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 2b60_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLR EALLDTGADD TIFEEISLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK VIGTVLVGPT PANIIGRNLM TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.316 177.300 0.027 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.257 120.076 119.800 0.032 0.000 2.230 2 Q HA 0.716 5.056 4.340 -0.000 0.000 0.253 2 Q C -0.979 175.044 176.000 0.038 0.000 0.919 2 Q CA -0.664 55.160 55.803 0.034 0.000 0.908 2 Q CB 0.900 29.662 28.738 0.041 0.000 1.245 2 Q HN 0.354 nan 8.270 nan 0.000 0.437 3 I N 3.501 124.093 120.570 0.036 0.000 2.497 3 I HA 0.221 4.390 4.170 -0.000 0.000 0.284 3 I C 0.118 176.262 176.117 0.045 0.000 1.060 3 I CA -0.784 60.539 61.300 0.040 0.000 1.071 3 I CB 1.918 39.930 38.000 0.020 0.000 1.216 3 I HN 0.722 nan 8.210 nan 0.000 0.442 4 T N 3.243 117.848 114.554 0.085 0.000 2.726 4 T HA 0.427 4.777 4.350 -0.000 0.000 0.294 4 T C 0.512 175.223 174.700 0.018 0.000 1.013 4 T CA -0.458 61.699 62.100 0.096 0.000 0.996 4 T CB 1.224 70.269 68.868 0.293 0.000 1.016 4 T HN 0.480 nan 8.240 nan 0.000 0.529 5 L N -0.191 120.937 121.223 -0.157 0.000 3.017 5 L HA 0.320 4.660 4.340 -0.000 0.000 0.255 5 L C 0.853 177.546 176.870 -0.295 0.000 1.247 5 L CA -0.526 54.184 54.840 -0.215 0.000 1.038 5 L CB -0.251 41.656 42.059 -0.253 0.000 1.380 5 L HN 0.758 nan 8.230 nan 0.000 0.548 6 W N 0.492 121.785 121.300 -0.012 0.000 2.519 6 W HA 0.007 4.667 4.660 -0.000 0.000 0.266 6 W C 1.025 177.536 176.519 -0.013 0.000 1.253 6 W CA 0.222 57.559 57.345 -0.012 0.000 1.274 6 W CB 0.088 29.543 29.460 -0.008 0.000 1.114 6 W HN 0.213 nan 8.180 nan 0.000 0.596 7 Q N -0.191 119.697 119.800 0.146 0.000 2.433 7 Q HA 0.368 4.708 4.340 -0.000 0.000 0.279 7 Q C -0.084 175.931 176.000 0.025 0.000 1.105 7 Q CA -1.185 54.667 55.803 0.083 0.000 0.815 7 Q CB 1.803 30.593 28.738 0.087 0.000 1.403 7 Q HN -0.173 nan 8.270 nan 0.000 0.435 8 R N 2.239 122.745 120.500 0.009 0.000 2.538 8 R HA 0.062 4.402 4.340 -0.000 0.000 0.282 8 R C -1.993 174.301 176.300 -0.009 0.000 1.009 8 R CA -0.943 55.150 56.100 -0.013 0.000 1.063 8 R CB -0.191 30.099 30.300 -0.016 0.000 0.945 8 R HN 0.336 nan 8.270 nan 0.000 0.414 9 P HA 0.074 nan 4.420 nan 0.000 0.244 9 P C -0.527 176.763 177.300 -0.018 0.000 1.769 9 P CA 0.170 63.261 63.100 -0.015 0.000 1.102 9 P CB 0.071 31.756 31.700 -0.025 0.000 1.937 10 L N 3.008 124.226 121.223 -0.009 0.000 2.350 10 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 10 L C 0.873 177.742 176.870 -0.001 0.000 1.099 10 L CA -0.824 54.010 54.840 -0.010 0.000 0.808 10 L CB 1.361 43.417 42.059 -0.004 0.000 1.149 10 L HN 0.122 nan 8.230 nan 0.000 0.442 11 V N -1.048 118.866 119.914 0.001 0.000 2.962 11 V HA 0.579 4.699 4.120 -0.000 0.000 0.313 11 V C -0.180 175.932 176.094 0.030 0.000 1.099 11 V CA -0.613 61.694 62.300 0.012 0.000 0.971 11 V CB 1.787 33.612 31.823 0.003 0.000 1.028 11 V HN 0.658 nan 8.190 nan 0.000 0.430 12 T N 4.811 119.386 114.554 0.036 0.000 2.771 12 T HA 0.717 5.067 4.350 -0.000 0.000 0.291 12 T C -0.221 174.515 174.700 0.059 0.000 0.954 12 T CA 0.143 62.271 62.100 0.047 0.000 1.045 12 T CB 0.703 69.594 68.868 0.038 0.000 0.917 12 T HN 1.074 nan 8.240 nan 0.000 0.484 13 I N 0.300 120.916 120.570 0.077 0.000 2.846 13 I HA 0.791 4.961 4.170 -0.000 0.000 0.307 13 I C -0.768 175.371 