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 3h1k_1_G DATA FIRST_RESID 2 DATA SEQUENCE IHFGNLARVR HIITYSLSPF EQRAIPNIFS DALPNVWRRF SSQVFKVAPP DATA SEQUENCE FLGAYLLYSW GTQEFERLKR KNPADYENDQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.017 176.117 -0.167 0.000 1.063 2 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 2 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 3 H N 4.880 123.948 119.070 -0.003 0.000 2.784 3 H HA 0.409 4.965 4.556 -0.000 0.000 0.273 3 H C -0.806 174.551 175.328 0.047 0.000 1.112 3 H CA 0.247 56.278 56.048 -0.030 0.000 1.162 3 H CB 0.800 30.487 29.762 -0.125 0.000 1.586 3 H HN 0.431 nan 8.280 nan 0.000 0.548 4 F N 0.484 120.490 119.950 0.093 0.000 2.443 4 F HA 0.411 4.938 4.527 0.000 0.000 0.369 4 F C 0.833 176.648 175.800 0.026 0.000 1.090 4 F CA -0.222 57.809 58.000 0.052 0.000 1.129 4 F CB 1.379 40.402 39.000 0.037 0.000 1.367 4 F HN 0.262 nan 8.300 nan 0.000 0.465 5 G N 2.243 111.174 108.800 0.218 0.000 3.505 5 G HA2 -0.248 3.712 3.960 0.000 0.000 0.210 5 G HA3 -0.248 3.712 3.960 0.000 0.000 0.210 5 G C 0.828 175.769 174.900 0.067 0.000 1.047 5 G CA -0.393 44.758 45.100 0.086 0.000 0.884 5 G HN 0.431 nan 8.290 nan 0.000 0.434 6 N N 1.217 119.969 118.700 0.086 0.000 2.354 6 N HA 0.066 4.806 4.740 0.000 0.000 0.179 6 N C 2.313 177.861 175.510 0.065 0.000 1.021 6 N CA 0.944 54.030 53.050 0.060 0.000 0.887 6 N CB -0.018 38.501 38.487 0.052 0.000 0.974 6 N HN 0.477 nan 8.380 nan 0.000 0.437 7 L N 0.791 122.072 121.223 0.096 0.000 2.091 7 L HA -0.245 4.095 4.340 0.000 0.000 0.246 7 L C 1.107 178.004 176.870 0.046 0.000 1.105 7 L CA 1.701 56.592 54.840 0.084 0.000 0.840 7 L CB -0.642 41.484 42.059 0.113 0.000 0.938 7 L HN 0.169 nan 8.230 nan 0.000 0.443 8 A N -1.381 121.457 122.820 0.030 0.000 2.593 8 A HA 0.643 4.963 4.320 0.000 0.000 0.290 8 A C -0.870 176.709 177.584 -0.008 0.000 1.126 8 A CA -0.628 51.414 52.037 0.010 0.000 0.695 8 A CB 1.288 20.293 19.000 0.008 0.000 1.290 8 A HN 0.240 nan 8.150 nan 0.000 0.414 9 R N 0.619 121.109 120.500 -0.017 0.000 2.210 9 R HA 0.551 4.891 4.340 0.000 0.000 0.338 9 R C -1.551 174.719 176.300 -0.050 0.000 1.062 9 R CA 0.143 56.222 56.100 -0.035 0.000 0.902 9 R CB 0.317 30.598 30.300 -0.032 0.000 1.050 9 R HN 0.464 nan 8.270 nan 0.000 0.461 10 V N 5.685 125.558 119.914 -0.068 0.000 2.487 10 V HA 0.556 4.676 4.120 0.000 0.000 0.298 10 V C -0.067 175.942 176.094 -0.141 0.000 1.028 10 V CA -0.764 61.485 62.300 -0.085 0.000 0.860 10 V CB 1.803 33.586 31.823 -0.066 0.000 0.991 10 V HN 0.778 nan 8.190 nan 0.000 0.427 11 R N 1.716 122.091 120.500 -0.209 0.000 2.795 11 R HA 0.602 4.942 4.340 0.000 0.000 0.275 11 R C -0.634 175.425 176.300 -0.401 0.000 0.981 11 R CA -1.096 54.750 56.100 -0.422 0.000 0.917 11 R CB 1.515 31.367 30.300 -0.747 0.000 1.202 11 R HN 0.994 nan 8.270 nan 0.000 0.469 12 H N 0.504 119.561 119.070 -0.022 0.000 2.750 12 H HA -0.163 4.393 4.556 0.000 0.000 0.327 12 H C -0.855 174.458 175.328 -0.026 0.000 1.199 12 H CA 0.288 56.323 56.048 -0.021 0.000 1.149 12 H CB -1.430 28.325 29.762 -0.011 0.000 1.543 12 H HN 0.354 nan 8.280 nan 0.000 0.427 13 I N 1.659 122.243 120.570 0.024 0.000 2.533 13 I HA 0.404 4.574 4.170 0.000 0.000 0.290 13 I C 0.132 176.210 176.117 -0.066 0.000 1.056 13 I CA -0.764 60.529 61.300 -0.010 0.000 1.057 13 I CB 1.775 39.758 38.000 -0.028 0.000 1.240 13 I HN 0.147 nan 8.210 nan 0.000 0.423 14 I N 4.906 125.416 120.570 -0.101 0.000 2.493 14 I HA 0.533 4.703 4.170 0.000 0.000 0.298 14 I C -0.327 175.575 176.117 -0.359 0.000 0.998 14 I CA -0.474 60.664 61.300 -0.270 0.000 1.137 14 I CB 2.329 40.133 38.000 -0.327 0.000 1.310 14 I HN 0.530 nan 8.210 nan 0.000 0.445 15 T N 1.285 115.544 114.554 -0.491 0.000 2.952 15 T HA 0.654 5.004 4.350 0.000 0.000 0.305 15 T C -1.189 173.253 174.700 -0.429 0.000 1.064 15 T CA -0.829 61.075 62.100 -0.327 0.000 1.008 15 T CB 1.275 70.067 68.868 -0.127 0.000 1.078 15 T HN 0.301 nan 8.240 nan 0.000 0.459 16 Y N 0.176 120.477 120.300 0.002 0.000 2.425 16 Y HA 0.797 5.347 4.550 0.000 0.000 0.344 16 Y C 0.252 176.154 175.900 0.003 0.000 0.969 16 Y CA -1.057 57.045 58.100 0.004 0.000 1.052 16 Y CB 2.451 40.915 38.460 0.006 0.000 1.215 16 Y HN 0.860 nan 8.280 nan 0.000 0.451 17 S N 2.472 118.262 115.700 0.149 0.000 2.607 17 S HA 0.791 5.261 4.470 0.000 0.000 0.273 17 S C -1.360 173.283 174.600 0.072 0.000 1.148 17 S CA -1.000 57.253 58.200 0.088 0.000 0.833 17 S CB 1.678 64.909 63.200 0.050 0.000 1.130 17 S HN 0.523 nan 8.310 nan 0.000 0.470 18 L N 1.089 122.342 121.223 0.051 0.000 2.354 18 L HA 0.665 5.005 4.340 0.000 0.000 0.269 18 L C 0.535 177.427 176.870 0.038 0.000 1.005 18 L CA -0.962 53.907 54.840 0.049 0.000 0.819 18 L CB 1.713 43.800 42.059 0.045 0.000 1.311 18 L HN 0.703 nan 8.230 nan 0.000 0.423 19 S N 1.485 117.219 115.700 0.057 0.000 2.550 19 S HA 0.060 4.530 4.470 0.000 0.000 0.285 19 S C -1.599 173.005 174.600 0.007 0.000 1.326 19 S CA -0.459 57.778 58.200 0.062 0.000 1.037 19 S CB 0.728 64.021 63.200 0.155 0.000 0.838 19 S HN 0.487 nan 8.310 nan 0.000 0.519 20 P HA -0.046 nan 4.420 nan 0.000 0.215 20 P C 0.997 178.185 177.300 -0.187 0.000 1.157 20 P CA 1.322 64.282 63.100 -0.233 0.000 0.868 20 P CB -0.079 31.343 31.700 -0.462 0.000 0.788 21 F N 0.244 120.202 119.950 0.014 0.000 2.202 21 F HA -0.164 4.363 4.527 -0.000 0.000 0.301 21 F C 2.185 177.992 175.800 0.013 0.000 1.082 21 F CA 1.223 59.231 58.000 0.012 0.000 1.313 21 