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 1ue7_1_C DATA FIRST_RESID 2 DATA SEQUENCE AGDTTITIVG NLTADPELRF TPSGAAVANF TVASTXXXXX XXXXXXXXXE DATA SEQUENCE ALFLRCNIWR EAAENVAESL TRGARVIVSG RLKQXXXXXR EGEKRTVIEV DATA SEQUENCE EVDEIGPSLR YATAKVN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 G N 0.895 109.692 108.800 -0.005 0.000 2.587 3 G HA2 0.114 4.074 3.960 -0.000 0.000 0.274 3 G HA3 0.114 4.074 3.960 -0.000 0.000 0.274 3 G C -0.641 174.256 174.900 -0.004 0.000 1.046 3 G CA 0.712 45.809 45.100 -0.005 0.000 1.308 3 G HN 0.790 nan 8.290 nan 0.000 0.529 4 D N -0.749 119.649 120.400 -0.005 0.000 2.595 4 D HA 0.745 5.385 4.640 -0.000 0.000 0.268 4 D C 1.321 177.619 176.300 -0.004 0.000 1.181 4 D CA 0.786 54.784 54.000 -0.004 0.000 1.085 4 D CB 0.869 41.666 40.800 -0.004 0.000 1.186 4 D HN 0.764 nan 8.370 nan 0.000 0.621 5 T N -0.233 114.320 114.554 -0.003 0.000 3.946 5 T HA -0.166 4.184 4.350 -0.000 0.000 0.356 5 T C -0.304 174.396 174.700 -0.001 0.000 0.758 5 T CA 0.937 63.035 62.100 -0.003 0.000 1.911 5 T CB -1.927 66.939 68.868 -0.003 0.000 1.835 5 T HN 0.474 nan 8.240 nan 0.000 0.807 6 T N 0.541 115.094 114.554 -0.001 0.000 2.909 6 T HA 0.760 5.110 4.350 -0.000 0.000 0.286 6 T C 0.127 174.827 174.700 0.000 0.000 1.002 6 T CA -0.831 61.270 62.100 0.001 0.000 1.074 6 T CB 2.198 71.067 68.868 0.001 0.000 0.984 6 T HN 0.592 nan 8.240 nan 0.000 0.495 7 I N 0.496 121.067 120.570 0.002 0.000 2.894 7 I HA 0.520 4.690 4.170 -0.000 0.000 0.302 7 I C -1.261 174.856 176.117 0.001 0.000 1.188 7 I CA -0.671 60.629 61.300 -0.000 0.000 1.014 7 I CB 2.538 40.536 38.000 -0.002 0.000 1.242 7 I HN 0.714 nan 8.210 nan 0.000 0.430 8 T N 6.735 121.288 114.554 -0.002 0.000 2.812 8 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 8 T C -0.717 173.979 174.700 -0.006 0.000 0.990 8 T CA -0.216 61.883 62.100 -0.001 0.000 0.960 8 T CB 1.179 70.044 68.868 -0.004 0.000 0.948 8 T HN 0.262 nan 8.240 nan 0.000 0.438 9 I N 2.640 123.208 120.570 -0.003 0.000 2.693 9 I HA 0.683 4.853 4.170 -0.000 0.000 0.303 9 I C -0.614 175.496 176.117 -0.012 0.000 1.025 9 I CA -0.936 60.358 61.300 -0.010 0.000 1.086 9 I CB 2.152 40.147 38.000 -0.007 0.000 1.268 9 I HN 0.287 nan 8.210 nan 0.000 0.440 10 V N 2.837 122.735 119.914 -0.027 0.000 2.686 10 V HA 0.998 5.118 4.120 -0.000 0.000 0.306 10 V C 0.066 176.133 176.094 -0.045 0.000 1.065 10 V CA -0.342 61.936 62.300 -0.037 0.000 0.894 10 V CB 1.218 33.009 31.823 -0.053 0.000 1.004 10 V HN 1.081 nan 8.190 nan 0.000 0.424 11 G N 3.490 112.268 108.800 -0.037 0.000 2.315 11 G HA2 0.285 4.245 3.960 -0.000 0.000 0.294 11 G HA3 0.285 4.245 3.960 -0.000 0.000 0.294 11 G C -2.012 172.879 174.900 -0.016 0.000 1.300 11 G CA -0.845 44.230 45.100 -0.042 0.000 0.843 11 G HN 0.507 nan 8.290 nan 0.000 0.527 12 N N -0.148 118.543 118.700 -0.015 0.000 2.430 12 N HA 0.488 5.228 4.740 -0.000 0.000 0.298 12 N C -0.235 175.295 175.510 0.033 0.000 1.130 12 N CA -0.547 52.509 53.050 0.010 0.000 0.894 12 N CB 2.148 40.643 38.487 0.013 0.000 1.209 12 N HN 0.406 nan 8.380 nan 0.000 0.503 13 L N 1.182 122.436 121.223 0.052 0.000 2.410 13 L HA 0.080 4.420 4.340 -0.000 0.000 0.273 13 L C 2.012 178.932 176.870 0.084 0.000 1.152 13 L CA -0.242 54.655 54.840 0.095 0.000 0.855 