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 1bns_1_C DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YIAKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADINYTSGFR NSDRILYSSD WLIYKTTDHY DATA SEQUENCE QTFTKIR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.108 176.117 -0.015 0.000 1.063 4 I CA 0.000 61.279 61.300 -0.034 0.000 1.566 4 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 5 N N 2.467 121.160 118.700 -0.012 0.000 2.286 5 N HA 0.060 4.799 4.740 -0.001 0.000 0.245 5 N C -0.371 175.111 175.510 -0.047 0.000 1.363 5 N CA -0.209 52.841 53.050 -0.000 0.000 0.822 5 N CB 0.575 39.023 38.487 -0.064 0.000 1.345 5 N HN 0.618 nan 8.380 nan 0.000 0.494 6 T N -3.157 111.378 114.554 -0.030 0.000 2.927 6 T HA 0.480 4.829 4.350 -0.001 0.000 0.281 6 T C 1.036 175.717 174.700 -0.032 0.000 0.998 6 T CA -0.637 61.430 62.100 -0.055 0.000 1.019 6 T CB 0.625 69.504 68.868 0.019 0.000 1.061 6 T HN -0.078 nan 8.240 nan 0.000 0.518 7 F N 0.267 120.248 119.950 0.050 0.000 2.095 7 F HA -0.076 4.451 4.527 -0.001 0.000 0.298 7 F C 2.635 178.463 175.800 0.048 0.000 1.104 7 F CA 1.490 59.520 58.000 0.050 0.000 1.232 7 F CB -0.227 38.797 39.000 0.040 0.000 0.987 7 F HN 0.643 nan 8.300 nan 0.000 0.475 8 D N -0.143 120.394 120.400 0.229 0.000 2.144 8 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 8 D C 2.419 178.786 176.300 0.111 0.000 0.978 8 D CA 1.308 55.393 54.000 0.141 0.000 0.833 8 D CB -0.486 40.377 40.800 0.105 0.000 0.961 8 D HN 0.340 nan 8.370 nan 0.000 0.470 9 G N 1.038 109.899 108.800 0.103 0.000 2.480 9 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 9 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 9 G C 1.860 176.835 174.900 0.125 0.000 1.200 9 G CA 1.041 46.200 45.100 0.098 0.000 0.782 9 G HN 0.217 nan 8.290 nan 0.000 0.554 10 V N 1.603 121.578 119.914 0.102 0.000 2.358 10 V HA -0.074 4.045 4.120 -0.001 0.000 0.246 10 V C 3.335 179.490 176.094 0.102 0.000 1.047 10 V CA 1.919 64.269 62.300 0.084 0.000 1.035 10 V CB -0.971 30.860 31.823 0.013 0.000 0.658 10 V HN 0.498 nan 8.190 nan 0.000 0.452 11 A N 0.090 122.979 122.820 0.115 0.000 1.908 11 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 11 A C 1.993 179.623 177.584 0.077 0.000 1.181 11 A CA 2.219 54.323 52.037 0.113 0.000 0.627 11 A CB -0.662 18.415 19.000 0.128 0.000 0.818 11 A HN 0.528 nan 8.150 nan 0.000 0.445 12 D N -1.886 118.557 120.400 0.072 0.000 2.117 12 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 12 D C 1.699 177.981 176.300 -0.029 0.000 0.987 12 D CA 1.478 55.484 54.000 0.011 0.000 0.829 12 D CB -0.460 40.354 40.800 0.023 0.000 0.961 12 D HN 0.634 nan 8.370 nan 0.000 0.460 13 Y N 1.087 121.364 120.300 -0.038 0.000 2.145 13 Y HA -0.176 4.373 4.550 -0.001 0.000 0.286 13 Y C 2.222 178.081 175.900 -0.068 0.000 1.145 13 Y CA 1.282 59.390 58.100 0.013 0.000 1.148 13 Y CB -0.228 38.310 38.460 0.130 0.000 0.981 13 Y HN -0.086 nan 8.280 nan 0.000 0.507 14 L N -0.215 121.096 121.223 0.147 0.000 2.042 14 L HA -0.279 4.060 4.340 -0.001 0.000 0.210 14 L C 2.527 179.291 176.870 -0.177 0.000 1.076 14 L CA 1.396 56.268 54.840 0.054 0.000 0.749 14 L CB -0.585 41.517 42.059 0.073 0.000 0.893 14 L HN 0.233 nan 8.230 nan 0.000 0.432 15 Q N -0.418 119.270 119.800 -0.188 0.000 2.061 15 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 15 Q C 2.244 177.850 176.000 -0.657 0.000 0.984 15 Q CA 2.440 58.055 55.803 -0.313 0.000 0.846 15 Q CB -0.590 28.042 28.738 -0.178 0.000 0.902 15 Q HN 0.449 nan 8.270 nan 0.000 0.421 16 T N -0.916 113.205 114.554 -0.721 0.000 2.809 16 T HA -0.067 4.283 4.350 -0.001 0.000 0.260 16 T C 0.929 174.883 174.700 -1.244 0.000 1.039 16 T CA 1.315 62.799 62.100 -1.027 0.000 1.141 16 T CB -0.233 67.869 68.868 -1.275 0.000 0.869 16 T HN 0.248 nan 8.240 nan 0.000 0.437 17 Y N -0.270 119.622 120.300 -0.681 0.000 2.449 17 Y HA 0.323 4.872 4.550 -0.002 0.000 0.254 17 Y C 0.652 176.325 175.900 -0.378 0.000 1.140 17 Y CA -1.054 56.716 58.100 -0.550 0.000 1.272 17 Y CB -0.605 37.495 38.460 -0.600 0.000 1.114 17 Y HN 0.407 nan 8.280 nan 0.000 0.525 18 H N 0.251 119.178 119.070 -0.238 0.000 2.791 18 H HA -0.199 4.356 4.556 -0.001 0.000 0.302 18 H C -0.303 175.121 175.328 0.159 0.000 1.198 18 H CA 0.701 56.574 56.048 -0.291 0.000 1.145 18 H CB -1.510 28.007 29.762 -0.409 0.000 1.385 18 H HN 0.445 nan 8.280 nan 0.000 0.409 19 K N -1.046 119.528 120.400 0.290 0.000 2.642 19 K HA 0.546 4.865 4.320 -0.001 0.000 0.290 19 K C -1.207 175.565 176.600 0.287 0.000 1.006 19 K CA -1.123 55.345 56.287 0.302 0.000 0.869 19 K CB 1.416 34.076 32.500 0.266 0.000 1.499 19 K HN -0.000 nan 8.250 nan 0.000 0.403 20 L N 1.863 123.166 121.223 0.132 0.000 2.417 20 L HA 0.387 4.726 4.340 -0.001 0.000 0.268 20 L C -1.908 174.921 176.870 -0.068 0.000 1.158 20 L CA -1.881 52.936 54.840 -0.038 0.000 0.819 20 L CB 0.459 42.421 42.059 -0.162 0.000 1.112 20 L HN 0.576 nan 8.230 nan 0.000 0.458 21 P HA -0.037 nan 4.420 nan 0.000 0.271 21 P C -0.138 177.079 177.300 -0.139 0.000 1.238 21 P CA -0.192 62.446 63.100 -0.770 0.000 0.794 21 P CB 0.524 31.749 31.700 -0.792 0.000 0.959 22 D N 0.129 120.450 120.400 -0.132 0.000 2.218 22 D HA -0.137 4.502 4.640 -0.001 0.000 0.204 22 D C 1.357 177.609 176.300 -0.081 0.000 0.976 22 D CA 1.061 55.027 54.000 -0.056 0.000 0.853 22 D CB -0.520 40.248 40.800 -0.053 0.000 0.939 22 D HN 0.512 nan 8.370 nan 0.000 0.481 23 N N -0.088 118.514 118.700 -0.163 0.000 2.571 23 N HA -0.178 4.561 4.740 -0.001 0.000 0.189 23 N C -0.135 175.126 175.510 -0.415 0.000 1.154 23 N CA 0.133 53.022 53.050 -0.267 0.000 0.907 23 N CB -0.371 37.916 38.487 -0.333 0.000 0.977 23 N HN 0.206 nan 8.380 nan 0.000 0.449 24 Y N 1.294 121.540 120.300 -0.091 0.000 2.323 24 Y HA 0.473 5.022 4.550 -0.001 0.000 0.331 24 Y C 0.755 176.622 175.900 -0.056 0.000 1.092 24 Y CA -0.949 57.106 58.100 -0.075 0.000 1.150 24 Y CB 1.185 39.610 38.460 -0.057 0.000 1.200 24 Y HN -0.026 nan 8.280 nan 0.000 0.472 25 I N 0.129 120.738 120.570 0.066 0.000 2.769 25 I HA 0.912 5.081 4.170 -0.001 0.000 0.298 25 I C -0.575 175.567 176.117 0.040 0.000 1.128 25 I CA -1.387 59.933 61.300 0.034 0.000 1.031 25 I CB 1.856 39.839 38.000 -0.028 0.000 1.235 25 I HN 0.579 nan 8.210 nan 0.000 0.423 26 A N 4.482 127.335 122.820 0.054 0.000 2.327 26 A HA 0.372 4.691 4.320 -0.001 0.000 0.255 26 A C 1.061 178.665 177.584 0.034 0.000 1.099 26 A CA -0.326 51.745 52.037 0.057 0.000 0.801 26 A CB 0.366 19.410 19.000 0.073 0.000 1.062 26 A HN 0.922 nan 8.150 nan 0.000 0.496 27 K N 0.249 120.685 120.400 0.061 0.000 2.063 27 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 27 K C 2.340 179.051 176.600 0.185 0.000 1.048 27 K CA 1.854 58.214 56.287 0.121 0.000 0.928 27 K CB -0.248 32.396 32.500 0.240 0.000 0.713 27 K HN 0.838 nan 8.250 nan 0.000 0.442 28 S N 1.112 116.893 115.700 0.135 0.000 2.402 28 S HA -0.150 4.319 4.470 -0.001 0.000 0.229 28 S C 1.799 176.462 174.600 0.105 0.000 1.021 28 S CA 1.073 59.346 58.200 0.121 0.000 0.974 28 S CB -0.165 63.087 63.200 0.088 0.000 0.800 28 S HN 0.305 nan 8.310 nan 0.000 0.484 29 E N 1.739 121.988 120.200 0.082 0.000 2.072 29 E HA 0.050 4.399 4.350 -0.001 0.000 0.190 29 E C 2.496 179.140 176.600 0.073 0.000 0.982 29 E CA 0.946 57.384 56.400 0.063 0.000 0.803 29 E CB -0.440 29.286 29.700 0.042 0.000 0.755 29 E HN 0.692 nan 8.360 nan 0.000 0.453 30 A N 1.410 124.272 122.820 0.071 0.000 1.877 30 A HA -0.281 4.038 4.320 -0.001 0.000 0.216 30 A C 2.086 179.823 177.584 0.255 0.000 1.186 