 61.884 62.100 -0.074 0.000 0.967 11 T CB 0.227 69.069 68.868 -0.043 0.000 0.926 11 T HN 0.332 nan 8.240 nan 0.000 0.459 12 I N 6.793 127.219 120.570 -0.241 0.000 2.315 12 I HA 0.304 4.474 4.170 0.000 0.000 0.291 12 I C -2.150 173.853 176.117 -0.190 0.000 1.006 12 I CA -3.186 57.875 61.300 -0.399 0.000 1.265 12 I CB 0.927 38.697 38.000 -0.384 0.000 1.387 12 I HN 0.291 nan 8.210 nan 0.000 0.475 13 P HA 0.292 nan 4.420 nan 0.000 0.286 13 P C -0.246 177.032 177.300 -0.037 0.000 1.269 13 P CA -0.336 62.736 63.100 -0.047 0.000 0.787 13 P CB 1.593 33.293 31.700 0.001 0.000 0.920 14 L N 3.832 125.033 121.223 -0.038 0.000 3.062 14 L HA 0.293 4.633 4.340 0.000 0.000 0.255 14 L C 2.179 179.032 176.870 -0.029 0.000 1.274 14 L CA -0.300 54.519 54.840 -0.035 0.000 1.047 14 L CB -0.296 41.732 42.059 -0.051 0.000 1.402 14 L HN 0.329 nan 8.230 nan 0.000 0.550 15 R N -1.582 118.908 120.500 -0.016 0.000 2.189 15 R HA -0.075 4.265 4.340 0.000 0.000 0.223 15 R C 0.480 176.773 176.300 -0.012 0.000 1.092 15 R CA 1.040 57.132 56.100 -0.014 0.000 0.989 15 R CB -0.238 30.058 30.300 -0.005 0.000 0.876 15 R HN 0.136 nan 8.270 nan 0.000 0.457 16 D N 1.073 121.469 120.400 -0.006 0.000 2.352 16 D HA 0.069 4.709 4.640 0.000 0.000 0.232 16 D C 1.129 177.419 176.300 -0.017 0.000 1.055 16 D CA 0.769 54.766 54.000 -0.005 0.000 0.891 16 D CB 0.648 41.453 40.800 0.008 0.000 0.897 16 D HN 0.470 nan 8.370 nan 0.000 0.529 17 A N 0.001 122.802 122.820 -0.030 0.000 2.178 17 A HA 0.022 4.342 4.320 0.000 0.000 0.211 17 A C 1.960 179.515 177.584 -0.049 0.000 1.157 17 A CA 0.075 52.083 52.037 -0.048 0.000 0.780 17 A CB 0.007 18.965 19.000 -0.070 0.000 0.828 17 A HN 0.052 nan 8.150 nan 0.000 0.476 18 R N -0.375 120.104 120.500 -0.035 0.000 2.276 18 R HA 0.089 4.429 4.340 0.000 0.000 0.203 18 R C 2.040 178.327 176.300 -0.021 0.000 1.017 18 R CA 0.774 56.856 56.100 -0.029 0.000 1.010 18 R CB -0.183 30.104 30.300 -0.021 0.000 0.900 18 R HN 0.456 nan 8.270 nan 0.000 0.469 19 A N 1.051 123.859 122.820 -0.020 0.000 2.016 19 A HA -0.082 4.238 4.320 0.000 0.000 0.217 19 A C 0.897 178.471 177.584 -0.016 0.000 1.162 19 A CA 0.430 52.459 52.037 -0.013 0.000 0.662 19 A CB 0.017 19.011 19.000 -0.010 0.000 0.812 19 A HN 0.155 nan 8.150 nan 0.000 0.450 20 E N 0.989 121.171 120.200 -0.030 0.000 2.313 20 E HA 0.343 4.693 4.350 0.000 0.000 0.272 20 E C -2.541 174.034 176.600 -0.041 0.000 1.038 20 E CA -2.686 53.689 56.400 -0.042 0.000 0.863 20 E CB 0.595 30.255 29.700 -0.066 0.000 1.060 20 E HN 0.122 nan 8.360 nan 0.000 0.402 21 P HA -0.061 nan 4.420 nan 0.000 0.262 21 P C -0.087 177.202 177.300 -0.020 0.000 1.182 21 P