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 1w89_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSTTFNIQDG PDFQDRVVNS ETPVVVDFHA QWCGPCKILG PRLEKMVAKQ DATA SEQUENCE HGKVVMAKVD IDDHTDLAIE YEVSAVPTVL AMKNGDVVDK FVGIKDEDQL DATA SEQUENCE EAFLKKLIG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.927 174.900 0.045 0.000 0.946 -1 G CA 0.000 45.119 45.100 0.031 0.000 0.502 0 S N 0.800 116.536 115.700 0.059 0.000 2.578 0 S HA 0.497 4.967 4.470 -0.000 0.000 0.283 0 S C 1.481 176.130 174.600 0.082 0.000 1.195 0 S CA 0.661 58.896 58.200 0.058 0.000 1.050 0 S CB 1.370 64.600 63.200 0.049 0.000 1.012 0 S HN 0.763 nan 8.310 nan 0.000 0.511 1 T N 0.527 115.106 114.554 0.041 0.000 3.252 1 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 1 T C 0.280 174.943 174.700 -0.062 0.000 1.123 1 T CA -0.056 62.056 62.100 0.019 0.000 1.006 1 T CB -0.434 68.427 68.868 -0.011 0.000 0.992 1 T HN 0.442 nan 8.240 nan 0.000 0.547 2 T N 2.949 117.468 114.554 -0.059 0.000 2.841 2 T HA 0.638 4.988 4.350 -0.000 0.000 0.285 2 T C -1.065 173.603 174.700 -0.054 0.000 0.991 2 T CA -0.792 61.203 62.100 -0.174 0.000 0.966 2 T CB 0.958 69.744 68.868 -0.136 0.000 0.962 2 T HN 0.407 nan 8.240 nan 0.000 0.438 3 F N 0.218 120.130 119.950 -0.063 0.000 2.588 3 F HA 0.751 5.278 4.527 0.000 0.000 0.310 3 F C -0.721 175.044 175.800 -0.059 0.000 1.082 3 F CA -1.467 56.500 58.000 -0.054 0.000 0.929 3 F CB 0.996 39.966 39.000 -0.050 0.000 1.254 3 F HN 0.200 nan 8.300 nan 0.000 0.455 4 N N 2.536 121.333 118.700 0.162 0.000 2.422 4 N HA 0.355 5.095 4.740 -0.000 0.000 0.266 4 N C -0.691 174.912 175.510 0.155 0.000 1.007 4 N CA -0.493 52.618 53.050 0.101 0.000 0.941 4 N CB 1.098 39.629 38.487 0.074 0.000 1.115 4 N HN 0.492 nan 8.380 nan 0.000 0.492 5 I N 2.491 123.135 120.570 0.123 0.000 2.587 5 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 5 I C 1.523 177.657 176.117 0.028 0.000 1.134 5 I CA 0.492 61.850 61.300 0.097 0.000 1.410 5 I CB 1.205 39.276 38.000 0.118 0.000 1.392 5 I HN 0.691 nan 8.210 nan 0.000 0.545 6 Q N 5.297 125.129 119.800 0.053 0.000 2.089 6 Q HA -0.052 4.288 4.340 -0.000 0.000 0.195 6 Q C -0.051 176.023 176.000 0.124 0.000 0.963 6 Q CA 1.294 57.154 55.803 0.095 0.000 0.834 6 Q CB 0.463 29.243 28.738 0.069 0.000 0.906 6 Q HN 0.826 nan 8.270 nan 0.000 0.452 7 D N -4.015 116.407 120.400 0.037 0.000 2.838 7 D HA 0.162 4.802 4.640 -0.000 0.000 0.334 7 D C 0.898 177.212 176.300 0.022 0.000 1.315 7 D CA -0.051 53.981 54.000 0.052 0.000 0.917 7 D CB -0.301 40.557 40.800 0.096 0.000 1.435 7 D HN 0.096 nan 8.370 nan 0.000 0.517 8 G N 0.165 109.001 108.800 0.060 0.000 2.628 8 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 8 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 8 G C -0.897 174.080 174.900 0.128 0.000 1.240 8 G CA 1.935 47.091 45.100 0.093 0.000 0.792 8 G HN 0.459 nan 8.290 nan 0.000 0.593 9 P HA -0.143 nan 4.420 nan 0.000 0.220 9 P C 1.230 178.565 177.300 0.059 0.000 1.155 9 P CA 1.776 64.917 63.100 0.068 0.000 0.880 9 P CB -0.062 31.666 31.700 0.045 0.000 0.790 10 D N -2.340 118.096 120.400 0.060 0.000 2.117 10 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 10 D C 1.604 177.942 176.300 0.064 0.000 0.982 10 D CA 0.795 54.816 54.000 0.035 0.000 0.828 10 D CB -0.702 40.118 40.800 0.033 0.000 0.967 10 D HN 0.038 nan 8.370 nan 0.000 0.464 11 F N 0.673 120.609 119.950 -0.025 0.000 2.325 11 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 11 F C 2.240 178.054 175.800 0.023 0.000 1.090 11 F CA 0.811 58.807 58.000 -0.007 0.000 1.392 11 F CB 0.182 39.170 39.000 -0.021 0.000 1.053 11 F HN -0.093 nan 8.300 nan 0.000 0.521 12 Q N -0.095 119.803 119.800 0.163 0.000 2.083 12 Q HA -0.176 4.164 4.340 -0.000 0.000 0.198 12 Q C 1.742 177.742 176.000 0.000 0.000 0.969 12 Q CA 1.785 57.642 55.803 