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 1bsb_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADVNYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.046 176.094 -0.081 0.000 1.182 3 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 3 V CB 0.000 31.745 31.823 -0.130 0.000 1.184 4 I N 4.181 124.698 120.570 -0.088 0.000 2.312 4 I HA 0.539 4.709 4.170 -0.000 0.000 0.291 4 I C 0.337 176.448 176.117 -0.010 0.000 1.031 4 I CA -0.101 61.175 61.300 -0.039 0.000 1.293 4 I CB 1.411 39.374 38.000 -0.062 0.000 1.403 4 I HN 0.960 nan 8.210 nan 0.000 0.484 5 N N 3.254 121.949 118.700 -0.009 0.000 2.193 5 N HA 0.011 4.751 4.740 -0.000 0.000 0.236 5 N C -0.215 175.271 175.510 -0.039 0.000 1.347 5 N CA -0.404 52.647 53.050 0.002 0.000 0.812 5 N CB 0.216 38.655 38.487 -0.079 0.000 1.297 5 N HN 0.521 nan 8.380 nan 0.000 0.499 6 T N -3.002 111.538 114.554 -0.024 0.000 2.943 6 T HA 0.479 4.829 4.350 -0.000 0.000 0.284 6 T C 0.930 175.629 174.700 -0.002 0.000 1.015 6 T CA -0.570 61.496 62.100 -0.056 0.000 1.042 6 T CB 0.769 69.648 68.868 0.019 0.000 1.055 6 T HN -0.154 nan 8.240 nan 0.000 0.500 7 F N 0.907 120.903 119.950 0.076 0.000 2.091 7 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 7 F C 2.344 178.189 175.800 0.074 0.000 1.103 7 F CA 1.739 59.787 58.000 0.079 0.000 1.228 7 F CB -0.544 38.496 39.000 0.067 0.000 0.984 7 F HN 0.624 nan 8.300 nan 0.000 0.477 8 D N -0.621 119.934 120.400 0.259 0.000 2.123 8 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 8 D C 2.519 178.899 176.300 0.134 0.000 0.976 8 D CA 1.379 55.478 54.000 0.165 0.000 0.831 8 D CB -0.809 40.064 40.800 0.121 0.000 0.974 8 D HN 0.340 nan 8.370 nan 0.000 0.469 9 G N 0.929 109.801 108.800 0.121 0.000 2.421 9 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 9 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 9 G C 1.873 176.858 174.900 0.142 0.000 1.171 9 G CA 0.694 45.863 45.100 0.115 0.000 0.775 9 G HN 0.209 nan 8.290 nan 0.000 0.543 10 V N 1.473 121.460 119.914 0.122 0.000 2.358 10 V HA -0.066 4.053 4.120 -0.000 0.000 0.246 10 V C 3.302 179.470 176.094 0.123 0.000 1.047 10 V CA 1.891 64.251 62.300 0.099 0.000 1.035 10 V CB -0.736 31.127 31.823 0.066 0.000 0.658 10 V HN 0.478 nan 8.190 nan 0.000 0.452 11 A N -0.065 122.844 122.820 0.148 0.000 1.877 11 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 11 A C 2.020 179.665 177.584 0.102 0.000 1.186 11 A CA 2.032 54.156 52.037 0.145 0.000 0.620 11 A CB -0.604 18.492 19.000 0.159 0.000 0.822 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 D N -1.754 118.705 120.400 0.097 0.000 2.117 12 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 12 D C 1.699 178.008 176.300 0.015 0.000 0.982 12 D CA 1.400 55.425 54.000 0.042 0.000 0.828 12 D CB -0.446 40.383 40.800 0.049 0.000 0.967 12 D HN 0.554 nan 8.370 nan 0.000 0.464 13 Y N 1.417 121.717 120.300 -0.001 0.000 2.128 13 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 13 Y C 2.282 178.134 175.900 -0.079 0.000 1.154 13 Y CA 1.275 59.410 58.100 0.058 0.000 1.149 13 Y CB -0.442 38.065 38.460 0.078 0.000 0.976 13 Y HN -0.090 nan 8.280 nan 0.000 0.505 14 L N -0.239 121.041 121.223 0.095 0.000 2.017 14 L HA -0.299 4.041 4.340 -0.000 0.000 0.208 14 L C 2.503 179.109 176.870 -0.440 0.000 1.073 14 L CA 1.842 56.622 54.840 -0.100 0.000 0.745 14 L CB -0.689 41.361 42.059 -0.014 0.000 0.894 14 L HN 0.277 nan 8.230 nan 0.000 0.432 15 Q N -0.975 118.660 119.800 -0.275 0.000 2.226 15 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 15 Q C 2.028 177.611 176.000 -0.695 0.000 0.975 15 Q CA 1.846 57.425 55.803 -0.373 0.000 0.866 15 Q CB -0.182 28.491 28.738 -0.108 0.000 0.915 15 Q HN 0.547 nan 8.270 nan 0.000 0.440 16 T N -0.670 113.405 114.554 -0.798 0.000 2.983 16 T HA -0.022 4.328 