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 1d4s_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PFNVIGRNLL 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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.721 31.700 0.036 0.000 0.726 2 Q N 1.230 121.045 119.800 0.026 0.000 2.347 2 Q HA 0.664 5.013 4.340 0.015 0.000 0.262 2 Q C -1.156 174.862 176.000 0.029 0.000 0.980 2 Q CA -0.542 55.277 55.803 0.026 0.000 0.867 2 Q CB 0.770 29.527 28.738 0.033 0.000 1.242 2 Q HN 0.401 nan 8.270 nan 0.000 0.453 3 I N 3.948 124.530 120.570 0.020 0.000 2.378 3 I HA 0.345 4.524 4.170 0.015 0.000 0.291 3 I C 0.404 176.534 176.117 0.021 0.000 0.992 3 I CA -0.866 60.447 61.300 0.021 0.000 1.154 3 I CB 1.818 39.819 38.000 0.003 0.000 1.315 3 I HN 0.731 nan 8.210 nan 0.000 0.448 4 T N 3.246 117.831 114.554 0.051 0.000 2.862 4 T HA 0.589 4.948 4.350 0.015 0.000 0.276 4 T C 0.259 174.939 174.700 -0.035 0.000 0.974 4 T CA -0.687 61.438 62.100 0.041 0.000 0.966 4 T CB 1.429 70.419 68.868 0.204 0.000 1.072 4 T HN 0.482 nan 8.240 nan 0.000 0.538 5 L N -0.696 120.398 121.223 -0.215 0.000 3.202 5 L HA 0.373 4.722 4.340 0.015 0.000 0.278 5 L C 0.608 177.311 176.870 -0.277 0.000 1.268 5 L CA -0.567 54.130 54.840 -0.237 0.000 1.034 5 L CB -0.175 41.727 42.059 -0.261 0.000 1.407 5 L HN 0.724 nan 8.230 nan 0.000 0.581 6 W N 0.259 121.541 121.300 -0.030 0.000 2.800 6 W HA 0.093 4.763 4.660 0.015 0.000 0.249 6 W C 1.130 177.629 176.519 -0.033 0.000 1.294 6 W CA 0.076 57.403 57.345 -0.030 0.000 1.402 6 W CB 0.161 29.608 29.460 -0.023 0.000 1.126 6 W HN 0.189 nan 8.180 nan 0.000 0.652 7 Q N 0.095 119.977 119.800 0.137 0.000 2.445 7 Q HA 0.379 4.728 4.340 0.015 0.000 0.281 7 Q C 0.131 176.126 176.000 -0.009 0.000 1.101 7 Q CA -1.143 54.697 55.803 0.063 0.000 0.833 7 Q CB 1.792 30.573 28.738 0.072 0.000 1.416 7 Q HN -0.150 nan 8.270 nan 0.000 0.451 8 R N 1.269 121.744 120.500 -0.042 0.000 2.590 8 R HA 0.160 4.509 4.340 0.015 0.000 0.274 8 R C -2.074 174.180 176.300 -0.076 0.000 1.061 8 R CA -1.411 54.631 56.100 -0.097 0.000 1.081 8 R CB -0.312 29.888 30.300 -0.166 0.000 0.984 8 R HN 0.258 nan 8.270 nan 0.000 0.448 9 P HA 0.125 nan 4.420 nan 0.000 0.230 9 P C -0.370 176.899 177.300 -0.052 0.000 1.791 9 P CA 0.140 63.207 63.100 -0.056 0.000 1.020 9 P CB -0.031 31.634 31.700 -0.060 0.000 1.977 10 L N 1.663 122.862 121.223 -0.040 0.000 2.380 10 L HA 0.372 4.721 4.340 0.015 0.000 0.273 10 L C 0.819 177.704 176.870 0.024 0.000 1.138 10 L CA -0.461 54.377 54.840 -0.003 0.000 0.832 10 L CB 0.938 43.010 42.059 0.021 0.000 1.124 10 L HN 0.064 nan 8.230 nan 0.000 0.454 11 V N -0.352 119.587 119.914 0.043 0.000 3.102 11 V HA 0.570 4.699 4.120 0.015 0.000 0.312 11 V C -0.191 175.934 176.094 0.052 0.000 1.135 11 V CA -0.672 61.651 62.300 0.039 0.000 1.022 11 V CB 1.933 33.771 31.823 0.025 0.000 1.056 11 V HN 0.625 nan 8.190 nan 0.000 0.436 12 T N 3.992 118.572 114.554 0.043 0.000 2.767 12 T HA 0.684 5.043 4.350 0.015 0.000 0.288 12 T C -0.080 174.640 174.700 0.034 0.000 0.963 12 T CA -0.045 62.078 62.100 0.039 0.000 1.019 12 T CB 0.442 69.329 68.868 0.032 0.000 0.923 12 T HN 0.855 nan 8.240 nan 0.000 0.468 13 I N 0.475 121.062 120.570 0.028 0.000 2.562 13 I HA 0.712 4.891 4.170 0.015 0.000 0.301 13 I C -0.287 175.837 176.117 0.012 0.000 1.003 13 I CA -1.242 60.071 