0.090 0.000 0.838 12 Q CB -0.651 28.146 28.738 0.098 0.000 0.900 12 Q HN 0.456 nan 8.270 nan 0.000 0.436 13 D N 0.303 120.689 120.400 -0.022 0.000 2.113 13 D HA -0.061 4.579 4.640 -0.000 0.000 0.206 13 D C 1.597 177.829 176.300 -0.113 0.000 0.979 13 D CA 0.981 54.944 54.000 -0.061 0.000 0.862 13 D CB 0.119 40.881 40.800 -0.064 0.000 1.013 13 D HN -0.000 nan 8.370 nan 0.000 0.455 14 R N -0.578 119.826 120.500 -0.160 0.000 2.307 14 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 14 R C 1.364 177.594 176.300 -0.116 0.000 1.000 14 R CA 0.226 56.184 56.100 -0.237 0.000 1.023 14 R CB 0.534 30.524 30.300 -0.516 0.000 0.908 14 R HN 0.211 nan 8.270 nan 0.000 0.473 15 V N -1.492 118.285 119.914 -0.228 0.000 2.950 15 V HA -0.037 4.083 4.120 -0.000 0.000 0.231 15 V C 1.884 177.809 176.094 -0.281 0.000 1.205 15 V CA 0.372 62.454 62.300 -0.364 0.000 1.239 15 V CB 0.128 31.327 31.823 -1.041 0.000 1.050 15 V HN -0.085 nan 8.190 nan 0.000 0.498 16 V N 1.295 121.053 119.914 -0.260 0.000 2.358 16 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 16 V C 1.719 177.786 176.094 -0.045 0.000 1.047 16 V CA 2.096 64.343 62.300 -0.087 0.000 1.035 16 V CB -0.664 31.181 31.823 0.038 0.000 0.658 16 V HN 0.564 nan 8.190 nan 0.000 0.452 17 N N -0.035 118.634 118.700 -0.053 0.000 2.314 17 N HA 0.057 4.797 4.740 -0.000 0.000 0.200 17 N C 0.560 176.042 175.510 -0.046 0.000 1.135 17 N CA 0.155 53.182 53.050 -0.037 0.000 0.835 17 N CB 0.104 38.573 38.487 -0.029 0.000 0.989 17 N HN 0.369 nan 8.380 nan 0.000 0.478 18 S N 1.051 116.717 115.700 -0.057 0.000 2.564 18 S HA 0.017 4.487 4.470 -0.000 0.000 0.278 18 S C 1.238 175.822 174.600 -0.027 0.000 1.333 18 S CA -0.453 57.722 58.200 -0.042 0.000 1.048 18 S CB 0.789 63.973 63.200 -0.027 0.000 0.900 18 S HN 0.361 nan 8.310 nan 0.000 0.505 19 E N 2.818 123.005 120.200 -0.020 0.000 2.472 19 E HA 0.090 4.440 4.350 -0.000 0.000 0.196 19 E C -0.257 176.337 176.600 -0.011 0.000 1.033 19 E CA 0.042 56.433 56.400 -0.015 0.000 0.886 19 E CB -0.057 29.634 29.700 -0.015 0.000 0.944 19 E HN 0.509 nan 8.360 nan 0.000 0.492 20 T N 3.541 118.090 114.554 -0.008 0.000 2.856 20 T HA 0.385 4.735 4.350 -0.000 0.000 0.283 20 T C -2.770 171.920 174.700 -0.016 0.000 1.008 20 T CA -1.668 60.428 62.100 -0.007 0.000 0.997 20 T CB 1.905 70.778 68.868 0.008 0.000 0.992 20 T HN -0.034 nan 8.240 nan 0.000 0.454 21 P HA 0.105 nan 4.420 nan 0.000 0.261 21 P C -0.900 176.373 177.300 -0.045 0.000 1.173 21 P CA -0.034 63.042 63.100 -0.041 0.000 0.760 21 P CB 0.233 31.901 31.700 -0.054 0.000 0.783 22 V N 4.762 124.643 119.914 -0.054 0.000 2.459 22 V HA 0.250 4.370 4.120 -0.000 0.000 0.295 22 V C 0.424 176.483 176.094 -0.058 0.000 1.029 22 V CA -0.821 61.434 62.300 -0.074 0.000 0.874 22 V CB 2.282 34.041 31.823 -0.105 0.000 0.985 22 V HN 0.224 nan 8.190 nan 0.000 0.438 23 V N 5.527 125.406 119.914 -0.060 0.000 2.370 23 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 23 V C -0.127 175.930 176.094 -0.062 0.000 1.029 23 V CA -0.314 61.989 62.300 0.005 0.000 0.870 23 V CB 1.875 33.746 31.823 0.080 0.000 0.984 23 V HN 0.662 nan 8.190 nan 0.000 0.451 24 V N 4.606 124.509 119.914 -0.017 0.000 2.328 24 V HA 0.296 4.416 4.120 -0.000 0.000 0.278 24 V C -0.131 175.945 176.094 -0.031 0.000 1.021 24 V CA -0.614 61.661 62.300 -0.041 0.000 0.838 24 V CB 1.546 33.415 31.823 0.077 0.000 0.999 24 V HN 0.884 nan 8.190 nan 0.000 0.447 25 D N 4.475 124.793 120.400 -0.137 0.000 2.411 25 D HA 0.283 4.923 4.640 -0.000 0.000 0.225 25 D C -0.552 175.684 176.300 -0.107 0.000 1.156 25 D CA -0.262 53.669 54.000 -0.116 0.000 0.874 25 D CB 0.361 41.056 40.800 -0.174 0.000 1.034 25 D HN 0.292 nan 8.370 nan 0.000 0.502 26 F N 5.011 124.920 119.950 -0.068 0.000 2.434 26 F HA 0.196 4.723 4.527 0.000 0.000 0.358 26 F C 0.964 176.774 