F CB -1.144 37.863 39.000 0.012 0.000 1.024 21 F HN -0.018 nan 8.300 nan 0.000 0.495 22 E N 0.433 120.745 120.200 0.187 0.000 2.216 22 E HA -0.081 4.269 4.350 0.000 0.000 0.192 22 E C 0.953 177.594 176.600 0.069 0.000 0.988 22 E CA 0.383 56.850 56.400 0.112 0.000 0.834 22 E CB -0.316 29.437 29.700 0.089 0.000 0.772 22 E HN 0.609 nan 8.360 nan 0.000 0.479 23 Q N 0.136 119.964 119.800 0.047 0.000 2.286 23 Q HA 0.420 4.760 4.340 0.000 0.000 0.250 23 Q C -0.164 175.846 176.000 0.017 0.000 1.021 23 Q CA -0.897 54.922 55.803 0.026 0.000 0.930 23 Q CB 1.297 30.043 28.738 0.013 0.000 1.266 23 Q HN -0.234 nan 8.270 nan 0.000 0.491 24 R N -0.178 120.330 120.500 0.014 0.000 2.441 24 R HA 0.308 4.648 4.340 0.000 0.000 0.284 24 R C 0.726 177.025 176.300 -0.001 0.000 1.070 24 R CA 0.458 56.566 56.100 0.013 0.000 1.047 24 R CB 1.112 31.423 30.300 0.019 0.000 1.016 24 R HN 0.891 nan 8.270 nan 0.000 0.477 25 A N 3.685 126.504 122.820 -0.001 0.000 1.851 25 A HA -0.097 4.223 4.320 0.000 0.000 0.216 25 A C 1.124 178.702 177.584 -0.009 0.000 1.195 25 A CA 1.235 53.266 52.037 -0.011 0.000 0.622 25 A CB -0.175 18.823 19.000 -0.003 0.000 0.831 25 A HN 0.675 nan 8.150 nan 0.000 0.444 26 I N 0.786 121.357 120.570 0.002 0.000 2.796 26 I HA 0.230 4.400 4.170 0.000 0.000 0.279 26 I C -2.658 173.466 176.117 0.012 0.000 1.289 26 I CA -1.628 59.673 61.300 0.000 0.000 1.021 26 I CB 1.536 39.535 38.000 -0.002 0.000 1.414 26 I HN 0.149 nan 8.210 nan 0.000 0.562 27 P HA 0.128 nan 4.420 nan 0.000 0.271 27 P C -0.317 177.000 177.300 0.029 0.000 1.216 27 P CA 0.051 63.165 63.100 0.024 0.000 0.776 27 P CB 0.555 32.266 31.700 0.018 0.000 0.881 28 N N 1.629 120.360 118.700 0.050 0.000 2.688 28 N HA -0.177 4.563 4.740 0.000 0.000 0.258 28 N C 1.166 176.710 175.510 0.056 0.000 1.016 28 N CA 0.460 53.551 53.050 0.069 0.000 0.747 28 N CB -1.570 36.947 38.487 0.050 0.000 0.895 28 N HN 0.524 nan 8.380 nan 0.000 0.543 29 I N -1.231 119.375 120.570 0.060 0.000 2.335 29 I HA -0.272 3.898 4.170 0.000 0.000 0.251 29 I C 1.702 177.662 176.117 -0.261 0.000 1.129 29 I CA 1.580 62.821 61.300 -0.097 0.000 1.402 29 I CB -0.212 37.706 38.000 -0.135 0.000 1.069 29 I HN 0.134 nan 8.210 nan 0.000 0.424 30 F N 0.548 120.500 119.950 0.003 0.000 2.243 30 F HA -0.081 4.446 4.527 -0.000 0.000 0.287 30 F C 2.900 178.702 175.800 0.004 0.000 1.067 30 F CA 1.114 59.114 58.000 0.001 0.000 1.304 30 F CB -0.896 38.100 39.000 -0.006 0.000 1.087 30 F HN -0.023 nan 8.300 nan 0.000 0.513 31 S N -1.115 114.700 115.700 0.191 0.000 2.469 31 S HA -0.172 4.298 4.470 0.000 0.000 0.238 31 S C 1.286 175.925 174.600 0.064 0.000 0.998 31 S CA 1.850 60.114 58.200 0.106 0.000 0.957 31 S CB -0.259 62.992 63.200 0.084 0.000 0.764 31 