176.117 0.037 0.000 1.053 13 I CA -1.084 60.262 61.300 0.077 0.000 1.050 13 I CB 2.025 40.112 38.000 0.146 0.000 1.239 13 I HN 0.404 nan 8.210 nan 0.000 0.439 14 K N 5.682 126.087 120.400 0.008 0.000 2.345 14 K HA 0.755 5.074 4.320 -0.000 0.000 0.255 14 K C -1.862 174.694 176.600 -0.073 0.000 0.934 14 K CA -0.783 55.487 56.287 -0.028 0.000 0.801 14 K CB 1.717 34.208 32.500 -0.015 0.000 1.137 14 K HN 0.890 nan 8.250 nan 0.000 0.424 15 I N 2.512 123.004 120.570 -0.131 0.000 2.680 15 I HA 0.311 4.480 4.170 -0.000 0.000 0.291 15 I C 0.176 176.179 176.117 -0.189 0.000 1.244 15 I CA 0.073 61.257 61.300 -0.192 0.000 1.042 15 I CB 1.799 39.584 38.000 -0.359 0.000 1.277 15 I HN 0.895 nan 8.210 nan 0.000 0.423 16 G N 4.669 113.375 108.800 -0.156 0.000 2.283 16 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.280 16 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.280 16 G C 1.070 175.908 174.900 -0.103 0.000 1.029 16 G CA 0.629 45.646 45.100 -0.139 0.000 0.840 16 G HN 2.168 nan 8.290 nan 0.000 0.505 17 G N -2.166 106.585 108.800 -0.081 0.000 2.168 17 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 17 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 17 G C 0.219 175.084 174.900 -0.058 0.000 0.977 17 G CA 1.331 46.396 45.100 -0.058 0.000 0.659 17 G HN 1.255 nan 8.290 nan 0.000 0.533 18 Q N -0.806 118.947 119.800 -0.079 0.000 2.306 18 Q HA 0.754 5.093 4.340 -0.000 0.000 0.265 18 Q C -0.461 175.504 176.000 -0.059 0.000 1.022 18 Q CA -1.122 54.641 55.803 -0.068 0.000 0.853 18 Q CB 1.921 30.607 28.738 -0.086 0.000 1.327 18 Q HN 0.112 nan 8.270 nan 0.000 0.449 19 L N 1.945 123.151 121.223 -0.028 0.000 2.325 19 L HA 0.566 4.906 4.340 -0.000 0.000 0.279 19 L C -0.156 176.726 176.870 0.018 0.000 1.054 19 L CA 0.008 54.845 54.840 -0.005 0.000 0.804 19 L CB 0.818 42.879 42.059 0.004 0.000 1.200 19 L HN 0.548 nan 8.230 nan 0.000 0.436 20 R N 1.415 121.947 120.500 0.054 0.000 2.716 20 R HA 0.450 4.790 4.340 -0.000 0.000 0.271 20 R C -1.184 175.186 176.300 0.118 0.000 1.028 20 R CA -0.834 55.333 56.100 0.111 0.000 0.883 20 R CB 1.885 32.321 30.300 0.225 0.000 1.250 20 R HN 0.562 nan 8.270 nan 0.000 0.465 21 E N 0.412 120.671 120.200 0.099 0.000 2.195 21 E HA 0.735 5.085 4.350 -0.000 0.000 0.271 21 E C -1.027 175.593 176.600 0.033 0.000 0.923 21 E CA -0.742 55.694 56.400 0.059 0.000 0.790 21 E CB 2.395 32.112 29.700 0.028 0.000 1.155 21 E HN 0.609 nan 8.360 nan 0.000 0.402 22 A N 2.398 125.217 122.820 -0.001 0.000 2.556 22 A HA 0.540 4.859 4.320 -0.000 0.000 0.294 22 A C -1.665 175.871 177.584 -0.079 0.000 1.091 22 A CA -0.696 51.283 52.037 -0.096 0.000 0.704 22 A CB 1.150 20.054 19.000 -0.161 0.000 1.300 22 A HN 0.456 nan 8.150 nan 0.000 0.406 23 L N 1.208 122.364 121.223 -0.112 0.000 2.265 23 L HA 0.426 4.766 4.340 -0.000 0.000 0.288 23 L C -0.415 176.410 176.870 -0.076 0.000 1.058 23 L CA -0.113 54.679 54.840 -0.081 0.000 0.809 23 L CB 0.723 42.731 42.059 -0.085 0.000 1.179 23 L HN 0.597 nan 8.230 nan 0.000 0.429 24 L N 4.813 126.004 121.223 -0.053 0.000 2.515 24 L HA 0.159 4.498 4.340 -0.000 0.000 0.281 24 L C -0.256 176.585 176.870 -0.048 0.000 1.131 24 L CA 0.014 54.827 54.840 -0.046 0.000 0.905 24 L CB 0.054 42.091 42.059 -0.037 0.000 1.246 24 L HN 0.557 nan 8.230 nan 0.000 0.463 25 D N 2.065 122.435 120.400 -0.050 0.000 2.472 25 D HA 0.093 4.732 4.640 -0.000 0.000 0.234 25 