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 1hii_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.253 177.300 -0.078 0.000 1.155 1 P CA 0.000 63.054 63.100 -0.077 0.000 0.800 1 P CB 0.000 31.652 31.700 -0.079 0.000 0.726 2 Q N 1.633 121.316 119.800 -0.195 0.000 2.337 2 Q HA 0.681 5.020 4.340 -0.002 0.000 0.266 2 Q C -1.517 174.323 176.000 -0.266 0.000 1.023 2 Q CA -0.598 55.149 55.803 -0.095 0.000 0.829 2 Q CB 1.153 29.871 28.738 -0.033 0.000 1.306 2 Q HN 0.344 nan 8.270 nan 0.000 0.449 3 F N 1.816 121.779 119.950 0.022 0.000 2.402 3 F HA 0.206 4.732 4.527 -0.002 0.000 0.355 3 F C 1.239 177.048 175.800 0.015 0.000 1.123 3 F CA -0.510 57.504 58.000 0.022 0.000 1.021 3 F CB 1.963 40.969 39.000 0.010 0.000 1.160 3 F HN 0.712 nan 8.300 nan 0.000 0.451 4 S N 2.775 118.567 115.700 0.154 0.000 2.481 4 S HA -0.034 4.434 4.470 -0.002 0.000 0.231 4 S C 1.114 175.687 174.600 -0.045 0.000 0.996 4 S CA 0.588 58.858 58.200 0.115 0.000 0.942 4 S CB -0.401 62.963 63.200 0.273 0.000 0.768 4 S HN 0.777 nan 8.310 nan 0.000 0.520 5 L N -2.926 118.305 121.223 0.013 0.000 4.950 5 L HA -0.210 4.128 4.340 -0.002 0.000 0.413 5 L C 1.020 177.780 176.870 -0.183 0.000 1.020 5 L CA 0.891 55.672 54.840 -0.098 0.000 1.239 5 L CB -2.370 39.581 42.059 -0.179 0.000 2.004 5 L HN 0.423 nan 8.230 nan 0.000 0.658 6 W N 0.906 122.233 121.300 0.045 0.000 2.519 6 W HA 0.020 4.679 4.660 -0.002 0.000 0.266 6 W C 1.568 178.104 176.519 0.029 0.000 1.253 6 W CA 0.751 58.114 57.345 0.029 0.000 1.274 6 W CB 0.216 29.689 29.460 0.022 0.000 1.114 6 W HN 0.012 nan 8.180 nan 0.000 0.596 7 K N 0.141 120.664 120.400 0.206 0.000 2.350 7 K HA 0.397 4.716 4.320 -0.002 0.000 0.241 7 K C -0.538 176.114 176.600 0.087 0.000 0.994 7 K CA -1.377 54.992 56.287 0.137 0.000 0.839 7 K CB 1.456 34.037 32.500 0.136 0.000 1.244 7 K HN -0.326 nan 8.250 nan 0.000 0.443 8 R N 2.446 122.978 120.500 0.053 0.000 2.502 8 R HA 0.023 4.361 4.340 -0.002 0.000 0.292 8 R C -1.872 174.444 176.300 0.026 0.000 0.998 8 R CA -0.767 55.343 56.100 0.017 0.000 1.056 8 R CB 0.112 30.412 30.300 -0.001 0.000 0.939 8 R HN 0.260 nan 8.270 nan 0.000 0.411 9 P HA 0.022 nan 4.420 nan 0.000 0.256 9 P C -0.938 176.253 177.300 -0.181 0.000 1.688 9 P CA 0.109 63.143 63.100 -0.110 0.000 1.162 9 P CB 0.417 31.934 31.700 -0.306 0.000 1.870 10 V N 4.500 124.385 119.914 -0.048 0.000 2.435 10 V HA 0.443 4.561 4.120 -0.002 0.000 0.290 10 V C 0.748 176.833 176.094 -0.015 0.000 1.030 10 V CA -0.579 61.680 62.300 -0.068 0.000 0.881 10 V CB 2.019 33.817 31.823 -0.042 0.000 0.983 10 V HN 0.395 nan 8.190 nan 0.000 0.445 11 V N 1.700 121.565 119.914 -0.082 0.000 3.167 11 V HA 0.735 4.854 4.120 -0.002 0.000 0.310 11 V C -0.310 175.711 176.094 -0.121 0.000 1.207 11 V CA -0.692 61.589 62.300 -0.031 0.000 1.059 11 V CB 2.180 34.020 31.823 0.028 0.000 1.079 11 V HN 0.666 nan 8.190 nan 0.000 0.446 12 T N 1.950 116.449 114.554 -0.091 0.000 2.799 12 T HA 0.818 5.166 4.350 -0.002 0.000 0.286 12 T C -0.006 174.567 174.700 -0.211 0.000 0.973 12 T CA 0.349 62.340 62.100 -0.182 0.000 1.035 12 T CB 1.092 69.874 68.868 -0.144 0.000 0.932 12 T HN 1.389 nan 8.240 nan 0.000 0.469 13 A N 2.925 125.538 122.820 -0.345 0.000 2.384 13 A HA 0.808 5.127 4.320 -0.002 0.000 0.312 13 A C -1.724 175.617 177.584 -0.405 0.000 1.113 13 A CA -0.792 51.108 52.037 -0.228 0.000 0.779 13 A CB 1.079 19.941 19.000 -0.231 0.000 