30 A CA 1.576 53.665 52.037 0.088 0.000 0.620 30 A CB -0.563 18.370 19.000 -0.111 0.000 0.822 30 A HN 0.179 nan 8.150 nan 0.000 0.443 31 Q N -0.728 119.268 119.800 0.327 0.000 2.135 31 Q HA -0.112 4.227 4.340 -0.001 0.000 0.204 31 Q C 2.035 178.120 176.000 0.142 0.000 0.981 31 Q CA 1.470 57.430 55.803 0.261 0.000 0.856 31 Q CB -0.366 28.485 28.738 0.189 0.000 0.902 31 Q HN 0.672 nan 8.270 nan 0.000 0.425 32 A N -0.018 122.870 122.820 0.114 0.000 2.251 32 A HA 0.104 4.424 4.320 -0.001 0.000 0.209 32 A C 1.541 179.165 177.584 0.067 0.000 1.187 32 A CA 0.154 52.235 52.037 0.074 0.000 0.823 32 A CB -0.045 18.990 19.000 0.059 0.000 0.846 32 A HN 0.248 nan 8.150 nan 0.000 0.486 33 L N -1.736 119.538 121.223 0.084 0.000 2.567 33 L HA 0.243 4.582 4.340 -0.001 0.000 0.225 33 L C 1.568 178.486 176.870 0.080 0.000 1.119 33 L CA 0.774 55.656 54.840 0.070 0.000 0.871 33 L CB 0.280 42.376 42.059 0.062 0.000 1.036 33 L HN 0.540 nan 8.230 nan 0.000 0.459 34 G N -1.282 107.578 108.800 0.099 0.000 2.154 34 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.186 34 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.186 34 G C -0.287 174.693 174.900 0.133 0.000 1.000 34 G CA -0.493 44.657 45.100 0.083 0.000 0.664 34 G HN 0.219 nan 8.290 nan 0.000 0.513 35 W N 1.521 122.813 121.300 -0.012 0.000 2.253 35 W HA 0.540 5.200 4.660 -0.001 0.000 0.322 35 W C -0.236 176.274 176.519 -0.015 0.000 1.342 35 W CA -0.550 56.782 57.345 -0.022 0.000 1.218 35 W CB 0.962 30.406 29.460 -0.026 0.000 1.205 35 W HN 0.277 nan 8.180 nan 0.000 0.551 36 V N 9.320 128.916 119.914 -0.530 0.000 2.325 36 V HA 0.291 4.411 4.120 -0.001 0.000 0.280 36 V C 1.099 176.668 176.094 -0.875 0.000 1.016 36 V CA -0.133 61.791 62.300 -0.628 0.000 0.818 36 V CB 0.324 31.986 31.823 -0.269 0.000 1.019 36 V HN 0.880 nan 8.190 nan 0.000 0.434 37 A N 4.184 126.236 122.820 -1.280 0.000 1.915 37 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 37 A C 2.328 179.841 177.584 -0.118 0.000 1.198 37 A CA 2.713 54.331 52.037 -0.698 0.000 0.647 37 A CB -0.535 18.161 19.000 -0.507 0.000 0.825 37 A HN 1.134 nan 8.150 nan 0.000 0.456 38 S N -0.921 114.731 115.700 -0.080 0.000 2.507 38 S HA -0.043 4.426 4.470 -0.001 0.000 0.235 38 S C 1.501 176.196 174.600 0.159 0.000 0.988 38 S CA 1.335 59.613 58.200 0.130 0.000 0.944 38 S CB -0.199 63.021 63.200 0.035 0.000 0.762 38 S HN 0.639 nan 8.310 nan 0.000 0.526 39 K N 0.466 120.828 120.400 -0.064 0.000 2.361 39 K HA 0.253 4.572 4.320 -0.001 0.000 0.194 39 K C 1.132 177.493 176.600 -0.398 0.000 1.032 39 K CA 0.338 56.556 56.287 -0.114 0.000 1.048 39 K CB -0.114 32.328 32.500 -0.096 0.000 0.842 39 K HN 0.478 nan 8.250 nan 0.000 0.526 40 G N 3.509 111.897 108.800 -0.686 0.000 2.305 40 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.287 40 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.287 40 G C 0.064 174.783 174.900 -0.303 0.000 1.036 40 G CA 0.737 45.225 45.100 -1.021 0.000 0.887 40 G HN 0.507 nan 8.290 nan 0.000 0.505 41 N N -0.523 118.161 118.700 -0.027 0.000 2.251 41 N HA 0.245 4.984 4.740 -0.001 0.000 0.217 41 N C 1.623 177.242 175.510 0.182 0.000 1.124 41 N CA 0.111 53.201 53.050 0.068 0.000 0.843 41 N CB 0.178 38.693 38.487 0.045 0.000 1.024 41 N HN 0.363 nan 8.380 nan 0.000 0.501 42 L N 0.907 122.279 121.223 0.248 0.000 2.013 42 L HA -0.066 4.273 4.340 -0.001 0.000 0.212 42 L C 2.168 179.089 176.870 0.085 0.000 1.073 42 L CA 1.984 56.871 54.840 0.079 0.000 0.753 42 L CB -0.897 40.981 42.059 -0.301 0.000 0.890 42 L HN 0.319 nan 8.230 nan 0.000 0.432 43 A N -1.487 121.418 122.820 0.141 0.000 2.067 43 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 43 A C 1.866 179.473 177.584 0.039 0.000 1.158 43 A CA 1.561 53.647 52.037 0.081 0.000 