D C 1.290 177.568 176.300 -0.036 0.000 1.088 25 D CA -0.396 53.575 54.000 -0.048 0.000 0.882 25 D CB 1.327 42.092 40.800 -0.057 0.000 1.037 25 D HN 0.542 nan 8.370 nan 0.000 0.520 26 T N -0.151 114.382 114.554 -0.034 0.000 3.051 26 T HA 0.013 4.363 4.350 -0.000 0.000 0.269 26 T C 1.577 176.263 174.700 -0.023 0.000 1.127 26 T CA 0.508 62.594 62.100 -0.024 0.000 1.107 26 T CB 0.074 68.928 68.868 -0.023 0.000 0.898 26 T HN 0.309 nan 8.240 nan 0.000 0.517 27 G N 0.384 109.166 108.800 -0.030 0.000 3.371 27 G HA2 0.564 4.524 3.960 -0.000 0.000 0.248 27 G HA3 0.564 4.524 3.960 -0.000 0.000 0.248 27 G C 0.199 175.086 174.900 -0.022 0.000 1.161 27 G CA -0.048 45.036 45.100 -0.026 0.000 0.796 27 G HN 0.797 nan 8.290 nan 0.000 0.539 28 A N 0.091 122.899 122.820 -0.021 0.000 2.343 28 A HA 0.578 4.897 4.320 -0.000 0.000 0.308 28 A C 0.414 177.993 177.584 -0.007 0.000 1.092 28 A CA -0.546 51.481 52.037 -0.017 0.000 0.751 28 A CB 1.269 20.252 19.000 -0.028 0.000 1.203 28 A HN 0.021 nan 8.150 nan 0.000 0.452 29 D N 0.816 121.216 120.400 0.001 0.000 2.149 29 D HA -0.026 4.613 4.640 -0.000 0.000 0.201 29 D C -0.039 176.270 176.300 0.014 0.000 0.972 29 D CA 1.404 55.409 54.000 0.008 0.000 0.835 29 D CB 0.257 41.064 40.800 0.012 0.000 0.966 29 D HN 0.629 nan 8.370 nan 0.000 0.476 30 D N -0.130 120.279 120.400 0.015 0.000 2.442 30 D HA 0.286 4.926 4.640 -0.000 0.000 0.254 30 D C -0.218 176.093 176.300 0.018 0.000 1.069 30 D CA -0.242 53.774 54.000 0.026 0.000 1.017 30 D CB 1.360 42.182 40.800 0.036 0.000 1.172 30 D HN -0.256 nan 8.370 nan 0.000 0.561 31 T N 0.797 115.377 114.554 0.044 0.000 2.771 31 T HA 0.536 4.886 4.350 -0.000 0.000 0.281 31 T C -0.320 174.421 174.700 0.068 0.000 0.982 31 T CA -0.386 61.741 62.100 0.045 0.000 0.978 31 T CB 0.643 69.585 68.868 0.123 0.000 0.930 31 T HN 0.213 nan 8.240 nan 0.000 0.447 32 I N 3.192 123.737 120.570 -0.041 0.000 2.582 32 I HA 0.712 4.882 4.170 -0.000 0.000 0.292 32 I C -1.940 174.072 176.117 -0.176 0.000 1.066 32 I CA -0.987 60.309 61.300 -0.006 0.000 1.053 32 I CB 1.240 39.224 38.000 -0.027 0.000 1.241 32 I HN 0.496 nan 8.210 nan 0.000 0.421 33 F N 4.814 124.755 119.950 -0.016 0.000 2.540 33 F HA 0.493 5.021 4.527 0.001 0.000 0.317 33 F C -0.348 175.432 175.800 -0.033 0.000 1.104 33 F CA -0.557 57.427 58.000 -0.027 0.000 0.913 33 F CB 1.919 40.897 39.000 -0.038 0.000 1.170 33 F HN 0.483 nan 8.300 nan 0.000 0.450 34 E N 1.338 121.610 120.200 0.121 0.000 2.249 34 E HA 0.352 4.701 4.350 -0.000 0.000 0.280 34 E C -0.969 175.678 176.600 0.078 0.000 1.016 34 E CA -0.783 55.655 56.400 0.063 0.000 0.830 34 E CB 0.899 30.608 29.700 0.016 0.000 1.081 34 E HN 0.620 nan 8.360 nan 0.000 0.395 35 E N 1.446 121.668 120.200 0.036 0.000 2.055 35 E HA -0.209 4.140 4.350 -0.000 0.000 0.251 35 E C -0.541 176.063 176.600 0.007 0.000 1.718 35 E CA 0.918 57.325 56.400 0.011 0.000 0.881 35 E CB -1.154 28.548 29.700 0.003 0.000 0.890 35 E HN 0.553 nan 8.360 nan 0.000 0.319 36 I N -1.451 119.100 120.570 -0.031 0.000 2.894 36 I HA 0.565 4.734 4.170 -0.000 0.000 0.302 36 I C -0.231 175.813 176.117 -0.122 0.000 1.188 36 I CA -1.049 60.199 61.300 -0.088 0.000 1.014 36 I CB 2.459 40.358 38.000 -0.168 0.000 1.242 36 I HN 0.132 nan 8.210 nan 0.000 0.430 37 S N 5.611 121.233 115.700 -0.131 0.000 2.448 37 S HA 0.713 5.182 4.470 -0.000 0.000 0.320 37 S C -0.777 173.704 174.600 -0.198 