CA 0.074 63.187 63.100 0.020 0.000 0.761 21 P CB 0.593 32.357 31.700 0.106 0.000 0.795 22 N N 2.626 121.351 118.700 0.042 0.000 2.069 22 N HA -0.222 4.518 4.740 0.000 0.000 0.196 22 N C 1.629 177.141 175.510 0.004 0.000 1.024 22 N CA 1.620 54.679 53.050 0.015 0.000 0.869 22 N CB -1.004 37.504 38.487 0.035 0.000 1.035 22 N HN 0.679 nan 8.380 nan 0.000 0.434 23 H N 0.257 119.302 119.070 -0.040 0.000 2.568 23 H HA 0.072 4.628 4.556 0.000 0.000 0.281 23 H C 0.028 175.324 175.328 -0.054 0.000 1.028 23 H CA 0.769 56.794 56.048 -0.038 0.000 1.199 23 H CB -0.149 29.604 29.762 -0.015 0.000 1.352 23 H HN 0.243 nan 8.280 nan 0.000 0.605 24 K N 0.505 120.640 120.400 -0.441 0.000 2.619 24 K HA 0.264 4.584 4.320 0.000 0.000 0.201 24 K C 1.440 177.869 176.600 -0.285 0.000 1.090 24 K CA -0.330 55.722 56.287 -0.393 0.000 1.063 24 K CB 1.004 33.219 32.500 -0.474 0.000 0.810 24 K HN 0.028 nan 8.250 nan 0.000 0.506 25 R N 1.149 121.495 120.500 -0.256 0.000 2.080 25 R HA -0.129 4.211 4.340 0.000 0.000 0.236 25 R C 2.311 178.425 176.300 -0.310 0.000 1.137 25 R CA 1.793 57.755 56.100 -0.230 0.000 0.943 25 R CB -0.520 29.666 30.300 -0.189 0.000 0.846 25 R HN 0.252 nan 8.270 nan 0.000 0.431 26 A N 2.049 124.561 122.820 -0.514 0.000 1.909 26 A HA -0.323 3.997 4.320 0.000 0.000 0.221 26 A C 1.623 178.918 177.584 -0.480 0.000 1.223 26 A CA 2.510 54.066 52.037 -0.801 0.000 0.658 26 A CB -0.891 16.970 19.000 -1.898 0.000 0.831 26 A HN 0.353 nan 8.150 nan 0.000 0.462 27 D N -0.795 119.415 120.400 -0.316 0.000 2.104 27 D HA -0.145 4.495 4.640 0.000 0.000 0.194 27 D C 1.902 178.177 176.300 -0.041 0.000 0.994 27 D CA 1.749 55.733 54.000 -0.027 0.000 0.830 27 D CB -0.260 40.554 40.800 0.023 0.000 0.959 27 D HN 0.437 nan 8.370 nan 0.000 0.452 28 K N 0.771 121.117 120.400 -0.090 0.000 2.147 28 K HA 0.045 4.365 4.320 0.000 0.000 0.205 28 K C 1.764 178.332 176.600 -0.053 0.000 1.049 28 K CA 1.163 57.414 56.287 -0.060 0.000 0.936 28 K CB -0.512 31.944 32.500 -0.072 0.000 0.722 28 K HN 0.092 nan 8.250 nan 0.000 0.446 29 A N 0.375 123.141 122.820 -0.090 0.000 1.845 29 A HA -0.173 4.147 4.320 0.000 0.000 0.215 29 A C 2.148 179.714 177.584 -0.030 0.000 1.195 29 A CA 2.013 54.005 52.037 -0.075 0.000 0.616 29 A CB -0.659 18.267 19.000 -0.124 0.000 0.832 29 A HN 0.369 nan 8.150 nan 0.000 0.443 30 M N -0.150 119.444 119.600 -0.011 0.000 2.331 30 M HA -0.112 4.368 4.480 0.000 0.000 0.260 30 M C 1.627 177.951 176.300 0.040 0.000 1.072 30 M CA 1.338 56.667 55.300 0.050 0.000 1.065 30 M CB -0.654 32.028 32.600 0.136 0.000 1.392 30 M HN 0.486 nan 8.290 nan 0.000 0.427 31 I N -1.936 118.649 120.570 0.025 0.000 