4.350 -0.000 0.000 0.250 16 T C 0.860 174.647 174.700 -1.521 0.000 1.037 16 T CA 0.775 62.235 62.100 -1.067 0.000 1.142 16 T CB -0.046 68.129 68.868 -1.154 0.000 0.876 16 T HN 0.263 nan 8.240 nan 0.000 0.455 17 Y N 0.227 119.937 120.300 -0.984 0.000 2.458 17 Y HA 0.273 4.823 4.550 -0.000 0.000 0.256 17 Y C 0.263 175.740 175.900 -0.705 0.000 1.159 17 Y CA -1.154 56.468 58.100 -0.796 0.000 1.261 17 Y CB -0.720 37.276 38.460 -0.773 0.000 1.119 17 Y HN 0.363 nan 8.280 nan 0.000 0.524 18 H N 0.840 119.627 119.070 -0.471 0.000 2.506 18 H HA -0.208 4.348 4.556 -0.000 0.000 0.323 18 H C -0.186 175.158 175.328 0.026 0.000 1.076 18 H CA 0.816 56.510 56.048 -0.591 0.000 1.108 18 H CB -1.696 27.745 29.762 -0.534 0.000 1.569 18 H HN 0.479 nan 8.280 nan 0.000 0.399 19 K N -1.410 119.063 120.400 0.122 0.000 2.870 19 K HA 0.395 4.715 4.320 -0.000 0.000 0.290 19 K C -1.447 175.234 176.600 0.136 0.000 1.070 19 K CA -1.136 55.263 56.287 0.186 0.000 0.843 19 K CB 1.112 33.731 32.500 0.199 0.000 1.475 19 K HN 0.061 nan 8.250 nan 0.000 0.359 20 L N 1.453 122.687 121.223 0.019 0.000 2.418 20 L HA 0.412 4.751 4.340 -0.000 0.000 0.265 20 L C -1.957 174.829 176.870 -0.140 0.000 1.143 20 L CA -2.033 52.717 54.840 -0.150 0.000 0.809 20 L CB 0.626 42.522 42.059 -0.272 0.000 1.124 20 L HN 0.553 nan 8.230 nan 0.000 0.456 21 P HA -0.011 nan 4.420 nan 0.000 0.270 21 P C -0.262 176.974 177.300 -0.108 0.000 1.227 21 P CA -0.216 62.507 63.100 -0.629 0.000 0.788 21 P CB 0.470 31.743 31.700 -0.712 0.000 0.926 22 D N 0.221 120.561 120.400 -0.100 0.000 2.351 22 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 22 D C 1.219 177.493 176.300 -0.043 0.000 0.968 22 D CA 0.842 54.824 54.000 -0.030 0.000 0.899 22 D CB -0.495 40.281 40.800 -0.040 0.000 0.907 22 D HN 0.499 nan 8.370 nan 0.000 0.514 23 N N 0.053 118.688 118.700 -0.108 0.000 2.521 23 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 23 N C -0.144 175.158 175.510 -0.346 0.000 1.146 23 N CA 0.070 52.985 53.050 -0.225 0.000 0.893 23 N CB -0.291 38.023 38.487 -0.289 0.000 0.975 23 N HN 0.162 nan 8.380 nan 0.000 0.451 24 Y N 1.418 121.672 120.300 -0.077 0.000 2.323 24 Y HA 0.499 5.049 4.550 -0.000 0.000 0.331 24 Y C 0.723 176.596 175.900 -0.046 0.000 1.092 24 Y CA -0.992 57.072 58.100 -0.060 0.000 1.150 24 Y CB 1.217 39.653 38.460 -0.039 0.000 1.200 24 Y HN -0.011 nan 8.280 nan 0.000 0.472 25 I N -0.667 119.956 120.570 0.087 0.000 2.769 25 I HA 0.661 4.831 4.170 -0.000 0.000 0.298 25 I C -0.253 175.886 176.117 0.037 0.000 1.128 25 I CA -1.085 60.238 61.300 0.039 0.000 1.031 25 I CB 2.297 40.282 38.000 -0.026 0.000 1.235 25 I HN 0.547 nan 8.210 nan 0.000 0.423 26 T N 0.638 115.222 114.554 0.050 0.000 2.828 26 T HA 0.341 4.691 4.350 -0.000 0.000 0.290 26 T C 0.813 175.530 174.700 0.027 0.000 1.019 26 T CA -0.420 61.713 62.100 0.056 0.000 1.031 26 T CB 1.422 70.336 68.868 0.076 0.000 1.001 26 T HN 0.819 nan 8.240 nan 0.000 0.531 27 K N 0.513 120.949 120.400 0.060 0.000 2.044 27 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 27 K C 2.750 179.470 176.600 0.201 0.000 1.049 27 K CA 1.760 58.132 56.287 0.141 0.000 0.927 27 K CB -0.431 32.208 32.500 0.231 0.000 0.713 27 K HN 0.541 nan 8.250 nan 0.000 0.443 28 S N 0.845 116.629 115.700 0.140 0.000 2.355 28 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 28 S C 1.764 176.431 174.600 0.110 0.000 1.031 28 S CA 1.276 59.551 58.200 0.124 0.000 0.993 28 S CB -0.110 63.142 63.200 0.087 0.000 0.859 28 S HN 0.314 nan 8.310 nan 0.000 0.453 29 E N 1.122 121.371 120.200 0.082 0.000 2.077 29 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 29 E C 2.323 178.966 176.600 0.072 0.000 0.989 29 E CA 0.963 57.401 56.400 0.063 0.000 0.800 29 E CB -0.245 29.481 29.700 0.042 0.000 0.746 29 E HN 0.488 nan 8.360 