0.000 1.071 37 S CA -0.641 57.482 58.200 -0.129 0.000 1.113 37 S CB 0.533 63.692 63.200 -0.068 0.000 0.972 37 S HN 0.614 nan 8.310 nan 0.000 0.465 38 L N 4.617 125.651 121.223 -0.317 0.000 2.334 38 L HA 0.623 4.963 4.340 -0.000 0.000 0.276 38 L C -1.900 174.830 176.870 -0.233 0.000 1.014 38 L CA -2.283 52.288 54.840 -0.448 0.000 0.815 38 L CB 1.766 43.239 42.059 -0.977 0.000 1.268 38 L HN 0.531 nan 8.230 nan 0.000 0.428 39 P HA 0.382 nan 4.420 nan 0.000 0.274 39 P C 0.021 177.457 177.300 0.227 0.000 1.231 39 P CA 0.211 63.348 63.100 0.062 0.000 0.790 39 P CB 1.383 33.097 31.700 0.024 0.000 0.951 40 G N 0.918 109.869 108.800 0.252 0.000 2.660 40 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.247 40 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.247 40 G C -0.608 174.473 174.900 0.302 0.000 1.328 40 G CA -0.798 44.455 45.100 0.255 0.000 0.884 40 G HN 0.708 nan 8.290 nan 0.000 0.531 41 R N -0.436 120.146 120.500 0.138 0.000 2.649 41 R HA 0.628 4.968 4.340 -0.000 0.000 0.270 41 R C 0.267 176.546 176.300 -0.035 0.000 1.105 41 R CA 0.538 56.611 56.100 -0.044 0.000 1.193 41 R CB 0.587 30.824 30.300 -0.105 0.000 1.120 41 R HN 0.815 nan 8.270 nan 0.000 0.561 42 W N -0.564 120.580 121.300 -0.261 0.000 3.005 42 W HA 0.437 5.097 4.660 0.000 0.000 0.343 42 W C -1.722 174.654 176.519 -0.238 0.000 1.243 42 W CA -0.923 56.163 57.345 -0.432 0.000 1.186 42 W CB 0.686 29.564 29.460 -0.970 0.000 1.453 42 W HN 0.311 nan 8.180 nan 0.000 0.575 43 K N 1.556 122.062 120.400 0.177 0.000 2.376 43 K HA 0.435 4.755 4.320 -0.000 0.000 0.257 43 K C -2.604 174.168 176.600 0.286 0.000 0.939 43 K CA -1.724 54.636 56.287 0.121 0.000 0.809 43 K CB 2.452 34.974 32.500 0.037 0.000 1.121 43 K HN -0.148 nan 8.250 nan 0.000 0.425 44 P HA -0.044 nan 4.420 nan 0.000 0.267 44 P C -1.127 176.265 177.300 0.155 0.000 1.201 44 P CA 0.078 63.356 63.100 0.297 0.000 0.775 44 P CB 0.470 32.315 31.700 0.240 0.000 0.854 45 K N 1.715 122.188 120.400 0.122 0.000 2.587 45 K HA 0.517 4.837 4.320 -0.000 0.000 0.276 45 K C -1.603 175.053 176.600 0.093 0.000 0.956 45 K CA -0.578 55.764 56.287 0.091 0.000 0.857 45 K CB 1.191 33.738 32.500 0.079 0.000 1.431 45 K HN 0.242 nan 8.250 nan 0.000 0.420 46 M N 3.690 123.347 119.600 0.096 0.000 2.456 46 M HA 0.469 4.948 4.480 -0.000 0.000 0.324 46 M C -0.997 175.370 176.300 0.112 0.000 1.124 46 M CA -1.007 54.375 55.300 0.136 0.000 0.959 46 M CB 1.472 34.185 32.600 0.189 0.000 1.692 46 M HN 0.593 nan 8.290 nan 0.000 0.444 47 I N 0.964 121.613 120.570 0.132 0.000 2.509 47 I HA 0.650 4.820 4.170 -0.000 0.000 0.293 47 I C 0.235 176.432 176.117 0.133 0.000 1.020 47 I CA 0.001 61.360 61.300 0.098 0.000 1.088 47 I CB 2.263 40.301 38.000 0.064 0.000 1.267 47 I HN 0.774 nan 8.210 nan 0.000 0.430 48 G N 2.862 111.719 108.800 0.096 0.000 2.441 48 G HA2 0.817 4.776 3.960 -0.000 0.000 0.334 48 G HA3 0.817 4.776 3.960 -0.000 0.000 0.334 48 G C -0.589 174.350 174.900 0.065 0.000 1.161 48 G CA -0.323 44.840 45.100 0.105 0.000 0.935 48 G HN 0.942 nan 8.290 nan 0.000 0.488 49 G N -0.998 107.839 108.800 0.063 0.000 2.489 49 G HA2 0.406 4.366 3.960 -0.000 0.000 0.305 49 G HA3 0.406 4.366 3.960 -0.000 0.000 0.305 49 G C -1.077 173.841 174.900 0.029 0.000 1.311 49 G CA -0.975 44.144 45.100 0.032 0.000 0.813 49 G HN 0.686 nan 8.290 nan 0.000 0.480 50 I N 1.636 122.214 120.570 0.012 0.000 2.587 50 I HA 0.316 