0.661 43 A CB -0.558 18.460 19.000 0.030 0.000 0.801 43 A HN 0.557 nan 8.150 nan 0.000 0.452 44 D N -0.435 119.993 120.400 0.046 0.000 2.213 44 D HA -0.053 4.587 4.640 -0.001 0.000 0.205 44 D C 2.106 178.425 176.300 0.033 0.000 0.961 44 D CA 1.671 55.688 54.000 0.029 0.000 0.853 44 D CB -0.120 40.696 40.800 0.026 0.000 0.967 44 D HN 0.467 nan 8.370 nan 0.000 0.496 45 V N -1.788 118.157 119.914 0.052 0.000 3.174 45 V HA 0.457 4.576 4.120 -0.001 0.000 0.254 45 V C 0.946 177.059 176.094 0.032 0.000 1.120 45 V CA 0.714 63.044 62.300 0.051 0.000 1.114 45 V CB -0.095 31.777 31.823 0.083 0.000 0.756 45 V HN 0.067 nan 8.190 nan 0.000 0.467 46 A N 1.056 123.887 122.820 0.020 0.000 3.300 46 A HA 0.729 5.049 4.320 -0.001 0.000 0.300 46 A C -2.955 174.621 177.584 -0.014 0.000 1.099 46 A CA -1.192 50.841 52.037 -0.007 0.000 0.846 46 A CB 0.110 19.093 19.000 -0.028 0.000 1.255 46 A HN 0.368 nan 8.150 nan 0.000 0.519 47 P HA 0.297 nan 4.420 nan 0.000 0.264 47 P C 1.234 178.512 177.300 -0.037 0.000 1.193 47 P CA 2.105 65.194 63.100 -0.018 0.000 0.763 47 P CB 0.808 32.497 31.700 -0.019 0.000 0.810 48 G N 1.119 109.893 108.800 -0.044 0.000 2.179 48 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.260 48 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.260 48 G C 0.110 174.949 174.900 -0.100 0.000 0.977 48 G CA -0.013 45.045 45.100 -0.070 0.000 0.641 48 G HN 0.498 nan 8.290 nan 0.000 0.533 49 K N 0.614 120.961 120.400 -0.088 0.000 2.118 49 K HA 0.800 5.119 4.320 -0.001 0.000 0.254 49 K C -0.146 176.356 176.600 -0.163 0.000 0.961 49 K CA -0.448 55.743 56.287 -0.159 0.000 0.876 49 K CB 1.720 34.133 32.500 -0.144 0.000 1.077 49 K HN 0.130 nan 8.250 nan 0.000 0.440 50 S N 1.252 116.757 115.700 -0.325 0.000 2.536 50 S HA 0.508 4.977 4.470 -0.001 0.000 0.298 50 S C -0.084 174.356 174.600 -0.266 0.000 1.083 50 S CA -0.828 57.160 58.200 -0.354 0.000 0.995 50 S CB 1.138 64.084 63.200 -0.423 0.000 1.058 50 S HN 0.303 nan 8.310 nan 0.000 0.488 51 I N 2.641 123.033 120.570 -0.297 0.000 2.496 51 I HA 0.483 4.653 4.170 -0.001 0.000 0.285 51 I C 0.892 177.086 176.117 0.129 0.000 1.080 51 I CA 0.452 61.644 61.300 -0.179 0.000 1.404 51 I CB 0.027 37.837 38.000 -0.318 0.000 1.403 51 I HN 0.786 nan 8.210 nan 0.000 0.539 52 G N 2.577 111.507 108.800 0.217 0.000 2.732 52 G HA2 0.529 4.488 3.960 -0.001 0.000 0.296 52 G HA3 0.529 4.488 3.960 -0.001 0.000 0.296 52 G C 0.038 175.026 174.900 0.147 0.000 1.448 52 G CA 0.085 45.312 45.100 0.212 0.000 0.911 52 G HN 0.927 nan 8.290 nan 0.000 0.528 53 G N 0.131 109.026 108.800 0.159 0.000 2.201 53 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.212 53 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.212 53 G C -0.051 174.921 174.900 0.121 0.000 0.994 53 G CA 0.290 45.498 45.100 0.181 0.000 0.644 53 G HN 0.775 nan 8.290 nan 0.000 0.508 54 D N 0.938 121.401 120.400 0.106 0.000 2.329 54 D HA 0.402 5.042 4.640 -0.001 0.000 0.246 54 D C 0.954 177.295 176.300 0.067 0.000 1.111 54 D CA -0.326 53.724 54.000 0.083 0.000 0.941 54 D CB 1.053 41.911 40.800 0.096 0.000 1.169 54 D HN 0.022 nan 8.370 nan 0.000 0.441 55 I N 1.390 121.989 120.570 0.048 0.000 2.618 55 I HA -0.030 4.140 4.170 -0.001 0.000 0.284 55 I C 0.214 176.392 176.117 0.102 0.000 1.146 55 I CA 0.177 61.502 61.300 0.042 0.000 1.425 55 I CB -0.420 37.583 38.000 0.004 0.000 1.383 55 I HN 0.220 nan 8.210 nan 0.000 0.562 56 F N 5.360 125.292 119.950 -0.030 0.000 2.427 56 F HA 0.251 4.778 4.527 -0.001 0.000 0.346 56 F C 1.339 177.113 175.800 -0.044 0.000 1.120 56 F CA -0.075 57.896 58.000 -0.047 0.000 1.033 56 F CB 1.668 40.651 39.000 -0.028 0.000 1.126 56 F HN 0.501 nan 8.300 nan 0.000 0.462 57 S N 3.414 118.652 115.700 -0.771 0.000 2.406 57 S HA -0.138 