1.307 13 A HN 0.806 nan 8.150 nan 0.000 0.436 14 Y N 0.467 120.798 120.300 0.051 0.000 2.328 14 Y HA 0.524 5.072 4.550 -0.003 0.000 0.333 14 Y C -0.223 175.720 175.900 0.072 0.000 0.958 14 Y CA -0.230 57.896 58.100 0.043 0.000 1.167 14 Y CB 1.594 40.074 38.460 0.032 0.000 1.151 14 Y HN 0.436 nan 8.280 nan 0.000 0.470 15 I N 4.483 125.139 120.570 0.143 0.000 2.371 15 I HA 0.209 4.377 4.170 -0.002 0.000 0.282 15 I C -0.353 175.810 176.117 0.077 0.000 1.031 15 I CA -0.446 60.923 61.300 0.115 0.000 1.180 15 I CB 0.882 38.936 38.000 0.089 0.000 1.336 15 I HN 0.634 nan 8.210 nan 0.000 0.467 16 E N 4.827 125.073 120.200 0.076 0.000 2.389 16 E HA -0.257 4.091 4.350 -0.002 0.000 0.243 16 E C 1.083 177.722 176.600 0.066 0.000 1.154 16 E CA 0.994 57.424 56.400 0.049 0.000 0.723 16 E CB -1.429 28.276 29.700 0.010 0.000 1.261 16 E HN 1.184 nan 8.360 nan 0.000 0.390 17 G N -0.368 108.503 108.800 0.119 0.000 2.284 17 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.247 17 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.247 17 G C 0.212 175.243 174.900 0.217 0.000 1.012 17 G CA 0.540 45.728 45.100 0.147 0.000 0.618 17 G HN 0.371 nan 8.290 nan 0.000 0.521 18 Q N 1.731 121.610 119.800 0.131 0.000 2.295 18 Q HA 0.455 4.793 4.340 -0.002 0.000 0.259 18 Q C -2.621 173.368 176.000 -0.018 0.000 0.976 18 Q CA -1.786 54.057 55.803 0.067 0.000 0.923 18 Q CB 1.138 29.883 28.738 0.010 0.000 1.185 18 Q HN 0.258 nan 8.270 nan 0.000 0.410 19 P HA 0.077 nan 4.420 nan 0.000 0.271 19 P C -1.027 176.095 177.300 -0.297 0.000 1.220 19 P CA -0.098 62.732 63.100 -0.451 0.000 0.768 19 P CB 0.888 32.422 31.700 -0.276 0.000 0.848 20 V N 2.607 122.309 119.914 -0.352 0.000 3.012 20 V HA 0.394 4.513 4.120 -0.002 0.000 0.307 20 V C -1.116 174.810 176.094 -0.280 0.000 1.166 20 V CA -0.889 61.263 62.300 -0.246 0.000 0.974 20 V CB 2.478 34.187 31.823 -0.190 0.000 1.040 20 V HN 0.305 nan 8.190 nan 0.000 0.428 21 E N 3.091 123.160 120.200 -0.217 0.000 2.146 21 E HA 0.607 4.955 4.350 -0.002 0.000 0.282 21 E C -0.709 175.742 176.600 -0.247 0.000 0.989 21 E CA -0.128 56.148 56.400 -0.208 0.000 0.799 21 E CB 1.549 31.167 29.700 -0.136 0.000 1.088 21 E HN 0.813 nan 8.360 nan 0.000 0.397 22 V N 2.095 121.809 119.914 -0.334 0.000 2.914 22 V HA 0.622 4.740 4.120 -0.002 0.000 0.314 22 V C -0.927 174.999 176.094 -0.280 0.000 1.084 22 V CA -1.307 60.756 62.300 -0.394 0.000 0.963 22 V CB 1.640 32.937 31.823 -0.878 0.000 1.025 22 V HN 0.563 nan 8.190 nan 0.000 0.432 23 L N 3.714 124.821 121.223 -0.194 0.000 2.275 23 L HA 0.568 4.907 4.340 -0.002 0.000 0.288 23 L C -0.391 176.412 176.870 -0.112 0.000 1.046 23 L CA -0.266 54.492 54.840 -0.136 0.000 0.805 23 L CB 0.873 42.880 42.059 -0.085 0.000 1.193 23 L HN 0.719 nan 8.230 nan 0.000 0.426 24 L N 5.114 126.243 121.223 -0.156 0.000 2.325 24 L HA 0.305 4.644 4.340 -0.002 0.000 0.284 24 L C -0.442 176.374 176.870 -0.090 0.000 1.089 24 L CA -0.078 54.689 54.840 -0.121 0.000 0.836 24 L CB 0.323 42.218 42.059 -0.274 0.000 1.184 24 L HN 0.585 nan 8.230 nan 0.000 0.444 25 D N 1.787 122.170 120.400 -0.028 0.000 2.440 25 D HA 0.122 4.760 4.640 -0.002 0.000 0.239 25 D C 1.132 177.418 176.300 -0.023 0.000 1.084 25 D CA -0.372 53.611 54.000 -0.029 0.000 0.843 25 D CB 1.700 42.494 40.800 -0.011 0.000 1.097 25 D HN 0.575 nan 8.370 nan 0.000 0.531 26 T N -0.115 114.419 114.554 -0.034 0.000 3.055 26 T HA 0.061 