61.300 0.022 0.000 1.127 13 I CB 1.637 39.648 38.000 0.018 0.000 1.304 13 I HN 0.311 nan 8.210 nan 0.000 0.446 14 K N 6.221 126.628 120.400 0.012 0.000 2.281 14 K HA 0.600 4.929 4.320 0.015 0.000 0.272 14 K C -1.440 175.157 176.600 -0.004 0.000 1.048 14 K CA -0.458 55.831 56.287 0.003 0.000 0.898 14 K CB 1.077 33.581 32.500 0.007 0.000 1.128 14 K HN 0.808 nan 8.250 nan 0.000 0.460 15 I N 3.839 124.399 120.570 -0.016 0.000 2.468 15 I HA 0.358 4.537 4.170 0.015 0.000 0.285 15 I C 0.081 176.176 176.117 -0.036 0.000 1.039 15 I CA -0.097 61.187 61.300 -0.027 0.000 1.074 15 I CB 1.317 39.295 38.000 -0.037 0.000 1.228 15 I HN 0.899 nan 8.210 nan 0.000 0.436 16 G N 5.073 113.853 108.800 -0.033 0.000 2.350 16 G HA2 -0.176 3.793 3.960 0.015 0.000 0.298 16 G HA3 -0.176 3.793 3.960 0.015 0.000 0.298 16 G C 1.010 175.895 174.900 -0.025 0.000 1.037 16 G CA 0.475 45.555 45.100 -0.033 0.000 1.074 16 G HN 1.797 nan 8.290 nan 0.000 0.511 17 G N -1.485 107.304 108.800 -0.017 0.000 2.270 17 G HA2 -0.364 3.606 3.960 0.015 0.000 0.268 17 G HA3 -0.364 3.606 3.960 0.015 0.000 0.268 17 G C 0.519 175.410 174.900 -0.015 0.000 0.982 17 G CA 1.421 46.513 45.100 -0.013 0.000 0.628 17 G HN 1.128 nan 8.290 nan 0.000 0.544 18 Q N -0.226 119.561 119.800 -0.021 0.000 2.243 18 Q HA 0.646 4.995 4.340 0.015 0.000 0.252 18 Q C 0.344 176.333 176.000 -0.018 0.000 0.909 18 Q CA -0.588 55.201 55.803 -0.022 0.000 0.922 18 Q CB 0.932 29.651 28.738 -0.032 0.000 1.215 18 Q HN 0.391 nan 8.270 nan 0.000 0.427 19 L N 2.933 124.148 121.223 -0.014 0.000 2.350 19 L HA 0.424 4.773 4.340 0.015 0.000 0.275 19 L C -0.181 176.681 176.870 -0.014 0.000 1.099 19 L CA 0.011 54.846 54.840 -0.008 0.000 0.808 19 L CB 0.939 42.997 42.059 -0.002 0.000 1.149 19 L HN 0.490 nan 8.230 nan 0.000 0.442 20 K N 1.441 121.836 120.400 -0.009 0.000 2.480 20 K HA 0.390 4.719 4.320 0.015 0.000 0.258 20 K C -1.259 175.347 176.600 0.010 0.000 0.990 20 K CA -0.788 55.489 56.287 -0.017 0.000 0.857 20 K CB 2.330 34.809 32.500 -0.035 0.000 1.384 20 K HN 0.410 nan 8.250 nan 0.000 0.446 21 E N 0.869 121.076 120.200 0.012 0.000 2.146 21 E HA 0.518 4.877 4.350 0.015 0.000 0.282 21 E C -1.354 175.342 176.600 0.160 0.000 0.989 21 E CA -0.490 55.963 56.400 0.089 0.000 0.799 21 E CB 1.485 31.258 29.700 0.123 0.000 1.088 21 E HN 0.571 nan 8.360 nan 0.000 0.397 22 A N 3.544 126.473 122.820 0.181 0.000 2.387 22 A HA 0.659 4.988 4.320 0.015 0.000 0.298 22 A C -1.591 176.103 177.584 0.183 0.000 1.165 22 A CA -0.701 51.469 52.037 0.221 0.000 0.814 22 A CB 1.165 20.232 19.000 0.111 0.000 1.357 22 A HN 0.505 nan 8.150 nan 0.000 0.443 23 L N 0.406 121.703 121.223 0.125 0.000 2.322 23 L HA 0.540 4.889 4.340 0.015 0.000 0.281 23 L C -0.883 175.977 176.870 -0.016 0.000 1.014 23 L CA -0.339 54.485 54.840 -0.026 0.000 0.815 23 L CB 1.352 43.335 42.059 -0.127 0.000 1.247 23 L HN 0.599 nan 8.230 nan 0.000 0.421 24 L N 4.462 125.664 121.223 -0.036 0.000 2.315 24 L HA 0.331 4.680 4.340 0.015 0.000 0.283 24 L C -0.649 176.195 176.870 -0.043 0.000 1.089 24 L CA -0.149 54.672 54.840 -0.032 0.000 0.833 24 L CB 0.726 42.763 42.059 -0.036 0.000 1.170 24 L HN 0.569 nan 8.230 nan 0.000 0.442 25 D N 2.086 122.466 120.400 -0.033 0.000 2.473 25 D HA 0.124 4.773 4.640 0.015 0.000 0.253 25 D C 0.994 177.277 176.300 -0.029 0.000 1.233 25 D CA -0.404 53.573 