4.332 4.470 -0.001 0.000 0.228 57 S C 0.988 175.245 174.600 -0.571 0.000 1.020 57 S CA 1.342 59.195 58.200 -0.578 0.000 0.965 57 S CB -0.485 62.421 63.200 -0.491 0.000 0.798 57 S HN 0.849 nan 8.310 nan 0.000 0.488 58 N N 0.220 118.364 118.700 -0.927 0.000 2.725 58 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 58 N C 0.530 175.867 175.510 -0.289 0.000 1.103 58 N CA 0.582 53.369 53.050 -0.439 0.000 0.707 58 N CB -1.100 37.243 38.487 -0.240 0.000 1.043 58 N HN 0.411 nan 8.380 nan 0.000 0.553 59 R N -0.503 119.814 120.500 -0.304 0.000 2.127 59 R HA -0.064 4.275 4.340 -0.001 0.000 0.238 59 R C 1.356 177.586 176.300 -0.117 0.000 1.134 59 R CA 1.835 57.826 56.100 -0.182 0.000 0.975 59 R CB -0.035 30.161 30.300 -0.172 0.000 0.865 59 R HN 0.283 nan 8.270 nan 0.000 0.447 60 E N -0.862 119.282 120.200 -0.094 0.000 2.489 60 E HA 0.138 4.487 4.350 -0.001 0.000 0.193 60 E C 1.010 177.580 176.600 -0.051 0.000 1.057 60 E CA 0.410 56.785 56.400 -0.041 0.000 0.866 60 E CB 0.526 30.233 29.700 0.012 0.000 0.916 60 E HN 0.663 nan 8.360 nan 0.000 0.500 61 G N 1.728 110.471 108.800 -0.095 0.000 2.179 61 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.257 61 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.257 61 G C 0.927 175.748 174.900 -0.132 0.000 1.010 61 G CA 0.901 45.937 45.100 -0.107 0.000 0.736 61 G HN 0.458 nan 8.290 nan 0.000 0.513 62 K N -1.091 119.217 120.400 -0.153 0.000 2.211 62 K HA 0.134 4.454 4.320 -0.001 0.000 0.203 62 K C 1.227 177.579 176.600 -0.414 0.000 1.050 62 K CA 0.633 56.826 56.287 -0.156 0.000 0.945 62 K CB 0.058 32.580 32.500 0.037 0.000 0.732 62 K HN 0.486 nan 8.250 nan 0.000 0.451 63 L N 1.722 122.553 121.223 -0.652 0.000 2.331 63 L HA 0.303 4.642 4.340 -0.001 0.000 0.275 63 L C -2.358 174.237 176.870 -0.458 0.000 1.022 63 L CA -2.721 51.543 54.840 -0.960 0.000 0.812 63 L CB 0.952 41.878 42.059 -1.888 0.000 1.257 63 L HN -0.169 nan 8.230 nan 0.000 0.435 64 P HA 0.041 nan 4.420 nan 0.000 0.260 64 P C -0.254 177.169 177.300 0.205 0.000 1.185 64 P CA 0.075 63.196 63.100 0.034 0.000 0.763 64 P CB 0.410 32.194 31.700 0.140 0.000 0.776 65 G N 2.396 111.265 108.800 0.116 0.000 2.471 65 G HA2 0.679 4.638 3.960 -0.001 0.000 0.332 65 G HA3 0.679 4.638 3.960 -0.001 0.000 0.332 65 G C -1.115 173.832 174.900 0.078 0.000 1.176 65 G CA -0.502 44.683 45.100 0.143 0.000 0.949 65 G HN 0.576 nan 8.290 nan 0.000 0.488 66 K N -0.577 119.850 120.400 0.043 0.000 2.610 66 K HA 0.355 4.674 4.320 -0.001 0.000 0.278 66 K C -0.225 176.361 176.600 -0.023 0.000 0.964 66 K CA -0.561 55.728 56.287 0.002 0.000 0.859 66 K CB 1.557 34.053 32.500 -0.006 0.000 1.434 66 K HN 0.824 nan 8.250 nan 0.000 0.410 67 S N 0.826 116.511 115.700 -0.026 0.000 2.560 67 S HA 0.377 4.846 4.470 -0.001 0.000 0.284 67 S C 1.075 175.642 174.600 -0.056 0.000 1.327 67 S CA 1.016 59.195 58.200 -0.035 0.000 1.055 67 S CB 0.597 63.780 63.200 -0.028 0.000 0.868 67 S HN 1.305 nan 8.310 nan 0.000 0.506 68 G N 2.202 110.963 108.800 -0.065 0.000 2.234 68 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.260 68 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.260 68 G C 0.163 174.984 174.900 -0.132 0.000 0.987 68 G CA 0.333 45.382 45.100 -0.086 0.000 0.625 68 G HN 1.014 nan 8.290 nan 0.000 0.532 69 R N 1.682 122.090 120.500 -0.154 0.000 2.298 69 R HA 0.520 4.859 4.340 -0.001 0.000 0.310 69 R C 0.286 176.424 176.300 -0.270 0.000 1.068 69 R CA 0.659 56.603 56.100 -0.259 0.000 0.957 69 R CB 0.381 30.521 30.300 -0.268 0.000 1.003 69 R HN 0.380 nan 8.270 nan 0.000 0.454 70 T N 0.785 115.106 114.554 -0.389 0.000 2.863 70 T HA 0.450 4.799 4.350 -0.001 0.000 0.285 70 T C -0.931 173.466 174.700 -0.505 0.000 1.009 70 T CA -0.785 61.135 62.100 -0.301 0.000 0.989 70 T CB 