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 1u2h_1_A DATA FIRST_RESID 17 DATA SEQUENCE KAPPTFKVSL MDQSVREGQD VIMSIRVQGE PKPVVSWLRN RQPVRPDQRR DATA SEQUENCE FAEEAEGGLC RLRILAAERG DAGFYTCKAV NEYGARQCEA RLEVRG 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.474 176.600 -0.209 0.000 0.988 17 K CA 0.000 56.190 56.287 -0.163 0.000 0.838 17 K CB 0.000 32.255 32.500 -0.408 0.000 1.064 18 A N 2.055 124.804 122.820 -0.119 0.000 2.577 18 A HA 0.881 5.186 4.320 -0.024 0.000 0.297 18 A C -3.121 174.487 177.584 0.040 0.000 1.060 18 A CA -1.410 50.581 52.037 -0.078 0.000 0.697 18 A CB 1.841 20.813 19.000 -0.047 0.000 1.281 18 A HN 0.685 nan 8.150 nan 0.000 0.402 19 P HA 0.416 nan 4.420 nan 0.000 0.275 19 P C -2.779 174.515 177.300 -0.009 0.000 1.266 19 P CA -1.358 61.784 63.100 0.070 0.000 0.793 19 P CB -0.470 31.261 31.700 0.050 0.000 1.074 20 P HA 0.175 nan 4.420 nan 0.000 0.271 20 P C -0.369 176.826 177.300 -0.174 0.000 1.216 20 P CA 0.490 63.498 63.100 -0.153 0.000 0.776 20 P CB 0.090 31.666 31.700 -0.205 0.000 0.881 21 T N -0.662 113.751 114.554 -0.234 0.000 2.909 21 T HA 0.622 4.957 4.350 -0.024 0.000 0.299 21 T C -0.879 173.634 174.700 -0.312 0.000 1.073 21 T CA -0.676 61.314 62.100 -0.184 0.000 0.999 21 T CB 0.659 69.492 68.868 -0.059 0.000 1.098 21 T HN -0.045 nan 8.240 nan 0.000 0.477 22 F N 1.379 121.323 119.950 -0.010 0.000 2.405 22 F HA 0.441 4.958 4.527 -0.016 0.000 0.355 22 F C 1.676 177.475 175.800 -0.001 0.000 1.121 22 F CA -0.765 57.229 58.000 -0.010 0.000 1.112 22 F CB 1.687 40.678 39.000 -0.015 0.000 1.126 22 F HN 0.540 nan 8.300 nan 0.000 0.481 23 K N 1.283 121.770 120.400 0.144 0.000 2.211 23 K HA 0.226 4.532 4.320 -0.024 0.000 0.201 23 K C 0.217 176.883 176.600 0.109 0.000 1.052 23 K CA 0.382 56.727 56.287 0.097 0.000 0.973 23 K CB 0.350 32.882 32.500 0.054 0.000 0.766 23 K HN 0.355 nan 8.250 nan 0.000 0.466 24 V N 1.659 121.660 119.914 0.145 0.000 2.531 24 V HA 0.472 4.578 4.120 -0.024 0.000 0.301 24 V C -0.307 175.865 176.094 0.129 0.000 1.034 24 V CA -0.848 61.519 62.300 0.112 0.000 0.865 24 V CB 1.667 33.545 31.823 0.092 0.000 0.995 24 V HN 0.391 nan 8.190 nan 0.000 0.424 25 S N 5.591 121.316 115.700 0.042 0.000 2.718 25 S HA 0.755 5.211 4.470 -0.024 0.000 0.300 25 S C -0.313 174.251 174.600 -0.060 0.000 1.117 25 S CA -0.760 57.388 58.200 -0.087 0.000 1.002 25 S CB 1.294 64.420 63.200 -0.122 0.000 1.092 25 S HN 0.522 nan 8.310 nan 0.000 0.542 26 L N 1.930 123.090 121.223 -0.106 0.000 2.483 26 L HA 0.331 4.656 4.340 -0.024 0.000 0.275 26 L C 0.417 177.275 176.870 -0.022 0.000 1.220 26 L CA -0.025 54.800 54.840 -0.026 0.000 0.833 26 L CB 0.200 42.258 42.059 -0.003 0.000 1.102 26 L HN 0.785 nan 8.230 nan 0.000 0.490 27 M N -0.502 119.091 119.600 -0.011 0.000 2.550 27 M HA 0.512 4.978 4.480 -0.024 0.000 0.292 27 M C -1.473 174.809 176.300 -0.030 0.000 1.221 27 M CA -1.046 54.244 55.300 -0.016 0.000 0.873 27 M CB 2.135 34.727 32.600 -0.014 0.000 1.727 27 M HN 0.204 nan 8.290 nan 0.000 0.459 28 D N 2.668 123.048 120.400 -0.033 0.000 2.423 28 D HA 0.265 4.890 4.640 -0.024 0.000 0.238 28 D C -0.659 175.604 176.300 -0.062 0.000 1.142 28 D CA 0.610 54.575 54.000 -0.058 0.000 0.884 28 D CB 0.776 41.543 40.800 -0.055 0.000 1.199 28 D HN 0.547 nan 8.370 nan 0.000 0.438 29 Q N 