13 L CB 0.479 42.578 42.059 0.067 0.000 1.129 13 L HN 0.732 nan 8.230 nan 0.000 0.463 14 T N -0.087 114.536 114.554 0.116 0.000 2.788 14 T HA 0.074 4.424 4.350 -0.000 0.000 0.268 14 T C 0.657 175.412 174.700 0.090 0.000 1.044 14 T CA 0.815 62.987 62.100 0.119 0.000 1.139 14 T CB 0.110 69.077 68.868 0.165 0.000 0.867 14 T HN 0.705 nan 8.240 nan 0.000 0.454 15 A N 0.451 123.323 122.820 0.087 0.000 2.534 15 A HA 0.608 4.928 4.320 -0.000 0.000 0.300 15 A C -1.706 175.907 177.584 0.048 0.000 1.223 15 A CA -0.957 51.116 52.037 0.060 0.000 0.666 15 A CB 0.379 19.413 19.000 0.057 0.000 1.316 15 A HN 0.189 nan 8.150 nan 0.000 0.468 16 D N 1.290 121.705 120.400 0.025 0.000 2.362 16 D HA 0.483 5.123 4.640 -0.000 0.000 0.242 16 D C -2.430 173.873 176.300 0.005 0.000 1.132 16 D CA -0.647 53.351 54.000 -0.003 0.000 0.907 16 D CB 0.028 40.822 40.800 -0.010 0.000 1.195 16 D HN 0.145 nan 8.370 nan 0.000 0.429 17 P HA 0.066 nan 4.420 nan 0.000 0.267 17 P C -0.561 176.735 177.300 -0.007 0.000 1.205 17 P CA 0.070 63.150 63.100 -0.033 0.000 0.765 17 P CB 0.496 32.076 31.700 -0.200 0.000 0.828 18 E N 2.484 122.703 120.200 0.031 0.000 2.200 18 E HA 0.281 4.631 4.350 -0.000 0.000 0.283 18 E C -0.401 176.168 176.600 -0.052 0.000 1.015 18 E CA -0.578 55.821 56.400 -0.003 0.000 0.819 18 E CB 0.988 30.692 29.700 0.006 0.000 1.081 18 E HN 0.398 nan 8.360 nan 0.000 0.397 19 L N 2.462 123.646 121.223 -0.066 0.000 2.322 19 L HA 0.754 5.094 4.340 -0.000 0.000 0.279 19 L C -0.009 176.786 176.870 -0.126 0.000 1.036 19 L CA -0.229 54.525 54.840 -0.144 0.000 0.807 19 L CB 1.097 43.082 42.059 -0.124 0.000 1.226 19 L HN 0.708 nan 8.230 nan 0.000 0.433 20 R N 2.802 123.129 120.500 -0.287 0.000 2.716 20 R HA 0.706 5.046 4.340 -0.000 0.000 0.271 20 R C -2.002 174.089 176.300 -0.348 0.000 1.028 20 R CA -0.445 55.577 56.100 -0.130 0.000 0.883 20 R CB 1.089 31.348 30.300 -0.068 0.000 1.250 20 R HN 0.522 nan 8.270 nan 0.000 0.465 21 F N -0.176 119.757 119.950 -0.028 0.000 3.336 21 F HA 0.826 5.353 4.527 -0.000 0.000 0.214 21 F C 0.999 176.819 175.800 0.033 0.000 1.614 21 F CA 0.480 58.481 58.000 0.001 0.000 0.939 21 F CB 0.213 39.219 39.000 0.009 0.000 1.865 21 F HN 1.421 nan 8.300 nan 0.000 0.306 22 T N -2.598 112.137 114.554 0.301 0.000 0.541 22 T HA -0.104 4.246 4.350 -0.000 0.000 0.774 22 T C -2.831 171.958 174.700 0.148 0.000 0.992 22 T CA -0.927 61.275 62.100 0.170 0.000 4.077 22 T CB -2.526 66.420 68.868 0.131 0.000 2.303 22 T HN 0.517 nan 8.240 nan 0.000 0.398 23 P HA -0.153 nan 4.420 nan 0.000 0.015 23 P C 0.709 178.067 177.300 0.097 0.000 0.574 23 P CA 1.902 65.055 63.100 0.089 0.000 1.034 23 P CB -1.326 30.423 31.700 0.082 0.000 1.905 24 S N -4.025 111.737 115.700 0.104 0.000 1.593 24 S HA 0.221 4.691 4.470 -0.000 0.000 0.118 24 S C 1.150 175.819 174.600 0.115 0.000 0.520 24 S CA 0.281 58.542 58.200 0.102 0.000 1.569 24 S CB -0.409 62.869 63.200 0.131 0.000 0.834 24 S HN 0.519 nan 8.310 nan 0.000 0.260 25 G N 1.929 110.817 108.800 0.147 0.000 2.131 25 G HA2 0.029 3.989 3.960 -0.000 0.000 0.223 25 G HA3 0.029 3.989 3.960 -0.000 0.000 0.223 25 G C 0.159 175.203 174.900 0.239 0.000 0.990 25 G CA 0.412 45.610 45.100 0.164 0.000 0.671 25 G HN 1.338 nan 8.290 nan 0.000 0.521 26 A N -0.340 122.624 