4.485 4.170 -0.000 0.000 0.284 50 I C 1.499 177.622 176.117 0.011 0.000 1.134 50 I CA 2.173 63.478 61.300 0.009 0.000 1.410 50 I CB 0.695 38.693 38.000 -0.003 0.000 1.392 50 I HN 1.369 nan 8.210 nan 0.000 0.545 51 G N 3.659 112.470 108.800 0.019 0.000 2.253 51 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.209 51 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.209 51 G C 0.393 175.314 174.900 0.035 0.000 0.997 51 G CA -0.273 44.837 45.100 0.016 0.000 0.640 51 G HN 1.402 nan 8.290 nan 0.000 0.496 52 G N -0.882 107.960 108.800 0.071 0.000 2.270 52 G HA2 0.561 4.521 3.960 -0.000 0.000 0.268 52 G HA3 0.561 4.521 3.960 -0.000 0.000 0.268 52 G C -0.423 174.603 174.900 0.210 0.000 1.312 52 G CA 0.053 45.247 45.100 0.156 0.000 1.050 52 G HN 1.799 nan 8.290 nan 0.000 0.474 53 F N 0.035 119.982 119.950 -0.004 0.000 2.598 53 F HA 0.926 5.451 4.527 -0.003 0.000 0.327 53 F C 0.001 175.799 175.800 -0.003 0.000 1.057 53 F CA -1.704 56.295 58.000 -0.003 0.000 0.957 53 F CB 1.381 40.381 39.000 0.000 0.000 1.278 53 F HN 0.938 nan 8.300 nan 0.000 0.484 54 I N -0.748 119.813 120.570 -0.015 0.000 2.865 54 I HA 0.681 4.850 4.170 -0.000 0.000 0.302 54 I C -1.530 174.596 176.117 0.016 0.000 1.140 54 I CA -1.354 59.873 61.300 -0.122 0.000 1.021 54 I CB 2.438 40.390 38.000 -0.080 0.000 1.233 54 I HN 0.440 nan 8.210 nan 0.000 0.427 55 K N 4.114 124.504 120.400 -0.017 0.000 2.234 55 K HA 0.668 4.988 4.320 -0.000 0.000 0.282 55 K C -0.493 176.107 176.600 0.000 0.000 1.039 55 K CA -0.443 55.867 56.287 0.038 0.000 0.928 55 K CB 1.614 34.137 32.500 0.037 0.000 1.039 55 K HN 0.606 nan 8.250 nan 0.000 0.470 56 V N -0.697 119.223 119.914 0.009 0.000 3.130 56 V HA 0.607 4.726 4.120 -0.000 0.000 0.310 56 V C -0.705 175.342 176.094 -0.078 0.000 1.158 56 V CA -1.324 60.955 62.300 -0.036 0.000 1.029 56 V CB 2.058 33.883 31.823 0.002 0.000 1.057 56 V HN 0.644 nan 8.190 nan 0.000 0.436 57 R N 1.529 121.909 120.500 -0.199 0.000 2.368 57 R HA 0.506 4.845 4.340 -0.000 0.000 0.302 57 R C -0.617 175.622 176.300 -0.102 0.000 1.002 57 R CA -0.459 55.425 56.100 -0.360 0.000 0.929 57 R CB 1.557 31.272 30.300 -0.974 0.000 1.073 57 R HN 0.883 nan 8.270 nan 0.000 0.464 58 Q N 3.370 123.156 119.800 -0.023 0.000 2.372 58 Q HA 0.224 4.564 4.340 -0.000 0.000 0.259 58 Q C -1.550 174.460 176.000 0.016 0.000 0.993 58 Q CA -0.538 55.298 55.803 0.056 0.000 0.854 58 Q CB 0.849 29.635 28.738 0.080 0.000 1.231 58 Q HN 0.525 nan 8.270 nan 0.000 0.462 59 Y N 2.165 122.528 120.300 0.106 0.000 2.341 59 Y HA 0.334 4.883 4.550 -0.001 0.000 0.337 59 Y C -0.049 175.898 175.900 0.077 0.000 1.014 59 Y CA -0.618 57.548 58.100 0.110 0.000 1.111 59 Y CB 1.427 39.932 38.460 0.074 0.000 1.194 59 Y HN 0.566 nan 8.280 nan 0.000 0.462 60 D N 1.546 122.070 120.400 0.207 0.000 2.326 60 D HA 0.212 4.851 4.640 -0.000 0.000 0.251 60 D C -0.370 175.999 176.300 0.116 0.000 1.023 60 D CA -0.526 53.554 54.000 0.134 0.000 0.966 60 D CB 1.344 42.199 40.800 0.091 0.000 1.156 60 D HN 0.575 nan 8.370 nan 0.000 0.494 61 Q N -0.343 119.506 119.800 0.082 0.000 2.468 61 Q HA -0.157 4.183 4.340 -0.000 0.000 0.289 61 Q C -0.696 175.336 176.000 0.053 0.000 1.299 61 Q CA 0.359 56.199 55.803 0.062 0.000 0.838 61 Q CB -0.689 28.082 28.738 0.055 0.000 1.195 61 Q HN 0.342 nan 8.270 nan 0.000 0.456 62 I N 1.056 121.655 120.570 0.049 0.000 2.304 62 