2.585 31 I HA -0.215 3.955 4.170 0.000 0.000 0.254 31 I C 1.919 178.055 176.117 0.031 0.000 1.129 31 I CA 0.529 61.844 61.300 0.026 0.000 1.455 31 I CB -0.342 37.669 38.000 0.018 0.000 1.111 31 I HN 0.199 nan 8.210 nan 0.000 0.433 32 L N 0.771 122.009 121.223 0.025 0.000 2.042 32 L HA -0.231 4.109 4.340 0.000 0.000 0.210 32 L C 2.565 179.482 176.870 0.078 0.000 1.076 32 L CA 1.591 56.459 54.840 0.046 0.000 0.749 32 L CB -0.479 41.595 42.059 0.025 0.000 0.893 32 L HN 0.222 nan 8.230 nan 0.000 0.432 33 I N -0.392 120.205 120.570 0.045 0.000 2.163 33 I HA -0.351 3.819 4.170 0.000 0.000 0.243 33 I C 2.885 179.053 176.117 0.085 0.000 1.085 33 I CA 1.432 62.760 61.300 0.046 0.000 1.347 33 I CB -0.383 37.624 38.000 0.012 0.000 1.044 33 I HN 0.279 nan 8.210 nan 0.000 0.408 34 R N 1.184 121.718 120.500 0.056 0.000 2.096 34 R HA -0.184 4.156 4.340 0.000 0.000 0.235 34 R C 2.046 178.384 176.300 0.064 0.000 1.127 34 R CA 1.631 57.757 56.100 0.042 0.000 0.968 34 R CB -0.091 30.223 30.300 0.023 0.000 0.861 34 R HN 0.450 nan 8.270 nan 0.000 0.440 35 E N -0.804 119.443 120.200 0.078 0.000 2.107 35 E HA -0.211 4.139 4.350 0.000 0.000 0.191 35 E C 1.948 178.614 176.600 0.109 0.000 0.982 35 E CA 0.792 57.234 56.400 0.070 0.000 0.809 35 E CB -0.284 29.450 29.700 0.057 0.000 0.756 35 E HN 0.481 nan 8.360 nan 0.000 0.459 36 H N 1.568 120.689 119.070 0.085 0.000 2.299 36 H HA -0.059 4.497 4.556 0.000 0.000 0.302 36 H C 2.180 177.668 175.328 0.267 0.000 1.078 36 H CA 1.266 57.427 56.048 0.188 0.000 1.323 36 H CB -0.070 29.802 29.762 0.183 0.000 1.381 36 H HN 0.112 nan 8.280 nan 0.000 0.498 37 L N 0.341 121.776 121.223 0.353 0.000 2.046 37 L HA -0.158 4.182 4.340 0.000 0.000 0.208 37 L C 3.153 180.151 176.870 0.214 0.000 1.077 37 L CA 1.060 56.061 54.840 0.268 0.000 0.747 37 L CB -0.621 41.429 42.059 -0.014 0.000 0.896 37 L HN 0.274 nan 8.230 nan 0.000 0.432 38 A N 0.218 123.098 122.820 0.101 0.000 1.908 38 A HA -0.265 4.055 4.320 0.000 0.000 0.218 38 A C 2.427 180.041 177.584 0.050 0.000 1.181 38 A CA 2.150 54.222 52.037 0.059 0.000 0.627 38 A CB -0.442 18.570 19.000 0.021 0.000 0.818 38 A HN 0.393 nan 8.150 nan 0.000 0.445 39 K N -1.375 119.014 120.400 -0.018 0.000 2.031 39 K HA -0.152 4.168 4.320 0.000 0.000 0.205 39 K C 1.653 178.129 176.600 -0.207 0.000 1.049 39 K CA 1.290 57.478 56.287 -0.164 0.000 0.939 39 K CB -0.325 31.980 32.500 -0.324 0.000 0.717 39 K HN 0.595 nan 8.250 nan 0.000 0.438 40 H N -1.244 117.812 119.070 -0.024 0.000 2.556 40 H HA -0.010 4.546 4.556 0.000 0.000 0.268 40 H C 0.319 175.560 175.328 -0.144 0.000 0.996 40 H CA 0.755 56.752 56.048 -0.085 0.000 