S HN 0.456 nan 8.310 nan 0.000 0.514 32 D N 0.390 120.817 120.400 0.046 0.000 2.760 32 D HA 0.442 5.082 4.640 0.000 0.000 0.285 32 D C 1.914 178.219 176.300 0.009 0.000 1.178 32 D CA 0.687 54.704 54.000 0.028 0.000 1.031 32 D CB -0.434 40.382 40.800 0.025 0.000 1.544 32 D HN 0.243 nan 8.370 nan 0.000 0.468 33 A N 1.598 124.406 122.820 -0.020 0.000 1.908 33 A HA -0.183 4.137 4.320 0.000 0.000 0.211 33 A C 2.289 179.847 177.584 -0.043 0.000 1.225 33 A CA 2.031 54.040 52.037 -0.047 0.000 0.689 33 A CB -1.398 17.542 19.000 -0.101 0.000 0.843 33 A HN 0.336 nan 8.150 nan 0.000 0.472 34 L N -0.077 121.084 121.223 -0.103 0.000 2.010 34 L HA -0.228 4.112 4.340 0.000 0.000 0.219 34 L C -0.286 176.609 176.870 0.041 0.000 1.077 34 L CA 2.392 57.192 54.840 -0.068 0.000 0.773 34 L CB -1.505 40.457 42.059 -0.162 0.000 0.892 34 L HN 0.300 nan 8.230 nan 0.000 0.436 35 P HA -0.174 nan 4.420 nan 0.000 0.217 35 P C 1.022 178.414 177.300 0.153 0.000 1.151 35 P CA 1.481 64.644 63.100 0.104 0.000 0.849 35 P CB -0.069 31.674 31.700 0.070 0.000 0.787 36 N N -1.234 117.523 118.700 0.095 0.000 2.333 36 N HA -0.041 4.699 4.740 0.000 0.000 0.178 36 N C 1.606 177.168 175.510 0.087 0.000 1.018 36 N CA 0.838 53.937 53.050 0.082 0.000 0.882 36 N CB -0.435 38.078 38.487 0.044 0.000 0.984 36 N HN 0.015 nan 8.380 nan 0.000 0.434 37 V N 0.770 120.736 119.914 0.085 0.000 2.490 37 V HA -0.188 3.932 4.120 0.000 0.000 0.250 37 V C 2.067 178.252 176.094 0.153 0.000 1.061 37 V CA 1.249 63.598 62.300 0.082 0.000 1.064 37 V CB -0.499 31.353 31.823 0.048 0.000 0.670 37 V HN 0.496 nan 8.190 nan 0.000 0.461 38 W N 1.449 122.763 121.300 0.023 0.000 2.452 38 W HA -0.116 4.544 4.660 -0.000 0.000 0.313 38 W C 2.690 179.279 176.519 0.116 0.000 1.176 38 W CA 1.612 58.997 57.345 0.068 0.000 1.350 38 W CB -0.334 29.144 29.460 0.030 0.000 1.148 38 W HN 0.131 nan 8.180 nan 0.000 0.498 39 R N 0.731 121.320 120.500 0.148 0.000 2.162 39 R HA -0.280 4.060 4.340 0.000 0.000 0.245 39 R C 2.438 178.679 176.300 -0.098 0.000 1.129 39 R CA 2.830 58.944 56.100 0.024 0.000 0.940 39 R CB -0.668 29.680 30.300 0.079 0.000 0.875 39 R HN 0.192 nan 8.270 nan 0.000 0.437 40 R N -0.561 119.912 120.500 -0.045 0.000 2.097 40 R HA -0.212 4.128 4.340 0.000 0.000 0.236 40 R C 2.349 178.558 176.300 -0.152 0.000 1.135 40 R CA 1.954 58.011 56.100 -0.072 0.000 0.934 40 R CB -0.934 29.354 30.300 -0.021 0.000 0.846 40 R HN 0.305 nan 8.270 nan 0.000 0.431 41 F N 2.158 121.936 119.950 -0.286 0.000 2.043 41 F HA -0.312 4.215 4.527 -0.000 0.000 0.297 41 F C 2.386 177.871 175.800 -0.525 0.000 1.118 41 F CA 2.023 59.791 58.000 -0.386 0.000 1.202 41 F CB -0.568 38.163 39.000 -0.450 0.000 0.965 41 F HN -0.079 nan 8.300 nan 0.000 0.482 