0.024 119.775 119.800 -0.083 0.000 2.421 29 Q HA 0.547 4.873 4.340 -0.024 0.000 0.280 29 Q C -1.140 174.811 176.000 -0.080 0.000 1.085 29 Q CA -0.878 54.877 55.803 -0.079 0.000 0.807 29 Q CB 2.550 31.230 28.738 -0.096 0.000 1.405 29 Q HN 0.287 nan 8.270 nan 0.000 0.419 30 S N 1.273 116.935 115.700 -0.065 0.000 2.779 30 S HA 0.597 5.053 4.470 -0.024 0.000 0.293 30 S C -0.896 173.673 174.600 -0.052 0.000 1.150 30 S CA -0.542 57.624 58.200 -0.057 0.000 1.057 30 S CB 0.659 63.833 63.200 -0.044 0.000 1.021 30 S HN 0.481 nan 8.310 nan 0.000 0.485 31 V N 3.084 122.965 119.914 -0.055 0.000 2.994 31 V HA 0.743 4.849 4.120 -0.024 0.000 0.318 31 V C -0.247 175.823 176.094 -0.040 0.000 1.085 31 V CA -1.259 61.010 62.300 -0.052 0.000 0.998 31 V CB 1.460 33.243 31.823 -0.066 0.000 1.063 31 V HN 0.831 nan 8.190 nan 0.000 0.447 32 R N 0.722 121.201 120.500 -0.035 0.000 2.457 32 R HA 0.393 4.719 4.340 -0.024 0.000 0.284 32 R C -0.070 176.213 176.300 -0.028 0.000 1.024 32 R CA -0.548 55.535 56.100 -0.027 0.000 1.025 32 R CB 1.196 31.482 30.300 -0.023 0.000 1.063 32 R HN 0.875 nan 8.270 nan 0.000 0.493 33 E N 0.143 120.330 120.200 -0.022 0.000 2.502 33 E HA -0.060 4.275 4.350 -0.024 0.000 0.261 33 E C 0.758 177.347 176.600 -0.020 0.000 0.974 33 E CA 1.439 57.828 56.400 -0.019 0.000 0.936 33 E CB 0.371 30.064 29.700 -0.013 0.000 0.926 33 E HN 0.816 nan 8.360 nan 0.000 0.459 34 G N 3.051 111.838 108.800 -0.021 0.000 2.241 34 G HA2 -0.305 3.641 3.960 -0.024 0.000 0.244 34 G HA3 -0.305 3.641 3.960 -0.024 0.000 0.244 34 G C 0.120 175.004 174.900 -0.026 0.000 0.998 34 G CA 0.117 45.205 45.100 -0.020 0.000 0.621 34 G HN 0.551 nan 8.290 nan 0.000 0.519 35 Q N 1.136 120.916 119.800 -0.033 0.000 2.299 35 Q HA 0.439 4.765 4.340 -0.024 0.000 0.246 35 Q C -0.561 175.406 176.000 -0.054 0.000 0.935 35 Q CA -0.558 55.221 55.803 -0.041 0.000 0.887 35 Q CB 0.785 29.497 28.738 -0.044 0.000 1.223 35 Q HN 0.343 nan 8.270 nan 0.000 0.439 36 D N 0.791 121.155 120.400 -0.059 0.000 2.344 36 D HA 0.254 4.879 4.640 -0.024 0.000 0.244 36 D C -0.703 175.533 176.300 -0.106 0.000 1.134 36 D CA -0.059 53.892 54.000 -0.082 0.000 0.930 36 D CB 1.136 41.892 40.800 -0.074 0.000 1.175 36 D HN 0.083 nan 8.370 nan 0.000 0.437 37 V N 2.112 121.937 119.914 -0.149 0.000 2.656 37 V HA 0.410 4.515 4.120 -0.024 0.000 0.307 37 V C -0.255 175.705 176.094 -0.224 0.000 1.051 37 V CA -0.840 61.351 62.300 -0.182 0.000 0.893 37 V CB 2.103 33.793 31.823 -0.221 0.000 0.999 37 V HN 0.336 nan 8.190 nan 0.000 0.426 38 I N 4.565 125.014 120.570 -0.201 0.000 2.465 38 I HA 0.534 4.689 4.170 -0.024 0.000 0.291 38 I C -0.397 175.596 176.117 -0.207 0.000 1.014 38 I CA -0.589 60.580 61.300 -0.218 0.000 1.093 38 I CB 1.946 39.856 38.000 -0.149 0.000 1.267 38 I HN 0.532 nan 8.210 nan 0.000 0.431 39 M N 4.502 123.945 119.600 -0.262 0.000 2.167 39 M HA 0.422 4.888 4.480 -0.024 0.000 0.333 39 M C -0.326 175.964 176.300 -0.017 0.000 1.030 39 M CA -0.200 55.006 55.300 -0.156 0.000 0.963 39 M CB 1.985 34.445 32.600 -0.233 0.000 1.589 39 M HN 0.414 nan 8.290 nan 0.000 0.431 40 S N 3.396 119.146 115.700 0.084 0.000 2.513 40 S HA 0.843 5.299 4.470 -0.024 0.000 0.299 40 S C -0.795 173.923 174.600 0.196 0.000 1.087 40 S CA -0.758 57.532 58.200 0.150 0.000 1.012 40 S CB 1.652 64.895 63.200 