4.410 4.350 -0.002 0.000 0.265 26 T C 1.485 176.171 174.700 -0.024 0.000 1.111 26 T CA 0.533 62.617 62.100 -0.027 0.000 1.118 26 T CB 0.107 68.957 68.868 -0.030 0.000 0.909 26 T HN 0.302 nan 8.240 nan 0.000 0.501 27 G N 0.474 109.259 108.800 -0.026 0.000 3.448 27 G HA2 0.585 4.544 3.960 -0.002 0.000 0.261 27 G HA3 0.585 4.544 3.960 -0.002 0.000 0.261 27 G C 0.162 175.049 174.900 -0.021 0.000 1.173 27 G CA -0.056 45.029 45.100 -0.024 0.000 0.835 27 G HN 0.797 nan 8.290 nan 0.000 0.534 28 A N 0.010 122.822 122.820 -0.015 0.000 2.330 28 A HA 0.580 4.899 4.320 -0.002 0.000 0.313 28 A C 0.414 177.994 177.584 -0.007 0.000 1.124 28 A CA -0.541 51.491 52.037 -0.009 0.000 0.774 28 A CB 1.278 20.279 19.000 0.001 0.000 1.198 28 A HN 0.025 nan 8.150 nan 0.000 0.465 29 D N 0.772 121.168 120.400 -0.006 0.000 2.149 29 D HA -0.017 4.622 4.640 -0.002 0.000 0.201 29 D C 0.022 176.318 176.300 -0.007 0.000 0.972 29 D CA 1.460 55.456 54.000 -0.006 0.000 0.835 29 D CB 0.300 41.100 40.800 -0.001 0.000 0.966 29 D HN 0.640 nan 8.370 nan 0.000 0.476 30 D N -0.493 119.907 120.400 -0.001 0.000 2.467 30 D HA 0.358 4.996 4.640 -0.002 0.000 0.245 30 D C -0.482 175.823 176.300 0.008 0.000 1.038 30 D CA -0.476 53.524 54.000 -0.000 0.000 1.038 30 D CB 1.583 42.391 40.800 0.013 0.000 1.278 30 D HN -0.277 nan 8.370 nan 0.000 0.564 31 S N 0.166 115.869 115.700 0.006 0.000 2.454 31 S HA 0.618 5.086 4.470 -0.002 0.000 0.306 31 S C -0.243 174.402 174.600 0.075 0.000 1.100 31 S CA -0.659 57.569 58.200 0.046 0.000 1.087 31 S CB 0.992 64.161 63.200 -0.052 0.000 1.019 31 S HN 0.417 nan 8.310 nan 0.000 0.480 32 I N 3.163 123.794 120.570 0.102 0.000 2.533 32 I HA 0.720 4.888 4.170 -0.002 0.000 0.290 32 I C -1.587 174.580 176.117 0.083 0.000 1.056 32 I CA -0.533 60.815 61.300 0.080 0.000 1.057 32 I CB 1.317 39.348 38.000 0.052 0.000 1.240 32 I HN 0.407 nan 8.210 nan 0.000 0.423 33 V N 6.538 126.494 119.914 0.071 0.000 2.876 33 V HA 0.896 5.014 4.120 -0.002 0.000 0.312 33 V C -0.015 176.089 176.094 0.016 0.000 1.085 33 V CA -0.421 61.905 62.300 0.043 0.000 0.945 33 V CB 1.647 33.506 31.823 0.060 0.000 1.017 33 V HN 0.900 nan 8.190 nan 0.000 0.428 34 A N 1.911 124.728 122.820 -0.005 0.000 2.330 34 A HA 0.808 5.127 4.320 -0.002 0.000 0.329 34 A C 1.015 178.585 177.584 -0.024 0.000 1.135 34 A CA 0.031 52.060 52.037 -0.012 0.000 0.817 34 A CB 1.190 20.182 19.000 -0.014 0.000 1.269 34 A HN 2.233 nan 8.150 nan 0.000 0.469 35 G N -0.532 108.254 108.800 -0.024 0.000 2.148 35 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.254 35 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.254 35 G C 0.134 175.013 174.900 -0.035 0.000 0.981 35 G CA 0.806 45.889 45.100 -0.028 0.000 0.670 35 G HN 1.950 nan 8.290 nan 0.000 0.528 36 I N -3.211 117.333 120.570 -0.043 0.000 2.646 36 I HA 0.927 5.095 4.170 -0.002 0.000 0.299 36 I C -0.595 175.474 176.117 -0.079 0.000 1.036 36 I CA -1.558 59.708 61.300 -0.057 0.000 1.074 36 I CB 2.145 40.107 38.000 -0.063 0.000 1.258 36 I HN -0.118 nan 8.210 nan 0.000 0.430 37 E N 3.805 123.958 120.200 -0.079 0.000 2.156 37 E HA 0.491 4.840 4.350 -0.002 0.000 0.279 37 E C -0.226 176.281 176.600 -0.156 0.000 0.965 37 E CA -0.289 56.058 56.400 -0.088 0.000 0.789 37 E CB 1.737 31.415 29.700 -0.037 0.000 1.098 37 E HN 0.736 nan 8.360 nan 0.000 0.397 38 L N 2.578 123.626 121.223 -0.291 0.000 2.858 38 L HA 0.462 4.801 4.340 -0.002 