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 1a8k_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 2 Q N 2.409 122.219 119.800 0.016 0.000 2.368 2 Q HA 0.330 nan 4.340 nan 0.000 0.263 2 Q C -0.898 175.118 176.000 0.027 0.000 1.009 2 Q CA -0.233 55.583 55.803 0.023 0.000 0.818 2 Q CB 0.900 29.659 28.738 0.034 0.000 1.239 2 Q HN 0.160 8.442 8.270 0.021 0.000 0.464 3 I N 5.643 126.224 120.570 0.019 0.000 2.353 3 I HA 0.136 nan 4.170 nan 0.000 0.293 3 I C -0.189 175.947 176.117 0.031 0.000 0.992 3 I CA -0.343 60.971 61.300 0.023 0.000 1.268 3 I CB 0.565 38.566 38.000 0.002 0.000 1.387 3 I HN 0.123 8.339 8.210 0.010 0.000 0.478 4 T N 3.684 118.277 114.554 0.065 0.000 2.927 4 T HA 0.285 nan 4.350 nan 0.000 0.281 4 T C 0.457 175.162 174.700 0.009 0.000 0.998 4 T CA -1.400 60.746 62.100 0.077 0.000 1.019 4 T CB 1.568 70.589 68.868 0.256 0.000 1.061 4 T HN 0.110 8.399 8.240 0.082 0.000 0.518 5 L N -0.589 120.542 121.223 -0.154 0.000 2.872 5 L HA 0.334 nan 4.340 nan 0.000 0.245 5 L C 0.200 176.917 176.870 -0.256 0.000 1.211 5 L CA 0.244 54.961 54.840 -0.205 0.000 1.013 5 L CB -0.640 41.274 42.059 -0.241 0.000 1.326 5 L HN 0.524 8.593 8.230 -0.269 0.000 0.525 6 W N -0.780 120.509 121.300 -0.019 0.000 2.595 6 W HA -0.143 nan 4.660 nan 0.000 0.257 6 W C 0.185 176.694 176.519 -0.017 0.000 1.267 6 W CA 0.598 57.933 57.345 -0.017 0.000 1.300 6 W CB 0.066 29.518 29.460 -0.013 0.000 1.120 6 W HN 0.013 8.171 8.180 0.071 0.064 0.618 7 K N -1.106 119.378 120.400 0.140 0.000 2.443 7 K HA 0.274 nan 4.320 nan 0.000 0.251 7 K C -1.312 175.304 176.600 0.028 0.000 0.972 7 K CA -1.790 54.546 56.287 0.082 0.000 0.833 7 K CB 1.975 34.526 32.500 0.084 0.000 1.317 7 K HN -0.788 7.491 8.250 0.115 0.040 0.441 8 R N 1.962 122.470 120.500 0.012 0.000 2.458 8 R HA 0.019 nan 4.340 nan 0.000 0.303 8 R C -1.222 175.076 176.300 -0.004 0.000 1.013 8 R CA -1.347 54.749 56.100 -0.006 0.000 1.026 8 R CB -0.557 29.738 30.300 -0.007 0.000 0.948 8 R HN 0.324 8.605 8.270 0.018 0.000 0.417 9 P HA -0.144 nan 4.420 nan 0.000 0.232 9 P C -1.588 175.704 177.300 -0.012 0.000 1.606 9 P CA 0.014 63.106 63.100 -0.013 0.000 1.105 9 P CB -0.782 30.903 31.700 -0.024 0.000 1.919 10 L N 1.336 122.556 121.223 -0.006 0.000 2.375 10 L HA 0.471 nan 4.340 nan 0.000 0.271 10 L C -0.681 176.184 176.870 -0.008 0.000 1.107 10 L CA -0.174 54.661 54.840 -0.007 0.000 0.806 10 L CB 0.393 42.450 42.059 -0.004 0.000 1.146 10 L HN -0.210 7.987 8.230 -0.000 0.032 0.447 11 V N 3.809 123.716 119.914 -0.010 0.000 3.147 11 V HA 0.396 nan 4.120 nan 0.000 0.306 11 V C -1.819 174.270 176.094 -0.008 0.000 1.209 11 V CA -1.492 60.802 62.300 -0.012 0.000 1.023 11 V CB 5.456 37.266 31.823 -0.021 0.000 1.059 11 V HN 0.124 8.307 