42 S N 0.480 115.762 115.700 -0.697 0.000 2.404 42 S HA -0.353 4.117 4.470 0.000 0.000 0.230 42 S C 2.243 176.518 174.600 -0.542 0.000 1.046 42 S CA 2.550 60.314 58.200 -0.726 0.000 1.135 42 S CB -1.245 61.618 63.200 -0.561 0.000 1.056 42 S HN 0.698 nan 8.310 nan 0.000 0.426 43 S N 1.571 117.075 115.700 -0.327 0.000 2.400 43 S HA -0.263 4.207 4.470 0.000 0.000 0.234 43 S C 1.750 176.207 174.600 -0.238 0.000 1.049 43 S CA 1.416 59.496 58.200 -0.201 0.000 1.039 43 S CB -0.579 62.541 63.200 -0.135 0.000 0.856 43 S HN 0.473 nan 8.310 nan 0.000 0.465 44 Q N 0.564 120.151 119.800 -0.355 0.000 2.204 44 Q HA 0.193 4.533 4.340 0.000 0.000 0.198 44 Q C 2.620 178.350 176.000 -0.451 0.000 0.946 44 Q CA 0.887 56.486 55.803 -0.339 0.000 0.859 44 Q CB -0.868 27.686 28.738 -0.307 0.000 0.946 44 Q HN 0.526 nan 8.270 nan 0.000 0.474 45 V N 1.359 120.823 119.914 -0.749 0.000 2.257 45 V HA -0.288 3.832 4.120 0.000 0.000 0.257 45 V C 1.842 177.582 176.094 -0.590 0.000 1.077 45 V CA 2.057 63.847 62.300 -0.850 0.000 1.063 45 V CB -0.848 30.201 31.823 -1.291 0.000 0.664 45 V HN 0.209 nan 8.190 nan 0.000 0.450 46 F N 0.194 120.002 119.950 -0.237 0.000 2.802 46 F HA 0.041 4.568 4.527 -0.000 0.000 0.302 46 F C 1.824 177.538 175.800 -0.144 0.000 1.211 46 F CA 0.690 58.596 58.000 -0.156 0.000 1.431 46 F CB -0.820 38.108 39.000 -0.120 0.000 1.114 46 F HN 0.218 nan 8.300 nan 0.000 0.567 47 K N -0.980 119.375 120.400 -0.074 0.000 2.309 47 K HA 0.116 4.436 4.320 0.000 0.000 0.210 47 K C 1.937 178.434 176.600 -0.171 0.000 1.114 47 K CA 0.494 56.723 56.287 -0.097 0.000 0.912 47 K CB -0.199 32.229 32.500 -0.120 0.000 1.198 47 K HN -0.056 nan 8.250 nan 0.000 0.471 48 V N 2.086 121.845 119.914 -0.257 0.000 2.221 48 V HA -0.235 3.885 4.120 0.000 0.000 0.240 48 V C 2.313 178.157 176.094 -0.417 0.000 1.041 48 V CA 2.224 64.288 62.300 -0.392 0.000 0.991 48 V CB -0.849 30.738 31.823 -0.392 0.000 0.634 48 V HN 0.414 nan 8.190 nan 0.000 0.450 49 A N 0.822 123.473 122.820 -0.281 0.000 1.882 49 A HA -0.282 4.038 4.320 0.000 0.000 0.220 49 A C 0.549 178.121 177.584 -0.020 0.000 1.253 49 A CA 2.975 54.941 52.037 -0.117 0.000 0.664 49 A CB -2.373 16.565 19.000 -0.105 0.000 0.838 49 A HN 0.540 nan 8.150 nan 0.000 0.460 50 P HA -0.234 nan 4.420 nan 0.000 0.212 50 P C -1.254 176.085 177.300 0.065 0.000 1.128 50 P CA 3.091 66.218 63.100 0.046 0.000 0.961 50 P CB -1.000 30.720 31.700 0.033 0.000 0.782 51 P HA -0.196 nan 4.420 nan 0.000 0.216 51 P C 1.675 179.119 177.300 0.241 0.000 1.150 51 P CA 1.731 64.883 63.100 0.087 0.000 0.837 51 P CB -0.604 31.113 31.700 0.027 0.000 0.786 52 F N -0.433 119.540 119.950 0.038 0.000 2.069 52 F HA -0.213 4.314 4.527 0.000 0.000 0.298 52 F C 2.526 178.381 