54.000 -0.038 0.000 0.908 25 D CB 1.663 42.441 40.800 -0.037 0.000 1.170 25 D HN 0.566 nan 8.370 nan 0.000 0.558 26 T N 0.046 114.582 114.554 -0.030 0.000 3.072 26 T HA 0.071 4.430 4.350 0.015 0.000 0.266 26 T C 1.740 176.428 174.700 -0.019 0.000 1.127 26 T CA 0.643 62.730 62.100 -0.020 0.000 1.107 26 T CB 0.138 68.997 68.868 -0.015 0.000 0.910 26 T HN 0.333 nan 8.240 nan 0.000 0.513 27 G N 1.058 109.842 108.800 -0.027 0.000 2.551 27 G HA2 0.431 4.400 3.960 0.015 0.000 0.216 27 G HA3 0.431 4.400 3.960 0.015 0.000 0.216 27 G C 0.595 175.479 174.900 -0.026 0.000 1.137 27 G CA 0.105 45.188 45.100 -0.028 0.000 0.798 27 G HN 0.803 nan 8.290 nan 0.000 0.536 28 A N 0.549 123.355 122.820 -0.023 0.000 2.309 28 A HA 0.524 4.853 4.320 0.015 0.000 0.298 28 A C 0.678 178.256 177.584 -0.010 0.000 1.165 28 A CA -0.367 51.658 52.037 -0.019 0.000 0.821 28 A CB 0.770 19.760 19.000 -0.016 0.000 1.102 28 A HN 0.088 nan 8.150 nan 0.000 0.500 29 D N 0.601 120.997 120.400 -0.007 0.000 2.213 29 D HA 0.011 4.660 4.640 0.015 0.000 0.205 29 D C -0.124 176.181 176.300 0.008 0.000 0.961 29 D CA 1.163 55.164 54.000 0.002 0.000 0.853 29 D CB 0.155 40.959 40.800 0.006 0.000 0.967 29 D HN 0.637 nan 8.370 nan 0.000 0.496 30 D N 0.102 120.507 120.400 0.009 0.000 2.374 30 D HA 0.233 4.882 4.640 0.015 0.000 0.239 30 D C -0.278 176.031 176.300 0.016 0.000 0.991 30 D CA -0.357 53.654 54.000 0.018 0.000 0.960 30 D CB 1.463 42.278 40.800 0.026 0.000 1.284 30 D HN -0.277 nan 8.370 nan 0.000 0.512 31 T N 0.673 115.241 114.554 0.024 0.000 2.749 31 T HA 0.350 4.709 4.350 0.015 0.000 0.295 31 T C -0.031 174.685 174.700 0.026 0.000 0.936 31 T CA -0.406 61.708 62.100 0.023 0.000 1.060 31 T CB 0.605 69.487 68.868 0.024 0.000 0.904 31 T HN 0.054 nan 8.240 nan 0.000 0.500 32 V N 6.156 126.084 119.914 0.023 0.000 2.407 32 V HA 0.475 4.604 4.120 0.015 0.000 0.291 32 V C -0.111 175.992 176.094 0.015 0.000 1.018 32 V CA -0.795 61.517 62.300 0.019 0.000 0.842 32 V CB 1.138 32.970 31.823 0.014 0.000 0.996 32 V HN 0.728 nan 8.190 nan 0.000 0.426 33 L N 2.888 124.110 121.223 -0.003 0.000 2.313 33 L HA 0.621 4.970 4.340 0.015 0.000 0.268 33 L C 0.384 177.227 176.870 -0.045 0.000 1.010 33 L CA -0.922 53.903 54.840 -0.024 0.000 0.814 33 L CB 1.776 43.809 42.059 -0.043 0.000 1.304 33 L HN 0.524 nan 8.230 nan 0.000 0.441 34 E N 0.237 120.394 120.200 -0.071 0.000 2.408 34 E HA 0.015 4.374 4.350 0.015 0.000 0.259 34 E C -0.481 176.068 176.600 -0.084 0.000 1.110 34 E CA -0.304 56.046 56.400 -0.083 0.000 0.929 34 E CB 0.467 30.097 29.700 -0.116 0.000 0.971 34 E HN 0.357 nan 8.360 nan 0.000 0.438 35 E N 2.769 122.921 120.200 -0.080 0.000 2.694 35 E HA -0.051 4.308 4.350 0.015 0.000 0.250 35 E C -0.824 175.720 176.600 -0.092 0.000 0.963 35 E CA 0.829 57.178 56.400 -0.085 0.000 0.949 35 E CB -0.093 29.563 29.700 -0.073 0.000 0.911 35 E HN 0.442 nan 8.360 nan 0.000 0.500 36 M N 1.877 121.411 119.600 -0.110 0.000 2.643 36 M HA 0.385 4.874 4.480 0.015 0.000 0.276 36 M C -0.899 175.315 176.300 -0.143 0.000 1.200 36 M CA -0.908 54.322 55.300 -0.116 0.000 0.863 36 M CB 1.617 34.144 32.600 -0.121 0.000 1.711 36 M HN 0.252 nan 8.290 nan 0.000 0.492 37 S N 1.127 116.759 115.700 -0.113 0.000 2.601 37 S HA 0.861 5.340 4.470 0.015 0.000 0.271 37 S C -0.808 173.685 174.600 -0.179 0.000 1.305 37 S CA -0.389 57.749 