0.944 69.695 68.868 -0.196 0.000 1.004 70 T HN 0.559 nan 8.240 nan 0.000 0.455 71 W N 1.495 122.701 121.300 -0.156 0.000 2.520 71 W HA 0.675 5.334 4.660 -0.001 0.000 0.323 71 W C 0.630 177.026 176.519 -0.204 0.000 1.062 71 W CA -0.914 56.331 57.345 -0.167 0.000 1.215 71 W CB 1.669 31.122 29.460 -0.012 0.000 1.340 71 W HN 0.494 nan 8.180 nan 0.000 0.516 72 R N 1.851 122.207 120.500 -0.239 0.000 2.807 72 R HA 0.431 4.770 4.340 -0.001 0.000 0.276 72 R C -0.451 175.676 176.300 -0.289 0.000 0.979 72 R CA -1.089 54.788 56.100 -0.372 0.000 0.928 72 R CB 2.559 32.399 30.300 -0.766 0.000 1.191 72 R HN 0.621 nan 8.270 nan 0.000 0.471 73 E N 0.666 120.873 120.200 0.012 0.000 2.281 73 E HA 0.795 5.144 4.350 -0.001 0.000 0.262 73 E C -1.460 175.281 176.600 0.235 0.000 0.933 73 E CA -1.206 55.290 56.400 0.161 0.000 0.809 73 E CB 2.142 31.957 29.700 0.192 0.000 1.242 73 E HN 0.543 nan 8.360 nan 0.000 0.418 74 A N 1.774 124.707 122.820 0.188 0.000 2.488 74 A HA 0.410 4.729 4.320 -0.001 0.000 0.298 74 A C -1.545 176.092 177.584 0.087 0.000 1.044 74 A CA -0.936 51.137 52.037 0.059 0.000 0.693 74 A CB 1.438 20.269 19.000 -0.281 0.000 1.272 74 A HN 0.624 nan 8.150 nan 0.000 0.402 75 D N 1.274 121.762 120.400 0.148 0.000 2.382 75 D HA 0.451 5.090 4.640 -0.001 0.000 0.245 75 D C 0.093 176.447 176.300 0.091 0.000 1.120 75 D CA 0.568 54.615 54.000 0.079 0.000 0.890 75 D CB 0.639 41.450 40.800 0.019 0.000 1.201 75 D HN 0.301 nan 8.370 nan 0.000 0.433 76 I N 2.209 122.736 120.570 -0.072 0.000 2.740 76 I HA 0.196 4.366 4.170 -0.001 0.000 0.303 76 I C 0.522 176.538 176.117 -0.168 0.000 1.044 76 I CA -0.606 60.558 61.300 -0.228 0.000 1.064 76 I CB 1.553 39.098 38.000 -0.758 0.000 1.249 76 I HN 0.368 nan 8.210 nan 0.000 0.433 77 N N 2.178 120.788 118.700 -0.149 0.000 2.741 77 N HA -0.294 4.445 4.740 -0.001 0.000 0.251 77 N C -0.459 175.042 175.510 -0.014 0.000 1.112 77 N CA 0.813 53.812 53.050 -0.085 0.000 0.750 77 N CB -1.670 36.763 38.487 -0.091 0.000 1.119 77 N HN 0.640 nan 8.380 nan 0.000 0.561 78 Y N 1.040 121.282 120.300 -0.097 0.000 2.309 78 Y HA 0.411 4.960 4.550 -0.001 0.000 0.327 78 Y C 1.803 177.652 175.900 -0.086 0.000 1.172 78 Y CA 1.037 59.090 58.100 -0.077 0.000 1.280 78 Y CB 0.846 39.254 38.460 -0.086 0.000 1.234 78 Y HN 0.159 nan 8.280 nan 0.000 0.512 79 T N -0.627 113.374 114.554 -0.922 0.000 3.176 79 T HA 0.333 4.682 4.350 -0.001 0.000 0.259 79 T C -0.012 174.144 174.700 -0.907 0.000 0.978 79 T CA 0.404 62.099 62.100 -0.674 0.000 1.050 79 T CB -0.300 68.375 68.868 -0.322 0.000 1.136 79 T HN 0.709 nan 8.240 nan 0.000 0.465 80 S N -0.620 114.511 115.700 -0.949 0.000 2.615 80 S HA 0.670 5.139 4.470 -0.001 0.000 0.268 80 S C 0.152 174.636 174.600 -0.192 0.000 1.146 80 S CA -0.086 57.828 58.200 -0.476 0.000 0.818 80 S CB 1.192 64.267 63.200 -0.208 0.000 1.111 80 S HN 1.766 nan 8.310 nan 0.000 0.465 81 G N 0.526 109.352 108.800 0.042 0.000 2.545 81 G HA2 0.010 3.969 3.960 -0.001 0.000 0.216 81 G HA3 0.010 3.969 3.960 -0.001 0.000 0.216 81 G C -0.668 174.341 174.900 0.182 0.000 1.314 81 G CA -0.385 44.769 45.100 0.090 0.000 0.906 81 G HN 1.173 nan 8.290 nan 0.000 0.563 82 F N 1.921 122.019 119.950 0.246 0.000 2.496 82 F HA 0.466 4.992 4.527 -0.001 0.000 0.344 82 F C 1.873 177.856 175.800 0.305 0.000 1.155 82 F CA 0.164 58.318 58.000 0.257 0.000 1.302 82 F CB 0.493 39.602 39.000 0.181 0.000 1.159 82 F HN 0.447 nan 8.300 nan 0.000 0.595 83 R N 1.845 122.602 120.500 0.428 0.000 2.679 83 R HA 0.045 4.384 4.340 -0.001 0.000 0.268 83 R C 0.127 176.611 176.300 0.308 0.000 1.044 83 R CA -0.369 55.895 56.100 0.274 0.000 1.105 83 R CB 0.135 30.532 30.300 0.161 0.000 0.989 83 R HN 0.693 nan 8.270 nan 0.000 0.447 84 N N -0.551 118.295 118.700 0.243 0.000 2.514 