8.190 -0.011 0.000 0.435 12 T N 6.554 121.105 114.554 -0.005 0.000 2.799 12 T HA 0.769 nan 4.350 nan 0.000 0.286 12 T C -1.358 173.342 174.700 -0.000 0.000 0.973 12 T CA -0.256 61.843 62.100 -0.002 0.000 1.035 12 T CB -0.050 68.819 68.868 0.001 0.000 0.932 12 T HN 0.429 8.667 8.240 -0.004 0.000 0.469 13 I N -0.797 119.772 120.570 -0.002 0.000 2.608 13 I HA 0.913 nan 4.170 nan 0.000 0.295 13 I C -2.703 173.413 176.117 -0.002 0.000 1.049 13 I CA -2.314 58.987 61.300 0.000 0.000 1.063 13 I CB 3.152 41.150 38.000 -0.004 0.000 1.248 13 I HN 1.021 9.122 8.210 -0.004 0.106 0.424 14 K N 5.778 126.179 120.400 0.001 0.000 2.316 14 K HA 0.504 nan 4.320 nan 0.000 0.267 14 K C -2.008 174.587 176.600 -0.009 0.000 1.025 14 K CA -1.131 55.154 56.287 -0.003 0.000 0.896 14 K CB 1.779 34.279 32.500 0.001 0.000 1.124 14 K HN 0.140 8.395 8.250 0.007 0.000 0.451 15 I N 5.752 126.311 120.570 -0.018 0.000 2.418 15 I HA 0.267 nan 4.170 nan 0.000 0.287 15 I C -0.384 175.708 176.117 -0.042 0.000 1.008 15 I CA -1.475 59.807 61.300 -0.029 0.000 1.104 15 I CB 1.909 39.888 38.000 -0.036 0.000 1.264 15 I HN 0.805 8.923 8.210 -0.019 0.080 0.438 16 G N 9.466 118.238 108.800 -0.046 0.000 2.168 16 G HA2 -0.418 nan 3.960 nan 0.000 0.257 16 G HA3 -0.418 nan 3.960 nan 0.000 0.257 16 G C 0.107 174.987 174.900 -0.033 0.000 0.997 16 G CA 0.741 45.810 45.100 -0.052 0.000 0.708 16 G HN 0.951 9.217 8.290 -0.040 0.000 0.520 17 G N -3.569 105.217 108.800 -0.023 0.000 2.141 17 G HA2 -0.465 nan 3.960 nan 0.000 0.242 17 G HA3 -0.465 nan 3.960 nan 0.000 0.242 17 G C -0.895 173.996 174.900 -0.015 0.000 0.982 17 G CA -0.198 44.893 45.100 -0.016 0.000 0.662 17 G HN 0.303 8.543 8.290 -0.022 0.037 0.527 18 Q N -0.950 118.838 119.800 -0.019 0.000 2.337 18 Q HA 0.277 nan 4.340 nan 0.000 0.266 18 Q C -1.247 174.745 176.000 -0.014 0.000 1.023 18 Q CA -1.379 54.414 55.803 -0.017 0.000 0.829 18 Q CB 2.836 31.561 28.738 -0.023 0.000 1.306 18 Q HN -0.625 7.462 8.270 -0.023 0.169 0.449 19 L N 1.510 122.727 121.223 -0.010 0.000 2.357 19 L HA 0.631 nan 4.340 nan 0.000 0.273 19 L C -0.248 176.617 176.870 -0.010 0.000 1.080 19 L CA -0.516 54.319 54.840 -0.008 0.000 0.803 19 L CB 1.085 43.142 42.059 -0.004 0.000 1.174 19 L HN 0.301 8.525 8.230 -0.010 0.000 0.443 20 K N 1.049 121.444 120.400 -0.009 0.000 2.610 20 K HA 0.185 nan 4.320 nan 0.000 0.278 20 K C -2.093 174.501 176.600 -0.009 0.000 0.964 20 K CA -0.657 55.624 56.287 -0.011 0.000 0.859 20 K CB 3.886 36.378 32.500 -0.015 0.000 1.434 20 K HN 0.347 8.593 8.250 -0.007 0.000 0.410 21 E N 0.701 120.895 120.200 -0.009 0.000 2.373 21 E HA 0.544 nan 4.350 nan 0.000 0.263 21 E C -1.022 175.572 176.600 -0.011 0.000 1.073 21 E CA -0.330 56.064 56.400 -0.009 0.000 0.894 21 