0.071 0.000 1.044 40 S HN 0.618 nan 8.310 nan 0.000 0.485 41 I N -0.112 120.607 120.570 0.249 0.000 3.042 41 I HA 0.768 4.924 4.170 -0.024 0.000 0.310 41 I C -0.659 175.579 176.117 0.201 0.000 1.117 41 I CA -1.119 60.312 61.300 0.219 0.000 1.003 41 I CB 1.789 39.943 38.000 0.256 0.000 1.228 41 I HN 0.553 nan 8.210 nan 0.000 0.443 42 R N 2.671 123.290 120.500 0.199 0.000 2.476 42 R HA 0.820 5.146 4.340 -0.024 0.000 0.305 42 R C -2.026 174.337 176.300 0.105 0.000 0.965 42 R CA -0.732 55.446 56.100 0.129 0.000 0.867 42 R CB 1.914 32.267 30.300 0.089 0.000 1.176 42 R HN 0.765 nan 8.270 nan 0.000 0.447 43 V N 4.266 124.182 119.914 0.003 0.000 2.581 43 V HA 0.445 4.551 4.120 -0.024 0.000 0.303 43 V C -0.832 175.191 176.094 -0.118 0.000 1.041 43 V CA -0.379 61.817 62.300 -0.173 0.000 0.907 43 V CB 2.072 33.720 31.823 -0.291 0.000 0.994 43 V HN 0.872 nan 8.190 nan 0.000 0.442 44 Q N 2.767 122.480 119.800 -0.146 0.000 2.359 44 Q HA 0.856 5.182 4.340 -0.024 0.000 0.275 44 Q C -0.367 175.571 176.000 -0.104 0.000 1.082 44 Q CA -0.409 55.341 55.803 -0.089 0.000 0.849 44 Q CB 2.351 31.056 28.738 -0.056 0.000 1.377 44 Q HN 1.151 nan 8.270 nan 0.000 0.452 45 G N 0.909 109.675 108.800 -0.057 0.000 2.352 45 G HA2 0.276 4.221 3.960 -0.024 0.000 0.305 45 G HA3 0.276 4.221 3.960 -0.024 0.000 0.305 45 G C -2.072 172.830 174.900 0.003 0.000 1.537 45 G CA -0.730 44.352 45.100 -0.031 0.000 0.959 45 G HN 0.439 nan 8.290 nan 0.000 0.668 46 E N 0.924 121.153 120.200 0.048 0.000 2.274 46 E HA 0.668 5.004 4.350 -0.024 0.000 0.269 46 E C -2.641 174.063 176.600 0.173 0.000 0.891 46 E CA -1.659 54.783 56.400 0.070 0.000 0.784 46 E CB 2.662 32.389 29.700 0.045 0.000 1.225 46 E HN 0.339 nan 8.360 nan 0.000 0.412 47 P HA 0.019 nan 4.420 nan 0.000 0.269 47 P C -0.891 176.418 177.300 0.015 0.000 1.217 47 P CA -0.217 62.907 63.100 0.041 0.000 0.783 47 P CB 0.437 32.139 31.700 0.002 0.000 0.898 48 K N 3.051 123.453 120.400 0.003 0.000 2.504 48 K HA 0.005 4.311 4.320 -0.024 0.000 0.278 48 K C -2.093 174.492 176.600 -0.026 0.000 1.025 48 K CA -0.749 55.531 56.287 -0.011 0.000 1.093 48 K CB -0.686 31.811 32.500 -0.005 0.000 0.873 48 K HN 0.290 nan 8.250 nan 0.000 0.483 49 P HA -0.044 nan 4.420 nan 0.000 0.269 49 P C -1.060 176.211 177.300 -0.048 0.000 1.215 49 P CA -0.409 62.652 63.100 -0.065 0.000 0.780 49 P CB 0.670 32.298 31.700 -0.120 0.000 0.898 50 V N 3.473 123.361 119.914 -0.044 0.000 2.461 50 V HA 0.162 4.268 4.120 -0.024 0.000 0.275 50 V C 0.284 176.354 176.094 -0.040 0.000 1.047 50 V CA -0.149 62.136 62.300 -0.026 0.000 0.955 50 V CB 1.263 33.075 31.823 -0.018 0.000 0.988 50 V HN 0.215 nan 8.190 nan 0.000 0.471 51 V N 5.274 125.170 119.914 -0.029 0.000 2.448 51 V HA 0.692 4.798 4.120 -0.024 0.000 0.295 51 V C 0.051 176.100 176.094 -0.075 0.000 1.025 51 V CA -0.214 62.038 62.300 -0.080 0.000 0.859 51 V CB 2.008 33.791 31.823 -0.066 0.000 0.988 51 V HN 1.028 nan 8.190 nan 0.000 0.431 52 S N 3.082 118.682 115.700 -0.167 0.000 2.627 52 S HA 0.816 5.272 4.470 -0.024 0.000 0.283 52 S C -1.686 172.768 174.600 -0.243 0.000 1.127 52 S CA -0.867 57.286 58.200 -0.078 0.000 0.863 52 S CB 1.794 65.005 63.200 0.018 0.000 1.121 52 S HN 0.506 nan 8.310 nan 0.000 0.479 53 W N 0.695 122.046 121.300 0.084 0.000 2.702 53 W HA 0.740 5.387 