nan 0.000 0.452 30 A N 1.084 123.942 122.820 0.063 0.000 1.883 30 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 30 A C 2.077 179.818 177.584 0.262 0.000 1.186 30 A CA 1.674 53.753 52.037 0.070 0.000 0.624 30 A CB -0.564 18.340 19.000 -0.161 0.000 0.822 30 A HN 0.183 nan 8.150 nan 0.000 0.444 31 Q N -0.832 119.166 119.800 0.331 0.000 2.096 31 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 31 Q C 2.372 178.465 176.000 0.155 0.000 0.982 31 Q CA 1.642 57.606 55.803 0.269 0.000 0.850 31 Q CB -0.423 28.439 28.738 0.206 0.000 0.901 31 Q HN 0.703 nan 8.270 nan 0.000 0.422 32 A N 0.386 123.279 122.820 0.121 0.000 2.024 32 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 32 A C 1.804 179.434 177.584 0.076 0.000 1.164 32 A CA 1.153 53.239 52.037 0.081 0.000 0.643 32 A CB -0.483 18.556 19.000 0.066 0.000 0.806 32 A HN 0.347 nan 8.150 nan 0.000 0.451 33 L N -1.944 119.336 121.223 0.094 0.000 2.591 33 L HA 0.258 4.598 4.340 -0.000 0.000 0.228 33 L C 1.620 178.551 176.870 0.101 0.000 1.133 33 L CA 0.536 55.425 54.840 0.083 0.000 0.880 33 L CB -0.070 42.031 42.059 0.071 0.000 1.033 33 L HN 0.558 nan 8.230 nan 0.000 0.450 34 G N -1.246 107.627 108.800 0.121 0.000 2.184 34 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.206 34 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.206 34 G C -0.199 174.794 174.900 0.156 0.000 0.995 34 G CA -0.423 44.738 45.100 0.103 0.000 0.651 34 G HN 0.259 nan 8.290 nan 0.000 0.511 35 W N 2.045 123.348 121.300 0.005 0.000 2.303 35 W HA 0.535 5.194 4.660 -0.000 0.000 0.318 35 W C -0.215 176.311 176.519 0.011 0.000 1.362 35 W CA -0.585 56.762 57.345 0.003 0.000 1.234 35 W CB 0.880 30.340 29.460 0.000 0.000 1.248 35 W HN 0.279 nan 8.180 nan 0.000 0.546 36 V N 9.511 129.167 119.914 -0.430 0.000 2.304 36 V HA 0.300 4.420 4.120 -0.000 0.000 0.278 36 V C 1.114 176.753 176.094 -0.758 0.000 1.018 36 V CA -0.070 61.927 62.300 -0.506 0.000 0.814 36 V CB 0.195 31.893 31.823 -0.208 0.000 1.021 36 V HN 0.880 nan 8.190 nan 0.000 0.440 37 A N 3.815 125.953 122.820 -1.136 0.000 1.892 37 A HA -0.144 4.175 4.320 -0.000 0.000 0.218 37 A C 2.151 179.676 177.584 -0.099 0.000 1.188 37 A CA 2.492 54.077 52.037 -0.754 0.000 0.631 37 A CB -0.374 18.181 19.000 -0.741 0.000 0.822 37 A HN 0.755 nan 8.150 nan 0.000 0.447 38 S N -0.648 115.007 115.700 -0.075 0.000 2.595 38 S HA -0.026 4.444 4.470 -0.000 0.000 0.235 38 S C 1.478 176.218 174.600 0.232 0.000 0.974 38 S CA 1.297 59.585 58.200 0.146 0.000 0.942 38 S CB -0.037 63.192 63.200 0.047 0.000 0.766 38 S HN 0.637 nan 8.310 nan 0.000 0.536 39 K N 0.365 120.778 120.400 0.021 0.000 2.354 39 K HA 0.230 4.550 4.320 -0.000 0.000 0.194 39 K C 1.059 177.423 176.600 -0.393 0.000 1.045 39 K CA 0.341 56.570 56.287 -0.097 0.000 1.026 39 K CB 0.336 32.785 32.500 -0.085 0.000 0.866 39 K HN 0.334 nan 8.250 nan 0.000 0.530 40 G N 3.381 111.925 108.800 -0.426 0.000 2.295 40 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.287 40 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.287 40 G C -0.008 174.815 174.900 -0.128 0.000 1.055 40 G CA 0.689 45.465 45.100 -0.540 0.000 0.922 40 G HN 0.492 nan 8.290 nan 0.000 0.503 41 N N -0.438 118.311 118.700 0.081 0.000 2.273 41 N HA 0.202 4.942 4.740 -0.000 0.000 0.231 41 N C 1.652 177.309 175.510 0.245 0.000 1.134 41 N CA 0.186 53.312 53.050 0.125 0.000 0.856 41 N CB 0.188 38.713 38.487 0.064 0.000 1.068 41 N HN 0.442 nan 8.380 nan 0.000 0.510 42 L N 1.117 122.538 121.223 0.331 0.000 2.013 42 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 42 L C 2.213 179.135 176.870 0.086 0.000 1.073 42 L CA 2.104 56.995 54.840 0.084 0.000 0.753 42 L CB -0.810 41.035 42.059 -0.357 0.000 0.890 42 L HN 0.282 nan 8.230 nan 0.000 0.432 43 A N -1.240 121.674 122.820 0.156 0.000 2.067 43 