1.157 40 H CB 0.261 29.938 29.762 -0.141 0.000 1.355 40 H HN 0.213 nan 8.280 nan 0.000 0.597 41 F N -0.437 119.530 119.950 0.028 0.000 2.781 41 F HA 0.161 4.688 4.527 0.000 0.000 0.322 41 F C 0.865 176.658 175.800 -0.012 0.000 1.108 41 F CA -0.292 57.719 58.000 0.018 0.000 1.179 41 F CB 0.571 39.582 39.000 0.018 0.000 1.072 41 F HN -0.258 nan 8.300 nan 0.000 0.545 42 S N 0.728 116.486 115.700 0.096 0.000 3.631 42 S HA -0.116 4.354 4.470 0.000 0.000 0.366 42 S C -0.094 174.534 174.600 0.046 0.000 0.993 42 S CA 0.449 58.671 58.200 0.037 0.000 1.167 42 S CB -1.835 61.372 63.200 0.011 0.000 0.909 42 S HN 0.104 nan 8.310 nan 0.000 0.478 43 V N -0.360 119.586 119.914 0.054 0.000 3.158 43 V HA 0.521 4.641 4.120 0.000 0.000 0.311 43 V C 0.051 176.149 176.094 0.006 0.000 1.181 43 V CA -1.250 61.064 62.300 0.024 0.000 1.054 43 V CB 1.914 33.745 31.823 0.014 0.000 1.085 43 V HN 0.233 nan 8.190 nan 0.000 0.446 44 D N 0.367 120.762 120.400 -0.009 0.000 2.304 44 D HA 0.282 4.922 4.640 0.000 0.000 0.247 44 D C 1.083 177.373 176.300 -0.016 0.000 1.089 44 D CA -0.190 53.803 54.000 -0.011 0.000 0.910 44 D CB 1.072 41.864 40.800 -0.013 0.000 1.199 44 D HN 0.618 nan 8.370 nan 0.000 0.426 45 E N 0.741 120.935 120.200 -0.011 0.000 2.267 45 E HA -0.183 4.167 4.350 0.000 0.000 0.197 45 E C 0.385 176.975 176.600 -0.017 0.000 0.998 45 E CA 0.996 57.390 56.400 -0.010 0.000 0.830 45 E CB -0.029 29.669 29.700 -0.002 0.000 0.751 45 E HN 0.499 nan 8.360 nan 0.000 0.491 46 D N 0.917 121.307 120.400 -0.018 0.000 2.277 46 D HA -0.040 4.600 4.640 0.000 0.000 0.208 46 D C 1.508 177.789 176.300 -0.031 0.000 0.962 46 D CA 0.929 54.917 54.000 -0.019 0.000 0.865 46 D CB 0.086 40.877 40.800 -0.015 0.000 0.939 46 D HN 0.177 nan 8.370 nan 0.000 0.510 47 A N 0.391 123.186 122.820 -0.040 0.000 2.275 47 A HA 0.223 4.543 4.320 0.000 0.000 0.212 47 A C 0.581 178.112 177.584 -0.090 0.000 1.201 47 A CA -0.162 51.838 52.037 -0.063 0.000 0.843 47 A CB 0.214 19.175 19.000 -0.064 0.000 0.873 47 A HN 0.078 nan 8.150 nan 0.000 0.492 48 V N 1.240 121.109 119.914 -0.076 0.000 2.406 48 V HA 0.361 4.481 4.120 0.000 0.000 0.272 48 V C 0.276 176.323 176.094 -0.079 0.000 1.043 48 V CA -0.505 61.737 62.300 -0.097 0.000 0.915 48 V CB 0.837 32.614 31.823 -0.077 0.000 0.988 48 V HN 0.591 nan 8.190 nan 0.000 0.466 49 R N 5.865 126.308 120.500 -0.094 0.000 2.295 49 R HA 0.620 4.960 4.340 0.000 0.000 0.324 49 R C -1.393 174.872 176.300 -0.057 0.000 0.968 49 R CA -0.470 55.592 56.100 -0.064 0.000 0.837 49 R CB 0.886 31.151 30.300 -0.058 0.000 1.133 49 R HN 0.700 nan 8.270 nan 0.000 0.450 50 L N 4.095 125.296 121.223 -0.035 