4.660 -0.021 0.000 0.331 53 W C -0.924 175.642 176.519 0.078 0.000 1.049 53 W CA -0.721 56.684 57.345 0.099 0.000 1.230 53 W CB 1.574 31.103 29.460 0.116 0.000 1.408 53 W HN 0.562 nan 8.180 nan 0.000 0.492 54 L N 2.753 124.151 121.223 0.292 0.000 2.354 54 L HA 0.696 5.021 4.340 -0.024 0.000 0.264 54 L C -0.244 176.649 176.870 0.038 0.000 1.008 54 L CA -1.429 53.494 54.840 0.137 0.000 0.819 54 L CB 2.249 44.346 42.059 0.064 0.000 1.339 54 L HN 0.378 nan 8.230 nan 0.000 0.420 55 R N 1.878 122.299 120.500 -0.131 0.000 2.439 55 R HA 0.325 4.651 4.340 -0.024 0.000 0.310 55 R C -0.627 175.547 176.300 -0.210 0.000 0.955 55 R CA -0.475 55.354 56.100 -0.452 0.000 0.853 55 R CB 0.874 30.819 30.300 -0.591 0.000 1.171 55 R HN 0.763 nan 8.270 nan 0.000 0.449 56 N N 3.157 121.768 118.700 -0.149 0.000 2.716 56 N HA -0.232 4.493 4.740 -0.024 0.000 0.250 56 N C -0.678 174.807 175.510 -0.041 0.000 1.033 56 N CA 1.427 54.447 53.050 -0.049 0.000 0.727 56 N CB -0.768 37.696 38.487 -0.037 0.000 0.950 56 N HN 0.820 nan 8.380 nan 0.000 0.541 57 R N -3.050 117.431 120.500 -0.032 0.000 3.951 57 R HA -0.211 4.114 4.340 -0.024 0.000 0.352 57 R C -0.404 175.890 176.300 -0.010 0.000 1.178 57 R CA 1.329 57.419 56.100 -0.017 0.000 0.949 57 R CB -1.273 29.014 30.300 -0.022 0.000 1.452 57 R HN 0.501 nan 8.270 nan 0.000 0.540 58 Q N -0.174 119.618 119.800 -0.013 0.000 2.345 58 Q HA 0.441 4.766 4.340 -0.024 0.000 0.268 58 Q C -2.451 173.562 176.000 0.022 0.000 1.054 58 Q CA -2.411 53.392 55.803 0.001 0.000 0.835 58 Q CB 1.761 30.496 28.738 -0.006 0.000 1.339 58 Q HN -0.162 nan 8.270 nan 0.000 0.447 59 P HA -0.017 nan 4.420 nan 0.000 0.266 59 P C -0.458 176.890 177.300 0.081 0.000 1.195 59 P CA -0.013 63.130 63.100 0.072 0.000 0.768 59 P CB 0.425 32.163 31.700 0.064 0.000 0.838 60 V N 4.967 124.960 119.914 0.132 0.000 2.405 60 V HA 0.122 4.227 4.120 -0.024 0.000 0.264 60 V C 1.109 177.269 176.094 0.111 0.000 1.048 60 V CA -0.104 62.274 62.300 0.130 0.000 0.966 60 V CB -0.252 31.686 31.823 0.191 0.000 1.015 60 V HN 0.458 nan 8.190 nan 0.000 0.477 61 R N 8.222 128.771 120.500 0.082 0.000 2.267 61 R HA 0.329 4.654 4.340 -0.024 0.000 0.319 61 R C -2.316 174.031 176.300 0.078 0.000 1.067 61 R CA -1.375 54.769 56.100 0.074 0.000 0.936 61 R CB 1.068 31.401 30.300 0.055 0.000 1.006 61 R HN 0.478 nan 8.270 nan 0.000 0.452 62 P HA 0.175 nan 4.420 nan 0.000 0.277 62 P C -1.486 175.868 177.300 0.089 0.000 1.240 62 P CA -0.206 62.960 63.100 0.109 0.000 0.798 62 P CB 1.277 33.057 31.700 0.134 0.000 0.979 63 D N -1.518 118.947 120.400 0.109 0.000 2.825 63 D HA 0.279 4.904 4.640 -0.024 0.000 0.327 63 D C 1.213 177.577 176.300 0.106 0.000 1.277 63 D CA -0.493 53.554 54.000 0.077 0.000 0.950 63 D CB -0.542 40.293 40.800 0.058 0.000 1.438 63 D HN 0.201 nan 8.370 nan 0.000 0.526 64 Q N -0.710 119.128 119.800 0.063 0.000 2.291 64 Q HA -0.035 4.290 4.340 -0.024 0.000 0.206 64 Q C 1.671 177.772 176.000 0.169 0.000 0.976 64 Q CA 2.325 58.160 55.803 0.052 0.000 0.875 64 Q CB -0.886 27.860 28.738 0.014 0.000 0.927 64 Q HN 0.588 nan 8.270 nan 0.000 0.450 65 R N -1.078 119.519 120.500 0.161 0.000 2.577 65 R HA 0.401 4.727 4.340 -0.024 0.000 0.344 65 R C 0.213 176.573 176.300 0.099 0.000 1.037 65 R CA -0.000 56.186 56.100 0.144 0.000 1.102 65 R CB -0.111 30.228 