175.800 0.016 0.000 1.136 26 F CA -0.217 57.776 58.000 -0.011 0.000 1.157 26 F CB 0.356 39.331 39.000 -0.040 0.000 1.167 26 F HN 0.410 nan 8.300 nan 0.000 0.539 27 H N 2.135 121.183 119.070 -0.037 0.000 2.855 27 H HA 0.911 5.467 4.556 -0.000 0.000 0.363 27 H C -1.762 173.435 175.328 -0.218 0.000 1.185 27 H CA -1.777 54.194 56.048 -0.129 0.000 1.174 27 H CB 1.517 31.199 29.762 -0.133 0.000 1.857 27 H HN 0.530 nan 8.280 nan 0.000 0.565 28 A N 1.396 123.846 122.820 -0.617 0.000 2.422 28 A HA 0.243 4.563 4.320 -0.000 0.000 0.302 28 A C 0.656 177.750 177.584 -0.818 0.000 1.041 28 A CA -0.714 50.759 52.037 -0.941 0.000 0.708 28 A CB 1.813 19.843 19.000 -1.617 0.000 1.257 28 A HN 0.825 nan 8.150 nan 0.000 0.414 29 Q N 1.103 120.516 119.800 -0.644 0.000 2.364 29 Q HA -0.111 4.229 4.340 -0.000 0.000 0.209 29 Q C 0.679 176.602 176.000 -0.128 0.000 0.977 29 Q CA 2.051 57.681 55.803 -0.288 0.000 0.885 29 Q CB 0.003 28.678 28.738 -0.105 0.000 0.941 29 Q HN 0.942 nan 8.270 nan 0.000 0.464 30 W N -2.594 118.678 121.300 -0.047 0.000 2.870 30 W HA 0.354 5.014 4.660 -0.000 0.000 0.358 30 W C 0.027 176.539 176.519 -0.012 0.000 1.043 30 W CA -0.711 56.620 57.345 -0.024 0.000 1.692 30 W CB -0.650 28.795 29.460 -0.025 0.000 1.100 30 W HN -0.051 nan 8.180 nan 0.000 0.557 31 C N 3.293 122.470 119.300 -0.205 0.000 2.330 31 C HA 0.664 5.124 4.460 -0.000 0.000 0.344 31 C C 2.060 177.023 174.990 -0.044 0.000 1.273 31 C CA 0.652 59.610 59.018 -0.100 0.000 1.879 31 C CB 0.533 28.027 27.740 -0.410 0.000 2.376 31 C HN 0.495 nan 8.230 nan 0.000 0.534 32 G N 5.979 114.800 108.800 0.035 0.000 2.604 32 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.216 32 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.216 32 G C -0.451 174.455 174.900 0.010 0.000 1.265 32 G CA 1.223 46.341 45.100 0.030 0.000 0.804 32 G HN 0.684 nan 8.290 nan 0.000 0.579 33 P HA -0.179 nan 4.420 nan 0.000 0.219 33 P C 1.876 179.175 177.300 -0.002 0.000 1.151 33 P CA 1.322 64.427 63.100 0.009 0.000 0.850 33 P CB -0.370 31.340 31.700 0.016 0.000 0.784 34 C N -0.869 118.415 119.300 -0.027 0.000 2.422 34 C HA -0.090 4.370 4.460 -0.000 0.000 0.279 34 C C 2.469 177.462 174.990 0.004 0.000 1.305 34 C CA 1.060 60.065 59.018 -0.022 0.000 1.757 34 C CB -1.445 26.249 27.740 -0.077 0.000 1.962 34 C HN 0.294 nan 8.230 nan 0.000 0.499 35 K N 0.373 120.772 120.400 -0.001 0.000 2.305 35 K HA 0.141 4.461 4.320 -0.000 0.000 0.199 35 K C 1.472 178.074 176.600 0.004 0.000 1.047 35 K CA 0.830 57.122 56.287 0.007 0.000 0.976 35 K CB -0.038 32.466 32.500 0.007 0.000 0.765 35 K HN 0.485 nan 8.250 nan 0.000 0.474 36 I N 0.055 120.627 120.570 0.004 0.000 2.339 36 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 36 I C 2.000 178.120 176.117 0.005 0.000 1.096 36 I CA 0.540 61.843 61.300 0.005 0.000 1.408 36 I CB -0.047 37.958 38.000 0.007 0.000 1.092 36 I HN 0.042 nan 8.210 nan 0.000 0.423 37 L N 1.116 122.346 121.223 0.011 0.000 2.072 37 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 37 L C 2.313 179.185 176.870 0.002 0.000 1.079 37 L CA 1.959 56.813 54.840 0.022 0.000 0.752 37 L CB -1.132 40.957 42.059 0.051 0.000 0.906 37 L HN 0.191 nan 8.230 nan 0.000 0.436 38 G N 0.566 109.354 108.800 -0.019 0.000 2.628 38 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 38 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 38 G C -0.562 174.301 174.900 -0.063 0.000 1.240 38 G CA 1.105 46.169 45.100 -0.060 0.000 0.792 38 G HN 0.435 nan 8.290 nan 0.000 0.593 39 P HA -0.101 nan 4.420 nan 0.000 0.218 39 P C 1.679 178.964 177.300 -0.026 0.000 1.148 39 P CA 1.172 64.251 63.100 -0.035 0.000 0.822 39 P CB -0.109 31.578 31.700 -0.022 0.000 0.784 40 R N -0.344 120.147 120.500 -0.015 0.000 2.115 40 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 40 R C 2.423 178.722 176.300 -0.002 0.000 1.100 40 R CA 0.591 56.687 56.100 -0.008 0.000 0.980 40 R CB -0.628 29.671 30.300 -0.002 0.000 0.875 40 R HN 0.170 nan 8.270 nan 0.000 0.445 41 L N 0.632 121.856 121.223 0.002 0.000 2.044 41 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 41 L C 2.274 179.134 176.870 -0.016 0.000 1.075 41 L CA 1.523 56.372 54.840 0.015 0.000 0.747 41 L CB -0.359 41.715 42.059 0.024 0.000 0.903 41 L HN 0.320 nan 8.230 nan 0.000 0.435 42 E N 0.207 120.380 120.200 -0.045 0.000 2.114 42 E HA -0.354 3.996 4.350 -0.000 0.000 0.199 42 E C 2.151 178.718 176.600 -0.054 0.000 1.008 42 E CA 1.986 58.348 56.400 -0.063 0.000 0.810 42 E CB 0.033 29.692 29.700 -0.070 0.000 0.739 42 E HN 0.278 nan 8.360 nan 0.000 0.456 43 K N -0.469 119.906 120.400 -0.041 0.000 2.057 43 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 43 K C 2.108 178.679 176.600 -0.049 0.000 1.049 43 K CA 1.581 57.844 56.287 -0.040 0.000 0.931 43 K CB 0.051 32.535 32.500 -0.026 0.000 0.714 43 K HN 0.146 nan 8.250 nan 0.000 0.440 44 M N 0.239 119.819 119.600 -0.033 0.000 2.254 44 M HA -0.101 4.379 4.480 -0.000 0.000 0.265 44 M C 2.123 178.392 176.300 -0.050 0.000 1.066 44 M CA 0.954 56.237 55.300 -0.029 0.000 1.123 44 M CB -0.288 32.316 32.600 0.007 0.000 1.388 44 M HN 0.017 nan 8.290 nan 0.000 0.425 45 V N 0.716 120.600 119.914 -0.050 0.000 2.343 45 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 45 V C 2.715 178.738 176.094 -0.118 0.000 1.051 45 V CA 1.837 64.096 62.300 -0.070 0.000 1.036 45 V CB -1.240 30.543 31.823 -0.067 0.000 0.654 45 V HN 0.474 nan 8.190 nan 0.000 0.451 46 A N -0.548 122.195 122.820 -0.127 0.000 1.969 46 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 46 A C 2.245 179.593 177.584 -0.392 0.000 1.169 46 A CA 1.827 53.759 52.037 -0.176 0.000 0.635 46 A CB -0.400 18.538 19.000 -0.103 0.000 0.810 46 A HN 0.511 nan 8.150 nan 0.000 0.445 47 K N -0.700 119.506 120.400 -0.324 0.000 2.365 47 K HA -0.027 4.292 4.320 -0.000 0.000 0.199 47 K C 1.827 178.157 176.600 -0.449 0.000 1.045 47 K CA 0.699 56.748 56.287 -0.398 0.000 0.962 47 K CB 0.085 32.502 32.500 -0.139 0.000 0.759 47 K HN 0.348 nan 8.250 nan 0.000 0.469 48 Q N -0.274 119.338 119.800 -0.314 0.000 2.389 48 Q HA -0.034 4.306 4.340 -0.000 0.000 0.204 48 Q C -0.422 175.534 176.000 -0.074 0.000 0.944 48 Q CA 0.704 56.419 55.803 -0.147 0.000 0.908 48 Q CB -0.017 28.676 28.738 -0.076 0.000 1.002 48 Q HN 0.425 nan 8.270 nan 0.000 0.493 49 H N -0.944 118.124 119.070 -0.003 0.000 2.748 49 H HA -0.178 4.378 4.556 -0.000 0.000 0.322 49 H C 1.016 176.344 175.328 -0.001 0.000 1.208 49 H CA 0.421 56.468 56.048 -0.001 0.000 1.151 49 H CB -1.542 28.219 29.762 -0.002 0.000 1.505 49 H HN 0.511 nan 8.280 nan 0.000 0.429 50 G N -0.832 108.008 108.800 0.067 0.000 2.232 50 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.226 50 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.226 50 G C 1.131 176.047 174.900 0.026 0.000 0.996 50 G CA 0.324 45.453 45.100 0.048 0.000 0.626 50 G HN 0.490 nan 8.290 nan 0.000 0.509 51 K N -0.471 119.941 120.400 0.020 0.000 2.283 51 K HA 0.422 4.742 4.320 -0.000 0.000 0.202 51 K C 0.718 177.309 176.600 -0.015 0.000 1.048 51 K CA 1.290 57.579 56.287 0.003 0.000 0.948 51 K CB 0.487 32.989 32.500 0.003 0.000 0.742 51 K HN 0.426 nan 8.250 nan 0.000 0.458 52 V N -0.144 119.757 119.914 -0.021 0.000 3.087 52 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 52 V C -1.669 174.404 176.094 -0.035 0.000 1.187 52 V CA -0.896 61.384 62.300 -0.033 0.000 0.999 52 V CB 2.372 34.169 31.823 -0.044 0.000 1.049 52 V HN -0.290 nan 8.190 nan 0.000 0.431 53 V N 5.526 125.411 119.914 -0.049 0.000 2.823 53 V HA 0.614 4.734 4.120 -0.000 0.000 0.312 53 V C -0.376 175.604 176.094 -0.190 0.000 1.072 53 V CA -0.623 61.630 62.300 -0.078 0.000 0.937 53 V CB 2.011 