E CB 1.063 30.758 29.700 -0.008 0.000 1.008 21 E HN 0.279 8.633 8.360 -0.009 0.000 0.420 22 A N -0.260 122.553 122.820 -0.011 0.000 2.547 22 A HA 0.487 nan 4.320 nan 0.000 0.297 22 A C -2.628 174.947 177.584 -0.015 0.000 1.056 22 A CA -0.969 51.060 52.037 -0.013 0.000 0.688 22 A CB 3.540 22.533 19.000 -0.013 0.000 1.282 22 A HN 0.560 8.703 8.150 -0.011 0.000 0.400 23 L N 0.460 121.673 121.223 -0.017 0.000 2.343 23 L HA 0.744 nan 4.340 nan 0.000 0.275 23 L C -1.829 175.028 176.870 -0.022 0.000 1.056 23 L CA -1.484 53.344 54.840 -0.020 0.000 0.804 23 L CB 2.848 44.894 42.059 -0.021 0.000 1.203 23 L HN -0.133 8.087 8.230 -0.017 0.000 0.440 24 L N 4.657 125.865 121.223 -0.025 0.000 2.261 24 L HA 0.360 nan 4.340 nan 0.000 0.289 24 L C -1.300 175.552 176.870 -0.029 0.000 1.059 24 L CA 0.085 54.910 54.840 -0.027 0.000 0.816 24 L CB 0.190 42.231 42.059 -0.030 0.000 1.191 24 L HN -0.196 8.020 8.230 -0.025 0.000 0.431 25 D N 6.396 126.780 120.400 -0.026 0.000 2.462 25 D HA 0.262 nan 4.640 nan 0.000 0.245 25 D C 0.523 176.807 176.300 -0.026 0.000 1.122 25 D CA -0.897 53.085 54.000 -0.029 0.000 0.864 25 D CB 2.408 43.191 40.800 -0.028 0.000 1.098 25 D HN 0.448 8.805 8.370 -0.023 0.000 0.541 26 T N 0.450 114.986 114.554 -0.029 0.000 3.072 26 T HA 0.004 nan 4.350 nan 0.000 0.266 26 T C 1.008 175.693 174.700 -0.024 0.000 1.127 26 T CA 1.355 63.441 62.100 -0.023 0.000 1.107 26 T CB -0.209 68.645 68.868 -0.024 0.000 0.910 26 T HN 0.539 8.759 8.240 -0.034 0.000 0.513 27 G N 1.410 110.191 108.800 -0.031 0.000 3.371 27 G HA2 0.139 nan 3.960 nan 0.000 0.248 27 G HA3 0.139 nan 3.960 nan 0.000 0.248 27 G C -1.843 173.038 174.900 -0.032 0.000 1.161 27 G CA -0.676 44.404 45.100 -0.033 0.000 0.796 27 G HN -0.194 8.291 8.290 -0.035 -0.216 0.539 28 A N 0.354 123.158 122.820 -0.027 0.000 2.343 28 A HA 0.379 nan 4.320 nan 0.000 0.316 28 A C -0.921 176.654 177.584 -0.016 0.000 1.104 28 A CA -1.256 50.765 52.037 -0.026 0.000 0.768 28 A CB 1.972 20.957 19.000 -0.026 0.000 1.213 28 A HN -0.838 7.225 8.150 -0.024 0.073 0.456 29 D N 2.480 122.873 120.400 -0.012 0.000 2.234 29 D HA -0.145 nan 4.640 nan 0.000 0.205 29 D C -0.326 175.977 176.300 0.004 0.000 0.962 29 D CA 1.843 55.842 54.000 -0.002 0.000 0.855 29 D CB 0.333 41.134 40.800 0.003 0.000 0.951 29 D HN 0.570 8.929 8.370 -0.018 0.000 0.500 30 D N -3.862 116.540 120.400 0.002 0.000 2.614 30 D HA 0.223 nan 4.640 nan 0.000 0.264 30 D C -0.872 175.432 176.300 0.006 0.000 1.092 30 D CA -1.113 52.893 54.000 0.010 0.000 1.071 30 D CB 3.050 43.861 40.800 0.017 0.000 1.443 30 D HN -0.577 7.760 8.370 -0.005 0.029 0.528 31 T N 1.439 116.001 114.554 0.014 0.000 2.772 31 T HA 0.238 nan 4.350 nan 0.000 0.288 31 T C -1.970 172.739 174.700 0.015 