30.300 0.064 0.000 1.313 65 R HN 0.311 nan 8.270 nan 0.000 0.561 66 R N 0.871 121.471 120.500 0.168 0.000 2.508 66 R HA 0.442 4.768 4.340 -0.024 0.000 0.283 66 R C -1.815 174.558 176.300 0.123 0.000 1.120 66 R CA -0.744 55.351 56.100 -0.008 0.000 0.958 66 R CB 0.908 31.203 30.300 -0.008 0.000 1.215 66 R HN 0.168 nan 8.270 nan 0.000 0.427 67 F N 0.861 120.751 119.950 -0.100 0.000 2.719 67 F HA 0.782 5.295 4.527 -0.024 0.000 0.309 67 F C -1.543 174.168 175.800 -0.149 0.000 1.138 67 F CA -1.167 56.782 58.000 -0.085 0.000 0.943 67 F CB 1.036 40.008 39.000 -0.047 0.000 1.304 67 F HN 0.470 nan 8.300 nan 0.000 0.445 68 A N 0.911 123.785 122.820 0.091 0.000 2.303 68 A HA 0.701 5.007 4.320 -0.024 0.000 0.317 68 A C -0.839 176.854 177.584 0.182 0.000 1.149 68 A CA -0.473 51.564 52.037 -0.000 0.000 0.822 68 A CB 1.320 20.405 19.000 0.142 0.000 1.131 68 A HN 0.886 nan 8.150 nan 0.000 0.493 69 E N 0.942 121.223 120.200 0.136 0.000 2.317 69 E HA 0.432 4.768 4.350 -0.024 0.000 0.270 69 E C -1.316 175.384 176.600 0.166 0.000 0.885 69 E CA -0.391 56.108 56.400 0.165 0.000 0.760 69 E CB 1.572 31.355 29.700 0.138 0.000 1.227 69 E HN 0.713 nan 8.360 nan 0.000 0.434 70 E N 1.346 121.629 120.200 0.139 0.000 2.176 70 E HA 0.576 4.912 4.350 -0.024 0.000 0.267 70 E C -1.165 175.488 176.600 0.089 0.000 0.893 70 E CA -0.703 55.769 56.400 0.120 0.000 0.761 70 E CB 1.981 31.744 29.700 0.106 0.000 1.133 70 E HN 0.509 nan 8.360 nan 0.000 0.409 71 A N 2.808 125.677 122.820 0.081 0.000 2.347 71 A HA 0.480 4.786 4.320 -0.024 0.000 0.301 71 A C -0.265 177.349 177.584 0.051 0.000 1.163 71 A CA -0.810 51.264 52.037 0.061 0.000 0.860 71 A CB 0.715 19.750 19.000 0.058 0.000 1.367 71 A HN 0.735 nan 8.150 nan 0.000 0.461 72 E N -0.522 119.702 120.200 0.040 0.000 2.409 72 E HA 0.413 4.749 4.350 -0.024 0.000 0.257 72 E C 0.757 177.377 176.600 0.032 0.000 1.150 72 E CA -0.072 56.347 56.400 0.032 0.000 0.942 72 E CB 0.159 29.874 29.700 0.026 0.000 0.979 72 E HN 2.001 nan 8.360 nan 0.000 0.447 73 G N 0.688 109.504 108.800 0.026 0.000 2.179 73 G HA2 -0.193 3.753 3.960 -0.024 0.000 0.257 73 G HA3 -0.193 3.753 3.960 -0.024 0.000 0.257 73 G C 0.943 175.858 174.900 0.026 0.000 1.010 73 G CA 0.428 45.542 45.100 0.023 0.000 0.736 73 G HN 1.714 nan 8.290 nan 0.000 0.513 74 G N -2.013 106.804 108.800 0.029 0.000 2.143 74 G HA2 -0.174 3.772 3.960 -0.024 0.000 0.249 74 G HA3 -0.174 3.772 3.960 -0.024 0.000 0.249 74 G C 0.373 175.306 174.900 0.055 0.000 0.981 74 G CA 0.334 45.451 45.100 0.028 0.000 0.665 74 G HN 1.216 nan 8.290 nan 0.000 0.528 75 L N 0.423 121.686 121.223 0.067 0.000 2.410 75 L HA 0.412 4.737 4.340 -0.024 0.000 0.273 75 L C 0.647 177.593 176.870 0.126 0.000 1.152 75 L CA 0.268 55.165 54.840 0.094 0.000 0.855 75 L CB 0.638 42.743 42.059 0.077 0.000 1.129 75 L HN 0.303 nan 8.230 nan 0.000 0.463 76 C N 4.754 124.166 119.300 0.187 0.000 2.547 76 C HA 0.669 5.115 4.460 -0.024 0.000 0.313 76 C C 0.156 175.373 174.990 0.380 0.000 1.191 76 C CA -0.967 58.221 59.018 0.283 0.000 1.474 76 C CB 2.073 29.999 27.740 0.310 0.000 2.081 76 C HN 0.785 nan 8.230 nan 0.000 0.476 77 R N 1.619 122.290 120.500 0.285 0.000 2.744 77 R HA 0.745 5.071 4.340 -0.024 0.000 0.279 77 R C -1.631 174.468 176.300 -0.335 0.000 0.977 77 R CA -0.842 55.286 56.100 