33.851 31.823 0.028 0.000 1.013 53 V HN 0.901 nan 8.190 nan 0.000 0.430 54 M N 4.685 124.090 119.600 -0.325 0.000 2.078 54 M HA 0.753 5.233 4.480 -0.000 0.000 0.320 54 M C -0.556 175.343 176.300 -0.669 0.000 0.969 54 M CA -0.546 54.528 55.300 -0.377 0.000 0.929 54 M CB 1.177 33.634 32.600 -0.238 0.000 1.504 54 M HN 0.733 nan 8.290 nan 0.000 0.419 55 A N 5.809 128.277 122.820 -0.587 0.000 2.276 55 A HA 0.549 4.869 4.320 -0.000 0.000 0.316 55 A C -0.745 176.625 177.584 -0.357 0.000 1.229 55 A CA -0.670 50.993 52.037 -0.624 0.000 0.851 55 A CB 0.660 19.397 19.000 -0.439 0.000 1.165 55 A HN 0.838 nan 8.150 nan 0.000 0.513 56 K N 1.880 122.094 120.400 -0.310 0.000 2.211 56 K HA 0.494 4.814 4.320 -0.000 0.000 0.275 56 K C -1.151 175.349 176.600 -0.167 0.000 1.024 56 K CA -0.394 55.733 56.287 -0.266 0.000 0.887 56 K CB 1.770 34.086 32.500 -0.308 0.000 1.084 56 K HN 0.420 nan 8.250 nan 0.000 0.463 57 V N 2.767 122.551 119.914 -0.216 0.000 2.378 57 V HA 0.059 4.179 4.120 -0.000 0.000 0.288 57 V C -0.484 175.666 176.094 0.093 0.000 1.016 57 V CA -0.893 61.292 62.300 -0.193 0.000 0.840 57 V CB 1.395 32.770 31.823 -0.747 0.000 0.994 57 V HN 0.689 nan 8.190 nan 0.000 0.431 58 D N 4.212 124.733 120.400 0.201 0.000 2.336 58 D HA 0.180 4.820 4.640 -0.000 0.000 0.249 58 D C 1.393 177.742 176.300 0.082 0.000 1.213 58 D CA -0.416 53.617 54.000 0.055 0.000 0.870 58 D CB 0.870 41.671 40.800 0.002 0.000 1.076 58 D HN 0.496 nan 8.370 nan 0.000 0.483 59 I N 1.854 122.465 120.570 0.067 0.000 2.614 59 I HA -0.155 4.015 4.170 -0.000 0.000 0.258 59 I C 0.603 176.778 176.117 0.097 0.000 1.189 59 I CA 1.167 62.562 61.300 0.157 0.000 1.462 59 I CB -0.422 37.712 38.000 0.224 0.000 1.092 59 I HN 0.288 nan 8.210 nan 0.000 0.442 60 D N 2.474 122.901 120.400 0.046 0.000 2.126 60 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 60 D C 1.655 177.912 176.300 -0.071 0.000 1.001 60 D CA 2.327 56.344 54.000 0.029 0.000 0.841 60 D CB -0.405 40.423 40.800 0.048 0.000 0.949 60 D HN 0.521 nan 8.370 nan 0.000 0.446 61 D N -0.639 119.621 120.400 -0.233 0.000 2.194 61 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 61 D C 0.441 176.439 176.300 -0.503 0.000 0.964 61 D CA 0.864 54.587 54.000 -0.461 0.000 0.846 61 D CB -0.034 40.295 40.800 -0.785 0.000 0.962 61 D HN 0.430 nan 8.370 nan 0.000 0.490 62 H N 0.034 119.128 119.070 0.040 0.000 2.645 62 H HA 0.300 4.856 4.556 -0.000 0.000 0.257 62 H C 0.378 175.744 175.328 0.064 0.000 1.269 62 H CA -0.082 55.990 56.048 0.040 0.000 1.409 62 H CB 0.641 30.412 29.762 0.013 0.000 1.434 62 H HN -0.087 nan 8.280 nan 0.000 0.505 63 T N 0.243 114.864 114.554 0.111 0.000 2.809 63 T HA -0.103 4.247 4.350 -0.000 0.000 0.260 63 T C 0.620 175.372 174.700 0.087 0.000 1.039 63 T CA 0.711 62.866 62.100 0.092 0.000 1.141 63 T CB -0.061 68.839 68.868 0.054 0.000 0.869 63 T HN 0.408 nan 8.240 nan 0.000 0.437 64 D N 1.083 121.530 120.400 0.078 0.000 2.498 64 D HA 0.343 4.983 4.640 -0.000 0.000 0.229 64 D C 0.311 176.665 176.300 0.089 0.000 1.188 64 D CA 0.040 54.080 54.000 0.065 0.000 1.028 64 D CB 0.396 41.224 40.800 0.046 0.000 1.087 64 D HN 0.007 nan 8.370 nan 0.000 0.510 65 L N 1.290 122.578 121.223 0.108 0.000 3.160 65 L HA 0.279 4.619 4.340 -0.000 0.000 0.335 65 L C 1.673 178.664 176.870 0.202 0.000 1.008 65 L CA 0.565 55.468 54.840 0.106 0.000 1.459 65 L CB -0.654 41.390 42.059 -0.025 0.000 2.451 65 L HN 0.234 nan 8.230 nan 0.000 0.588 66 A N 0.265 123.200 122.820 0.192 0.000 1.898 66 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 66 A C 2.056 179.630 177.584 -0.016 0.000 1.181 66 A CA 2.049 54.137 52.037 0.085 0.000 0.620 66 A CB -0.501 18.571 19.000 0.121 0.000 0.819 66 A HN 0.389 nan 8.150 nan 0.000 0.442 67 I N -0.831 119.744 120.570 0.009 0.000 2.286 67 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 