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 62 I C -1.976 174.138 176.117 -0.004 0.000 1.018 62 I CA -2.375 58.932 61.300 0.012 0.000 1.260 62 I CB 0.734 38.727 38.000 -0.012 0.000 1.390 62 I HN -0.105 nan 8.210 nan 0.000 0.475 63 P HA 0.316 nan 4.420 nan 0.000 0.271 63 P C -0.449 176.832 177.300 -0.032 0.000 1.226 63 P CA 0.136 63.228 63.100 -0.013 0.000 0.765 63 P CB 0.796 32.487 31.700 -0.015 0.000 0.835 64 I N 1.390 121.953 120.570 -0.012 0.000 2.656 64 I HA 0.324 4.493 4.170 -0.000 0.000 0.292 64 I C -0.934 175.194 176.117 0.018 0.000 1.144 64 I CA -0.874 60.416 61.300 -0.016 0.000 1.038 64 I CB 2.083 40.078 38.000 -0.009 0.000 1.244 64 I HN 0.178 nan 8.210 nan 0.000 0.420 65 E N 8.169 128.379 120.200 0.018 0.000 2.113 65 E HA 0.452 4.802 4.350 -0.000 0.000 0.273 65 E C -1.531 175.109 176.600 0.066 0.000 0.924 65 E CA -0.615 55.813 56.400 0.047 0.000 0.764 65 E CB 1.327 31.046 29.700 0.033 0.000 1.104 65 E HN 0.575 nan 8.360 nan 0.000 0.406 66 I N 4.658 125.282 120.570 0.090 0.000 2.382 66 I HA 0.142 4.312 4.170 -0.000 0.000 0.285 66 I C -0.010 176.147 176.117 0.067 0.000 1.007 66 I CA -0.706 60.634 61.300 0.066 0.000 1.142 66 I CB 1.390 39.411 38.000 0.036 0.000 1.289 66 I HN 0.750 nan 8.210 nan 0.000 0.453 67 C N 5.982 125.324 119.300 0.069 0.000 4.028 67 C HA -0.188 4.271 4.460 -0.000 0.000 0.300 67 C C 1.657 176.800 174.990 0.256 0.000 1.399 67 C CA 0.798 59.877 59.018 0.101 0.000 2.051 67 C CB -2.266 25.488 27.740 0.022 0.000 1.318 67 C HN 1.299 nan 8.230 nan 0.000 0.696 68 G N 0.191 109.100 108.800 0.183 0.000 2.205 68 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 68 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 68 G C -0.252 174.724 174.900 0.127 0.000 0.980 68 G CA 0.790 45.973 45.100 0.138 0.000 0.632 68 G HN 1.062 nan 8.290 nan 0.000 0.533 69 H N 1.132 120.211 119.070 0.015 0.000 2.723 69 H HA 0.542 5.098 4.556 -0.000 0.000 0.294 69 H C 0.433 175.769 175.328 0.014 0.000 1.079 69 H CA -0.115 55.941 56.048 0.015 0.000 1.411 69 H CB 0.807 30.579 29.762 0.018 0.000 1.439 69 H HN 0.256 nan 8.280 nan 0.000 0.474 70 K N 3.372 123.823 120.400 0.085 0.000 2.285 70 K HA 0.391 4.711 4.320 -0.000 0.000 0.286 70 K C -0.311 176.323 176.600 0.057 0.000 1.072 70 K CA -0.497 55.822 56.287 0.054 0.000 0.913 70 K CB 0.796 33.308 32.500 0.020 0.000 1.067 70 K HN 0.442 nan 8.250 nan 0.000 0.479 71 V N 0.391 120.338 119.914 0.055 0.000 3.182 71 V HA 0.646 4.765 4.120 -0.000 0.000 0.308 71 V C -1.019 175.097 176.094 0.037 0.000 1.240 71 V CA -1.153 61.176 62.300 0.049 0.000 1.063 71 V CB 1.867 33.726 31.823 0.060 0.000 1.076 71 V HN 0.733 nan 8.190 nan 0.000 0.446 72 I N 0.181 120.772 120.570 0.036 0.000 2.647 72 I HA 0.936 5.106 4.170 -0.000 0.000 0.295 72 I C 0.028 176.169 176.117 0.040 0.000 1.078 72 I CA 0.177 61.496 61.300 0.032 0.000 1.048 72 I CB 1.851 39.868 38.000 0.028 0.000 1.239 72 I HN 1.318 nan 8.210 nan 0.000 0.421 73 G N 3.352 112.179 108.800 0.045 0.000 2.428 73 G HA2 0.286 4.245 3.960 -0.000 0.000 0.304 73 G HA3 0.286 4.245 3.960 -0.000 0.000 0.304 73 G C -1.443 173.500 174.900 0.070 0.000 1.303 73 G CA -0.538 44.595 45.100 0.055 0.000 0.825 73 G HN 0.450 nan 8.290 nan 0.000 0.484 74 T N 0.351 114.953 114.554 0.079 0.000 2.832 74 T HA 0.518 4.867 4.350 -0.000 0.000 0.296 74 T C -0.208 174.563 174.700 0.120 0.000 0.968 74 T CA 0.043 62.204 62.100 0.102 0.000 1.107 