0.047 0.000 0.906 77 R CB 1.966 32.242 30.300 -0.039 0.000 1.197 77 R HN 0.493 nan 8.270 nan 0.000 0.463 78 L N 2.167 122.887 121.223 -0.838 0.000 2.305 78 L HA 0.463 4.788 4.340 -0.024 0.000 0.284 78 L C -0.734 175.720 176.870 -0.694 0.000 1.013 78 L CA -0.245 53.955 54.840 -1.066 0.000 0.819 78 L CB 1.190 42.253 42.059 -1.660 0.000 1.227 78 L HN 0.473 nan 8.230 nan 0.000 0.417 79 R N 5.830 125.902 120.500 -0.713 0.000 2.393 79 R HA 0.669 4.994 4.340 -0.024 0.000 0.310 79 R C -1.132 174.807 176.300 -0.601 0.000 0.968 79 R CA -0.592 55.108 56.100 -0.667 0.000 0.867 79 R CB 1.676 31.444 30.300 -0.887 0.000 1.124 79 R HN 0.588 nan 8.270 nan 0.000 0.450 80 I N 4.417 124.752 120.570 -0.392 0.000 2.418 80 I HA 0.292 4.447 4.170 -0.024 0.000 0.287 80 I C -0.475 175.538 176.117 -0.174 0.000 1.008 80 I CA -0.679 60.468 61.300 -0.256 0.000 1.104 80 I CB 1.672 39.545 38.000 -0.212 0.000 1.264 80 I HN 0.337 nan 8.210 nan 0.000 0.438 81 L N 6.400 127.561 121.223 -0.102 0.000 2.275 81 L HA 0.602 4.928 4.340 -0.024 0.000 0.288 81 L C 0.669 177.518 176.870 -0.034 0.000 1.046 81 L CA -0.709 54.102 54.840 -0.048 0.000 0.805 81 L CB 1.323 43.390 42.059 0.013 0.000 1.193 81 L HN 0.887 nan 8.230 nan 0.000 0.426 82 A N 2.812 125.610 122.820 -0.036 0.000 2.108 82 A HA -0.010 4.296 4.320 -0.024 0.000 0.270 82 A C 0.616 178.183 177.584 -0.029 0.000 1.390 82 A CA 0.262 52.282 52.037 -0.027 0.000 0.729 82 A CB -1.431 17.561 19.000 -0.013 0.000 1.185 82 A HN 1.061 nan 8.150 nan 0.000 0.318 83 A N 1.939 124.734 122.820 -0.041 0.000 2.520 83 A HA 0.480 4.786 4.320 -0.024 0.000 0.235 83 A C 0.550 178.121 177.584 -0.022 0.000 1.065 83 A CA 0.993 53.005 52.037 -0.040 0.000 0.764 83 A CB 0.142 19.111 19.000 -0.053 0.000 1.002 83 A HN 0.881 nan 8.150 nan 0.000 0.502 84 E N 0.511 120.703 120.200 -0.012 0.000 2.263 84 E HA 0.345 4.681 4.350 -0.024 0.000 0.264 84 E C 0.529 177.131 176.600 0.002 0.000 0.923 84 E CA -0.960 55.438 56.400 -0.003 0.000 0.802 84 E CB 1.566 31.269 29.700 0.004 0.000 1.228 84 E HN 0.647 nan 8.360 nan 0.000 0.417 85 R N 0.931 121.433 120.500 0.004 0.000 2.117 85 R HA -0.148 4.178 4.340 -0.024 0.000 0.243 85 R C 1.946 178.257 176.300 0.018 0.000 1.143 85 R CA 1.636 57.741 56.100 0.008 0.000 0.968 85 R CB -0.372 29.932 30.300 0.006 0.000 0.863 85 R HN 0.680 nan 8.270 nan 0.000 0.444 86 G N 0.548 109.360 108.800 0.020 0.000 2.559 86 G HA2 -0.189 3.757 3.960 -0.024 0.000 0.216 86 G HA3 -0.189 3.757 3.960 -0.024 0.000 0.216 86 G C 0.725 175.653 174.900 0.047 0.000 1.126 86 G CA 0.369 45.486 45.100 0.028 0.000 0.778 86 G HN 0.235 nan 8.290 nan 0.000 0.543 87 D N 1.033 121.466 120.400 0.054 0.000 2.264 87 D HA 0.052 4.678 4.640 -0.024 0.000 0.208 87 D C 1.847 178.245 176.300 0.163 0.000 0.966 87 D CA 0.605 54.669 54.000 0.106 0.000 0.864 87 D CB -0.010 40.824 40.800 0.056 0.000 0.933 87 D HN 0.321 nan 8.370 nan 0.000 0.499 88 A N 0.353 123.227 122.820 0.091 0.000 2.531 88 A HA 0.472 4.777 4.320 -0.024 0.000 0.236 88 A C 0.944 178.590 177.584 0.103 0.000 1.062 88 A CA 0.910 52.999 52.037 0.086 0.000 0.760 88 A CB 0.350 19.369 19.000 0.030 0.000 0.995 88 A HN 0.292 nan 8.150 nan 0.000 0.501 89 G N -0.234 108.624 108.800 0.097 0.000 2.327 89 G HA2 0.419 4.365 3.960 -0.024 0.000 0.291 89 G HA3 0.419 4.365 3.960 -0.024 