0.000 0.251 38 L C 0.877 177.642 176.870 -0.174 0.000 1.149 38 L CA 0.256 54.819 54.840 -0.462 0.000 0.955 38 L CB 0.157 41.511 42.059 -1.175 0.000 1.289 38 L HN 0.778 nan 8.230 nan 0.000 0.542 39 G N 0.689 109.532 108.800 0.071 0.000 2.447 39 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.220 39 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.220 39 G C -0.087 175.104 174.900 0.484 0.000 1.261 39 G CA 0.052 45.297 45.100 0.242 0.000 1.000 39 G HN 0.127 nan 8.290 nan 0.000 0.515 40 N N 0.022 118.929 118.700 0.346 0.000 2.299 40 N HA -0.031 4.708 4.740 -0.002 0.000 0.187 40 N C 0.756 176.301 175.510 0.058 0.000 1.099 40 N CA 0.165 53.372 53.050 0.262 0.000 0.867 40 N CB 0.004 38.557 38.487 0.110 0.000 0.974 40 N HN 0.368 nan 8.380 nan 0.000 0.477 41 N N 1.144 119.941 118.700 0.161 0.000 3.178 41 N HA -0.012 4.726 4.740 -0.002 0.000 0.300 41 N C -1.491 173.974 175.510 -0.075 0.000 1.242 41 N CA -0.036 53.026 53.050 0.021 0.000 1.192 41 N CB -0.690 37.852 38.487 0.091 0.000 1.463 41 N HN 0.259 nan 8.380 nan 0.000 0.539 42 Y N -1.560 118.577 120.300 -0.272 0.000 2.615 42 Y HA 0.728 5.276 4.550 -0.002 0.000 0.341 42 Y C -0.796 174.945 175.900 -0.266 0.000 1.089 42 Y CA -1.524 56.278 58.100 -0.498 0.000 1.049 42 Y CB 0.558 38.394 38.460 -1.040 0.000 1.296 42 Y HN 0.076 nan 8.280 nan 0.000 0.470 43 S N 1.539 117.200 115.700 -0.065 0.000 2.513 43 S HA 0.687 5.155 4.470 -0.002 0.000 0.299 43 S C -3.162 171.500 174.600 0.105 0.000 1.087 43 S CA -1.772 56.410 58.200 -0.030 0.000 1.012 43 S CB 2.059 65.227 63.200 -0.054 0.000 1.044 43 S HN 0.654 nan 8.310 nan 0.000 0.485 44 P HA 0.453 nan 4.420 nan 0.000 0.275 44 P C -0.996 176.326 177.300 0.038 0.000 1.227 44 P CA -0.393 62.761 63.100 0.090 0.000 0.781 44 P CB 0.677 32.427 31.700 0.082 0.000 0.906 45 K N 2.172 122.590 120.400 0.029 0.000 2.508 45 K HA 0.562 4.881 4.320 -0.002 0.000 0.260 45 K C -0.943 175.678 176.600 0.035 0.000 0.949 45 K CA -0.765 55.538 56.287 0.026 0.000 0.834 45 K CB 1.250 33.766 32.500 0.028 0.000 1.365 45 K HN 0.267 nan 8.250 nan 0.000 0.437 46 I N 2.659 123.254 120.570 0.040 0.000 2.412 46 I HA 0.460 4.628 4.170 -0.002 0.000 0.296 46 I C -0.661 175.538 176.117 0.136 0.000 0.987 46 I CA -0.970 60.374 61.300 0.074 0.000 1.180 46 I CB 1.458 39.468 38.000 0.016 0.000 1.340 46 I HN 0.319 nan 8.210 nan 0.000 0.455 47 V N 5.171 125.192 119.914 0.179 0.000 2.656 47 V HA 0.845 4.964 4.120 -0.002 0.000 0.307 47 V C -0.031 176.170 176.094 0.178 0.000 1.051 47 V CA -0.269 62.127 62.300 0.159 0.000 0.893 47 V CB 2.055 33.925 31.823 0.078 0.000 0.999 47 V HN 0.904 nan 8.190 nan 0.000 0.426 48 G N 3.289 112.131 108.800 0.071 0.000 2.388 48 G HA2 0.742 4.700 3.960 -0.002 0.000 0.330 48 G HA3 0.742 4.700 3.960 -0.002 0.000 0.330 48 G C -0.149 174.594 174.900 -0.262 0.000 1.142 48 G CA 0.087 44.977 45.100 -0.349 0.000 0.908 48 G HN 1.231 nan 8.290 nan 0.000 0.473 49 G N -0.049 108.569 108.800 -0.303 0.000 3.247 49 G HA2 0.412 4.370 3.960 -0.002 0.000 0.226 49 G HA3 0.412 4.370 3.960 -0.002 0.000 0.226 49 G C 0.750 175.534 174.900 -0.193 0.000 1.220 49 G CA -0.521 44.470 45.100 -0.182 0.000 0.875 49 G HN 0.540 nan 8.290 nan 0.000 0.606 50 I N 0.271 120.766 120.570 -0.125 0.000 2.353 50 I HA 0.042 4.211 4.170 -0.002 0.000 0.248 50 I C 2.296 178.351 176.117 -0.104 0.000 1.119 50 I CA 1.446 62.683 61.300 -0.105 0.000 1.417 50 I CB 0.168 