84 N HA 0.036 4.775 4.740 -0.001 0.000 0.299 84 N C 0.131 175.715 175.510 0.123 0.000 1.292 84 N CA -0.580 52.582 53.050 0.188 0.000 0.963 84 N CB 0.363 38.937 38.487 0.145 0.000 1.124 84 N HN 0.454 nan 8.380 nan 0.000 0.580 85 S N -3.047 112.707 115.700 0.090 0.000 2.568 85 S HA 0.214 4.683 4.470 -0.001 0.000 0.232 85 S C -0.805 173.713 174.600 -0.137 0.000 0.975 85 S CA -0.655 57.532 58.200 -0.022 0.000 0.949 85 S CB -0.524 62.791 63.200 0.191 0.000 0.829 85 S HN 0.441 nan 8.310 nan 0.000 0.479 86 D N 3.093 123.458 120.400 -0.058 0.000 2.295 86 D HA 0.446 5.085 4.640 -0.001 0.000 0.248 86 D C 0.073 176.338 176.300 -0.059 0.000 1.154 86 D CA -0.010 54.002 54.000 0.020 0.000 0.857 86 D CB 0.795 41.587 40.800 -0.013 0.000 1.117 86 D HN 0.253 nan 8.370 nan 0.000 0.468 87 R N 1.972 122.494 120.500 0.036 0.000 2.651 87 R HA 0.523 4.862 4.340 -0.001 0.000 0.278 87 R C -0.665 175.802 176.300 0.279 0.000 1.010 87 R CA -0.856 55.266 56.100 0.037 0.000 0.896 87 R CB 2.164 32.406 30.300 -0.097 0.000 1.211 87 R HN 0.405 nan 8.270 nan 0.000 0.456 88 I N 2.640 123.357 120.570 0.244 0.000 2.377 88 I HA 0.359 4.529 4.170 -0.001 0.000 0.293 88 I C -1.158 175.161 176.117 0.337 0.000 0.987 88 I CA -0.978 60.527 61.300 0.342 0.000 1.185 88 I CB 1.018 39.186 38.000 0.280 0.000 1.341 88 I HN 0.411 nan 8.210 nan 0.000 0.455 89 L N 8.823 130.270 121.223 0.373 0.000 2.356 89 L HA 0.479 4.818 4.340 -0.001 0.000 0.277 89 L C -1.253 175.968 176.870 0.586 0.000 0.996 89 L CA -0.450 54.590 54.840 0.333 0.000 0.822 89 L CB 1.485 43.565 42.059 0.035 0.000 1.256 89 L HN 0.476 nan 8.230 nan 0.000 0.413 90 Y N 0.630 121.165 120.300 0.392 0.000 2.457 90 Y HA 0.841 5.391 4.550 -0.001 0.000 0.343 90 Y C -0.173 175.711 175.900 -0.026 0.000 0.994 90 Y CA -1.166 57.094 58.100 0.267 0.000 1.031 90 Y CB 1.467 40.055 38.460 0.214 0.000 1.246 90 Y HN 0.546 nan 8.280 nan 0.000 0.449 91 S N 0.589 116.030 115.700 -0.431 0.000 2.713 91 S HA 0.304 4.773 4.470 -0.001 0.000 0.283 91 S C 0.866 174.934 174.600 -0.886 0.000 1.161 91 S CA -0.160 57.424 58.200 -1.027 0.000 0.999 91 S CB 1.237 63.477 63.200 -1.601 0.000 1.039 91 S HN 1.057 nan 8.310 nan 0.000 0.548 92 S N -0.143 115.041 115.700 -0.859 0.000 2.474 92 S HA -0.101 4.368 4.470 -0.001 0.000 0.235 92 S C 0.764 174.746 174.600 -1.030 0.000 0.997 92 S CA 0.886 58.582 58.200 -0.839 0.000 0.949 92 S CB -0.698 62.195 63.200 -0.512 0.000 0.766 92 S HN 0.900 nan 8.310 nan 0.000 0.517 93 D N -0.794 119.101 120.400 -0.842 0.000 2.501 93 D HA 0.049 4.688 4.640 -0.001 0.000 0.226 93 D C -0.527 175.572 176.300 -0.335 0.000 1.198 93 D CA -0.814 52.850 54.000 -0.560 0.000 0.830 93 D CB -1.319 39.303 40.800 -0.297 0.000 1.014 93 D HN 0.567 nan 8.370 nan 0.000 0.496 94 W N 0.540 121.778 121.300 -0.104 0.000 4.949 94 W HA -0.224 4.436 4.660 -0.000 0.000 0.380 94 W C -0.492 176.053 176.519 0.042 0.000 1.446 94 W CA -0.391 56.950 57.345 -0.006 0.000 0.869 94 W CB -2.425 27.043 29.460 0.014 0.000 2.591 94 W HN 0.050 nan 8.180 nan 0.000 1.398 95 L N 1.588 122.872 121.223 0.102 0.000 2.375 95 L HA 0.648 4.987 4.340 -0.001 0.000 0.271 95 L C 0.922 178.043 176.870 0.418 0.000 1.107 95 L CA -0.921 54.078 54.840 0.266 0.000 0.806 95 L CB 0.630 42.932 42.059 0.406 0.000 1.146 95 L HN -0.040 nan 8.230 nan 0.000 0.447 96 I N 1.902 122.713 120.570 0.402 0.000 2.466 96 I HA 0.396 4.565 4.170 -0.001 0.000 0.289 96 I C -1.138 175.133 176.117 0.257 0.000 1.026 96 I CA -0.563 60.984 61.300 0.413 0.000 1.078 96 I CB 1.808 39.977 38.000 0.283 0.000 1.249 96 I HN 0.427 nan 8.210 nan 0.000 0.429 97 Y N 4.381 124.844 120.300 0.271 0.000 2.602 97 Y HA 0.580 5.130 4.550 -0.001 0.000 0.342 97 Y C -0.293 175.709 175.900 0.170 0.000 1.029 97 Y CA -0.940 57.263 