0.000 0.291 89 G C -1.217 173.665 174.900 -0.031 0.000 1.290 89 G CA -0.983 44.141 45.100 0.039 0.000 0.857 89 G HN 0.586 nan 8.290 nan 0.000 0.520 90 F N 0.732 120.652 119.950 -0.049 0.000 2.405 90 F HA 0.617 5.129 4.527 -0.025 0.000 0.355 90 F C -0.282 175.465 175.800 -0.089 0.000 1.121 90 F CA -0.300 57.708 58.000 0.013 0.000 1.112 90 F CB 1.376 40.372 39.000 -0.006 0.000 1.126 90 F HN 0.298 nan 8.300 nan 0.000 0.481 91 Y N 1.377 121.766 120.300 0.149 0.000 2.342 91 Y HA 0.460 4.996 4.550 -0.025 0.000 0.334 91 Y C 0.307 176.302 175.900 0.159 0.000 1.067 91 Y CA -0.753 57.446 58.100 0.165 0.000 1.128 91 Y CB 1.818 40.374 38.460 0.161 0.000 1.200 91 Y HN 0.399 nan 8.280 nan 0.000 0.464 92 T N 2.514 117.215 114.554 0.245 0.000 2.807 92 T HA 0.287 4.623 4.350 -0.024 0.000 0.279 92 T C -1.125 173.585 174.700 0.017 0.000 0.993 92 T CA -0.555 61.605 62.100 0.101 0.000 0.970 92 T CB 0.924 69.821 68.868 0.048 0.000 0.950 92 T HN 0.738 nan 8.240 nan 0.000 0.441 93 C N 5.227 124.407 119.300 -0.200 0.000 2.264 93 C HA 0.557 5.003 4.460 -0.024 0.000 0.324 93 C C -0.260 174.617 174.990 -0.187 0.000 1.267 93 C CA -0.853 57.871 59.018 -0.489 0.000 1.618 93 C CB -0.777 26.509 27.740 -0.757 0.000 2.278 93 C HN 0.688 nan 8.230 nan 0.000 0.499 94 K N 4.396 124.706 120.400 -0.150 0.000 2.185 94 K HA 0.705 5.011 4.320 -0.024 0.000 0.269 94 K C -0.405 176.188 176.600 -0.010 0.000 0.987 94 K CA -0.017 56.260 56.287 -0.015 0.000 0.865 94 K CB 1.880 34.362 32.500 -0.029 0.000 1.090 94 K HN 0.792 nan 8.250 nan 0.000 0.450 95 A N 2.333 125.172 122.820 0.032 0.000 2.371 95 A HA 0.690 4.996 4.320 -0.024 0.000 0.311 95 A C -0.993 176.552 177.584 -0.065 0.000 1.068 95 A CA -0.685 51.304 52.037 -0.079 0.000 0.744 95 A CB 1.269 20.103 19.000 -0.277 0.000 1.239 95 A HN 0.361 nan 8.150 nan 0.000 0.435 96 V N 3.175 123.049 119.914 -0.066 0.000 2.760 96 V HA 0.598 4.703 4.120 -0.024 0.000 0.309 96 V C -0.740 175.319 176.094 -0.058 0.000 1.077 96 V CA -0.678 61.592 62.300 -0.050 0.000 0.910 96 V CB 2.042 33.843 31.823 -0.036 0.000 1.008 96 V HN 1.184 nan 8.190 nan 0.000 0.424 97 N N 2.082 120.748 118.700 -0.057 0.000 3.278 97 N HA 0.353 5.079 4.740 -0.024 0.000 0.307 97 N C 0.287 175.716 175.510 -0.134 0.000 1.551 97 N CA -0.786 52.217 53.050 -0.079 0.000 0.794 97 N CB 0.986 39.442 38.487 -0.051 0.000 1.770 97 N HN 0.309 nan 8.380 nan 0.000 0.612 98 E N -1.312 118.725 120.200 -0.272 0.000 2.333 98 E HA -0.027 4.309 4.350 -0.024 0.000 0.198 98 E C 0.061 176.368 176.600 -0.489 0.000 1.007 98 E CA 1.349 57.483 56.400 -0.444 0.000 0.845 98 E CB -0.355 28.934 29.700 -0.686 0.000 0.766 98 E HN 0.514 nan 8.360 nan 0.000 0.507 99 Y N -1.464 118.822 120.300 -0.023 0.000 2.467 99 Y HA 0.471 5.017 4.550 -0.008 0.000 0.250 99 Y C 0.994 176.880 175.900 -0.023 0.000 1.155 99 Y CA 0.201 58.288 58.100 -0.022 0.000 1.249 99 Y CB 1.137 39.582 38.460 -0.024 0.000 1.146 99 Y HN -0.001 nan 8.280 nan 0.000 0.524 100 G N -0.565 108.278 108.800 0.072 0.000 2.327 100 G HA2 0.564 4.510 3.960 -0.024 0.000 0.291 100 G HA3 0.564 4.510 3.960 -0.024 0.000 0.291 100 G C -1.908 172.996 174.900 0.007 0.000 1.290 100 G CA -0.268 44.856 45.100 0.040 0.000 0.857 100 G HN 0.265 nan 8.290 nan 0.000 0.520 101 A N -0.768 122.056 122.820 0.007 0.000 2.515 101 A HA 