A HA -0.165 4.154 4.320 -0.000 0.000 0.219 43 A C 1.863 179.473 177.584 0.044 0.000 1.158 43 A CA 1.659 53.750 52.037 0.089 0.000 0.661 43 A CB -0.647 18.385 19.000 0.054 0.000 0.801 43 A HN 0.578 nan 8.150 nan 0.000 0.452 44 D N -0.409 120.023 120.400 0.054 0.000 2.162 44 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 44 D C 2.204 178.528 176.300 0.040 0.000 0.967 44 D CA 1.748 55.769 54.000 0.035 0.000 0.840 44 D CB -0.374 40.445 40.800 0.033 0.000 0.972 44 D HN 0.469 nan 8.370 nan 0.000 0.482 45 V N -1.349 118.604 119.914 0.064 0.000 2.725 45 V HA 0.363 4.483 4.120 -0.000 0.000 0.247 45 V C 1.022 177.137 176.094 0.034 0.000 1.058 45 V CA 1.010 63.345 62.300 0.059 0.000 1.080 45 V CB -0.283 31.600 31.823 0.100 0.000 0.713 45 V HN 0.077 nan 8.190 nan 0.000 0.465 46 A N 1.322 124.154 122.820 0.021 0.000 3.216 46 A HA 0.734 5.054 4.320 -0.000 0.000 0.321 46 A C -2.777 174.798 177.584 -0.015 0.000 1.042 46 A CA -1.412 50.620 52.037 -0.008 0.000 0.838 46 A CB -0.080 18.901 19.000 -0.032 0.000 1.136 46 A HN 0.408 nan 8.150 nan 0.000 0.483 47 P HA 0.169 nan 4.420 nan 0.000 0.261 47 P C 1.260 178.539 177.300 -0.034 0.000 1.173 47 P CA 2.316 65.405 63.100 -0.018 0.000 0.760 47 P CB 0.578 32.266 31.700 -0.019 0.000 0.783 48 G N 1.088 109.863 108.800 -0.041 0.000 2.184 48 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 48 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 48 G C 0.200 175.044 174.900 -0.094 0.000 0.975 48 G CA 0.107 45.167 45.100 -0.066 0.000 0.642 48 G HN 0.494 nan 8.290 nan 0.000 0.536 49 K N 0.559 120.908 120.400 -0.086 0.000 2.087 49 K HA 0.810 5.129 4.320 -0.000 0.000 0.255 49 K C 0.086 176.586 176.600 -0.167 0.000 0.988 49 K CA -0.422 55.774 56.287 -0.152 0.000 0.915 49 K CB 1.560 33.976 32.500 -0.140 0.000 1.043 49 K HN 0.137 nan 8.250 nan 0.000 0.457 50 S N 0.927 116.435 115.700 -0.320 0.000 2.570 50 S HA 0.533 5.003 4.470 -0.000 0.000 0.286 50 S C -0.301 174.130 174.600 -0.281 0.000 1.099 50 S CA -0.798 57.188 58.200 -0.356 0.000 0.913 50 S CB 1.232 64.117 63.200 -0.524 0.000 1.085 50 S HN 0.293 nan 8.310 nan 0.000 0.480 51 I N 2.446 122.850 120.570 -0.277 0.000 2.474 51 I HA 0.587 4.757 4.170 -0.000 0.000 0.287 51 I C 0.856 177.070 176.117 0.161 0.000 1.048 51 I CA 0.396 61.602 61.300 -0.157 0.000 1.383 51 I CB 0.358 38.191 38.000 -0.278 0.000 1.412 51 I HN 0.817 nan 8.210 nan 0.000 0.531 52 G N 2.482 111.410 108.800 0.215 0.000 2.519 52 G HA2 0.506 4.466 3.960 -0.000 0.000 0.292 52 G HA3 0.506 4.466 3.960 -0.000 0.000 0.292 52 G C -0.060 174.937 174.900 0.162 0.000 1.507 52 G CA 0.147 45.381 45.100 0.224 0.000 0.806 52 G HN 0.926 nan 8.290 nan 0.000 0.523 53 G N -0.223 108.680 108.800 0.172 0.000 2.284 53 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.201 53 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.201 53 G C -0.069 174.911 174.900 0.133 0.000 0.998 53 G CA 0.315 45.531 45.100 0.194 0.000 0.651 53 G HN 0.797 nan 8.290 nan 0.000 0.489 54 D N 0.855 121.323 120.400 0.113 0.000 2.341 54 D HA 0.383 5.023 4.640 -0.000 0.000 0.245 54 D C 1.136 177.474 176.300 0.064 0.000 1.106 54 D CA -0.087 53.965 54.000 0.088 0.000 0.905 54 D CB 1.219 42.078 40.800 0.099 0.000 1.202 54 D HN 0.304 nan 8.370 nan 0.000 0.426 55 I N 1.360 121.957 120.570 0.045 0.000 2.710 55 I HA -0.078 4.092 4.170 -0.000 0.000 0.286 55 I C 0.300 176.474 176.117 0.094 0.000 1.181 55 I CA 0.255 61.577 61.300 0.037 0.000 1.430 55 I CB 0.202 38.208 38.000 0.009 0.000 1.367 55 I HN 0.197 nan 8.210 nan 0.000 0.577 56 F N 5.939 125.860 119.950 -0.047 0.000 2.411 56 F HA 0.231 4.758 4.527 -0.000 0.000 0.352 56 F C 1.281 177.045 175.800 -0.060 0.000 1.123 56 F CA -0.396 57.562 58.000 -0.070 0.000 1.044 56 F CB 1.568 40.522 39.000 -0.076 0.000 1.135 56 F HN 0.577 