74 T CB 1.210 70.132 68.868 0.089 0.000 0.916 74 T HN 0.549 nan 8.240 nan 0.000 0.517 75 V N 5.064 125.069 119.914 0.152 0.000 2.588 75 V HA 0.457 4.576 4.120 -0.000 0.000 0.304 75 V C -0.271 175.953 176.094 0.216 0.000 1.042 75 V CA -0.898 61.506 62.300 0.172 0.000 0.877 75 V CB 1.779 33.664 31.823 0.102 0.000 0.996 75 V HN 0.718 nan 8.190 nan 0.000 0.425 76 L N 4.674 126.017 121.223 0.199 0.000 2.322 76 L HA 0.748 5.088 4.340 -0.000 0.000 0.279 76 L C -0.740 176.236 176.870 0.176 0.000 1.036 76 L CA -0.828 54.114 54.840 0.169 0.000 0.807 76 L CB 1.952 44.074 42.059 0.105 0.000 1.226 76 L HN 0.350 nan 8.230 nan 0.000 0.433 77 V N 1.442 121.436 119.914 0.133 0.000 2.531 77 V HA 0.938 5.057 4.120 -0.000 0.000 0.301 77 V C 0.197 176.297 176.094 0.009 0.000 1.034 77 V CA -0.340 62.014 62.300 0.089 0.000 0.865 77 V CB 1.414 33.276 31.823 0.066 0.000 0.995 77 V HN 0.984 nan 8.190 nan 0.000 0.424 78 G N 4.436 113.240 108.800 0.008 0.000 2.441 78 G HA2 0.518 4.477 3.960 -0.000 0.000 0.294 78 G HA3 0.518 4.477 3.960 -0.000 0.000 0.294 78 G C -3.250 171.637 174.900 -0.022 0.000 1.393 78 G CA -0.738 44.346 45.100 -0.026 0.000 0.796 78 G HN 0.421 nan 8.290 nan 0.000 0.494 79 P HA 0.181 nan 4.420 nan 0.000 0.252 79 P C -0.157 177.120 177.300 -0.038 0.000 1.694 79 P CA 0.648 63.725 63.100 -0.038 0.000 1.163 79 P CB 0.103 31.772 31.700 -0.052 0.000 1.934 80 T N 2.627 117.161 114.554 -0.032 0.000 2.856 80 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 80 T C -1.985 172.690 174.700 -0.042 0.000 1.008 80 T CA -2.366 59.709 62.100 -0.041 0.000 0.997 80 T CB 1.479 70.317 68.868 -0.051 0.000 0.992 80 T HN -0.068 nan 8.240 nan 0.000 0.454 81 P HA 0.341 nan 4.420 nan 0.000 0.236 81 P C -0.586 176.686 177.300 -0.047 0.000 1.177 81 P CA 0.126 63.202 63.100 -0.039 0.000 0.773 81 P CB 0.345 32.023 31.700 -0.036 0.000 0.878 82 A N -0.529 122.251 122.820 -0.066 0.000 2.547 82 A HA 0.461 4.780 4.320 -0.000 0.000 0.297 82 A C -0.982 176.512 177.584 -0.150 0.000 1.056 82 A CA -0.703 51.281 52.037 -0.088 0.000 0.688 82 A CB 0.827 19.780 19.000 -0.078 0.000 1.282 82 A HN -0.215 nan 8.150 nan 0.000 0.400 83 N N 1.102 119.681 118.700 -0.201 0.000 2.475 83 N HA 0.392 5.132 4.740 -0.000 0.000 0.267 83 N C -0.754 174.502 175.510 -0.424 0.000 1.169 83 N CA 0.579 53.368 53.050 -0.435 0.000 0.947 83 N CB 0.633 38.833 38.487 -0.478 0.000 1.061 83 N HN 0.574 nan 8.380 nan 0.000 0.466 84 I N 2.604 122.881 120.570 -0.488 0.000 2.509 84 I HA 0.334 4.504 4.170 -0.000 0.000 0.293 84 I C -0.295 175.650 176.117 -0.287 0.000 1.020 84 I CA -0.768 60.350 61.300 -0.303 0.000 1.088 84 I CB 2.009 39.902 38.000 -0.179 0.000 1.267 84 I HN 0.156 nan 8.210 nan 0.000 0.430 85 I N 4.841 125.315 120.570 -0.161 0.000 2.328 85 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 85 I C 0.783 176.877 176.117 -0.039 0.000 1.012 85 I CA -0.009 61.252 61.300 -0.065 0.000 1.195 85 I CB 0.722 38.707 38.000 -0.025 0.000 1.350 85 I HN 0.634 nan 8.210 nan 0.000 0.464 86 G N 5.667 114.457 108.800 -0.015 0.000 2.543 86 G HA2 0.304 4.264 3.960 -0.000 0.000 0.290 86 G HA3 0.304 4.264 3.960 -0.000 0.000 0.290 86 G C 0.899 175.800 174.900 0.002 0.000 1.310 86 G CA -0.463 44.633 45.100 -0.008 0.000 1.025 86 G HN 0.586 nan 8.290 nan 0.000 0.502 87 R N 0.127 120.629 120.500 0.003 0.000 2.152 87 R HA -0.122 4.217 4.340 -0.000 0.000 0.232 87 R C 2.349 