122.820 0.240 0.000 2.272 26 A HA 0.907 5.227 4.320 -0.000 0.000 0.275 26 A C 0.731 178.390 177.584 0.125 0.000 1.096 26 A CA 0.674 52.853 52.037 0.237 0.000 0.822 26 A CB 0.879 20.084 19.000 0.342 0.000 1.088 26 A HN 2.070 nan 8.150 nan 0.000 0.495 27 A N 0.533 123.311 122.820 -0.071 0.000 2.267 27 A HA 0.564 4.884 4.320 -0.000 0.000 0.315 27 A C -0.754 176.498 177.584 -0.553 0.000 1.297 27 A CA -0.389 51.336 52.037 -0.521 0.000 0.865 27 A CB 0.383 19.104 19.000 -0.465 0.000 1.165 27 A HN 1.012 nan 8.150 nan 0.000 0.513 28 V N 2.995 122.500 119.914 -0.681 0.000 2.257 28 V HA 0.498 4.618 4.120 -0.000 0.000 0.269 28 V C 0.675 176.411 176.094 -0.597 0.000 1.040 28 V CA -0.335 61.414 62.300 -0.920 0.000 0.813 28 V CB 0.530 31.768 31.823 -0.976 0.000 1.065 28 V HN 1.006 nan 8.190 nan 0.000 0.457 29 A N 4.393 126.943 122.820 -0.451 0.000 2.366 29 A HA 0.718 5.038 4.320 -0.000 0.000 0.272 29 A C 0.072 177.605 177.584 -0.085 0.000 1.135 29 A CA -0.199 51.706 52.037 -0.219 0.000 0.804 29 A CB 0.273 19.185 19.000 -0.146 0.000 1.064 29 A HN 0.753 nan 8.150 nan 0.000 0.499 30 N N -0.044 118.663 118.700 0.012 0.000 2.619 30 N HA 0.881 5.621 4.740 -0.000 0.000 0.294 30 N C -0.873 174.850 175.510 0.354 0.000 1.279 30 N CA -0.014 53.069 53.050 0.055 0.000 0.867 30 N CB 1.342 39.785 38.487 -0.072 0.000 1.329 30 N HN 0.792 nan 8.380 nan 0.000 0.557 31 F N -3.586 116.332 119.950 -0.053 0.000 2.835 31 F HA 0.286 4.813 4.527 -0.000 0.000 0.332 31 F C -1.371 174.428 175.800 -0.002 0.000 1.127 31 F CA -1.369 56.616 58.000 -0.026 0.000 0.890 31 F CB -0.064 38.917 39.000 -0.032 0.000 1.480 31 F HN 0.344 nan 8.300 nan 0.000 0.466 32 T N 0.990 115.573 114.554 0.050 0.000 2.841 32 T HA 0.778 5.128 4.350 -0.000 0.000 0.283 32 T C -1.167 173.595 174.700 0.105 0.000 1.000 32 T CA -0.626 61.462 62.100 -0.020 0.000 0.977 32 T CB 1.508 70.406 68.868 0.050 0.000 0.979 32 T HN 0.945 nan 8.240 nan 0.000 0.446 33 V N 3.070 123.010 119.914 0.044 0.000 2.567 33 V HA 0.724 4.844 4.120 -0.000 0.000 0.289 33 V C 0.698 176.760 176.094 -0.053 0.000 1.049 33 V CA -0.809 61.523 62.300 0.053 0.000 0.969 33 V CB 1.152 33.002 31.823 0.046 0.000 0.995 33 V HN 1.201 nan 8.190 nan 0.000 0.471 34 A N 3.185 125.935 122.820 -0.117 0.000 2.267 34 A HA 0.635 4.955 4.320 -0.000 0.000 0.315 34 A C 0.031 177.450 177.584 -0.275 0.000 1.297 34 A CA -0.309 51.514 52.037 -0.357 0.000 0.865 34 A CB 0.985 19.791 19.000 -0.324 0.000 1.165 34 A HN 0.725 nan 8.150 nan 0.000 0.513 35 S N 3.321 118.839 115.700 -0.302 0.000 2.475 35 S HA 0.608 5.078 4.470 -0.000 0.000 0.281 35 S C 0.746 175.239 174.600 -0.179 0.000 1.198 35 S CA 0.649 58.740 58.200 -0.182 0.000 1.063 35 S CB -0.305 62.817 63.200 -0.130 0.000 0.972 35 S HN 2.266 nan 8.310 nan 0.000 0.486 52 A N 0.409 123.210 122.820 -0.033 0.000 1.726 52 A HA 0.102 4.422 4.320 -0.000 0.000 0.224 52 A C 0.054 177.571 177.584 -0.111 0.000 1.317 52 A CA 0.738 52.703 52.037 -0.121 0.000 0.685 52 A CB -1.749 17.272 19.000 0.035 0.000 1.175 52 A HN 1.867 nan 8.150 nan 0.000 0.230 53 L N 2.957 124.037 121.223 -0.238 0.000 2.325 53 L HA 0.875 5.215 4.340 -0.000 0.000 0.278 53 L C -0.827 175.878 176.870 -0.275 0.000 1.023 53 L CA -0.829 53.959 54.840 -0.087 0.000 0.811 53 L CB 1.216 43.243 42.059 -0.054 0.000 1.249 53 L HN 0.593 nan 8.230 nan 0.000 0.431 54 F N 5.439 125.385 119.950 -0.007 0.000 2.434 54 F HA 0.424 4.951 4.527 -0.000 0.000 0.367 54 F C -0.296 175.488 175.800 -0.026 0.000 1.093 54 F CA -0.457 57.535 58.000 -0.012 0.000 1.085 54 F CB 1.088 40.082 39.000 -0.009 0.000 1.322 54 F HN 0.163 nan 8.300 nan 0.000 0.452 55 L N 5.101 126.368 121.223 0.073 0.000 2.282 55 L HA 0.579 4.919 4.340 -0.000 0.000 0.288 55 L C -0.096 176.749 176.870 -0.041 0.000 1.033 55 L CA -1.087 53.761 54.840 0.014 0.000 0.807 55 L CB 0.940 42.985 42.059 -0.023 0.000 1.209 55 L HN 0.408 nan 8.230 nan 0.000 0.423 56 R N 2.186 122.651 120.500 -0.058 0.000 2.265 56 R HA 0.452 4.792 4.340 -0.000 0.000 0.314 56 R C -0.779 175.378 176.300 -0.238 0.000 1.053 56 R CA -0.437 55.581 56.100 -0.136 0.000 0.931 56 R CB 0.487 30.741 30.300 -0.077 0.000 1.024 56 R HN 0.471 nan 8.270 nan 0.000 0.457 57 C N 2.065 121.063 119.300 -0.504 0.000 2.486 57 C HA 0.582 5.042 4.460 -0.000 0.000 0.348 57 C C -0.184 174.506 174.990 -0.499 0.000 1.203 57 C CA -0.754 57.916 59.018 -0.580 0.000 1.911 57 C CB 1.363 28.536 27.740 -0.945 0.000 2.340 57 C HN 0.804 nan 8.230 nan 0.000 0.511 58 N N 1.352 119.924 118.700 -0.214 0.000 2.336 58 N HA 0.600 5.340 4.740 -0.000 0.000 0.290 58 N C -1.559 173.997 175.510 0.076 0.000 1.058 58 N CA -0.231 52.768 53.050 -0.085 0.000 0.865 58 N CB 2.388 40.910 38.487 0.059 0.000 1.581 58 N HN 0.709 nan 8.380 nan 0.000 0.480 59 I N 1.130 121.719 120.570 0.033 0.000 2.534 59 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 59 I C -0.647 175.470 176.117 0.001 0.000 1.094 59 I CA -0.589 60.792 61.300 0.135 0.000 1.055 59 I CB 1.607 39.711 38.000 0.173 0.000 1.225 59 I HN 0.418 nan 8.210 nan 0.000 0.435 60 W N 6.667 127.971 121.300 0.006 0.000 1.916 60 W HA 0.479 5.139 4.660 -0.000 0.000 0.403 60 W C 1.135 177.641 176.519 -0.022 0.000 1.711 60 W CA 1.000 58.335 57.345 -0.017 0.000 1.879 60 W CB 0.571 30.024 29.460 -0.011 0.000 1.359 60 W HN 0.878 nan 8.180 nan 0.000 0.718 61 R N -0.723 119.912 120.500 0.226 0.000 3.623 61 R HA -0.329 4.011 4.340 -0.000 0.000 0.562 61 R C 1.381 177.703 176.300 0.035 0.000 0.241 61 R CA 3.230 59.404 56.100 0.123 0.000 1.741 61 R CB -2.203 28.175 30.300 0.131 0.000 0.937 61 R HN 0.955 nan 8.270 nan 0.000 0.594 62 E N -1.212 119.013 120.200 0.041 0.000 2.097 62 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 62 E C 2.966 179.566 176.600 -0.001 0.000 1.000 62 E CA 3.394 59.806 56.400 0.020 0.000 0.804 62 E CB -1.075 28.643 29.700 0.030 0.000 0.740 62 E HN 2.311 nan 8.360 nan 0.000 0.454 63 A N 0.793 123.621 122.820 0.014 0.000 1.997 63 A HA 0.070 4.390 4.320 -0.000 0.000 0.221 63 A C 2.798 180.364 177.584 -0.030 0.000 1.172 63 A CA 2.838 54.878 52.037 0.004 0.000 0.645 63 A CB -0.779 18.242 19.000 0.035 0.000 0.813 63 A HN 1.155 nan 8.150 nan 0.000 0.454 64 A N -0.671 122.116 122.820 -0.055 0.000 1.898 64 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 64 A C 1.917 179.430 177.584 -0.118 0.000 1.181 64 A CA 1.514 53.481 52.037 -0.117 0.000 0.620 64 A CB -0.513 18.363 19.000 -0.208 0.000 0.819 64 A HN 0.626 nan 8.150 nan 0.000 0.442 65 E N 0.182 120.329 120.200 -0.089 0.000 2.049 65 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 