nan 8.300 nan 0.000 0.461 57 S N 4.114 119.452 115.700 -0.602 0.000 2.368 57 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 57 S C 1.070 175.434 174.600 -0.393 0.000 1.030 57 S CA 1.499 59.444 58.200 -0.426 0.000 0.999 57 S CB -0.538 62.439 63.200 -0.372 0.000 0.844 57 S HN 0.929 nan 8.310 nan 0.000 0.459 58 N N 0.030 118.297 118.700 -0.722 0.000 2.783 58 N HA -0.175 4.565 4.740 -0.000 0.000 0.247 58 N C 0.732 176.089 175.510 -0.254 0.000 1.089 58 N CA 1.430 54.256 53.050 -0.374 0.000 0.690 58 N CB -2.030 36.354 38.487 -0.172 0.000 0.991 58 N HN 0.692 nan 8.380 nan 0.000 0.552 59 R N 0.020 120.336 120.500 -0.307 0.000 2.083 59 R HA 0.006 4.346 4.340 -0.000 0.000 0.237 59 R C 2.304 178.532 176.300 -0.119 0.000 1.137 59 R CA 2.608 58.598 56.100 -0.184 0.000 0.951 59 R CB -1.816 28.375 30.300 -0.182 0.000 0.851 59 R HN 0.773 nan 8.270 nan 0.000 0.434 60 E N -0.049 120.086 120.200 -0.108 0.000 2.516 60 E HA 0.296 4.646 4.350 -0.000 0.000 0.199 60 E C 1.784 178.363 176.600 -0.035 0.000 1.069 60 E CA 0.872 57.244 56.400 -0.046 0.000 0.876 60 E CB -1.135 28.564 29.700 -0.003 0.000 0.843 60 E HN 1.691 nan 8.360 nan 0.000 0.530 61 G N -1.081 107.680 108.800 -0.065 0.000 2.341 61 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.292 61 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.292 61 G C 1.183 176.043 174.900 -0.067 0.000 1.021 61 G CA 1.398 46.457 45.100 -0.069 0.000 0.905 61 G HN 1.329 nan 8.290 nan 0.000 0.508 62 K N -1.002 119.366 120.400 -0.052 0.000 2.432 62 K HA 0.615 4.935 4.320 -0.000 0.000 0.196 62 K C 1.056 177.520 176.600 -0.227 0.000 1.038 62 K CA 1.265 57.549 56.287 -0.006 0.000 0.986 62 K CB 0.149 32.781 32.500 0.219 0.000 0.782 62 K HN 0.650 nan 8.250 nan 0.000 0.485 63 L N 1.245 122.182 121.223 -0.476 0.000 2.325 63 L HA 0.381 4.721 4.340 -0.000 0.000 0.278 63 L C -2.436 174.217 176.870 -0.362 0.000 1.023 63 L CA -2.650 51.693 54.840 -0.828 0.000 0.811 63 L CB 2.004 43.045 42.059 -1.697 0.000 1.249 63 L HN -0.011 nan 8.230 nan 0.000 0.431 64 P HA 0.066 nan 4.420 nan 0.000 0.266 64 P C -0.080 177.378 177.300 0.264 0.000 1.215 64 P CA -0.039 63.120 63.100 0.098 0.000 0.763 64 P CB 0.604 32.416 31.700 0.188 0.000 0.806 65 G N 1.759 110.656 108.800 0.161 0.000 2.537 65 G HA2 0.623 4.583 3.960 -0.000 0.000 0.273 65 G HA3 0.623 4.583 3.960 -0.000 0.000 0.273 65 G C -0.667 174.281 174.900 0.080 0.000 1.189 65 G CA -0.296 44.890 45.100 0.144 0.000 0.881 65 G HN 0.683 nan 8.290 nan 0.000 0.535 66 K N 0.174 120.594 120.400 0.032 0.000 2.487 66 K HA 0.559 4.879 4.320 -0.000 0.000 0.307 66 K C -0.116 176.463 176.600 -0.035 0.000 1.160 66 K CA -0.018 56.265 56.287 -0.007 0.000 1.087 66 K CB 0.499 32.986 32.500 -0.022 0.000 1.390 66 K HN 1.339 nan 8.250 nan 0.000 0.453 67 S N 0.778 116.462 115.700 -0.025 0.000 2.953 67 S HA 0.330 4.800 4.470 -0.000 0.000 0.348 67 S C 1.806 176.374 174.600 -0.054 0.000 1.215 67 S CA 2.935 61.115 58.200 -0.032 0.000 1.019 67 S CB -0.581 62.605 63.200 -0.024 0.000 0.726 67 S HN 2.503 nan 8.310 nan 0.000 0.503 68 G N 3.868 112.633 108.800 -0.059 0.000 2.212 68 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.266 68 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.266 68 G C 0.138 174.963 174.900 -0.125 0.000 0.978 68 G CA 0.550 45.604 45.100 -0.077 0.000 0.632 68 G HN 0.935 nan 8.290 nan 0.000 0.537 69 R N 0.843 121.253 120.500 -0.151 0.000 2.298 69 R HA 0.539 4.879 4.340 -0.000 0.000 0.310 69 R C -0.698 175.432 176.300 -0.284 0.000 1.068 69 R CA 0.316 56.254 56.100 -0.270 0.000 0.957 69 R CB 0.551 30.664 30.300 -0.312 0.000 1.003 69 R HN 0.078 nan 8.270 nan 0.000 0.454 70 T N 4.058 118.386 114.554 -0.377 0.000 2.912 70 T HA 0.450 4.800 4.350 -0.000 0.000 0.288 70 T C -1.477 172.933 174.700 -0.484 0.000 1.030 70 T