178.659 176.300 0.015 0.000 1.117 87 R CA 1.293 57.398 56.100 0.007 0.000 0.981 87 R CB -0.138 30.166 30.300 0.006 0.000 0.870 87 R HN 0.710 nan 8.270 nan 0.000 0.451 88 N N 0.757 119.469 118.700 0.021 0.000 2.289 88 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 88 N C 1.293 176.823 175.510 0.033 0.000 1.016 88 N CA 1.353 54.420 53.050 0.029 0.000 0.872 88 N CB 0.009 38.518 38.487 0.037 0.000 0.973 88 N HN 0.166 nan 8.380 nan 0.000 0.433 89 L N 0.035 121.279 121.223 0.034 0.000 2.537 89 L HA 0.334 4.673 4.340 -0.000 0.000 0.224 89 L C 2.538 179.421 176.870 0.023 0.000 1.065 89 L CA 0.309 55.172 54.840 0.037 0.000 0.860 89 L CB -0.399 41.692 42.059 0.054 0.000 1.086 89 L HN 0.002 nan 8.230 nan 0.000 0.482 90 M N -0.464 119.143 119.600 0.012 0.000 2.213 90 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 90 M C 2.059 178.361 176.300 0.002 0.000 1.062 90 M CA 2.088 57.387 55.300 -0.002 0.000 1.105 90 M CB -0.555 32.040 32.600 -0.008 0.000 1.385 90 M HN 0.437 nan 8.290 nan 0.000 0.417 91 T N -2.184 112.377 114.554 0.011 0.000 2.904 91 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 91 T C 1.690 176.402 174.700 0.021 0.000 1.059 91 T CA 0.671 62.780 62.100 0.015 0.000 1.137 91 T CB -0.269 68.609 68.868 0.018 0.000 0.879 91 T HN 0.297 nan 8.240 nan 0.000 0.467 92 Q N 1.444 121.260 119.800 0.026 0.000 2.226 92 Q HA 0.067 4.407 4.340 -0.000 0.000 0.204 92 Q C 2.309 178.338 176.000 0.048 0.000 0.975 92 Q CA 1.062 56.887 55.803 0.037 0.000 0.866 92 Q CB -0.456 28.306 28.738 0.041 0.000 0.915 92 Q HN 0.885 nan 8.270 nan 0.000 0.440 93 I N -4.482 116.107 120.570 0.031 0.000 3.928 93 I HA 0.404 4.573 4.170 -0.000 0.000 0.335 93 I C 0.765 176.899 176.117 0.029 0.000 1.325 93 I CA 0.406 61.729 61.300 0.038 0.000 1.107 93 I CB -0.046 37.905 38.000 -0.080 0.000 1.014 93 I HN 0.098 nan 8.210 nan 0.000 0.400 94 G N 1.783 110.598 108.800 0.025 0.000 2.198 94 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.260 94 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.260 94 G C 0.255 175.160 174.900 0.008 0.000 1.025 94 G CA 0.179 45.293 45.100 0.023 0.000 0.769 94 G HN 0.635 nan 8.290 nan 0.000 0.507 95 C N 2.038 121.333 119.300 -0.007 0.000 2.576 95 C HA 0.759 5.219 4.460 -0.000 0.000 0.401 95 C C 1.222 176.213 174.990 0.001 0.000 1.314 95 C CA 0.727 59.737 59.018 -0.013 0.000 1.855 95 C CB -0.595 27.127 27.740 -0.030 0.000 2.537 95 C HN 1.083 nan 8.230 nan 0.000 0.578 96 T N 4.859 119.417 114.554 0.007 0.000 2.916 96 T HA 0.615 4.964 4.350 -0.000 0.000 0.292 96 T C -0.771 173.946 174.700 0.029 0.000 1.064 96 T CA -0.832 61.279 62.100 0.018 0.000 1.011 96 T CB 1.057 69.935 68.868 0.018 0.000 1.152 96 T HN 0.639 nan 8.240 nan 0.000 0.510 97 L N 1.677 122.930 121.223 0.050 0.000 2.322 97 L HA 0.620 4.960 4.340 -0.000 0.000 0.279 97 L C -0.567 176.378 176.870 0.125 0.000 1.036 97 L CA -0.851 54.040 54.840 0.086 0.000 0.807 97 L CB 1.377 43.500 42.059 0.107 0.000 1.226 97 L HN 0.770 nan 8.230 nan 0.000 0.433 98 N N 2.594 121.393 118.700 0.165 0.000 2.264 98 N HA 0.766 5.506 4.740 -0.000 0.000 0.288 98 N C -1.260 174.426 175.510 0.294 0.000 1.094 98 N CA -0.448 52.688 53.050 0.144 0.000 0.817 98 N CB 2.251 40.774 38.487 0.061 0.000 1.604 98 N HN 0.427 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.945 119.950 -0.008 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574