38.127 38.000 -0.068 0.000 1.078 50 I HN 0.498 nan 8.210 nan 0.000 0.421 51 G N -0.186 108.555 108.800 -0.097 0.000 3.088 51 G HA2 0.461 4.419 3.960 -0.002 0.000 0.217 51 G HA3 0.461 4.419 3.960 -0.002 0.000 0.217 51 G C 0.485 175.333 174.900 -0.086 0.000 1.159 51 G CA 0.538 45.594 45.100 -0.074 0.000 0.760 51 G HN 0.596 nan 8.290 nan 0.000 0.550 52 G N -0.875 107.822 108.800 -0.173 0.000 2.302 52 G HA2 0.283 4.241 3.960 -0.002 0.000 0.264 52 G HA3 0.283 4.241 3.960 -0.002 0.000 0.264 52 G C -1.343 173.351 174.900 -0.343 0.000 1.335 52 G CA -1.079 43.903 45.100 -0.197 0.000 0.982 52 G HN 0.106 nan 8.290 nan 0.000 0.473 53 F N 0.539 120.489 119.950 -0.001 0.000 2.541 53 F HA 0.868 5.393 4.527 -0.003 0.000 0.331 53 F C 0.850 176.650 175.800 -0.000 0.000 1.057 53 F CA -0.571 57.429 58.000 -0.000 0.000 0.975 53 F CB 2.014 41.014 39.000 -0.000 0.000 1.246 53 F HN 0.638 nan 8.300 nan 0.000 0.484 54 I N -1.028 119.667 120.570 0.209 0.000 2.913 54 I HA 0.562 4.730 4.170 -0.002 0.000 0.302 54 I C -1.397 174.778 176.117 0.097 0.000 1.246 54 I CA -1.084 60.283 61.300 0.113 0.000 1.010 54 I CB 2.156 40.193 38.000 0.061 0.000 1.259 54 I HN 0.317 nan 8.210 nan 0.000 0.434 55 N N 2.732 121.467 118.700 0.060 0.000 2.530 55 N HA 0.624 5.363 4.740 -0.002 0.000 0.277 55 N C -0.405 175.122 175.510 0.027 0.000 1.168 55 N CA -0.047 53.026 53.050 0.039 0.000 0.979 55 N CB 1.696 40.196 38.487 0.023 0.000 1.141 55 N HN 0.904 nan 8.380 nan 0.000 0.459 56 T N -2.462 112.103 114.554 0.019 0.000 2.816 56 T HA 0.507 4.855 4.350 -0.002 0.000 0.299 56 T C -0.842 173.845 174.700 -0.022 0.000 1.230 56 T CA -1.011 61.094 62.100 0.008 0.000 1.007 56 T CB 1.765 70.652 68.868 0.032 0.000 1.289 56 T HN 0.225 nan 8.240 nan 0.000 0.508 57 K N 0.976 121.343 120.400 -0.054 0.000 2.307 57 K HA 0.420 4.738 4.320 -0.002 0.000 0.263 57 K C -0.655 175.894 176.600 -0.086 0.000 0.973 57 K CA -0.605 55.579 56.287 -0.172 0.000 0.846 57 K CB 1.964 34.165 32.500 -0.499 0.000 1.100 57 K HN 0.704 nan 8.250 nan 0.000 0.438 58 E N 3.862 124.011 120.200 -0.084 0.000 2.115 58 E HA 0.136 4.485 4.350 -0.002 0.000 0.282 58 E C -1.306 175.222 176.600 -0.120 0.000 0.987 58 E CA -0.583 55.801 56.400 -0.027 0.000 0.797 58 E CB 0.577 30.280 29.700 0.006 0.000 1.086 58 E HN 0.401 nan 8.360 nan 0.000 0.397 59 Y N 3.419 123.766 120.300 0.079 0.000 2.328 59 Y HA 0.312 4.861 4.550 -0.002 0.000 0.337 59 Y C 0.360 176.285 175.900 0.042 0.000 1.008 59 Y CA -0.644 57.504 58.100 0.079 0.000 1.129 59 Y CB 1.351 39.853 38.460 0.070 0.000 1.185 59 Y HN 0.260 nan 8.280 nan 0.000 0.476 60 K N 1.942 122.431 120.400 0.150 0.000 2.118 60 K HA 0.229 4.548 4.320 -0.002 0.000 0.254 60 K C 0.058 176.707 176.600 0.083 0.000 0.961 60 K CA -0.804 55.535 56.287 0.087 0.000 0.876 60 K CB 0.859 33.386 32.500 0.044 0.000 1.077 60 K HN 0.723 nan 8.250 nan 0.000 0.440 61 N N 0.448 119.177 118.700 0.049 0.000 2.758 61 N HA -0.156 4.583 4.740 -0.002 0.000 0.248 61 N C -1.038 174.497 175.510 0.042 0.000 1.076 61 N CA 0.227 53.299 53.050 0.037 0.000 0.696 61 N CB -0.625 37.883 38.487 0.035 0.000 0.979 61 N HN 0.195 nan 8.380 nan 0.000 0.550 62 V N 1.048 120.987 119.914 0.041 0.000 2.583 62 V HA 0.106 4.225 4.120 -0.002 0.000 0.287 62 V C 0.960 177.065 176.094 0.019 0.000 1.051 62 V CA -0.282 62.038 62.300 0.032 0.000 1.010 62 V CB 1.696 33.536 31.823 0.029 0.000 0.988 62 V HN 0.163 nan 8.190 