58.200 -0.104 0.000 1.022 37 S CB 0.549 63.725 63.200 -0.040 0.000 0.940 37 S HN 0.639 nan 8.310 nan 0.000 0.525 38 L N 2.524 123.635 121.223 -0.186 0.000 2.720 38 L HA 0.523 4.872 4.340 0.015 0.000 0.261 38 L C -2.261 174.599 176.870 -0.017 0.000 1.046 38 L CA -1.860 52.830 54.840 -0.250 0.000 0.886 38 L CB 2.407 44.021 42.059 -0.741 0.000 1.493 38 L HN 0.562 nan 8.230 nan 0.000 0.407 39 P HA 0.391 nan 4.420 nan 0.000 0.274 39 P C -0.028 177.427 177.300 0.258 0.000 1.231 39 P CA 0.367 63.540 63.100 0.122 0.000 0.790 39 P CB 1.165 32.909 31.700 0.074 0.000 0.951 40 G N 1.595 110.524 108.800 0.216 0.000 2.741 40 G HA2 -0.175 3.794 3.960 0.015 0.000 0.222 40 G HA3 -0.175 3.794 3.960 0.015 0.000 0.222 40 G C -0.646 174.379 174.900 0.209 0.000 1.364 40 G CA -0.734 44.480 45.100 0.191 0.000 0.866 40 G HN 0.748 nan 8.290 nan 0.000 0.555 41 R N -0.184 120.365 120.500 0.081 0.000 2.500 41 R HA 0.522 4.871 4.340 0.015 0.000 0.275 41 R C 0.329 176.568 176.300 -0.103 0.000 1.051 41 R CA 0.111 56.180 56.100 -0.051 0.000 1.088 41 R CB 0.814 31.043 30.300 -0.119 0.000 1.063 41 R HN 0.698 nan 8.270 nan 0.000 0.511 42 W N 1.047 122.158 121.300 -0.315 0.000 2.781 42 W HA 0.489 5.152 4.660 0.005 0.000 0.345 42 W C -1.114 175.248 176.519 -0.261 0.000 1.085 42 W CA -1.157 55.887 57.345 -0.503 0.000 1.198 42 W CB 0.505 29.381 29.460 -0.974 0.000 1.423 42 W HN 0.408 nan 8.180 nan 0.000 0.532 43 K N 2.554 122.961 120.400 0.010 0.000 2.118 43 K HA 0.545 4.874 4.320 0.015 0.000 0.254 43 K C -2.476 174.254 176.600 0.217 0.000 0.961 43 K CA -1.767 54.514 56.287 -0.009 0.000 0.876 43 K CB 1.580 34.068 32.500 -0.020 0.000 1.077 43 K HN 0.086 nan 8.250 nan 0.000 0.440 44 P HA 0.187 nan 4.420 nan 0.000 0.282 44 P C -1.375 176.011 177.300 0.144 0.000 1.249 44 P CA -0.461 62.791 63.100 0.253 0.000 0.806 44 P CB 1.121 32.931 31.700 0.183 0.000 0.984 45 K N 2.089 122.570 120.400 0.135 0.000 2.542 45 K HA 0.503 4.833 4.320 0.015 0.000 0.259 45 K C -1.204 175.461 176.600 0.108 0.000 0.932 45 K CA -0.643 55.706 56.287 0.104 0.000 0.820 45 K CB 1.646 34.202 32.500 0.094 0.000 1.345 45 K HN 0.291 nan 8.250 nan 0.000 0.432 46 M N 5.466 125.139 119.600 0.122 0.000 2.268 46 M HA 0.419 4.908 4.480 0.015 0.000 0.344 46 M C -0.698 175.734 176.300 0.221 0.000 1.106 46 M CA -0.861 54.545 55.300 0.177 0.000 1.010 46 M CB 1.030 33.739 32.600 0.182 0.000 1.649 46 M HN 0.684 nan 8.290 nan 0.000 0.443 47 I N 0.309 120.985 120.570 0.177 0.000 2.509 47 I HA 0.833 5.012 4.170 0.015 0.000 0.293 47 I C 0.122 176.113 176.117 -0.209 0.000 1.020 47 I CA -0.702 60.625 61.300 0.044 0.000 1.088 47 I CB 1.983 39.985 38.000 0.003 0.000 1.267 47 I HN 0.630 nan 8.210 nan 0.000 0.430 48 G N 3.142 111.608 108.800 -0.555 0.000 2.348 48 G HA2 0.673 4.642 3.960 0.015 0.000 0.312 48 G HA3 0.673 4.642 3.960 0.015 0.000 0.312 48 G C -0.299 174.289 174.900 -0.521 0.000 1.126 48 G CA -0.422 43.956 45.100 -1.203 0.000 0.865 48 G HN 1.036 nan 8.290 nan 0.000 0.474 49 G N 0.340 108.899 108.800 -0.401 0.000 3.175 49 G HA2 0.434 4.403 3.960 0.015 0.000 0.255 49 G HA3 0.434 4.403 3.960 0.015 0.000 0.255 49 G C 0.596 175.398 174.900 -0.164 0.000 1.352 49 G CA -0.572 44.405 45.100 -0.206 0.000 1.037 49 G HN 0.386 nan 8.290 nan 0.000 0.556 50 I N 0.790 121.301 120.570 -0.098 0.000 2.286 50 I HA 0.040 4.219 4.170 0.015 