0.000 2.265 50 L HA 0.311 4.651 4.340 0.000 0.000 0.289 50 L C -0.131 176.731 176.870 -0.013 0.000 1.033 50 L CA -0.948 53.878 54.840 -0.024 0.000 0.814 50 L CB 1.355 43.410 42.059 -0.007 0.000 1.203 50 L HN 0.755 nan 8.230 nan 0.000 0.423 51 D N 5.144 125.536 120.400 -0.012 0.000 2.455 51 D HA 0.050 4.690 4.640 0.000 0.000 0.241 51 D C -1.534 174.766 176.300 -0.000 0.000 1.138 51 D CA -1.021 52.976 54.000 -0.005 0.000 0.877 51 D CB 1.270 42.070 40.800 -0.001 0.000 1.187 51 D HN 0.252 nan 8.370 nan 0.000 0.451 52 P HA -0.257 nan 4.420 nan 0.000 0.219 52 P C 1.150 178.453 177.300 0.006 0.000 1.145 52 P CA 1.509 64.605 63.100 -0.007 0.000 0.813 52 P CB -0.042 31.647 31.700 -0.019 0.000 0.771 53 S N -1.030 114.675 115.700 0.009 0.000 2.370 53 S HA -0.205 4.265 4.470 0.000 0.000 0.226 53 S C 1.916 176.533 174.600 0.028 0.000 1.033 53 S CA 1.327 59.536 58.200 0.016 0.000 1.011 53 S CB -1.640 61.567 63.200 0.012 0.000 0.852 53 S HN 0.111 nan 8.310 nan 0.000 0.457 54 I N 2.555 123.141 120.570 0.027 0.000 2.179 54 I HA -0.203 3.967 4.170 0.000 0.000 0.242 54 I C 2.862 179.025 176.117 0.078 0.000 1.088 54 I CA 1.704 63.026 61.300 0.037 0.000 1.357 54 I CB -0.749 37.265 38.000 0.024 0.000 1.051 54 I HN 0.367 nan 8.210 nan 0.000 0.409 55 N N 1.328 120.080 118.700 0.086 0.000 2.036 55 N HA -0.252 4.488 4.740 0.000 0.000 0.195 55 N C 1.735 177.379 175.510 0.223 0.000 1.037 55 N CA 1.913 55.058 53.050 0.160 0.000 0.855 55 N CB -0.134 38.384 38.487 0.052 0.000 1.033 55 N HN 0.314 nan 8.380 nan 0.000 0.423 56 E N -0.511 119.753 120.200 0.108 0.000 2.153 56 E HA -0.136 4.214 4.350 0.000 0.000 0.194 56 E C 1.904 178.585 176.600 0.135 0.000 0.988 56 E CA 0.931 57.398 56.400 0.112 0.000 0.811 56 E CB -0.199 29.529 29.700 0.046 0.000 0.746 56 E HN 0.530 nan 8.360 nan 0.000 0.466 57 A N 1.538 124.419 122.820 0.101 0.000 1.858 57 A HA -0.110 4.210 4.320 0.000 0.000 0.216 57 A C 2.407 180.037 177.584 0.076 0.000 1.190 57 A CA 1.681 53.760 52.037 0.070 0.000 0.617 57 A CB -0.661 18.364 19.000 0.042 0.000 0.827 57 A HN 0.298 nan 8.150 nan 0.000 0.443 58 A N -2.110 120.770 122.820 0.099 0.000 2.015 58 A HA -0.083 4.237 4.320 0.000 0.000 0.219 58 A C 1.748 179.312 177.584 -0.034 0.000 1.163 58 A CA 1.249 53.297 52.037 0.019 0.000 0.646 58 A CB -0.696 18.307 19.000 0.004 0.000 0.806 58 A HN 0.736 nan 8.150 nan 0.000 0.448 59 W N -0.818 120.475 121.300 -0.011 0.000 3.197 59 W HA 0.415 5.075 4.660 -0.000 0.000 0.274 59 W C 2.280 178.796 176.519 -0.006 0.000 1.297 59 W CA 0.016 57.355 57.345 -0.009 0.000 1.662 59 W CB -0.114 29.341 29.460 -0.008 0.000 1.106 59 W HN 0.367 nan 8.180 nan 0.000 