65 E C 1.839 178.407 176.600 -0.054 0.000 1.007 65 E CA 1.481 57.848 56.400 -0.055 0.000 0.809 65 E CB -0.257 29.437 29.700 -0.011 0.000 0.749 65 E HN 0.608 nan 8.360 nan 0.000 0.450 66 N N 0.438 119.110 118.700 -0.047 0.000 2.120 66 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 66 N C 2.030 177.490 175.510 -0.083 0.000 1.024 66 N CA 0.959 53.979 53.050 -0.050 0.000 0.852 66 N CB -0.376 38.089 38.487 -0.036 0.000 1.003 66 N HN 0.028 nan 8.380 nan 0.000 0.424 67 V N 1.385 121.232 119.914 -0.112 0.000 2.332 67 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 67 V C 1.212 177.190 176.094 -0.193 0.000 1.055 67 V CA 1.432 63.618 62.300 -0.188 0.000 1.038 67 V CB -0.624 31.048 31.823 -0.253 0.000 0.651 67 V HN 0.321 nan 8.190 nan 0.000 0.450 68 A N -0.226 122.507 122.820 -0.145 0.000 2.736 68 A HA 0.671 4.991 4.320 -0.000 0.000 0.335 68 A C 0.482 178.023 177.584 -0.072 0.000 1.446 68 A CA 0.653 52.622 52.037 -0.113 0.000 1.028 68 A CB -0.185 18.754 19.000 -0.101 0.000 1.154 68 A HN 0.753 nan 8.150 nan 0.000 0.507 69 E N -0.020 120.139 120.200 -0.068 0.000 2.239 69 E HA 0.167 4.517 4.350 -0.000 0.000 0.100 69 E C 0.197 176.769 176.600 -0.047 0.000 0.733 69 E CA 0.802 57.175 56.400 -0.045 0.000 1.428 69 E CB -1.413 28.271 29.700 -0.027 0.000 1.638 69 E HN 0.713 nan 8.360 nan 0.000 0.463 70 S N -1.082 114.578 115.700 -0.067 0.000 3.792 70 S HA 0.460 4.930 4.470 -0.000 0.000 0.229 70 S C 0.687 175.243 174.600 -0.074 0.000 1.118 70 S CA 0.227 58.389 58.200 -0.064 0.000 0.877 70 S CB 0.155 63.312 63.200 -0.071 0.000 1.077 70 S HN 0.482 nan 8.310 nan 0.000 0.546 71 L N 3.195 124.351 121.223 -0.112 0.000 2.436 71 L HA 0.509 4.849 4.340 -0.000 0.000 0.265 71 L C 0.297 177.106 176.870 -0.102 0.000 1.168 71 L CA 0.012 54.778 54.840 -0.125 0.000 0.815 71 L CB 0.633 42.563 42.059 -0.214 0.000 1.109 71 L HN 0.446 nan 8.230 nan 0.000 0.462 72 T N -1.543 112.967 114.554 -0.073 0.000 2.816 72 T HA 0.419 4.769 4.350 -0.000 0.000 0.299 72 T C -0.508 174.177 174.700 -0.026 0.000 1.230 72 T CA -1.252 60.821 62.100 -0.045 0.000 1.007 72 T CB 1.520 70.371 68.868 -0.028 0.000 1.289 72 T HN 0.698 nan 8.240 nan 0.000 0.508 73 R N 0.170 120.667 120.500 -0.006 0.000 2.585 73 R HA 0.439 4.779 4.340 -0.000 0.000 0.275 73 R C 1.198 177.507 176.300 0.015 0.000 1.018 73 R CA 0.728 56.836 56.100 0.014 0.000 1.072 73 R CB -0.763 29.551 30.300 0.023 0.000 0.953 73 R HN 1.687 nan 8.270 nan 0.000 0.419 74 G N 1.071 109.886 108.800 0.025 0.000 2.176 74 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 74 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 74 G C 0.218 175.130 174.900 0.020 0.000 0.979 74 G CA 0.006 45.121 45.100 0.025 0.000 0.641 74 G HN 1.071 nan 8.290 nan 0.000 0.530 75 A N 0.366 123.191 122.820 0.008 0.000 2.409 75 A HA 0.669 4.989 4.320 -0.000 0.000 0.267 75 A C 0.760 178.345 177.584 0.002 0.000 1.127 75 A CA 0.285 52.321 52.037 -0.001 0.000 0.795 75 A CB 0.279 19.263 19.000 -0.027 0.000 1.061 75 A HN 0.708 nan 8.150 nan 0.000 0.502 76 R N 2.481 122.984 120.500 0.005 0.000 2.267 76 R HA 0.435 4.775 4.340 -0.000 0.000 0.319 76 R C -0.409 175.878 176.300 -0.022 0.000 1.067 76 R CA -0.050 56.044 56.100 -0.009 0.000 0.936 76 R CB 0.205 30.494 30.300 -0.019 0.000 