nan 0.000 0.478 63 E N 4.567 124.782 120.200 0.025 0.000 2.290 63 E HA 0.384 4.733 4.350 -0.002 0.000 0.277 63 E C -1.158 175.474 176.600 0.052 0.000 1.035 63 E CA -0.267 56.152 56.400 0.031 0.000 0.873 63 E CB 0.597 30.317 29.700 0.032 0.000 1.029 63 E HN 0.576 nan 8.360 nan 0.000 0.419 64 I N 4.076 124.679 120.570 0.056 0.000 2.498 64 I HA 0.237 4.406 4.170 -0.002 0.000 0.290 64 I C -0.547 175.649 176.117 0.131 0.000 1.032 64 I CA -0.562 60.802 61.300 0.107 0.000 1.073 64 I CB 2.076 40.111 38.000 0.059 0.000 1.251 64 I HN 0.468 nan 8.210 nan 0.000 0.426 65 E N 5.378 125.697 120.200 0.199 0.000 2.155 65 E HA 0.638 4.987 4.350 -0.002 0.000 0.264 65 E C -1.390 175.368 176.600 0.264 0.000 0.886 65 E CA -0.546 55.971 56.400 0.195 0.000 0.752 65 E CB 2.989 32.791 29.700 0.170 0.000 1.133 65 E HN 0.293 nan 8.360 nan 0.000 0.414 66 V N 5.076 125.118 119.914 0.214 0.000 2.891 66 V HA 0.226 4.344 4.120 -0.002 0.000 0.304 66 V C -0.484 175.709 176.094 0.165 0.000 1.171 66 V CA -0.588 61.842 62.300 0.215 0.000 0.943 66 V CB 1.361 33.361 31.823 0.294 0.000 1.037 66 V HN 0.877 nan 8.190 nan 0.000 0.427 67 L N 6.337 127.652 121.223 0.152 0.000 3.678 67 L HA -0.215 4.123 4.340 -0.002 0.000 0.425 67 L C 0.923 177.856 176.870 0.106 0.000 1.240 67 L CA 0.902 55.823 54.840 0.135 0.000 0.876 67 L CB -1.266 40.884 42.059 0.152 0.000 1.766 67 L HN 1.023 nan 8.230 nan 0.000 0.917 68 N N -2.258 116.501 118.700 0.098 0.000 2.778 68 N HA -0.166 4.573 4.740 -0.002 0.000 0.249 68 N C 0.136 175.682 175.510 0.060 0.000 1.069 68 N CA 1.505 54.596 53.050 0.067 0.000 0.831 68 N CB -0.439 38.078 38.487 0.052 0.000 1.142 68 N HN 0.486 nan 8.380 nan 0.000 0.573 69 K N 0.916 121.361 120.400 0.075 0.000 2.203 69 K HA 0.419 4.737 4.320 -0.002 0.000 0.251 69 K C 0.269 176.908 176.600 0.065 0.000 0.944 69 K CA -0.472 55.852 56.287 0.062 0.000 0.829 69 K CB 2.360 34.898 32.500 0.063 0.000 1.125 69 K HN 0.082 nan 8.250 nan 0.000 0.430 70 K N 1.735 122.162 120.400 0.046 0.000 2.413 70 K HA 0.414 4.733 4.320 -0.002 0.000 0.257 70 K C -0.814 175.804 176.600 0.029 0.000 0.946 70 K CA -0.616 55.696 56.287 0.042 0.000 0.823 70 K CB 1.171 33.689 32.500 0.030 0.000 1.109 70 K HN 0.449 nan 8.250 nan 0.000 0.427 71 V N 0.651 120.580 119.914 0.024 0.000 3.078 71 V HA 0.669 4.788 4.120 -0.002 0.000 0.311 71 V C -1.183 174.908 176.094 -0.005 0.000 1.138 71 V CA -1.174 61.127 62.300 0.002 0.000 1.007 71 V CB 1.994 33.806 31.823 -0.018 0.000 1.045 71 V HN 0.728 nan 8.190 nan 0.000 0.432 72 R N 1.654 122.147 120.500 -0.011 0.000 2.387 72 R HA 0.896 5.234 4.340 -0.002 0.000 0.314 72 R C -0.461 175.823 176.300 -0.027 0.000 0.958 72 R CA -0.120 55.974 56.100 -0.009 0.000 0.846 72 R CB 1.730 32.031 30.300 0.002 0.000 1.147 72 R HN 1.266 nan 8.270 nan 0.000 0.447 73 A N 1.641 124.438 122.820 -0.038 0.000 2.609 73 A HA 0.513 4.831 4.320 -0.002 0.000 0.291 73 A C -0.712 176.851 177.584 -0.036 0.000 1.096 73 A CA -0.643 51.359 52.037 -0.058 0.000 0.684 73 A CB 1.722 20.647 19.000 -0.125 0.000 1.282 73 A HN 0.470 nan 8.150 nan 0.000 0.412 74 T N 1.900 116.437 114.554 -0.028 0.000 2.851 74 T HA 0.476 4.825 4.350 -0.002 0.000 0.298 74 T C -0.128 174.572 174.700 0.000 0.000 0.977 74 T CA 0.444 62.550 62.100 0.009 0.000 1.126 74 T CB -0.128 68.747 68.868 0.012 0.000 0.916 74 T HN 0.365 nan 8.240 nan 0.000 0.529 75 I N 3.586 124.194 120.570 0.063 0.000 2.608 