CA -0.322 61.607 62.100 -0.285 0.000 1.020 70 T CB 0.654 69.408 68.868 -0.189 0.000 1.056 70 T HN 0.559 nan 8.240 nan 0.000 0.480 71 W N 1.959 123.164 121.300 -0.160 0.000 2.702 71 W HA 0.675 5.335 4.660 -0.000 0.000 0.331 71 W C 0.265 176.636 176.519 -0.247 0.000 1.049 71 W CA -0.892 56.332 57.345 -0.201 0.000 1.230 71 W CB 1.344 30.759 29.460 -0.075 0.000 1.408 71 W HN 0.331 nan 8.180 nan 0.000 0.492 72 R N 1.417 121.733 120.500 -0.306 0.000 2.888 72 R HA 0.547 4.887 4.340 -0.000 0.000 0.266 72 R C -0.746 175.279 176.300 -0.458 0.000 1.020 72 R CA -1.208 54.602 56.100 -0.482 0.000 0.963 72 R CB 2.599 32.410 30.300 -0.816 0.000 1.197 72 R HN 0.622 nan 8.270 nan 0.000 0.481 73 E N 0.338 120.464 120.200 -0.123 0.000 2.336 73 E HA 0.789 5.139 4.350 -0.000 0.000 0.267 73 E C -1.619 175.107 176.600 0.211 0.000 0.906 73 E CA -1.211 55.240 56.400 0.085 0.000 0.781 73 E CB 2.242 32.031 29.700 0.148 0.000 1.261 73 E HN 0.565 nan 8.360 nan 0.000 0.436 74 A N 2.067 125.029 122.820 0.237 0.000 2.455 74 A HA 0.459 4.779 4.320 -0.000 0.000 0.300 74 A C -1.508 176.198 177.584 0.203 0.000 1.040 74 A CA -0.947 51.186 52.037 0.160 0.000 0.697 74 A CB 1.429 20.364 19.000 -0.109 0.000 1.265 74 A HN 0.646 nan 8.150 nan 0.000 0.407 75 D N 0.817 121.368 120.400 0.252 0.000 2.389 75 D HA 0.399 5.039 4.640 -0.000 0.000 0.247 75 D C 0.115 176.519 176.300 0.172 0.000 1.128 75 D CA 0.578 54.688 54.000 0.184 0.000 0.884 75 D CB 1.646 42.512 40.800 0.110 0.000 1.194 75 D HN 0.698 nan 8.370 nan 0.000 0.441 76 V N 1.248 121.171 119.914 0.014 0.000 2.914 76 V HA 0.496 4.616 4.120 -0.000 0.000 0.314 76 V C -0.254 175.745 176.094 -0.158 0.000 1.084 76 V CA -0.709 61.511 62.300 -0.133 0.000 0.963 76 V CB 1.868 33.437 31.823 -0.423 0.000 1.025 76 V HN 0.668 nan 8.190 nan 0.000 0.432 77 N N 1.209 119.824 118.700 -0.143 0.000 2.850 77 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 77 N C -0.655 174.839 175.510 -0.027 0.000 1.060 77 N CA 1.545 54.532 53.050 -0.104 0.000 0.825 77 N CB -1.840 36.570 38.487 -0.129 0.000 1.132 77 N HN 1.011 nan 8.380 nan 0.000 0.564 78 Y N 1.206 121.446 120.300 -0.100 0.000 2.304 78 Y HA 0.441 4.991 4.550 -0.000 0.000 0.328 78 Y C 1.814 177.657 175.900 -0.095 0.000 1.123 78 Y CA 1.111 59.162 58.100 -0.081 0.000 1.218 78 Y CB 0.877 39.291 38.460 -0.078 0.000 1.207 78 Y HN 0.186 nan 8.280 nan 0.000 0.495 79 T N -0.430 113.616 114.554 -0.846 0.000 3.280 79 T HA 0.334 4.683 4.350 -0.000 0.000 0.256 79 T C 0.133 174.298 174.700 -0.891 0.000 0.995 79 T CA 0.474 62.215 62.100 -0.600 0.000 1.144 79 T CB -0.398 68.282 68.868 -0.313 0.000 1.140 79 T HN 0.692 nan 8.240 nan 0.000 0.423 80 S N -0.567 114.539 115.700 -0.990 0.000 2.643 80 S HA 0.700 5.170 4.470 -0.000 0.000 0.270 80 S C 0.506 174.910 174.600 -0.326 0.000 1.166 80 S CA 0.030 57.888 58.200 -0.570 0.000 0.815 80 S CB 1.123 64.181 63.200 -0.237 0.000 1.139 80 S HN 1.828 nan 8.310 nan 0.000 0.472 81 G N 0.541 109.344 108.800 0.005 0.000 2.525 81 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.248 81 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.248 81 G C -0.547 174.495 174.900 0.238 0.000 1.238 81 G CA -0.121 45.002 45.100 0.039 0.000 0.926 81 G HN 1.114 nan 8.290 nan 0.000 0.574 82 F N 1.904 122.013 119.950 0.265 0.000 2.496 82 F HA 0.432 4.959 4.527 -0.000 0.000 0.344 82 F C 1.871 177.873 175.800 0.337 0.000 1.155 82 F CA 0.222 58.386 58.000 0.273 0.000 1.302 82 F CB 0.429 39.533 39.000 0.172 0.000 1.159 82 F HN 0.443 nan 8.300 nan 0.000 0.595 83 R N 2.094 122.882 120.500 0.481 0.000 2.570 83 R HA 0.016 4.356 4.340 -0.000 0.000 0.277 83 R C 0.261 176.722 176.300 0.268 0.000 1.039 83 R CA -0.327 55.957 56.100 0.307 0.000 1.065 83 R CB 0.089 30.540 30.300 0.252 0.000 0.964 83 R HN 0.701 nan 8.270 nan 0.000 