1.006 76 R HN 0.700 nan 8.270 nan 0.000 0.452 77 V N 2.148 122.053 119.914 -0.015 0.000 3.155 77 V HA 0.644 4.764 4.120 -0.000 0.000 0.313 77 V C -0.288 175.803 176.094 -0.005 0.000 1.162 77 V CA -1.116 61.178 62.300 -0.011 0.000 1.048 77 V CB 2.152 33.978 31.823 0.005 0.000 1.092 77 V HN 0.647 nan 8.190 nan 0.000 0.447 78 I N 1.484 122.054 120.570 0.000 0.000 2.410 78 I HA 0.583 4.753 4.170 -0.000 0.000 0.286 78 I C -0.938 175.196 176.117 0.028 0.000 1.009 78 I CA -0.736 60.566 61.300 0.003 0.000 1.111 78 I CB 1.954 39.947 38.000 -0.011 0.000 1.262 78 I HN 0.443 nan 8.210 nan 0.000 0.443 79 V N 4.331 124.269 119.914 0.040 0.000 2.667 79 V HA 0.520 4.640 4.120 -0.000 0.000 0.308 79 V C -0.125 175.991 176.094 0.036 0.000 1.048 79 V CA -0.584 61.753 62.300 0.062 0.000 0.928 79 V CB 1.987 33.864 31.823 0.090 0.000 1.004 79 V HN 0.749 nan 8.190 nan 0.000 0.444 80 S N 1.616 117.340 115.700 0.040 0.000 2.614 80 S HA 0.897 5.367 4.470 -0.000 0.000 0.288 80 S C -0.264 174.356 174.600 0.032 0.000 1.137 80 S CA 0.272 58.488 58.200 0.026 0.000 0.992 80 S CB 1.231 64.444 63.200 0.021 0.000 1.026 80 S HN 1.458 nan 8.310 nan 0.000 0.486 81 G N 3.206 112.020 108.800 0.023 0.000 2.451 81 G HA2 0.430 4.390 3.960 -0.000 0.000 0.292 81 G HA3 0.430 4.390 3.960 -0.000 0.000 0.292 81 G C -1.974 172.934 174.900 0.014 0.000 1.427 81 G CA -0.976 44.139 45.100 0.024 0.000 0.792 81 G HN 0.710 nan 8.290 nan 0.000 0.498 82 R N -0.252 120.256 120.500 0.014 0.000 2.357 82 R HA 0.482 4.822 4.340 -0.000 0.000 0.296 82 R C 0.054 176.357 176.300 0.005 0.000 1.052 82 R CA -0.560 55.544 56.100 0.006 0.000 0.988 82 R CB 1.330 31.632 30.300 0.003 0.000 1.025 82 R HN 0.334 nan 8.270 nan 0.000 0.469 83 L N 3.576 124.799 121.223 0.001 0.000 2.418 83 L HA 0.134 4.474 4.340 -0.000 0.000 0.274 83 L C 0.663 177.533 176.870 -0.000 0.000 1.135 83 L CA 0.234 55.073 54.840 -0.001 0.000 0.870 83 L CB 0.254 42.312 42.059 -0.002 0.000 1.154 83 L HN 0.382 nan 8.230 nan 0.000 0.462 84 K N 3.017 123.419 120.400 0.003 0.000 2.267 84 K HA 0.479 4.799 4.320 -0.000 0.000 0.236 84 K C -0.332 176.270 176.600 0.003 0.000 1.030 84 K CA -0.680 55.609 56.287 0.004 0.000 0.930 84 K CB 1.437 33.945 32.500 0.014 0.000 1.182 84 K HN 0.586 nan 8.250 nan 0.000 0.474 92 E N 0.791 120.990 120.200 -0.001 0.000 3.313 92 E HA -0.204 4.146 4.350 -0.000 0.000 0.283 92 E C 0.291 176.890 176.600 -0.002 0.000 0.941 92 E CA 2.189 58.588 56.400 -0.002 0.000 0.907 92 E CB -1.211 28.488 29.700 -0.002 0.000 1.458 92 E HN 0.984 nan 8.360 nan 0.000 0.463 93 G N -2.094 106.706 108.800 -0.000 0.000 2.592 93 G HA2 0.099 4.059 3.960 -0.000 0.000 0.685 93 G HA3 0.099 4.059 3.960 -0.000 0.000 0.685 93 G C 0.033 174.934 174.900 0.003 0.000 1.278 93 G CA -0.112 44.988 45.100 0.001 0.000 0.822 93 G HN 0.069 nan 8.290 nan 0.000 0.652 94 E N 0.189 120.391 120.200 0.004 0.000 3.454 94 E HA 0.228 4.578 4.350 -0.000 0.000 0.208 94 E C 0.800 177.404 176.600 0.007 0.000 1.153 94 E CA -0.111 56.292 56.400 0.006 0.000 1.553 94 E CB 0.322 30.026 29.700 0.006 0.000 1.423 94 E HN 0.688 nan 8.360 nan 0.000 0.662 95 K N -0.490 119.913 120.400 0.005 0.000 2.175 95 K HA -0.262 4.058 4.320 -0.000 0.000 0.532 95 K C 0.207 176.812 176.600 0.007 0.000 1.566 95 K CA 1.938 