0.995 5.301 4.320 -0.024 0.000 0.298 101 A C -0.577 177.019 177.584 0.019 0.000 1.059 101 A CA -0.348 51.689 52.037 0.001 0.000 0.698 101 A CB 2.375 21.378 19.000 0.005 0.000 1.289 101 A HN 1.324 nan 8.150 nan 0.000 0.404 102 R N -0.093 120.430 120.500 0.038 0.000 2.710 102 R HA 0.634 4.960 4.340 -0.024 0.000 0.270 102 R C -1.367 175.093 176.300 0.267 0.000 1.021 102 R CA -0.277 55.901 56.100 0.129 0.000 0.889 102 R CB 1.710 32.082 30.300 0.120 0.000 1.243 102 R HN 1.012 nan 8.270 nan 0.000 0.464 103 Q N 1.515 121.477 119.800 0.269 0.000 2.511 103 Q HA 0.716 5.041 4.340 -0.024 0.000 0.289 103 Q C -1.321 174.630 176.000 -0.083 0.000 1.021 103 Q CA -1.067 54.829 55.803 0.154 0.000 0.785 103 Q CB 2.129 30.893 28.738 0.043 0.000 1.472 103 Q HN 0.812 nan 8.270 nan 0.000 0.411 104 C N -1.542 117.544 119.300 -0.356 0.000 3.236 104 C HA 0.918 5.364 4.460 -0.024 0.000 0.312 104 C C -0.991 173.879 174.990 -0.201 0.000 1.374 104 C CA -0.480 58.327 59.018 -0.352 0.000 1.455 104 C CB 1.802 29.160 27.740 -0.636 0.000 1.834 104 C HN 1.131 nan 8.230 nan 0.000 0.460 105 E N 0.475 120.623 120.200 -0.088 0.000 2.383 105 E HA 0.732 5.068 4.350 -0.024 0.000 0.275 105 E C -1.129 175.515 176.600 0.073 0.000 0.918 105 E CA -0.366 56.059 56.400 0.040 0.000 0.764 105 E CB 2.414 32.169 29.700 0.092 0.000 1.252 105 E HN 1.455 nan 8.360 nan 0.000 0.449 106 A N 2.671 125.571 122.820 0.132 0.000 2.599 106 A HA 0.613 4.918 4.320 -0.024 0.000 0.290 106 A C -1.495 176.092 177.584 0.005 0.000 1.101 106 A CA -0.720 51.362 52.037 0.075 0.000 0.674 106 A CB 1.698 20.711 19.000 0.022 0.000 1.277 106 A HN 0.568 nan 8.150 nan 0.000 0.419 107 R N 0.186 120.566 120.500 -0.200 0.000 2.407 107 R HA 0.624 4.950 4.340 -0.024 0.000 0.303 107 R C -1.601 174.567 176.300 -0.219 0.000 0.981 107 R CA -0.594 55.215 56.100 -0.484 0.000 0.905 107 R CB 1.076 30.896 30.300 -0.801 0.000 1.099 107 R HN 0.678 nan 8.270 nan 0.000 0.459 108 L N 3.284 124.428 121.223 -0.132 0.000 2.296 108 L HA 0.404 4.729 4.340 -0.024 0.000 0.286 108 L C -0.938 175.880 176.870 -0.086 0.000 1.023 108 L CA 0.092 54.872 54.840 -0.099 0.000 0.812 108 L CB 1.602 43.603 42.059 -0.096 0.000 1.223 108 L HN 0.673 nan 8.230 nan 0.000 0.421 109 E N 3.552 123.700 120.200 -0.086 0.000 2.221 109 E HA 0.661 4.997 4.350 -0.024 0.000 0.268 109 E C -1.405 175.168 176.600 -0.044 0.000 0.933 109 E CA -0.977 55.388 56.400 -0.059 0.000 0.809 109 E CB 2.606 32.271 29.700 -0.058 0.000 1.190 109 E HN 0.391 nan 8.360 nan 0.000 0.406 110 V N 2.591 122.488 119.914 -0.027 0.000 2.483 110 V HA 0.378 4.483 4.120 -0.024 0.000 0.297 110 V C -0.284 175.799 176.094 -0.018 0.000 1.027 110 V CA -0.798 61.487 62.300 -0.024 0.000 0.855 110 V CB 1.587 33.400 31.823 -0.016 0.000 0.995 110 V HN 0.579 nan 8.190 nan 0.000 0.424 111 R N 2.033 122.522 120.500 -0.020 0.000 2.573 111 R HA 0.664 4.990 4.340 -0.024 0.000 0.272 111 R C 0.771 177.063 176.300 -0.013 0.000 1.009 111 R CA -0.296 55.795 56.100 -0.015 0.000 1.059 111 R CB 1.308 31.598 30.300 -0.017 0.000 1.112 111 R HN 0.890 nan 8.270 nan 0.000 0.517 112 G N 0.000 108.794 108.800 -0.009 0.000 5.446 112 G HA2 0.000 3.946 3.960 -0.024 0.000 0.244 112 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 112 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925