0.000 0.248 50 I C 2.472 178.557 176.117 -0.053 0.000 1.115 50 I CA 1.590 62.850 61.300 -0.068 0.000 1.392 50 I CB -0.338 37.633 38.000 -0.048 0.000 1.065 50 I HN 0.476 nan 8.210 nan 0.000 0.418 51 G N -0.723 108.047 108.800 -0.049 0.000 3.609 51 G HA2 0.537 4.506 3.960 0.015 0.000 0.280 51 G HA3 0.537 4.506 3.960 0.015 0.000 0.280 51 G C 0.481 175.373 174.900 -0.013 0.000 1.155 51 G CA 0.367 45.453 45.100 -0.024 0.000 0.876 51 G HN 0.709 nan 8.290 nan 0.000 0.535 52 G N -0.787 107.988 108.800 -0.041 0.000 2.354 52 G HA2 0.143 4.112 3.960 0.015 0.000 0.582 52 G HA3 0.143 4.112 3.960 0.015 0.000 0.582 52 G C -1.003 173.852 174.900 -0.075 0.000 1.316 52 G CA -1.229 43.886 45.100 0.025 0.000 0.995 52 G HN 0.131 nan 8.290 nan 0.000 0.573 53 F N 0.200 120.156 119.950 0.008 0.000 2.403 53 F HA 0.812 5.346 4.527 0.012 0.000 0.326 53 F C 1.164 176.970 175.800 0.010 0.000 1.081 53 F CA 0.011 58.017 58.000 0.010 0.000 1.041 53 F CB 1.716 40.723 39.000 0.011 0.000 1.234 53 F HN 0.616 nan 8.300 nan 0.000 0.503 54 I N -0.924 119.743 120.570 0.162 0.000 2.752 54 I HA 0.512 4.691 4.170 0.015 0.000 0.295 54 I C -1.498 174.681 176.117 0.103 0.000 1.219 54 I CA -1.118 60.242 61.300 0.100 0.000 1.030 54 I CB 2.234 40.258 38.000 0.041 0.000 1.259 54 I HN 0.421 nan 8.210 nan 0.000 0.423 55 K N 3.892 124.340 120.400 0.081 0.000 2.154 55 K HA 0.704 5.033 4.320 0.015 0.000 0.264 55 K C -0.435 176.189 176.600 0.040 0.000 1.008 55 K CA -0.531 55.801 56.287 0.075 0.000 0.937 55 K CB 1.872 34.413 32.500 0.068 0.000 1.002 55 K HN 0.581 nan 8.250 nan 0.000 0.469 56 V N -1.226 118.713 119.914 0.042 0.000 3.182 56 V HA 0.555 4.684 4.120 0.015 0.000 0.308 56 V C -1.051 175.025 176.094 -0.030 0.000 1.240 56 V CA -1.361 60.938 62.300 -0.003 0.000 1.063 56 V CB 1.907 33.742 31.823 0.020 0.000 1.076 56 V HN 0.655 nan 8.190 nan 0.000 0.446 57 R N 1.395 121.829 120.500 -0.110 0.000 2.246 57 R HA 0.444 4.793 4.340 0.015 0.000 0.332 57 R C -0.624 175.695 176.300 0.032 0.000 0.974 57 R CA -0.380 55.598 56.100 -0.203 0.000 0.837 57 R CB 1.727 31.588 30.300 -0.731 0.000 1.145 57 R HN 0.892 nan 8.270 nan 0.000 0.467 58 Q N 3.162 123.020 119.800 0.096 0.000 2.296 58 Q HA 0.127 4.476 4.340 0.015 0.000 0.262 58 Q C -1.366 174.648 176.000 0.023 0.000 0.981 58 Q CA 0.038 55.904 55.803 0.106 0.000 0.905 58 Q CB 0.569 29.366 28.738 0.098 0.000 1.186 58 Q HN 0.464 nan 8.270 nan 0.000 0.399 59 Y N 2.743 123.107 120.300 0.107 0.000 2.331 59 Y HA 0.306 4.863 4.550 0.012 0.000 0.334 59 Y C -0.514 175.428 175.900 0.070 0.000 0.960 59 Y CA -0.995 57.168 58.100 0.105 0.000 1.130 59 Y CB 1.653 40.160 38.460 0.078 0.000 1.164 59 Y HN 0.627 nan 8.280 nan 0.000 0.458 60 D N 1.944 122.459 120.400 0.192 0.000 2.277 60 D HA 0.173 4.822 4.640 0.015 0.000 0.250 60 D C -0.143 176.226 176.300 0.114 0.000 1.032 60 D CA -0.386 53.688 54.000 0.124 0.000 0.947 60 D CB 1.188 42.035 40.800 0.080 0.000 1.159 60 D HN 0.585 nan 8.370 nan 0.000 0.460 61 Q N -0.246 119.603 119.800 0.081 0.000 2.434 61 Q HA -0.173 4.176 4.340 0.015 0.000 0.299 61 Q C -0.580 175.458 176.000 0.063 0.000 1.286 61 Q CA 0.280 56.121 55.803 0.063 0.000 0.872 61 Q CB -0.588 28.182 28.738 0.054 0.000 1.193 61 Q HN 0.364 nan 8.270 nan 0.000 0.466 62 I N 0.899 121.508 120.570 0.064 0.000 2.428 62 I HA 0.162 4.341 4.170 0.015 0.000 0.289 62 