58.100 0.171 0.000 1.080 97 Y CB 2.230 40.742 38.460 0.087 0.000 1.284 97 Y HN 0.482 nan 8.280 nan 0.000 0.485 98 K N -0.943 119.588 120.400 0.219 0.000 2.443 98 K HA 0.815 5.134 4.320 -0.001 0.000 0.251 98 K C -1.213 175.419 176.600 0.053 0.000 0.972 98 K CA -0.923 55.434 56.287 0.116 0.000 0.833 98 K CB 2.303 34.587 32.500 -0.360 0.000 1.317 98 K HN 0.496 nan 8.250 nan 0.000 0.441 99 T N -0.417 114.145 114.554 0.014 0.000 2.900 99 T HA 0.456 4.805 4.350 -0.001 0.000 0.295 99 T C -0.347 174.304 174.700 -0.081 0.000 1.044 99 T CA -0.319 61.659 62.100 -0.203 0.000 0.995 99 T CB 1.427 69.984 68.868 -0.518 0.000 1.072 99 T HN 0.827 nan 8.240 nan 0.000 0.473 100 T N -0.367 114.120 114.554 -0.112 0.000 3.209 100 T HA 0.275 4.625 4.350 -0.001 0.000 0.295 100 T C -0.120 174.549 174.700 -0.053 0.000 0.977 100 T CA -0.132 61.962 62.100 -0.010 0.000 0.922 100 T CB -0.091 68.784 68.868 0.012 0.000 1.152 100 T HN 0.632 nan 8.240 nan 0.000 0.527 101 D N -0.072 120.252 120.400 -0.126 0.000 2.908 101 D HA 0.109 4.748 4.640 -0.001 0.000 0.361 101 D C 0.095 176.389 176.300 -0.011 0.000 1.416 101 D CA -0.602 53.363 54.000 -0.058 0.000 0.796 101 D CB -1.141 39.615 40.800 -0.074 0.000 1.185 101 D HN 0.352 nan 8.370 nan 0.000 0.451 102 H N 1.022 119.962 119.070 -0.216 0.000 2.750 102 H HA -0.258 4.297 4.556 -0.001 0.000 0.327 102 H C -0.417 174.835 175.328 -0.127 0.000 1.199 102 H CA 1.133 57.033 56.048 -0.246 0.000 1.149 102 H CB -1.343 28.404 29.762 -0.025 0.000 1.543 102 H HN 0.495 nan 8.280 nan 0.000 0.427 103 Y N -2.298 117.925 120.300 -0.128 0.000 4.324 103 Y HA -0.396 4.153 4.550 -0.001 0.000 0.224 103 Y C 1.772 177.518 175.900 -0.258 0.000 1.113 103 Y CA 1.387 59.357 58.100 -0.217 0.000 1.887 103 Y CB -1.934 36.661 38.460 0.226 0.000 1.602 103 Y HN 0.536 nan 8.280 nan 0.000 0.654 104 Q N 0.145 119.852 119.800 -0.155 0.000 2.163 104 Q HA 0.017 4.356 4.340 -0.001 0.000 0.198 104 Q C 1.072 176.970 176.000 -0.170 0.000 0.954 104 Q CA 1.530 57.291 55.803 -0.069 0.000 0.851 104 Q CB 0.346 29.075 28.738 -0.017 0.000 0.928 104 Q HN 0.619 nan 8.270 nan 0.000 0.459 105 T N -2.173 112.128 114.554 -0.422 0.000 2.900 105 T HA 0.641 4.990 4.350 -0.001 0.000 0.303 105 T C -0.973 173.310 174.700 -0.695 0.000 1.142 105 T CA -0.828 61.072 62.100 -0.333 0.000 1.007 105 T CB 1.353 70.147 68.868 -0.122 0.000 1.156 105 T HN -0.034 nan 8.240 nan 0.000 0.490 106 F N -0.048 119.911 119.950 0.016 0.000 2.588 106 F HA 0.716 5.242 4.527 -0.001 0.000 0.314 106 F C 0.249 176.115 175.800 0.110 0.000 1.069 106 F CA -0.805 57.226 58.000 0.052 0.000 0.931 106 F CB 2.862 41.876 39.000 0.022 0.000 1.260 106 F HN 0.640 nan 8.300 nan 0.000 0.465 107 T N 1.270 115.986 114.554 0.270 0.000 2.841 107 T HA 0.255 4.604 4.350 -0.001 0.000 0.285 107 T C -0.692 173.953 174.700 -0.092 0.000 0.991 107 T CA -0.956 61.201 62.100 0.095 0.000 0.966 107 T CB 1.533 70.373 68.868 -0.047 0.000 0.962 107 T HN 0.477 nan 8.240 nan 0.000 0.438 108 K N 3.052 123.220 120.400 -0.387 0.000 2.451 108 K HA 0.229 4.548 4.320 -0.001 0.000 0.280 108 K C 0.807 177.183 176.600 -0.374 0.000 1.020 108 K CA 0.034 55.787 56.287 -0.891 0.000 1.008 108 K CB 0.197 32.310 32.500 -0.645 0.000 0.917 108 K HN 0.725 nan 8.250 nan 0.000 0.478 109 I N 0.004 120.406 120.570 -0.280 0.000 4.526 109 I HA 0.303 4.472 4.170 -0.001 0.000 0.330 109 I C 0.052 176.137 176.117 -0.054 0.000 1.323 109 I CA -0.655 60.574 61.300 -0.119 0.000 1.218 109 I CB 0.444 38.404 38.000 -0.068 0.000 1.233 109 I HN 0.286 nan 8.210 nan 0.000 0.430 110 R N 0.000 120.471 120.500 -0.048 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.111 56.100 0.019 0.000 0.921 110 R CB 0.000 30.350 30.300 0.083 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535