0.000 0.994 31 T CA -0.108 61.999 62.100 0.011 0.000 0.951 31 T CB 0.772 69.650 68.868 0.015 0.000 0.933 31 T HN 0.428 8.681 8.240 0.022 0.000 0.447 32 V N 7.748 127.665 119.914 0.004 0.000 2.417 32 V HA 0.919 nan 4.120 nan 0.000 0.291 32 V C -2.129 173.963 176.094 -0.003 0.000 1.024 32 V CA -2.257 60.044 62.300 0.003 0.000 0.861 32 V CB 1.964 33.784 31.823 -0.006 0.000 0.985 32 V HN 0.035 8.223 8.190 -0.003 0.000 0.436 33 I N 7.674 128.243 120.570 -0.001 0.000 2.562 33 I HA 0.682 nan 4.170 nan 0.000 0.301 33 I C -0.787 175.320 176.117 -0.018 0.000 1.003 33 I CA -2.954 58.339 61.300 -0.011 0.000 1.127 33 I CB 2.222 40.214 38.000 -0.014 0.000 1.304 33 I HN 0.952 9.168 8.210 0.009 0.000 0.446 34 E N 5.416 125.603 120.200 -0.022 0.000 2.425 34 E HA -0.143 nan 4.350 nan 0.000 0.258 34 E C -0.584 175.996 176.600 -0.033 0.000 1.151 34 E CA -0.181 56.203 56.400 -0.026 0.000 0.958 34 E CB 0.410 30.095 29.700 -0.024 0.000 0.968 34 E HN 0.372 9.099 8.360 -0.021 -0.379 0.451 35 E N -0.272 119.905 120.200 -0.038 0.000 2.694 35 E HA -0.255 nan 4.350 nan 0.000 0.250 35 E C -0.982 175.592 176.600 -0.043 0.000 0.963 35 E CA 1.716 58.087 56.400 -0.048 0.000 0.949 35 E CB -0.334 29.338 29.700 -0.047 0.000 0.911 35 E HN 0.300 8.639 8.360 -0.035 0.000 0.500 36 M N -0.453 119.117 119.600 -0.051 0.000 2.732 36 M HA 0.224 nan 4.480 nan 0.000 0.272 36 M C -1.735 174.529 176.300 -0.060 0.000 1.203 36 M CA -0.845 54.423 55.300 -0.052 0.000 0.841 36 M CB 3.524 36.088 32.600 -0.059 0.000 1.685 36 M HN -0.616 7.641 8.290 -0.056 0.000 0.492 37 S N 1.738 117.407 115.700 -0.051 0.000 2.473 37 S HA 0.348 nan 4.470 nan 0.000 0.312 37 S C -1.221 173.321 174.600 -0.096 0.000 1.087 37 S CA -0.421 57.757 58.200 -0.037 0.000 1.077 37 S CB -0.283 62.914 63.200 -0.006 0.000 1.065 37 S HN 0.355 8.638 8.310 -0.044 0.000 0.510 38 L N 5.924 127.026 121.223 -0.201 0.000 2.307 38 L HA 0.386 nan 4.340 nan 0.000 0.284 38 L C -1.971 174.769 176.870 -0.217 0.000 1.023 38 L CA -2.766 51.857 54.840 -0.361 0.000 0.810 38 L CB 0.682 42.240 42.059 -0.835 0.000 1.231 38 L HN -0.054 8.076 8.230 -0.168 0.000 0.423 39 P HA 0.073 nan 4.420 nan 0.000 0.274 39 P C -1.264 176.103 177.300 0.111 0.000 1.246 39 P CA -0.060 63.058 63.100 0.031 0.000 0.795 39 P CB 0.517 32.227 31.700 0.017 0.000 1.006 40 G N -1.417 107.506 108.800 0.205 0.000 2.408 40 G HA2 -0.199 nan 3.960 nan 0.000 0.682 40 G HA3 -0.199 nan 3.960 nan 0.000 0.682 40 G C -1.831 173.264 174.900 0.326 0.000 1.303 40 G CA -0.564 44.703 45.100 0.278 0.000 0.966 40 G HN -0.161 8.229 8.290 0.166 0.000 0.560 41 R N 1.909 122.531 120.500 0.203 0.000 2.229 41 R HA 0.333 nan 4.340 nan 0.000 0.332 41 R C -0.504 175.755 176.300 -0.069 0.000 0.989 41 R CA -1.346 