58.228 56.287 0.005 0.000 1.179 95 K CB -0.198 32.303 32.500 0.003 0.000 1.714 95 K HN 0.397 nan 8.250 nan 0.000 0.795 96 R N -0.670 119.833 120.500 0.006 0.000 2.557 96 R HA 0.073 4.413 4.340 -0.000 0.000 0.114 96 R C 0.112 176.415 176.300 0.005 0.000 0.607 96 R CA 0.539 56.643 56.100 0.007 0.000 0.814 96 R CB -0.956 29.348 30.300 0.007 0.000 1.003 96 R HN 0.813 nan 8.270 nan 0.000 0.619 97 T N -1.672 112.884 114.554 0.003 0.000 3.269 97 T HA 0.527 4.877 4.350 -0.000 0.000 0.269 97 T C 0.514 175.215 174.700 0.002 0.000 0.993 97 T CA 0.402 62.503 62.100 0.002 0.000 0.909 97 T CB -0.603 68.265 68.868 0.000 0.000 1.115 97 T HN 1.155 nan 8.240 nan 0.000 0.543 98 V N -1.883 118.033 119.914 0.003 0.000 3.046 98 V HA 0.730 4.850 4.120 -0.000 0.000 0.316 98 V C -0.488 175.608 176.094 0.003 0.000 1.104 98 V CA -1.663 60.638 62.300 0.002 0.000 1.006 98 V CB 1.867 33.691 31.823 0.001 0.000 1.058 98 V HN 0.315 nan 8.190 nan 0.000 0.440 99 I N 1.954 122.526 120.570 0.003 0.000 2.355 99 I HA 0.538 4.708 4.170 -0.000 0.000 0.288 99 I C 0.060 176.176 176.117 -0.003 0.000 0.999 99 I CA -0.078 61.224 61.300 0.002 0.000 1.163 99 I CB 1.325 39.328 38.000 0.004 0.000 1.316 99 I HN 0.835 nan 8.210 nan 0.000 0.454 100 E N 5.118 125.314 120.200 -0.006 0.000 2.370 100 E HA 0.649 4.999 4.350 -0.000 0.000 0.259 100 E C -1.331 175.256 176.600 -0.021 0.000 0.947 100 E CA -1.017 55.370 56.400 -0.021 0.000 0.809 100 E CB 2.801 32.491 29.700 -0.016 0.000 1.300 100 E HN 0.159 nan 8.360 nan 0.000 0.419 101 V N 1.415 121.302 119.914 -0.045 0.000 2.409 101 V HA 0.145 4.265 4.120 -0.000 0.000 0.291 101 V C -0.432 175.657 176.094 -0.008 0.000 1.020 101 V CA -0.636 61.645 62.300 -0.031 0.000 0.848 101 V CB 1.304 33.096 31.823 -0.052 0.000 0.990 101 V HN 0.611 nan 8.190 nan 0.000 0.430 102 E N 4.102 124.321 120.200 0.031 0.000 1.979 102 E HA 0.228 4.578 4.350 -0.000 0.000 0.285 102 E C -0.226 176.423 176.600 0.081 0.000 1.188 102 E CA -0.193 56.256 56.400 0.081 0.000 1.214 102 E CB 0.075 29.813 29.700 0.064 0.000 1.210 102 E HN 0.520 nan 8.360 nan 0.000 0.477 103 V N 4.447 124.410 119.914 0.081 0.000 2.644 103 V HA -0.159 3.961 4.120 -0.000 0.000 0.303 103 V C 0.873 177.031 176.094 0.106 0.000 1.058 103 V CA 0.691 63.051 62.300 0.100 0.000 1.228 103 V CB 0.223 32.143 31.823 0.161 0.000 0.861 103 V HN 0.587 nan 8.190 nan 0.000 0.484 104 D N 2.167 122.613 120.400 0.077 0.000 2.320 104 D HA 0.087 4.727 4.640 -0.000 0.000 0.228 104 D C 0.715 177.051 176.300 0.060 0.000 0.978 104 D CA 0.793 54.832 54.000 0.064 0.000 0.905 104 D CB 0.306 41.132 40.800 0.043 0.000 1.051 104 D HN 0.604 nan 8.370 nan 0.000 0.471 105 E N 0.272 120.503 120.200 0.052 0.000 2.199 105 E HA 0.528 4.878 4.350 -0.000 0.000 0.269 105 E C -0.665 175.964 176.600 0.049 0.000 0.899 105 E CA -0.719 55.706 56.400 0.041 0.000 0.772 105 E CB 2.899 32.614 29.700 0.026 0.000 1.155 105 E HN 0.025 nan 8.360 nan 0.000 0.408 106 I N 0.153 120.746 120.570 0.037 0.000 2.969 106 I HA 0.754 4.924 4.170 -0.000 0.000 0.307 106 I C -0.962 175.154 176.117 -0.003 0.000 1.149 106 I CA -0.264 61.055 61.300 0.032 0.000 1.008 106 I CB 2.405 40.428 38.000 0.039 0.000 1.232 106 I HN 0.528 nan 8.210 nan 0.000 0.435 107 G N 4.295 113.086 108.800 -0.016 0.000 2.473 107 