0.663 60 A N 1.263 124.185 122.820 0.171 0.000 1.929 60 A HA -0.275 4.045 4.320 0.000 0.000 0.221 60 A C 1.862 179.492 177.584 0.076 0.000 1.211 60 A CA 1.893 53.992 52.037 0.103 0.000 0.657 60 A CB -0.558 18.479 19.000 0.061 0.000 0.827 60 A HN 0.376 nan 8.150 nan 0.000 0.462 61 R N -1.099 119.428 120.500 0.046 0.000 2.515 61 R HA 0.410 4.750 4.340 0.000 0.000 0.294 61 R C 0.632 176.950 176.300 0.029 0.000 1.021 61 R CA 0.377 56.494 56.100 0.028 0.000 1.081 61 R CB -0.040 30.262 30.300 0.003 0.000 1.263 61 R HN 0.791 nan 8.270 nan 0.000 0.557 62 G N 0.874 109.715 108.800 0.068 0.000 2.498 62 G HA2 -0.238 3.722 3.960 0.000 0.000 0.651 62 G HA3 -0.238 3.722 3.960 0.000 0.000 0.651 62 G C -0.290 174.590 174.900 -0.034 0.000 1.284 62 G CA -0.488 44.658 45.100 0.077 0.000 0.950 62 G HN 0.254 nan 8.290 nan 0.000 0.511 63 R N -0.154 120.313 120.500 -0.055 0.000 2.240 63 R HA 0.348 4.688 4.340 0.000 0.000 0.203 63 R C 2.331 178.454 176.300 -0.296 0.000 1.011 63 R CA 1.903 57.798 56.100 -0.342 0.000 1.007 63 R CB -0.271 29.952 30.300 -0.127 0.000 0.911 63 R HN 0.964 nan 8.270 nan 0.000 0.468 64 A N -0.355 122.379 122.820 -0.143 0.000 2.382 64 A HA 0.198 4.518 4.320 0.000 0.000 0.228 64 A C 0.053 177.580 177.584 -0.096 0.000 1.217 64 A CA -0.247 51.726 52.037 -0.107 0.000 0.923 64 A CB 0.427 19.410 19.000 -0.028 0.000 0.979 64 A HN 0.165 nan 8.150 nan 0.000 0.515 65 N N 1.422 120.064 118.700 -0.096 0.000 3.114 65 N HA 0.144 4.884 4.740 0.000 0.000 0.289 65 N C -0.955 174.501 175.510 -0.089 0.000 1.519 65 N CA 0.149 53.156 53.050 -0.071 0.000 1.026 65 N CB 0.868 39.332 38.487 -0.038 0.000 1.306 65 N HN 0.078 nan 8.380 nan 0.000 0.495 66 T N 2.542 117.024 114.554 -0.120 0.000 2.889 66 T HA 0.269 4.619 4.350 0.000 0.000 0.291 66 T C -1.856 172.798 174.700 -0.078 0.000 0.995 66 T CA -0.848 61.178 62.100 -0.123 0.000 1.092 66 T CB 1.227 69.994 68.868 -0.170 0.000 0.954 66 T HN 0.252 nan 8.240 nan 0.000 0.506 67 P HA 0.108 nan 4.420 nan 0.000 0.269 67 P C 0.646 177.918 177.300 -0.046 0.000 1.215 67 P CA -0.291 62.783 63.100 -0.043 0.000 0.780 67 P CB 0.667 32.348 31.700 -0.033 0.000 0.898 68 S N 0.540 116.218 115.700 -0.036 0.000 2.489 68 S HA 0.027 4.497 4.470 0.000 0.000 0.228 68 S C 0.670 175.248 174.600 -0.037 0.000 0.995 68 S CA 0.565 58.745 58.200 -0.035 0.000 0.934 68 S CB -0.200 62.984 63.200 -0.026 0.000 0.771 68 S HN 0.467 nan 8.310 nan 0.000 0.522 69 K N -0.219 120.158 120.400 -0.038 0.000 2.469 69 K HA 0.729 5.049 4.320 0.000 0.000 0.268 69 K C -1.682 174.890 176.600 -0.047 0.000 1.027 69 K CA -0.858 55.401 56.287 -0.046 0.000 0.893 69 K CB 2.264 34.741 