I C 0.656 176.789 176.117 0.026 0.000 1.019 62 I CA -0.307 61.019 61.300 0.043 0.000 1.351 62 I CB 0.992 39.011 38.000 0.032 0.000 1.412 62 I HN 0.232 nan 8.210 nan 0.000 0.513 63 L N 7.340 128.572 121.223 0.016 0.000 2.278 63 L HA 0.431 4.780 4.340 0.015 0.000 0.287 63 L C -0.459 176.416 176.870 0.007 0.000 1.072 63 L CA -0.098 54.750 54.840 0.014 0.000 0.819 63 L CB 0.719 42.785 42.059 0.013 0.000 1.176 63 L HN 0.525 nan 8.230 nan 0.000 0.435 64 I N 4.172 124.750 120.570 0.014 0.000 2.498 64 I HA 0.323 4.502 4.170 0.015 0.000 0.290 64 I C -0.789 175.343 176.117 0.025 0.000 1.032 64 I CA -0.334 60.974 61.300 0.013 0.000 1.073 64 I CB 1.915 39.922 38.000 0.011 0.000 1.251 64 I HN 0.609 nan 8.210 nan 0.000 0.426 65 E N 7.409 127.623 120.200 0.025 0.000 2.109 65 E HA 0.509 4.869 4.350 0.015 0.000 0.278 65 E C -1.510 175.119 176.600 0.048 0.000 0.954 65 E CA -0.472 55.952 56.400 0.040 0.000 0.779 65 E CB 1.001 30.718 29.700 0.029 0.000 1.093 65 E HN 0.570 nan 8.360 nan 0.000 0.401 66 I N 4.921 125.533 120.570 0.071 0.000 2.382 66 I HA 0.191 4.370 4.170 0.015 0.000 0.285 66 I C -0.252 175.930 176.117 0.108 0.000 1.007 66 I CA -0.508 60.828 61.300 0.061 0.000 1.142 66 I CB 1.343 39.359 38.000 0.027 0.000 1.289 66 I HN 0.747 nan 8.210 nan 0.000 0.453 67 C N 5.745 125.103 119.300 0.096 0.000 4.114 67 C HA -0.153 4.316 4.460 0.015 0.000 0.300 67 C C 1.696 176.817 174.990 0.219 0.000 1.423 67 C CA 0.855 59.952 59.018 0.132 0.000 2.034 67 C CB -2.489 25.317 27.740 0.109 0.000 1.299 67 C HN 1.307 nan 8.230 nan 0.000 0.727 68 G N -1.422 107.456 108.800 0.130 0.000 2.284 68 G HA2 -0.243 3.727 3.960 0.015 0.000 0.247 68 G HA3 -0.243 3.727 3.960 0.015 0.000 0.247 68 G C -0.043 174.858 174.900 0.002 0.000 1.012 68 G CA 0.485 45.613 45.100 0.047 0.000 0.618 68 G HN 0.858 nan 8.290 nan 0.000 0.521 69 H N 1.181 120.255 119.070 0.007 0.000 2.646 69 H HA 0.389 4.954 4.556 0.015 0.000 0.325 69 H C 0.161 175.493 175.328 0.007 0.000 1.075 69 H CA 0.018 56.070 56.048 0.007 0.000 1.421 69 H CB 0.964 30.731 29.762 0.008 0.000 1.461 69 H HN 0.158 nan 8.280 nan 0.000 0.525 70 K N 1.964 122.416 120.400 0.086 0.000 2.258 70 K HA 0.476 4.805 4.320 0.015 0.000 0.284 70 K C -0.587 176.050 176.600 0.062 0.000 1.051 70 K CA -0.419 55.902 56.287 0.057 0.000 0.923 70 K CB 1.088 33.604 32.500 0.027 0.000 1.046 70 K HN 0.631 nan 8.250 nan 0.000 0.474 71 A N 3.887 126.738 122.820 0.052 0.000 2.380 71 A HA 0.766 5.095 4.320 0.015 0.000 0.315 71 A C -0.835 176.769 177.584 0.033 0.000 1.101 71 A CA -0.799 51.263 52.037 0.042 0.000 0.771 71 A CB 0.815 19.838 19.000 0.039 0.000 1.287 71 A HN 0.727 nan 8.150 nan 0.000 0.436 72 I N 1.600 122.189 120.570 0.031 0.000 2.576 72 I HA 0.542 4.721 4.170 0.015 0.000 0.279 72 I C 0.316 176.454 176.117 0.034 0.000 1.114 72 I CA -0.017 61.302 61.300 0.031 0.000 1.076 72 I CB 1.650 39.668 38.000 0.029 0.000 1.212 72 I HN 0.899 nan 8.210 nan 0.000 0.472 73 G N 2.872 111.695 108.800 0.038 0.000 2.731 73 G HA2 0.448 4.417 3.960 0.015 0.000 0.309 73 G HA3 0.448 4.417 3.960 0.015 0.000 0.309 73 G C -1.061 173.873 174.900 0.056 0.000 1.273 73 G CA -0.375 44.751 45.100 0.043 0.000 0.798 73 G HN 0.178 nan 8.290 nan 0.000 0.509 74 T N 0.279 114.869 114.554 0.061 0.000 2.884 74 T HA 0.479 4.839 4.350 0.015 0.000 0.298 74 T C -0.350 174.398 174.700 