G HA2 0.458 4.418 3.960 -0.000 0.000 0.298 107 G HA3 0.458 4.418 3.960 -0.000 0.000 0.298 107 G C -3.346 171.535 174.900 -0.032 0.000 1.575 107 G CA -0.849 44.235 45.100 -0.027 0.000 0.846 107 G HN 0.396 nan 8.290 nan 0.000 0.585 108 P HA 0.264 nan 4.420 nan 0.000 0.267 108 P C 0.209 177.493 177.300 -0.028 0.000 1.205 108 P CA -0.012 63.068 63.100 -0.034 0.000 0.765 108 P CB 1.248 32.929 31.700 -0.031 0.000 0.828 109 S N 3.423 119.104 115.700 -0.032 0.000 2.423 109 S HA 0.118 4.588 4.470 -0.000 0.000 0.302 109 S C 1.221 175.799 174.600 -0.037 0.000 1.143 109 S CA -0.472 57.700 58.200 -0.046 0.000 1.080 109 S CB -0.927 62.228 63.200 -0.076 0.000 1.081 109 S HN 0.330 nan 8.310 nan 0.000 0.522 110 L N 4.052 125.258 121.223 -0.028 0.000 2.642 110 L HA -0.073 4.267 4.340 -0.000 0.000 0.236 110 L C 2.406 179.272 176.870 -0.007 0.000 1.169 110 L CA 0.393 55.227 54.840 -0.010 0.000 0.851 110 L CB -0.488 41.566 42.059 -0.009 0.000 0.968 110 L HN 0.615 nan 8.230 nan 0.000 0.453 111 R N 0.812 121.279 120.500 -0.055 0.000 2.092 111 R HA -0.179 4.161 4.340 -0.000 0.000 0.226 111 R C 1.267 177.620 176.300 0.087 0.000 1.140 111 R CA 1.793 57.835 56.100 -0.096 0.000 0.910 111 R CB -0.463 29.627 30.300 -0.351 0.000 0.822 111 R HN 0.340 nan 8.270 nan 0.000 0.433 112 Y N -0.165 120.131 120.300 -0.008 0.000 2.718 112 Y HA 0.531 5.081 4.550 -0.000 0.000 0.322 112 Y C -0.064 175.831 175.900 -0.008 0.000 1.122 112 Y CA -0.741 57.354 58.100 -0.008 0.000 1.348 112 Y CB 0.550 39.006 38.460 -0.008 0.000 1.174 112 Y HN 0.328 nan 8.280 nan 0.000 0.523 113 A N -0.103 122.796 122.820 0.132 0.000 2.586 113 A HA 0.562 4.882 4.320 -0.000 0.000 0.291 113 A C -0.332 177.276 177.584 0.040 0.000 1.062 113 A CA -0.796 51.283 52.037 0.070 0.000 0.666 113 A CB 0.611 19.644 19.000 0.055 0.000 1.281 113 A HN 0.084 nan 8.150 nan 0.000 0.421 114 T N -0.734 113.836 114.554 0.026 0.000 2.897 114 T HA 0.924 5.274 4.350 -0.000 0.000 0.278 114 T C 0.091 174.795 174.700 0.007 0.000 0.981 114 T CA -0.112 61.997 62.100 0.015 0.000 0.973 114 T CB 1.651 70.526 68.868 0.011 0.000 1.092 114 T HN 2.365 nan 8.240 nan 0.000 0.543 115 A N 0.597 123.418 122.820 0.002 0.000 2.566 115 A HA 0.674 4.994 4.320 -0.000 0.000 0.297 115 A C -1.155 176.427 177.584 -0.004 0.000 1.059 115 A CA -1.029 51.006 52.037 -0.003 0.000 0.691 115 A CB 1.659 20.656 19.000 -0.006 0.000 1.282 115 A HN 0.800 nan 8.150 nan 0.000 0.401 116 K N 1.930 122.327 120.400 -0.006 0.000 2.347 116 K HA 0.563 4.883 4.320 -0.000 0.000 0.262 116 K C -1.207 175.388 176.600 -0.008 0.000 1.052 116 K CA -0.171 56.113 56.287 -0.006 0.000 0.946 116 K CB 0.776 33.273 32.500 -0.006 0.000 1.220 116 K HN 0.474 nan 8.250 nan 0.000 0.450 117 V N 5.469 125.379 119.914 -0.007 0.000 2.498 117 V HA 0.267 4.387 4.120 -0.000 0.000 0.279 117 V C 0.510 176.601 176.094 -0.006 0.000 1.048 117 V CA -0.673 61.623 62.300 -0.007 0.000 0.967 117 V CB 0.630 32.450 31.823 -0.006 0.000 0.988 117 V HN 1.059 nan 8.190 nan 0.000 0.473 118 N N 0.000 118.696 118.700 -0.006 0.000 1.763 118 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 118 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 118 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 118 N HN 0.000 nan 8.380 nan 0.000 0.667