75 I HA 0.431 4.599 4.170 -0.002 0.000 0.295 75 I C -0.115 176.093 176.117 0.152 0.000 1.049 75 I CA -0.816 60.529 61.300 0.075 0.000 1.063 75 I CB 2.042 40.081 38.000 0.066 0.000 1.248 75 I HN 0.562 nan 8.210 nan 0.000 0.424 76 M N 4.594 124.267 119.600 0.121 0.000 2.456 76 M HA 0.427 4.906 4.480 -0.002 0.000 0.324 76 M C -0.138 176.236 176.300 0.123 0.000 1.124 76 M CA -0.688 54.693 55.300 0.135 0.000 0.959 76 M CB 2.382 35.030 32.600 0.081 0.000 1.692 76 M HN 0.614 nan 8.290 nan 0.000 0.444 77 T N -0.425 114.212 114.554 0.139 0.000 2.823 77 T HA 0.936 5.284 4.350 -0.002 0.000 0.279 77 T C -0.106 174.618 174.700 0.040 0.000 0.998 77 T CA -0.609 61.539 62.100 0.081 0.000 0.994 77 T CB 1.943 70.859 68.868 0.081 0.000 0.960 77 T HN 0.984 nan 8.240 nan 0.000 0.448 78 G N 0.994 109.808 108.800 0.022 0.000 2.342 78 G HA2 0.379 4.338 3.960 -0.002 0.000 0.297 78 G HA3 0.379 4.338 3.960 -0.002 0.000 0.297 78 G C -1.791 173.114 174.900 0.007 0.000 1.313 78 G CA -0.919 44.188 45.100 0.011 0.000 0.830 78 G HN 0.734 nan 8.290 nan 0.000 0.506 79 D N 0.492 120.896 120.400 0.006 0.000 2.498 79 D HA 0.457 5.095 4.640 -0.002 0.000 0.229 79 D C 0.315 176.617 176.300 0.002 0.000 1.188 79 D CA 0.544 54.545 54.000 0.003 0.000 1.028 79 D CB 0.360 41.162 40.800 0.003 0.000 1.087 79 D HN 0.441 nan 8.370 nan 0.000 0.510 80 T N 1.990 116.544 114.554 -0.001 0.000 2.856 80 T HA 0.452 4.801 4.350 -0.002 0.000 0.283 80 T C -1.698 172.995 174.700 -0.011 0.000 1.008 80 T CA -2.011 60.087 62.100 -0.004 0.000 0.997 80 T CB 1.545 70.414 68.868 0.001 0.000 0.992 80 T HN 0.035 nan 8.240 nan 0.000 0.454 81 P HA 0.317 nan 4.420 nan 0.000 0.222 81 P C -0.299 176.987 177.300 -0.024 0.000 1.153 81 P CA 0.647 63.736 63.100 -0.017 0.000 0.798 81 P CB 0.186 31.875 31.700 -0.017 0.000 0.796 82 I N -0.930 119.625 120.570 -0.026 0.000 2.686 82 I HA 0.243 4.412 4.170 -0.002 0.000 0.295 82 I C -0.565 175.531 176.117 -0.036 0.000 1.114 82 I CA -1.161 60.117 61.300 -0.036 0.000 1.038 82 I CB 2.111 40.089 38.000 -0.037 0.000 1.238 82 I HN -0.307 nan 8.210 nan 0.000 0.420 83 N N 5.837 124.503 118.700 -0.056 0.000 2.470 83 N HA 0.357 5.096 4.740 -0.002 0.000 0.268 83 N C -0.756 174.722 175.510 -0.053 0.000 1.136 83 N CA -0.176 52.841 53.050 -0.055 0.000 0.961 83 N CB 1.301 39.727 38.487 -0.102 0.000 1.067 83 N HN 0.324 nan 8.380 nan 0.000 0.468 84 I N 2.538 123.122 120.570 0.023 0.000 2.377 84 I HA 0.344 4.513 4.170 -0.002 0.000 0.293 84 I C -0.375 175.902 176.117 0.267 0.000 0.987 84 I CA -0.547 60.796 61.300 0.072 0.000 1.185 84 I CB 0.652 38.684 38.000 0.053 0.000 1.341 84 I HN 0.222 nan 8.210 nan 0.000 0.455 85 F N 4.215 124.136 119.950 -0.049 0.000 2.366 85 F HA 0.564 5.090 4.527 -0.001 0.000 0.366 85 F C 0.825 176.598 175.800 -0.046 0.000 1.096 85 F CA -0.973 57.001 58.000 -0.044 0.000 1.060 85 F CB 1.263 40.230 39.000 -0.054 0.000 1.282 85 F HN 0.510 nan 8.300 nan 0.000 0.450 86 G N 3.297 112.137 108.800 0.067 0.000 2.494 86 G HA2 0.202 4.161 3.960 -0.002 0.000 0.270 86 G HA3 0.202 4.161 3.960 -0.002 0.000 0.270 86 G C 1.086 175.975 174.900 -0.018 0.000 1.423 86 G CA -0.536 44.573 45.100 0.016 0.000 1.055 86 G HN 0.565 nan 8.290 nan 0.000 0.536 87 R N 0.357 120.844 120.500 -0.021 0.000 2.152 87 R HA -0.128 4.210 4.340 -0.002 0.000 0.232 87 R C 2.340 178.615 176.300 -0.041 0.000 1.117 87 R CA 1.399 57.483 56.100 -0.026 0.000 0.981 87 R CB -0.232 30.056 30.300 -0.019 0.000 0.870 87 R HN 0.673 nan 8.270 nan 0.000 0.451 88 N N 1.185 119.853 118.700 -0.054 0.000 2.289 88 N HA -0.180 4.558 4.740 -0.002 0.000 0.184 88 N C 1.539 176.990 175.510 -0.098 0.000 1.016 88 N CA 1.436 54.447 53.050 -0.065 0.000 0.872 88 N CB -0.188 38.260 38.487 -0.065 0.000 0.973 88 N HN 0.317 nan 8.380 nan 0.000 0.433 89 I N 0.257 120.742 120.570 -0.143 0.000 2.628 89 I HA -0.001 4.168 4.170 -0.002 0.000 0.255 89 I C 2.209 178.270 176.117 -0.093 0.000 1.119 89 I CA 0.136 61.319 61.300 -0.196 0.000 1.448 89 I CB 0.007 37.721 38.000 -0.477 0.000 1.133 89 I HN -0.028 nan 8.210 nan 0.000 0.438 90 L N 0.720 121.913 121.223 -0.051 0.000 2.042 90 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 90 L C 2.808 179.672 176.870 -0.010 0.000 1.076 90 L CA 2.092 56.924 54.840 -0.013 0.000 0.749 90 L CB -1.216 40.838 42.059 -0.008 0.000 0.893 90 L HN 0.419 nan 8.230 nan 0.000 0.432 91 T N -2.537 112.006 114.554 -0.019 0.000 2.821 91 T HA -0.073 4.276 4.350 -0.002 0.000 0.267 91 T C 1.972 176.666 174.700 -0.011 0.000 1.046 91 T CA 0.850 62.943 62.100 -0.012 0.000 1.139 91 T CB -0.344 68.515 68.868 -0.015 0.000 0.871 91 T HN 0.308 nan 8.240 nan 0.000 0.454 92 A N 1.668 124.475 122.820 -0.023 0.000 1.972 92 A HA 0.191 4.510 4.320 -0.002 0.000 0.219 92 A C 2.384 179.966 177.584 -0.004 0.000 1.169 92 A CA 1.152 53.177 52.037 -0.020 0.000 0.635 92 A CB -0.829 18.148 19.000 -0.038 0.000 0.810 92 A HN 0.568 nan 8.150 nan 0.000 0.446 93 L N -1.588 119.637 121.223 0.002 0.000 2.313 93 L HA 0.133 4.472 4.340 -0.002 0.000 0.214 93 L C 1.671 178.558 176.870 0.028 0.000 1.119 93 L CA 0.649 55.504 54.840 0.025 0.000 0.809 93 L CB -0.455 41.630 42.059 0.043 0.000 0.933 93 L HN 0.586 nan 8.230 nan 0.000 0.449 94 G N 0.743 109.554 108.800 0.020 0.000 2.165 94 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.226 94 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.226 94 G C -0.039 174.879 174.900 0.030 0.000 1.035 94 G CA 0.102 45.215 45.100 0.022 0.000 0.744 94 G HN 0.232 nan 8.290 nan 0.000 0.501 95 M N 1.591 121.210 119.600 0.030 0.000 2.277 95 M HA 0.642 5.121 4.480 -0.002 0.000 0.350 95 M C 0.675 176.991 176.300 0.027 0.000 1.180 95 M CA 0.188 55.512 55.300 0.039 0.000 1.103 95 M CB 1.159 33.783 32.600 0.040 0.000 1.577 95 M HN 0.745 nan 8.290 nan 0.000 0.459 96 S N 3.897 119.617 115.700 0.033 0.000 2.667 96 S HA 0.744 5.213 4.470 -0.002 0.000 0.292 96 S C -1.367 173.247 174.600 0.024 0.000 1.126 96 S CA -1.076 57.137 58.200 0.022 0.000 0.881 96 S CB 1.701 64.914 63.200 0.021 0.000 1.132 96 S HN 0.737 nan 8.310 nan 0.000 0.492 97 L N 2.191 123.422 121.223 0.013 0.000 2.287 97 L HA 0.589 4.928 4.340 -0.002 0.000 0.287 97 L C -1.199 175.677 176.870 0.009 0.000 1.022 97 L CA -0.311 54.534 54.840 0.009 0.000 0.814 97 L CB 0.890 42.946 42.059 -0.005 0.000 1.217 97 L HN 0.756 nan 8.230 nan 0.000 0.420 98 N N 5.979 124.687 118.700 0.013 0.000 2.321 98 N HA 0.486 5.224 4.740 -0.002 0.000 0.299 98 N C -1.126 174.387 175.510 0.006 0.000 1.048 98 N CA -0.504 52.553 53.050 0.012 0.000 0.836 98 N CB 2.750 41.250 38.487 0.020 0.000 1.269 98 N HN 0.557 nan 8.380 nan 0.000 0.486 99 L N 0.000 121.226 121.223 0.004 0.000 2.949 99 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 99 L CA 0.000 54.841 54.840 0.002 0.000 0.813 99 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502