0.080 0.000 0.998 74 T CA 0.184 62.333 62.100 0.081 0.000 1.124 74 T CB 1.194 70.106 68.868 0.074 0.000 0.931 74 T HN 0.442 nan 8.240 nan 0.000 0.531 75 V N 5.197 125.178 119.914 0.113 0.000 2.525 75 V HA 0.362 4.491 4.120 0.015 0.000 0.299 75 V C -0.172 176.005 176.094 0.138 0.000 1.034 75 V CA -0.864 61.491 62.300 0.093 0.000 0.863 75 V CB 1.550 33.399 31.823 0.044 0.000 0.999 75 V HN 0.717 nan 8.190 nan 0.000 0.423 76 L N 5.214 126.492 121.223 0.092 0.000 2.305 76 L HA 0.587 4.936 4.340 0.015 0.000 0.281 76 L C -0.445 176.462 176.870 0.062 0.000 1.085 76 L CA -0.587 54.310 54.840 0.095 0.000 0.813 76 L CB 1.456 43.551 42.059 0.059 0.000 1.157 76 L HN 0.331 nan 8.230 nan 0.000 0.436 77 V N 2.512 122.469 119.914 0.071 0.000 2.409 77 V HA 0.884 5.013 4.120 0.015 0.000 0.291 77 V C 0.422 176.492 176.094 -0.039 0.000 1.020 77 V CA -0.236 62.063 62.300 -0.002 0.000 0.848 77 V CB 1.235 33.046 31.823 -0.020 0.000 0.990 77 V HN 1.006 nan 8.190 nan 0.000 0.430 78 G N 5.121 113.895 108.800 -0.043 0.000 2.488 78 G HA2 0.532 4.501 3.960 0.015 0.000 0.301 78 G HA3 0.532 4.501 3.960 0.015 0.000 0.301 78 G C -3.202 171.675 174.900 -0.037 0.000 1.339 78 G CA -0.734 44.339 45.100 -0.045 0.000 0.803 78 G HN 0.391 nan 8.290 nan 0.000 0.482 79 P HA 0.197 nan 4.420 nan 0.000 0.249 79 P C -0.052 177.240 177.300 -0.013 0.000 1.737 79 P CA 0.398 63.484 63.100 -0.023 0.000 1.128 79 P CB 0.139 31.831 31.700 -0.014 0.000 1.942 80 T N 2.728 117.273 114.554 -0.015 0.000 2.902 80 T HA 0.385 4.744 4.350 0.015 0.000 0.283 80 T C -1.180 173.526 174.700 0.011 0.000 1.009 80 T CA -2.172 59.930 62.100 0.003 0.000 1.051 80 T CB 0.866 69.743 68.868 0.015 0.000 0.999 80 T HN 0.065 nan 8.240 nan 0.000 0.474 81 P HA 0.173 nan 4.420 nan 0.000 0.226 81 P C -0.289 177.093 177.300 0.136 0.000 1.153 81 P CA 0.544 63.686 63.100 0.069 0.000 0.777 81 P CB 0.024 31.771 31.700 0.079 0.000 0.794 82 F N -0.751 119.186 119.950 -0.022 0.000 2.708 82 F HA 0.285 4.822 4.527 0.016 0.000 0.309 82 F C -0.971 174.815 175.800 -0.023 0.000 1.120 82 F CA -1.249 56.738 58.000 -0.021 0.000 0.978 82 F CB 0.972 39.961 39.000 -0.019 0.000 1.283 82 F HN -0.416 nan 8.300 nan 0.000 0.439 83 N N 2.563 121.305 118.700 0.070 0.000 2.447 83 N HA 0.284 5.033 4.740 0.015 0.000 0.263 83 N C -0.997 174.674 175.510 0.268 0.000 1.226 83 N CA 0.278 53.404 53.050 0.127 0.000 0.906 83 N CB 1.255 39.758 38.487 0.026 0.000 1.060 83 N HN 0.307 nan 8.380 nan 0.000 0.468 84 V N 4.013 124.006 119.914 0.133 0.000 2.656 84 V HA 0.395 4.524 4.120 0.015 0.000 0.307 84 V C -0.037 176.086 176.094 0.049 0.000 1.051 84 V CA -0.826 61.528 62.300 0.090 0.000 0.893 84 V CB 2.190 34.049 31.823 0.059 0.000 0.999 84 V HN 0.423 nan 8.190 nan 0.000 0.426 85 I N 4.069 124.658 120.570 0.032 0.000 2.336 85 I HA 0.521 4.700 4.170 0.015 0.000 0.292 85 I C 0.811 176.931 176.117 0.005 0.000 0.991 85 I CA 0.230 61.541 61.300 0.017 0.000 1.227 85 I CB 1.244 39.251 38.000 0.013 0.000 1.366 85 I HN 0.716 nan 8.210 nan 0.000 0.466 86 G N 5.539 114.343 108.800 0.006 0.000 2.613 86 G HA2 0.414 4.383 3.960 0.015 0.000 0.303 86 G HA3 0.414 4.383 3.960 0.015 0.000 0.303 86 G C 0.859 175.759 174.900 -0.000 0.000 1.312 86 G CA -0.520 44.581 45.100 0.001 0.000 1.036 86 G HN 0.592 nan 8.290 nan 0.000 0.513 87 R N 0.185 120.685 120.500 -0.001 0.000 2.105 87 