0.428 84 N N 0.077 118.904 118.700 0.211 0.000 2.374 84 N HA -0.026 4.714 4.740 -0.000 0.000 0.284 84 N C 0.246 175.660 175.510 -0.160 0.000 1.280 84 N CA -0.337 52.739 53.050 0.044 0.000 0.963 84 N CB 0.346 38.878 38.487 0.074 0.000 1.141 84 N HN 0.444 nan 8.380 nan 0.000 0.565 85 S N -3.292 112.249 115.700 -0.264 0.000 2.568 85 S HA 0.195 4.665 4.470 -0.000 0.000 0.232 85 S C -0.823 173.721 174.600 -0.094 0.000 0.975 85 S CA -0.670 57.245 58.200 -0.475 0.000 0.949 85 S CB -0.515 62.355 63.200 -0.550 0.000 0.829 85 S HN 0.474 nan 8.310 nan 0.000 0.479 86 D N 2.843 123.241 120.400 -0.003 0.000 2.249 86 D HA 0.496 5.135 4.640 -0.000 0.000 0.246 86 D C 0.135 176.492 176.300 0.096 0.000 1.114 86 D CA -0.085 53.975 54.000 0.100 0.000 0.854 86 D CB 0.748 41.576 40.800 0.046 0.000 1.132 86 D HN 0.125 nan 8.370 nan 0.000 0.461 87 R N 1.602 122.216 120.500 0.190 0.000 2.771 87 R HA 0.562 4.902 4.340 -0.000 0.000 0.274 87 R C -0.676 175.843 176.300 0.364 0.000 0.987 87 R CA -0.825 55.389 56.100 0.189 0.000 0.908 87 R CB 2.244 32.586 30.300 0.070 0.000 1.213 87 R HN 0.439 nan 8.270 nan 0.000 0.468 88 I N 2.383 123.148 120.570 0.324 0.000 2.441 88 I HA 0.338 4.508 4.170 -0.000 0.000 0.295 88 I C -0.929 175.391 176.117 0.339 0.000 0.994 88 I CA -0.955 60.584 61.300 0.398 0.000 1.144 88 I CB 1.154 39.382 38.000 0.380 0.000 1.314 88 I HN 0.191 nan 8.210 nan 0.000 0.445 89 L N 8.311 129.727 121.223 0.322 0.000 2.313 89 L HA 0.445 4.784 4.340 -0.000 0.000 0.283 89 L C -1.054 176.111 176.870 0.493 0.000 1.013 89 L CA -0.634 54.339 54.840 0.222 0.000 0.816 89 L CB 1.213 43.190 42.059 -0.137 0.000 1.236 89 L HN 0.538 nan 8.230 nan 0.000 0.419 90 Y N 0.753 121.268 120.300 0.359 0.000 2.442 90 Y HA 0.717 5.267 4.550 -0.000 0.000 0.344 90 Y C -0.083 175.805 175.900 -0.019 0.000 0.976 90 Y CA -1.212 57.032 58.100 0.240 0.000 1.040 90 Y CB 1.429 40.010 38.460 0.201 0.000 1.228 90 Y HN 0.556 nan 8.280 nan 0.000 0.451 91 S N 0.675 116.138 115.700 -0.395 0.000 2.722 91 S HA 0.345 4.815 4.470 -0.000 0.000 0.292 91 S C 0.737 174.817 174.600 -0.867 0.000 1.135 91 S CA -0.190 57.410 58.200 -0.999 0.000 1.003 91 S CB 1.263 63.431 63.200 -1.721 0.000 1.067 91 S HN 0.959 nan 8.310 nan 0.000 0.546 92 S N 0.313 115.533 115.700 -0.800 0.000 2.419 92 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 92 S C 0.461 174.539 174.600 -0.870 0.000 1.019 92 S CA 1.242 59.018 58.200 -0.706 0.000 0.982 92 S CB -0.872 62.070 63.200 -0.430 0.000 0.789 92 S HN 0.897 nan 8.310 nan 0.000 0.490 93 D N -1.087 118.858 120.400 -0.759 0.000 2.643 93 D HA 0.211 4.851 4.640 -0.000 0.000 0.244 93 D C -0.444 175.633 176.300 -0.371 0.000 1.257 93 D CA -0.868 52.820 54.000 -0.520 0.000 0.831 93 D CB -1.361 39.303 40.800 -0.226 0.000 1.043 93 D HN 0.577 nan 8.370 nan 0.000 0.488 94 W N 0.350 121.644 121.300 -0.010 0.000 4.141 94 W HA -0.250 4.410 4.660 -0.000 0.000 0.336 94 W C -0.450 176.112 176.519 0.072 0.000 1.258 94 W CA -0.419 56.963 57.345 0.061 0.000 0.747 94 W CB -2.311 27.202 29.460 0.089 0.000 2.338 94 W HN 0.091 nan 8.180 nan 0.000 1.410 95 L N 1.794 123.056 121.223 0.065 0.000 2.397 95 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 95 L C 0.974 178.057 176.870 0.354 0.000 1.148 95 L CA -0.370 54.591 54.840 0.201 0.000 0.825 95 L CB 0.294 42.503 42.059 0.251 0.000 1.117 95 L HN -0.045 nan 8.230 nan 0.000 0.456 96 I N 2.207 122.981 120.570 0.341 0.000 2.466 96 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 96 I C -1.010 175.273 176.117 0.276 0.000 1.026 96 I CA -0.593 60.934 61.300 0.378 0.000 1.078 96 I CB 1.893 40.058 38.000 0.276 0.000 1.249 96 I HN 0.430 nan 8.210 nan 0.000 0.429 97 Y N 4.444 124.879 120.300 0.225 0.000 2.633 97 Y HA 0.549 5.098 4.550 -0.000 0.000 0.339 97 Y C -0.179 175.810 175.900 