67 I C 2.541 178.627 176.117 -0.053 0.000 1.104 67 I CA 1.360 62.647 61.300 -0.021 0.000 1.397 67 I CB -0.301 37.694 38.000 -0.008 0.000 1.072 67 I HN 0.462 nan 8.210 nan 0.000 0.417 68 E N 0.878 121.044 120.200 -0.057 0.000 2.077 68 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 68 E C 1.380 177.783 176.600 -0.328 0.000 0.989 68 E CA 1.575 57.875 56.400 -0.168 0.000 0.800 68 E CB 0.027 29.638 29.700 -0.148 0.000 0.746 68 E HN 0.520 nan 8.360 nan 0.000 0.452 69 Y N 0.580 120.840 120.300 -0.067 0.000 2.493 69 Y HA 0.146 4.696 4.550 -0.000 0.000 0.275 69 Y C -0.053 175.748 175.900 -0.165 0.000 1.183 69 Y CA 0.308 58.352 58.100 -0.093 0.000 1.258 69 Y CB 0.371 38.788 38.460 -0.071 0.000 1.108 69 Y HN 0.046 nan 8.280 nan 0.000 0.521 70 E N -0.892 119.267 120.200 -0.069 0.000 2.389 70 E HA -0.182 4.168 4.350 -0.000 0.000 0.243 70 E C -0.795 175.729 176.600 -0.127 0.000 1.154 70 E CA 0.143 56.494 56.400 -0.080 0.000 0.723 70 E CB -1.768 27.900 29.700 -0.053 0.000 1.261 70 E HN 0.044 nan 8.360 nan 0.000 0.390 71 V N 1.864 121.647 119.914 -0.217 0.000 2.389 71 V HA 0.117 4.237 4.120 -0.000 0.000 0.264 71 V C 1.298 177.308 176.094 -0.140 0.000 1.049 71 V CA 0.988 63.112 62.300 -0.293 0.000 0.932 71 V CB 1.372 32.787 31.823 -0.681 0.000 1.011 71 V HN 0.447 nan 8.190 nan 0.000 0.475 72 S N 3.306 118.954 115.700 -0.087 0.000 2.578 72 S HA 0.575 5.045 4.470 -0.000 0.000 0.228 72 S C 0.389 174.992 174.600 0.005 0.000 1.022 72 S CA 0.336 58.519 58.200 -0.028 0.000 0.967 72 S CB 0.644 63.831 63.200 -0.022 0.000 0.914 72 S HN 0.991 nan 8.310 nan 0.000 0.515 73 A N 1.088 123.904 122.820 -0.006 0.000 2.539 73 A HA 0.762 5.082 4.320 -0.000 0.000 0.296 73 A C -0.725 176.866 177.584 0.011 0.000 1.073 73 A CA -0.558 51.497 52.037 0.029 0.000 0.700 73 A CB 1.697 20.714 19.000 0.028 0.000 1.296 73 A HN 1.042 nan 8.150 nan 0.000 0.405 74 V N -0.310 119.621 119.914 0.028 0.000 2.513 74 V HA 0.829 4.949 4.120 -0.000 0.000 0.299 74 V C -2.655 173.419 176.094 -0.033 0.000 1.035 74 V CA -2.110 60.172 62.300 -0.029 0.000 0.889 74 V CB 1.264 33.009 31.823 -0.131 0.000 0.988 74 V HN 0.757 nan 8.190 nan 0.000 0.440 75 P HA 0.360 nan 4.420 nan 0.000 0.280 75 P C -0.361 176.904 177.300 -0.057 0.000 1.244 75 P CA 0.169 63.252 63.100 -0.029 0.000 0.784 75 P CB 1.107 32.795 31.700 -0.021 0.000 0.913 76 T N 2.136 116.654 114.554 -0.060 0.000 2.792 76 T HA 0.319 4.669 4.350 -0.000 0.000 0.280 76 T C -0.184 174.401 174.700 -0.191 0.000 0.990 76 T CA -0.399 61.611 62.100 -0.150 0.000 0.960 76 T CB 0.910 69.682 68.868 -0.161 0.000 0.939 76 T HN 0.076 nan 8.240 nan 0.000 0.439 77 V N 5.687 125.275 119.914 -0.543 0.000 2.370 77 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 77 V C -0.034 175.882 176.094 -0.298 0.000 1.029 77 V CA -0.735 61.242 62.300 -0.539 0.000 0.870 77 V CB 0.983 32.204 31.823 -1.004 0.000 0.984 77 V HN 0.712 nan 8.190 nan 0.000 0.451 78 L N 4.212 125.424 121.223 -0.018 0.000 2.325 78 L HA 0.778 5.118 4.340 -0.000 0.000 0.279 78 L C 0.433 177.388 176.870 0.141 0.000 1.054 78 L CA -0.499 54.386 54.840 0.074 0.000 0.804 78 L CB 1.552 43.680 42.059 0.115 0.000 1.200 78 L HN 0.680 nan 8.230 nan 0.000 0.436 79 A N 4.799 127.737 122.820 0.196 0.000 2.260 79 A HA 0.787 5.107 4.320 -0.000 0.000 0.314 79 A C -0.427 177.192 177.584 0.058 0.000 1.257 79 A CA -0.464 51.655 52.037 0.137 0.000 0.871 79 A CB 0.669 19.728 19.000 0.099 0.000 1.166 79 A HN 0.747 nan 8.150 nan 0.000 0.522 80 M N 2.448 122.055 119.600 0.011 0.000 2.465 80 M HA 0.530 5.010 4.480 -0.000 0.000 0.316 80 M C -0.521 175.765 176.300 -0.022 0.000 1.121 80 M CA -0.605 54.693 55.300 -0.004 0.000 0.934 80 M CB 2.343 34.924 32.600 -0.033 0.000 1.692 80 M HN 0.493 nan 8.290 nan 0.000 0.444 81 K N 2.096 122.491 120.400 -0.008 0.000 