R HA -0.156 4.193 4.340 0.015 0.000 0.239 87 R C 2.437 178.739 176.300 0.003 0.000 1.135 87 R CA 1.556 57.656 56.100 -0.001 0.000 0.967 87 R CB -0.305 29.995 30.300 -0.001 0.000 0.861 87 R HN 0.715 nan 8.270 nan 0.000 0.442 88 N N 1.526 120.231 118.700 0.009 0.000 2.137 88 N HA -0.219 4.530 4.740 0.015 0.000 0.190 88 N C 1.576 177.094 175.510 0.013 0.000 1.017 88 N CA 1.658 54.717 53.050 0.014 0.000 0.859 88 N CB -0.334 38.166 38.487 0.021 0.000 1.002 88 N HN 0.316 nan 8.380 nan 0.000 0.428 89 L N -0.227 121.002 121.223 0.010 0.000 2.408 89 L HA 0.192 4.541 4.340 0.015 0.000 0.215 89 L C 2.475 179.343 176.870 -0.002 0.000 1.081 89 L CA 0.037 54.882 54.840 0.009 0.000 0.840 89 L CB -0.144 41.922 42.059 0.011 0.000 1.002 89 L HN 0.020 nan 8.230 nan 0.000 0.468 90 L N -0.038 121.179 121.223 -0.009 0.000 2.046 90 L HA -0.173 4.176 4.340 0.015 0.000 0.208 90 L C 2.792 179.650 176.870 -0.020 0.000 1.077 90 L CA 1.885 56.711 54.840 -0.024 0.000 0.747 90 L CB -1.200 40.844 42.059 -0.024 0.000 0.896 90 L HN 0.394 nan 8.230 nan 0.000 0.432 91 T N -3.010 111.539 114.554 -0.008 0.000 2.803 91 T HA -0.247 4.113 4.350 0.015 0.000 0.269 91 T C 1.786 176.487 174.700 0.002 0.000 1.052 91 T CA 1.148 63.246 62.100 -0.003 0.000 1.136 91 T CB -0.301 68.568 68.868 0.002 0.000 0.864 91 T HN 0.388 nan 8.240 nan 0.000 0.467 92 Q N 0.799 120.603 119.800 0.006 0.000 2.119 92 Q HA 0.071 4.420 4.340 0.015 0.000 0.201 92 Q C 2.484 178.500 176.000 0.026 0.000 0.972 92 Q CA 1.432 57.246 55.803 0.018 0.000 0.847 92 Q CB -0.320 28.432 28.738 0.022 0.000 0.903 92 Q HN 0.832 nan 8.270 nan 0.000 0.433 93 I N -3.763 116.809 120.570 0.002 0.000 3.684 93 I HA 0.279 4.458 4.170 0.015 0.000 0.304 93 I C 0.795 176.895 176.117 -0.028 0.000 1.278 93 I CA 0.722 62.013 61.300 -0.015 0.000 1.272 93 I CB -0.153 37.764 38.000 -0.139 0.000 1.029 93 I HN 0.171 nan 8.210 nan 0.000 0.458 94 G N 1.646 110.437 108.800 -0.014 0.000 2.212 94 G HA2 -0.275 3.694 3.960 0.015 0.000 0.255 94 G HA3 -0.275 3.694 3.960 0.015 0.000 0.255 94 G C 0.077 174.960 174.900 -0.029 0.000 1.062 94 G CA 0.015 45.110 45.100 -0.008 0.000 0.815 94 G HN 0.552 nan 8.290 nan 0.000 0.497 95 C N 2.045 121.320 119.300 -0.043 0.000 2.499 95 C HA 0.776 5.245 4.460 0.015 0.000 0.386 95 C C 1.163 176.137 174.990 -0.027 0.000 1.293 95 C CA 0.737 59.727 59.018 -0.046 0.000 1.884 95 C CB -0.741 26.964 27.740 -0.058 0.000 2.509 95 C HN 0.829 nan 8.230 nan 0.000 0.566 96 T N 5.139 119.680 114.554 -0.022 0.000 2.916 96 T HA 0.597 4.956 4.350 0.015 0.000 0.292 96 T C -0.915 173.783 174.700 -0.003 0.000 1.064 96 T CA -0.921 61.170 62.100 -0.015 0.000 1.011 96 T CB 1.268 70.123 68.868 -0.022 0.000 1.152 96 T HN 0.314 nan 8.240 nan 0.000 0.510 97 L N 2.734 123.963 121.223 0.010 0.000 2.282 97 L HA 0.526 4.875 4.340 0.015 0.000 0.288 97 L C -0.426 176.469 176.870 0.043 0.000 1.033 97 L CA -0.544 54.332 54.840 0.060 0.000 0.807 97 L CB 0.696 42.821 42.059 0.109 0.000 1.209 97 L HN 0.645 nan 8.230 nan 0.000 0.423 98 N N 4.869 123.623 118.700 0.090 0.000 2.319 98 N HA 0.753 5.502 4.740 0.015 0.000 0.305 98 N C -0.796 174.837 175.510 0.205 0.000 1.103 98 N CA -0.115 52.956 53.050 0.034 0.000 0.815 98 N CB 2.594 41.090 38.487 0.015 0.000 1.288 98 N HN 0.469 nan 8.380 nan 0.000 0.493 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574