0.148 0.000 1.045 97 Y CA -0.796 57.380 58.100 0.126 0.000 1.098 97 Y CB 2.194 40.655 38.460 0.002 0.000 1.296 97 Y HN 0.438 nan 8.280 nan 0.000 0.494 98 K N -0.473 120.079 120.400 0.255 0.000 2.435 98 K HA 0.803 5.123 4.320 -0.000 0.000 0.251 98 K C -1.422 175.304 176.600 0.210 0.000 0.954 98 K CA -0.905 55.471 56.287 0.148 0.000 0.820 98 K CB 2.448 34.699 32.500 -0.415 0.000 1.292 98 K HN 0.562 nan 8.250 nan 0.000 0.436 99 T N -0.207 114.448 114.554 0.167 0.000 2.912 99 T HA 0.340 4.689 4.350 -0.000 0.000 0.299 99 T C -0.253 174.476 174.700 0.048 0.000 1.052 99 T CA -0.339 61.748 62.100 -0.023 0.000 0.996 99 T CB 1.512 70.198 68.868 -0.303 0.000 1.070 99 T HN 0.800 nan 8.240 nan 0.000 0.465 100 T N -0.207 114.335 114.554 -0.021 0.000 3.170 100 T HA 0.274 4.624 4.350 -0.000 0.000 0.288 100 T C -0.020 174.659 174.700 -0.034 0.000 0.992 100 T CA -0.093 62.034 62.100 0.045 0.000 0.909 100 T CB -0.041 68.876 68.868 0.082 0.000 1.133 100 T HN 0.623 nan 8.240 nan 0.000 0.530 101 D N 0.013 120.360 120.400 -0.088 0.000 2.837 101 D HA 0.104 4.744 4.640 -0.000 0.000 0.340 101 D C 0.026 176.316 176.300 -0.016 0.000 1.451 101 D CA -0.617 53.340 54.000 -0.071 0.000 0.798 101 D CB -1.512 39.243 40.800 -0.075 0.000 1.169 101 D HN 0.576 nan 8.370 nan 0.000 0.449 102 H N 0.582 119.502 119.070 -0.250 0.000 2.750 102 H HA -0.260 4.296 4.556 -0.000 0.000 0.327 102 H C -0.374 174.849 175.328 -0.175 0.000 1.199 102 H CA 0.433 56.285 56.048 -0.328 0.000 1.149 102 H CB -1.382 28.336 29.762 -0.073 0.000 1.543 102 H HN 0.328 nan 8.280 nan 0.000 0.427 103 Y N -4.874 115.380 120.300 -0.077 0.000 4.324 103 Y HA -0.387 4.163 4.550 -0.000 0.000 0.224 103 Y C 1.595 177.261 175.900 -0.391 0.000 1.113 103 Y CA 1.513 59.423 58.100 -0.317 0.000 1.887 103 Y CB -2.277 36.244 38.460 0.102 0.000 1.602 103 Y HN 0.701 nan 8.280 nan 0.000 0.654 104 Q N 0.987 120.672 119.800 -0.192 0.000 2.049 104 Q HA 0.164 4.503 4.340 -0.000 0.000 0.198 104 Q C 1.294 177.142 176.000 -0.253 0.000 0.971 104 Q CA 1.789 57.514 55.803 -0.131 0.000 0.833 104 Q CB -0.213 28.482 28.738 -0.073 0.000 0.896 104 Q HN 0.828 nan 8.270 nan 0.000 0.434 105 T N -3.353 110.952 114.554 -0.416 0.000 2.903 105 T HA 0.704 5.054 4.350 -0.000 0.000 0.299 105 T C -1.131 173.226 174.700 -0.571 0.000 1.093 105 T CA -0.792 61.086 62.100 -0.369 0.000 1.002 105 T CB 1.349 70.137 68.868 -0.134 0.000 1.127 105 T HN 0.245 nan 8.240 nan 0.000 0.488 106 F N 0.495 120.462 119.950 0.028 0.000 2.540 106 F HA 0.662 5.189 4.527 -0.000 0.000 0.317 106 F C 0.394 176.290 175.800 0.160 0.000 1.104 106 F CA -0.684 57.362 58.000 0.077 0.000 0.913 106 F CB 2.746 41.753 39.000 0.012 0.000 1.170 106 F HN 0.653 nan 8.300 nan 0.000 0.450 107 T N 2.345 117.092 114.554 0.321 0.000 2.824 107 T HA 0.260 4.610 4.350 -0.000 0.000 0.282 107 T C -0.560 174.087 174.700 -0.089 0.000 0.993 107 T CA -0.969 61.195 62.100 0.108 0.000 0.967 107 T CB 1.506 70.359 68.868 -0.026 0.000 0.960 107 T HN 0.450 nan 8.240 nan 0.000 0.441 108 K N 3.416 123.580 120.400 -0.394 0.000 2.379 108 K HA 0.276 4.596 4.320 -0.000 0.000 0.284 108 K C 0.733 177.136 176.600 -0.328 0.000 1.044 108 K CA -0.183 55.626 56.287 -0.796 0.000 0.974 108 K CB 0.211 32.246 32.500 -0.774 0.000 0.962 108 K HN 0.757 nan 8.250 nan 0.000 0.474 109 I N 0.373 120.799 120.570 -0.240 0.000 4.327 109 I HA 0.289 4.459 4.170 -0.000 0.000 0.331 109 I C 0.044 176.132 176.117 -0.050 0.000 1.348 109 I CA -0.631 60.604 61.300 -0.110 0.000 1.152 109 I CB 0.428 38.380 38.000 -0.081 0.000 1.151 109 I HN 0.297 nan 8.210 nan 0.000 0.410 110 R N 0.000 120.473 120.500 -0.045 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.106 56.100 0.011 0.000 0.921 110 R CB 0.000 30.340 30.300 0.067 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535