2.565 81 K HA 0.316 4.636 4.320 -0.000 0.000 0.251 81 K C -1.058 175.543 176.600 0.001 0.000 0.956 81 K CA -0.263 56.016 56.287 -0.013 0.000 0.809 81 K CB 1.378 33.868 32.500 -0.018 0.000 1.267 81 K HN 0.862 nan 8.250 nan 0.000 0.438 82 N N 1.561 120.259 118.700 -0.003 0.000 2.747 82 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 82 N C 0.549 176.071 175.510 0.020 0.000 1.107 82 N CA 0.915 53.968 53.050 0.005 0.000 0.707 82 N CB -0.932 37.560 38.487 0.009 0.000 1.054 82 N HN 1.010 nan 8.380 nan 0.000 0.555 83 G N -1.215 107.597 108.800 0.019 0.000 2.179 83 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 83 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 83 G C -0.495 174.475 174.900 0.116 0.000 0.977 83 G CA 0.369 45.503 45.100 0.057 0.000 0.641 83 G HN 0.548 nan 8.290 nan 0.000 0.533 84 D N -0.006 120.449 120.400 0.092 0.000 2.505 84 D HA 0.528 5.168 4.640 -0.000 0.000 0.249 84 D C 0.457 176.826 176.300 0.114 0.000 1.082 84 D CA -0.410 53.661 54.000 0.119 0.000 0.839 84 D CB 1.862 42.708 40.800 0.077 0.000 1.317 84 D HN 0.140 nan 8.370 nan 0.000 0.497 85 V N 4.349 124.363 119.914 0.166 0.000 2.425 85 V HA 0.026 4.146 4.120 -0.000 0.000 0.276 85 V C 1.650 177.806 176.094 0.103 0.000 1.017 85 V CA 0.098 62.483 62.300 0.141 0.000 1.062 85 V CB 0.645 32.583 31.823 0.192 0.000 0.997 85 V HN 0.544 nan 8.190 nan 0.000 0.476 86 V N 0.392 120.353 119.914 0.079 0.000 3.431 86 V HA 0.426 4.546 4.120 -0.000 0.000 0.253 86 V C 0.426 176.568 176.094 0.081 0.000 1.184 86 V CA 0.596 62.933 62.300 0.061 0.000 1.104 86 V CB 0.491 32.330 31.823 0.027 0.000 0.799 86 V HN 0.737 nan 8.190 nan 0.000 0.462 87 D N -0.536 119.938 120.400 0.123 0.000 2.615 87 D HA 0.537 5.177 4.640 -0.000 0.000 0.267 87 D C -1.485 174.960 176.300 0.241 0.000 1.236 87 D CA -0.491 53.631 54.000 0.203 0.000 0.839 87 D CB 2.726 43.695 40.800 0.281 0.000 1.380 87 D HN 0.238 nan 8.370 nan 0.000 0.433 88 K N 1.116 121.666 120.400 0.251 0.000 2.543 88 K HA 0.505 4.825 4.320 -0.000 0.000 0.255 88 K C -1.575 175.119 176.600 0.157 0.000 0.934 88 K CA -0.676 55.687 56.287 0.126 0.000 0.810 88 K CB 1.337 33.879 32.500 0.071 0.000 1.315 88 K HN 0.359 nan 8.250 nan 0.000 0.433 89 F N 0.379 120.275 119.950 -0.090 0.000 2.603 89 F HA 0.758 5.285 4.527 -0.000 0.000 0.317 89 F C -1.486 174.256 175.800 -0.096 0.000 1.066 89 F CA -1.129 56.793 58.000 -0.131 0.000 0.941 89 F CB 1.306 40.157 39.000 -0.248 0.000 1.291 89 F HN 0.030 nan 8.300 nan 0.000 0.472 90 V N 2.151 122.133 119.914 0.114 0.000 2.540 90 V HA 0.852 4.971 4.120 -0.000 0.000 0.302 90 V C 0.394 176.569 176.094 0.136 0.000 1.035 90 V CA 0.190 62.512 62.300 0.037 0.000 0.873 90 V CB 0.653 32.482 31.823 0.010 0.000 0.992 90 V HN 1.538 nan 8.190 nan 0.000 0.428 91 G N 4.288 113.149 108.800 0.102 0.000 2.545 91 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 91 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 91 G C -0.596 174.400 174.900 0.160 0.000 1.314 91 G CA -0.073 45.090 45.100 0.105 0.000 0.906 91 G HN 1.041 nan 8.290 nan 0.000 0.563 92 I N 0.769 121.389 120.570 0.083 0.000 2.395 92 I HA 0.662 4.832 4.170 -0.000 0.000 0.289 92 I C 0.145 176.244 176.117 -0.030 0.000 1.023 92 I CA -0.503 60.824 61.300 0.045 0.000 1.350 92 I CB 0.463 38.474 38.000 0.019 0.000 1.409 92 I HN 0.543 nan 8.210 nan 0.000 0.507 93 K N 5.145 125.491 120.400 -0.089 0.000 2.435 93 K HA 0.318 4.638 4.320 -0.000 0.000 0.251 93 K C -1.000 175.526 176.600 -0.123 0.000 0.954 93 K CA -0.818 55.346 56.287 -0.204 0.000 0.820 93 K CB 1.907 34.098 32.500 -0.515 0.000 1.292 93 K HN 0.709 nan 8.250 nan 0.000 0.436 94 D N 0.165 120.500 120.400 -0.107 0.000 2.249 94 D HA -0.033 4.607 4.640 -0.000 0.000 0.269 94 D C 0.805 177.074 176.300 -0.050 0.000 1.220 94 D CA 0.004 53.966 54.000 -0.063 0.000 1.016 