32.500 -0.038 0.000 1.460 69 K HN 0.156 nan 8.250 nan 0.000 0.449 70 I N 0.996 121.531 120.570 -0.058 0.000 2.724 70 I HA 0.210 4.380 4.170 0.000 0.000 0.284 70 I C -1.579 174.507 176.117 -0.052 0.000 1.388 70 I CA -0.457 60.814 61.300 -0.047 0.000 1.081 70 I CB 1.399 39.372 38.000 -0.046 0.000 1.368 70 I HN 0.496 nan 8.210 nan 0.000 0.429 71 R N 5.611 126.093 120.500 -0.031 0.000 2.267 71 R HA 0.590 4.930 4.340 0.000 0.000 0.319 71 R C -1.007 175.285 176.300 -0.013 0.000 1.067 71 R CA -0.311 55.776 56.100 -0.021 0.000 0.936 71 R CB 1.680 31.975 30.300 -0.009 0.000 1.006 71 R HN 0.356 nan 8.270 nan 0.000 0.452 72 V N 3.903 123.812 119.914 -0.008 0.000 2.709 72 V HA 0.361 4.481 4.120 0.000 0.000 0.308 72 V C -0.764 175.348 176.094 0.029 0.000 1.062 72 V CA -0.947 61.354 62.300 0.002 0.000 0.901 72 V CB 2.015 33.830 31.823 -0.014 0.000 1.003 72 V HN 0.696 nan 8.190 nan 0.000 0.425 73 R N 4.688 125.203 120.500 0.026 0.000 2.229 73 R HA 0.789 5.129 4.340 0.000 0.000 0.332 73 R C -0.567 175.748 176.300 0.025 0.000 0.989 73 R CA -0.031 56.097 56.100 0.047 0.000 0.842 73 R CB 1.143 31.468 30.300 0.041 0.000 1.119 73 R HN 0.838 nan 8.270 nan 0.000 0.456 74 A N 3.120 125.965 122.820 0.041 0.000 2.374 74 A HA 0.829 5.149 4.320 0.000 0.000 0.317 74 A C -1.242 176.362 177.584 0.033 0.000 1.094 74 A CA -0.640 51.342 52.037 -0.091 0.000 0.765 74 A CB 1.847 20.574 19.000 -0.454 0.000 1.268 74 A HN 0.815 nan 8.150 nan 0.000 0.438 75 A N 1.238 124.060 122.820 0.004 0.000 2.380 75 A HA 0.861 5.181 4.320 0.000 0.000 0.315 75 A C -0.185 177.445 177.584 0.076 0.000 1.101 75 A CA -0.709 51.426 52.037 0.164 0.000 0.771 75 A CB 1.147 20.306 19.000 0.266 0.000 1.287 75 A HN 1.024 nan 8.150 nan 0.000 0.436 76 R N 0.844 121.476 120.500 0.221 0.000 2.621 76 R HA 0.767 5.107 4.340 0.000 0.000 0.292 76 R C -1.247 175.164 176.300 0.184 0.000 0.969 76 R CA -0.374 55.778 56.100 0.087 0.000 0.887 76 R CB 0.987 31.453 30.300 0.277 0.000 1.180 76 R HN 1.212 nan 8.270 nan 0.000 0.450 77 F N -0.222 119.763 119.950 0.058 0.000 3.548 77 F HA 0.463 4.990 4.527 0.000 0.000 0.326 77 F C -1.216 174.601 175.800 0.029 0.000 1.036 77 F CA -0.739 57.286 58.000 0.042 0.000 0.820 77 F CB 0.265 39.286 39.000 0.034 0.000 1.590 77 F HN 0.833 nan 8.300 nan 0.000 0.460 78 E N -0.187 120.298 120.200 0.474 0.000 8.976 78 E HA -0.136 4.214 4.350 0.000 0.000 0.525 78 E C -0.240 176.439 176.600 0.132 0.000 1.411 78 E CA 0.781 57.359 56.400 0.295 0.000 2.514 78 E CB -0.282 29.567 29.700 0.249 0.000 1.008 78 E HN 0.927 nan 8.360 nan 0.000 0.264 79 E N 1.144 121.401 120.200 0.096 0.000 2.512 79 E HA -0.032 4.318 4.350 