175.800 0.092 0.000 1.113 52 F CA 0.331 58.361 58.000 0.050 0.000 1.214 52 F CB -0.690 38.324 39.000 0.024 0.000 0.978 52 F HN -0.108 nan 8.300 nan 0.000 0.474 53 L N 1.046 122.453 121.223 0.307 0.000 2.012 53 L HA -0.093 4.247 4.340 0.000 0.000 0.210 53 L C 2.363 179.381 176.870 0.247 0.000 1.073 53 L CA 2.258 57.246 54.840 0.246 0.000 0.748 53 L CB -1.626 40.541 42.059 0.180 0.000 0.891 53 L HN 0.041 nan 8.230 nan 0.000 0.431 54 G N -1.461 107.452 108.800 0.190 0.000 2.537 54 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 54 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 54 G C 1.373 176.368 174.900 0.158 0.000 1.111 54 G CA 0.877 46.066 45.100 0.149 0.000 0.748 54 G HN 0.720 nan 8.290 nan 0.000 0.564 55 A N -0.355 122.587 122.820 0.204 0.000 1.942 55 A HA 0.241 4.561 4.320 0.000 0.000 0.209 55 A C 2.002 179.727 177.584 0.236 0.000 1.214 55 A CA 0.968 53.119 52.037 0.190 0.000 0.686 55 A CB -0.485 18.618 19.000 0.172 0.000 0.871 55 A HN 0.313 nan 8.150 nan 0.000 0.460 56 Y N 1.584 121.976 120.300 0.153 0.000 2.193 56 Y HA -0.263 4.287 4.550 0.000 0.000 0.285 56 Y C 1.805 177.827 175.900 0.202 0.000 1.166 56 Y CA 1.764 59.981 58.100 0.195 0.000 1.181 56 Y CB -0.376 38.174 38.460 0.150 0.000 0.976 56 Y HN 0.251 nan 8.280 nan 0.000 0.520 57 L N -1.009 120.260 121.223 0.077 0.000 1.948 57 L HA -0.234 4.106 4.340 0.000 0.000 0.212 57 L C 2.441 179.327 176.870 0.027 0.000 1.074 57 L CA 1.429 56.264 54.840 -0.009 0.000 0.753 57 L CB -1.341 40.762 42.059 0.074 0.000 0.888 57 L HN 0.295 nan 8.230 nan 0.000 0.432 58 L N -0.439 120.852 121.223 0.112 0.000 2.089 58 L HA -0.306 4.034 4.340 0.000 0.000 0.213 58 L C 2.557 179.554 176.870 0.211 0.000 1.079 58 L CA 1.932 56.889 54.840 0.194 0.000 0.758 58 L CB -0.970 41.183 42.059 0.157 0.000 0.891 58 L HN 0.292 nan 8.230 nan 0.000 0.433 59 Y N -0.585 119.728 120.300 0.021 0.000 2.145 59 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 59 Y C 2.706 178.554 175.900 -0.087 0.000 1.145 59 Y CA 1.761 59.845 58.100 -0.026 0.000 1.148 59 Y CB -0.880 37.559 38.460 -0.034 0.000 0.981 59 Y HN 0.247 nan 8.280 nan 0.000 0.507 60 S N -0.207 115.189 115.700 -0.507 0.000 2.343 60 S HA -0.236 4.234 4.470 0.000 0.000 0.219 60 S C 1.701 176.116 174.600 -0.309 0.000 1.033 60 S CA 1.492 59.344 58.200 -0.581 0.000 1.014 60 S CB -0.962 61.910 63.200 -0.547 0.000 0.915 60 S HN 0.760 nan 8.310 nan 0.000 0.435 61 W N 2.195 123.353 121.300 -0.236 0.000 2.333 61 W HA -0.096 4.564 4.660 0.000 0.000 0.316 61 W C 2.208 178.660 176.519 -0.111 0.000 1.215 61 W CA 1.686 58.950 57.345 -0.136 0.000 1.278 61 W CB -1.197 28.213 29.460 -0.083 0.000 1.154 61 W HN 0.295 nan 8.180 nan 0.000 0.486 62 G N -0.091 108.621 108.800 -0.146 0.000 2.553 62 G HA2 -0.361 3.599 3.960 0.000 0.000 0.218 62 G HA3 -0.361 3.599 3.960 0.000 0.000 0.218 62 G C 1.434 176.049 174.900 -0.475 0.000 1.195 62 G CA 2.065 46.909 45.100 -0.427 0.000 0.779 62 G HN 0.338 nan 8.290 nan 0.000 0.577 63 T N 0.086 114.420 114.554 -0.367 0.000 2.545 63 T HA -0.157 4.193 4.350 0.000 0.000 0.261 63 T C 2.291 176.837 174.700 -0.258 0.000 1.097 63 T CA 1.723 63.652 62.100 -0.286 0.000 1.189 63 T CB -0.435 68.162 68.868 -0.452 0.000 0.863 63 T HN 0.388 nan 8.240 nan 0.000 0.405 64 Q N 0.197 119.801 119.800 -0.326 0.000 2.124 64 Q HA -0.308 4.032 4.340 0.000 0.000 0.215 64 Q C 2.245 178.076 176.000 -0.282 0.000 1.015 64 Q CA 2.509 58.155 55.803 -0.262 0.000 0.890 64 Q CB -0.208 28.386 28.738 -0.240 0.000 0.966 64 Q HN 0.551 nan 8.270 nan 0.000 0.412 65 E N -0.430 119.476 120.200 -0.490 0.000 2.204 65 E HA -0.202 4.148 4.350 0.000 0.000 0.195 65 E C 1.530 177.974 176.600 -0.259 0.000 0.990 65 E CA 1.224 57.333 56.400 -0.484 0.000 0.821 65 E CB -0.466 28.627 29.700 -1.011 0.000 0.750 65 E HN 0.446 nan 8.360 nan 0.000 0.477 66 F N 1.643 121.366 119.950 -0.380 0.000 2.102 66 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 66 F C 1.948 177.649 175.800 -0.165 0.000 1.105 66 F CA 1.740 59.596 58.000 -0.239 0.000 1.239 66 F CB -0.355 38.524 39.000 -0.202 0.000 0.991 66 F HN 0.010 nan 8.300 nan 0.000 0.474 67 E N 0.434 120.488 120.200 -0.244 0.000 2.049 67 E HA -0.286 4.064 4.350 0.000 0.000 0.198 67 E C 2.415 178.857 176.600 -0.264 0.000 1.007 67 E CA 1.379 57.599 56.400 -0.299 0.000 0.809 67 E CB -0.765 28.840 29.700 -0.159 0.000 0.749 67 E HN 0.420 nan 8.360 nan 0.000 0.450 68 R N 0.732 121.116 120.500 -0.193 0.000 2.133 68 R HA -0.149 4.191 4.340 0.000 0.000 0.247 68 R C 2.325 178.533 176.300 -0.152 0.000 1.151 68 R CA 1.151 57.163 56.100 -0.146 0.000 0.971 68 R CB -0.311 29.919 30.300 -0.117 0.000 0.866 68 R HN 0.163 nan 8.270 nan 0.000 0.447 69 L N 0.149 121.258 121.223 -0.190 0.000 2.610 69 L HA -0.049 4.291 4.340 0.000 0.000 0.232 69 L C 2.011 178.760 176.870 -0.202 0.000 1.149 69 L CA 0.777 55.519 54.840 -0.163 0.000 0.872 69 L CB -0.036 41.951 42.059 -0.120 0.000 0.992 69 L HN 0.143 nan 8.230 nan 0.000 0.447 70 K N -0.482 119.761 120.400 -0.262 0.000 2.168 70 K HA 0.109 4.429 4.320 0.000 0.000 0.201 70 K C 0.546 177.062 176.600 -0.140 0.000 1.049 70 K CA -0.150 55.997 56.287 -0.234 0.000 0.974 70 K CB 0.337 32.651 32.500 -0.310 0.000 0.792 70 K HN 0.109 nan 8.250 nan 0.000 0.463 71 R N 3.137 123.562 120.500 -0.126 0.000 2.698 71 R HA -0.017 4.323 4.340 0.000 0.000 0.266 71 R C 0.173 176.431 176.300 -0.070 0.000 1.026 71 R CA 0.342 56.393 56.100 -0.082 0.000 1.102 71 R CB -0.023 30.232 30.300 -0.075 