94 D CB 0.464 41.234 40.800 -0.050 0.000 1.133 94 D HN 0.324 nan 8.370 nan 0.000 0.533 95 E N -0.753 119.427 120.200 -0.033 0.000 2.072 95 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 95 E C 1.444 178.032 176.600 -0.020 0.000 0.982 95 E CA 0.870 57.257 56.400 -0.021 0.000 0.803 95 E CB -0.157 29.534 29.700 -0.014 0.000 0.755 95 E HN 0.451 nan 8.360 nan 0.000 0.453 96 D N 0.280 120.665 120.400 -0.024 0.000 2.249 96 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 96 D C 1.846 178.132 176.300 -0.024 0.000 0.962 96 D CA 0.460 54.449 54.000 -0.019 0.000 0.860 96 D CB 0.152 40.942 40.800 -0.017 0.000 0.955 96 D HN 0.204 nan 8.370 nan 0.000 0.505 97 Q N 0.161 119.929 119.800 -0.054 0.000 2.172 97 Q HA 0.017 4.357 4.340 -0.000 0.000 0.200 97 Q C 2.401 178.346 176.000 -0.093 0.000 0.964 97 Q CA 0.395 56.143 55.803 -0.091 0.000 0.855 97 Q CB 0.215 28.859 28.738 -0.156 0.000 0.918 97 Q HN 0.264 nan 8.270 nan 0.000 0.444 98 L N 0.373 121.553 121.223 -0.072 0.000 2.046 98 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 98 L C 2.429 179.367 176.870 0.113 0.000 1.077 98 L CA 1.204 56.058 54.840 0.024 0.000 0.747 98 L CB -0.334 41.743 42.059 0.030 0.000 0.896 98 L HN 0.282 nan 8.230 nan 0.000 0.432 99 E N 0.089 120.321 120.200 0.053 0.000 2.072 99 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 99 E C 2.225 178.852 176.600 0.046 0.000 0.985 99 E CA 1.060 57.487 56.400 0.044 0.000 0.801 99 E CB 0.056 29.765 29.700 0.016 0.000 0.750 99 E HN 0.461 nan 8.360 nan 0.000 0.452 100 A N 0.738 123.585 122.820 0.045 0.000 1.940 100 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 100 A C 1.940 179.574 177.584 0.084 0.000 1.176 100 A CA 1.268 53.332 52.037 0.045 0.000 0.631 100 A CB -0.791 18.227 19.000 0.030 0.000 0.814 100 A HN 0.454 nan 8.150 nan 0.000 0.446 101 F N 0.450 120.380 119.950 -0.033 0.000 2.146 101 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 101 F C 1.846 177.660 175.800 0.023 0.000 1.096 101 F CA 1.515 59.514 58.000 -0.002 0.000 1.275 101 F CB -0.239 38.757 39.000 -0.007 0.000 1.008 101 F HN 0.129 nan 8.300 nan 0.000 0.480 102 L N 0.110 121.319 121.223 -0.024 0.000 2.093 102 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 102 L C 2.541 179.342 176.870 -0.115 0.000 1.085 102 L CA 1.323 56.096 54.840 -0.112 0.000 0.755 102 L CB -0.663 41.402 42.059 0.011 0.000 0.904 102 L HN 0.084 nan 8.230 nan 0.000 0.435 103 K N 0.321 120.684 120.400 -0.061 0.000 2.097 103 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 103 K C 2.105 178.664 176.600 -0.068 0.000 1.050 103 K CA 1.150 57.408 56.287 -0.049 0.000 0.938 103 K CB 0.059 32.546 32.500 -0.021 0.000 0.718 103 K HN 0.256 nan 8.250 nan 0.000 0.442 104 K N 0.618 120.965 120.400 -0.089 0.000 2.097 104 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 104 K C 2.046 178.559 176.600 -0.144 0.000 1.049 104 K CA 0.902 57.129 56.287 -0.099 0.000 0.933 104 K CB -0.072 32.372 32.500 -0.093 0.000 0.717 104 K HN 0.011 nan 8.250 nan 0.000 0.442 105 L N 0.868 121.953 121.223 -0.230 0.000 2.049 105 L HA -0.022 4.318 4.340 -0.000 0.000 0.203 105 L C 1.864 178.657 176.870 -0.128 0.000 1.074 105 L CA 1.403 56.111 54.840 -0.222 0.000 0.749 105 L CB -0.106 41.742 42.059 -0.351 0.000 0.907 105 L HN 0.080 nan 8.230 nan 0.000 0.439 106 I N -0.214 120.291 120.570 -0.109 0.000 2.252 106 I HA 0.067 4.237 4.170 -0.000 0.000 0.245 106 I C 1.323 177.411 176.117 -0.049 0.000 1.102 106 I CA 0.751 62.011 61.300 -0.066 0.000 1.385 106 I CB -0.823 37.144 38.000 -0.054 0.000 1.064 106 I HN 0.501 nan 8.210 nan 0.000 0.414 107 G N 0.000 108.770 108.800 -0.049 0.000 5.446 107 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 107 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 107 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925