0.000 0.000 0.195 79 E C 1.157 177.779 176.600 0.037 0.000 1.083 79 E CA 1.512 57.947 56.400 0.058 0.000 0.873 79 E CB 0.145 29.874 29.700 0.048 0.000 0.897 79 E HN 0.482 nan 8.360 nan 0.000 0.514 80 E N 0.613 120.830 120.200 0.029 0.000 2.444 80 E HA 0.175 4.525 4.350 0.000 0.000 0.209 80 E C -0.001 176.599 176.600 -0.001 0.000 0.806 80 E CA 0.533 56.939 56.400 0.010 0.000 1.240 80 E CB 0.523 30.225 29.700 0.002 0.000 1.238 80 E HN 0.185 nan 8.360 nan 0.000 0.591 81 G N 2.169 110.962 108.800 -0.011 0.000 3.434 81 G HA2 -0.060 3.900 3.960 0.000 0.000 0.686 81 G HA3 -0.060 3.900 3.960 0.000 0.000 0.686 81 G C -0.736 174.115 174.900 -0.081 0.000 1.099 81 G CA 0.020 45.102 45.100 -0.030 0.000 0.931 81 G HN 0.368 nan 8.290 nan 0.000 0.520 82 E N 0.360 120.459 120.200 -0.169 0.000 2.429 82 E HA 0.866 5.216 4.350 0.000 0.000 0.280 82 E C -0.367 176.021 176.600 -0.353 0.000 1.068 82 E CA -0.752 55.511 56.400 -0.229 0.000 0.837 82 E CB 1.189 30.743 29.700 -0.243 0.000 1.357 82 E HN 2.016 nan 8.360 nan 0.000 0.455 83 A N 1.196 123.824 122.820 -0.321 0.000 2.422 83 A HA 0.740 5.060 4.320 0.000 0.000 0.302 83 A C -1.136 176.268 177.584 -0.300 0.000 1.041 83 A CA -0.756 51.060 52.037 -0.368 0.000 0.708 83 A CB 0.927 19.672 19.000 -0.426 0.000 1.257 83 A HN 0.552 nan 8.150 nan 0.000 0.414 84 I N 2.087 122.507 120.570 -0.249 0.000 2.441 84 I HA 0.618 4.788 4.170 0.000 0.000 0.295 84 I C -0.734 175.316 176.117 -0.112 0.000 0.994 84 I CA -0.896 60.329 61.300 -0.126 0.000 1.144 84 I CB 1.999 39.990 38.000 -0.015 0.000 1.314 84 I HN 0.408 nan 8.210 nan 0.000 0.445 85 V N 4.548 124.409 119.914 -0.088 0.000 3.078 85 V HA 0.614 4.734 4.120 0.000 0.000 0.311 85 V C -0.729 175.347 176.094 -0.031 0.000 1.138 85 V CA -0.661 61.594 62.300 -0.075 0.000 1.007 85 V CB 2.265 34.020 31.823 -0.112 0.000 1.045 85 V HN 0.948 nan 8.190 nan 0.000 0.432 86 E N 1.246 121.437 120.200 -0.016 0.000 2.447 86 E HA 0.814 5.164 4.350 0.000 0.000 0.279 86 E C -0.387 176.215 176.600 0.003 0.000 1.053 86 E CA -0.817 55.582 56.400 -0.002 0.000 0.840 86 E CB 1.784 31.487 29.700 0.006 0.000 1.409 86 E HN 0.886 nan 8.360 nan 0.000 0.461 87 A N 0.464 123.288 122.820 0.007 0.000 2.245 87 A HA 0.380 4.700 4.320 0.000 0.000 0.279 87 A C -0.066 177.524 177.584 0.010 0.000 1.290 87 A CA 0.261 52.303 52.037 0.008 0.000 0.819 87 A CB -0.034 18.973 19.000 0.011 0.000 1.173 87 A HN 0.638 nan 8.150 nan 0.000 0.508 88 E N 0.000 120.206 120.200 0.010 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.407 56.400 0.011 0.000 0.976 88 E CB 0.000 29.707 29.700 0.012 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440