0.000 0.978 71 R HN 0.284 nan 8.270 nan 0.000 0.436 72 K N 0.774 121.148 120.400 -0.043 0.000 2.154 72 K HA 0.149 4.469 4.320 0.000 0.000 0.264 72 K C -0.134 176.412 176.600 -0.090 0.000 1.008 72 K CA -0.598 55.657 56.287 -0.054 0.000 0.937 72 K CB 0.629 33.144 32.500 0.025 0.000 1.002 72 K HN 0.274 nan 8.250 nan 0.000 0.469 73 N N 2.669 121.272 118.700 -0.162 0.000 2.500 73 N HA 0.149 4.889 4.740 0.000 0.000 0.236 73 N C -1.813 173.561 175.510 -0.228 0.000 1.022 73 N CA -2.444 50.509 53.050 -0.162 0.000 0.935 73 N CB 1.022 39.419 38.487 -0.151 0.000 1.147 73 N HN 0.422 nan 8.380 nan 0.000 0.512 74 P HA -0.228 nan 4.420 nan 0.000 0.221 74 P C 0.583 177.817 177.300 -0.110 0.000 1.141 74 P CA 0.925 63.975 63.100 -0.084 0.000 0.794 74 P CB 0.203 31.893 31.700 -0.017 0.000 0.764 75 A N -0.047 122.693 122.820 -0.133 0.000 2.119 75 A HA -0.117 4.203 4.320 0.000 0.000 0.217 75 A C 1.996 179.493 177.584 -0.145 0.000 1.153 75 A CA 1.146 53.122 52.037 -0.103 0.000 0.692 75 A CB -0.775 18.178 19.000 -0.079 0.000 0.799 75 A HN 0.104 nan 8.150 nan 0.000 0.458 76 D N -1.168 119.044 120.400 -0.312 0.000 2.224 76 D HA -0.071 4.569 4.640 0.000 0.000 0.205 76 D C -0.214 175.968 176.300 -0.196 0.000 0.965 76 D CA 1.016 54.798 54.000 -0.364 0.000 0.852 76 D CB -0.052 40.339 40.800 -0.680 0.000 0.947 76 D HN 0.716 nan 8.370 nan 0.000 0.494 77 Y N 0.503 120.798 120.300 -0.008 0.000 2.635 77 Y HA 0.313 4.863 4.550 0.000 0.000 0.373 77 Y C 1.028 176.924 175.900 -0.006 0.000 1.000 77 Y CA -0.496 57.599 58.100 -0.007 0.000 1.219 77 Y CB 0.582 39.036 38.460 -0.009 0.000 1.294 77 Y HN -0.217 nan 8.280 nan 0.000 0.612 78 E N 0.530 120.795 120.200 0.107 0.000 2.562 78 E HA 0.112 4.462 4.350 0.000 0.000 0.214 78 E C -0.265 176.366 176.600 0.052 0.000 0.979 78 E CA 0.093 56.531 56.400 0.063 0.000 1.002 78 E CB 0.426 30.142 29.700 0.028 0.000 1.048 78 E HN 0.626 nan 8.360 nan 0.000 0.488 79 N N 0.547 119.284 118.700 0.063 0.000 2.595 79 N HA 0.078 4.818 4.740 0.000 0.000 0.291 79 N C -0.793 174.744 175.510 0.045 0.000 1.706 79 N CA -0.031 53.045 53.050 0.043 0.000 0.867 79 N CB 0.872 39.378 38.487 0.032 0.000 1.414 79 N HN -0.077 nan 8.380 nan 0.000 0.492 80 D N 0.958 121.389 120.400 0.051 0.000 2.427 80 D HA -0.019 4.621 4.640 0.000 0.000 0.224 80 D C 0.663 176.966 176.300 0.005 0.000 1.157 80 D CA 0.057 54.075 54.000 0.030 0.000 0.828 80 D CB 0.408 41.222 40.800 0.023 0.000 0.974 80 D HN 0.538 nan 8.370 nan 0.000 0.498 81 Q N 0.000 119.806 119.800 0.009 0.000 2.315 81 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 81 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 81 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 81 Q HN 0.000 nan 8.270 nan 0.000 0.481