54.770 56.100 0.026 0.000 0.842 41 R CB 0.596 30.881 30.300 -0.025 0.000 1.119 41 R HN 0.248 8.637 8.270 0.198 0.000 0.456 42 W N 1.316 122.446 121.300 -0.284 0.000 2.512 42 W HA 0.328 nan 4.660 nan 0.000 0.335 42 W C -1.477 174.894 176.519 -0.247 0.000 1.088 42 W CA -2.743 54.302 57.345 -0.500 0.000 1.236 42 W CB 1.097 30.073 29.460 -0.807 0.000 1.307 42 W HN 0.060 7.998 8.180 -0.404 0.000 0.567 43 K N 3.956 124.410 120.400 0.091 0.000 2.507 43 K HA 0.381 nan 4.320 nan 0.000 0.253 43 K C -1.680 175.028 176.600 0.180 0.000 0.969 43 K CA -3.658 52.666 56.287 0.063 0.000 0.908 43 K CB 1.527 34.031 32.500 0.006 0.000 1.127 43 K HN -0.138 8.145 8.250 0.054 0.000 0.437 44 P HA -0.067 nan 4.420 nan 0.000 0.267 44 P C -1.502 175.863 177.300 0.109 0.000 1.195 44 P CA 0.303 63.541 63.100 0.230 0.000 0.773 44 P CB 0.483 32.326 31.700 0.238 0.000 0.837 45 K N -1.131 119.316 120.400 0.078 0.000 2.533 45 K HA 0.313 nan 4.320 nan 0.000 0.284 45 K C -1.956 174.688 176.600 0.073 0.000 1.025 45 K CA -1.354 54.972 56.287 0.065 0.000 0.900 45 K CB 4.277 36.813 32.500 0.060 0.000 1.519 45 K HN -0.004 8.287 8.250 0.067 0.000 0.432 46 M N 1.319 120.981 119.600 0.102 0.000 2.326 46 M HA 0.634 nan 4.480 nan 0.000 0.292 46 M C -1.871 174.603 176.300 0.291 0.000 1.081 46 M CA -0.908 54.501 55.300 0.182 0.000 0.919 46 M CB 2.459 35.124 32.600 0.109 0.000 1.634 46 M HN -0.073 8.276 8.290 0.099 0.000 0.451 47 I N -0.799 119.945 120.570 0.291 0.000 3.042 47 I HA 0.662 nan 4.170 nan 0.000 0.310 47 I C -2.851 173.191 176.117 -0.126 0.000 1.117 47 I CA -2.757 58.627 61.300 0.139 0.000 1.003 47 I CB 4.086 42.104 38.000 0.029 0.000 1.228 47 I HN 0.209 8.568 8.210 0.248 0.000 0.443 48 G N -0.433 108.010 108.800 -0.595 0.000 2.658 48 G HA2 0.752 nan 3.960 nan 0.000 0.292 48 G HA3 0.752 nan 3.960 nan 0.000 0.292 48 G C -1.614 172.988 174.900 -0.496 0.000 1.320 48 G CA -0.899 43.575 45.100 -1.044 0.000 0.933 48 G HN 0.245 8.309 8.290 -0.377 0.000 0.476 49 G N -1.805 106.768 108.800 -0.378 0.000 2.871 49 G HA2 0.367 nan 3.960 nan 0.000 0.282 49 G HA3 0.367 nan 3.960 nan 0.000 0.282 49 G C -0.693 174.106 174.900 -0.169 0.000 1.212 49 G CA 0.133 45.104 45.100 -0.214 0.000 0.812 49 G HN -0.264 7.775 8.290 -0.418 0.000 0.547 50 I N 0.327 120.830 120.570 -0.111 0.000 3.083 50 I HA 0.000 nan 4.170 nan 0.000 0.273 50 I C 1.459 177.533 176.117 -0.071 0.000 1.297 50 I CA 2.038 63.289 61.300 -0.082 0.000 1.452 50 I CB 0.122 38.086 38.000 -0.060 0.000 1.078 50 I HN 0.348 8.498 8.210 -0.100 0.000 0.484 51 G N -1.806 106.946 108.800 -0.080 0.000 2.559 51 G HA2 0.282 nan 3.960 nan 0.000 0.209 51 G HA3 0.282 nan 3.960 nan 0.000 0.209 51 G C 0.173 175.043 174.900 -0.051 0.000 1.151 51 G CA 0.832 45.900 45.100 -0.055 0.000 0.824 51 G HN 0.285 8.459 8.290 -0.099 0.057 0.543 52 G N -1.367 107.375 108.800 -0.097 0.000 2.441 52 G HA2 -0.099 nan 3.960 nan 0.000 0.222 52 G HA3 -0.099 nan 3.960 nan 0.000 0.222 52 G C -2.635 172.149 174.900 -0.193 0.000 1.254 52 G CA -0.415 44.644 45.100 -0.069 0.000 0.959 52 G HN -0.494 7.710 8.290 -0.144 0.000 0.474 53 F N 0.575 120.522 119.950 -0.005 0.000 2.432 53 F HA 0.815 nan 4.527 nan 0.000 0.329 53 F C -0.259 175.537 175.800 -0.007 0.000 1.076 53 F CA -0.494 57.503 58.000 -0.005 0.000 1.018 53 F CB 2.533 41.532 39.000 -0.003 0.000 1.201 53 F HN -0.248 8.223 8.300 0.285 0.000 0.489 54 I N -3.352 117.321 120.570 0.171 0.000 3.074 54 I HA 0.547 nan 4.170 nan 0.000 0.310 54 I C -2.130 174.047 176.117 0.101 0.000 1.153 54 I CA -1.860 59.496 61.300 0.092 0.000 0.993 54 I CB 4.326 42.341 38.000 0.025 0.000 1.237 54 I HN 0.904 9.231 8.210 0.196 0.000 0.443 55 K N 0.663 121.093 120.400 0.051 0.000 2.185 55 K HA 0.600 nan 4.320 nan 0.000 0.269 55 K C -1.049 175.548 176.600 -0.005 0.000 0.987 55 K CA -0.753 55.554 56.287 0.034 0.000 0.865 55 K CB 1.108 33.619 32.500 0.018 0.000 1.090 55 K HN -0.025 8.244 8.250 0.031 0.000 0.450 56 V N -1.696 118.216 119.914 -0.004 0.000 2.760 56 V HA 0.467 nan 4.120 nan 0.000 0.309 56 V C -1.162 174.890 176.094 -0.071 0.000 1.077 56 V CA -2.630 59.644 62.300 -0.044 0.000 0.910 56 V CB 3.122 34.941 31.823 -0.008 0.000 1.008 56 V HN 0.925 9.006 8.190 0.025 0.123 0.424 57 R N 2.827 123.211 120.500 -0.193 0.000 2.442 57 R HA 0.020 nan 4.340 nan 0.000 0.291 57 R C -1.010 175.213 176.300 -0.127 0.000 1.069 57 R CA -0.288 55.648 56.100 -0.274 0.000 1.022 57 R CB 0.546 30.390 30.300 -0.760 0.000 0.976 57 R HN 0.005 8.143 8.270 -0.220 0.000 0.443 58 Q N 3.678 123.435 119.800 -0.071 0.000 2.314 58 Q HA 0.413 nan 4.340 nan 0.000 0.259 58 Q C -1.151 174.741 176.000 -0.181 0.000 0.951 58 Q CA -1.137 54.635 55.803 -0.052 0.000 0.909 58 Q CB 2.296 31.045 28.738 0.018 0.000 1.236 58 Q HN -0.171 8.077 8.270 0.044 0.049 0.444 59 Y N 6.483 126.843 120.300 0.099 0.000 2.377 59 Y HA 0.156 nan 4.550 nan 0.000 0.339 59 Y C -1.346 174.593 175.900 0.065 0.000 1.011 59 Y CA -1.008 57.149 58.100 0.095 0.000 1.093 59 Y CB 2.195 40.703 38.460 0.080 0.000 1.201 59 Y HN 0.339 8.764 8.280 0.242 0.000 0.455 60 D N 2.157 122.674 120.400 0.195 0.000 2.163 60 D HA 0.154 nan 4.640 nan 0.000 0.248 60 D C -0.408 175.960 176.300 0.113 0.000 1.035 60 D CA -0.921 53.152 54.000 0.121 0.000 0.872 60 D CB 1.420 42.267 40.800 0.079 0.000 1.183 60 D HN 0.178 8.674 8.370 0.210 0.000 0.445 61 Q N -2.371 117.479 119.800 0.083 0.000 2.437 61 Q HA -0.402 nan 4.340 nan 0.000 0.354 61 Q C -0.542 175.495 176.000 0.063 0.000 1.402 61 Q CA 0.793 56.635 55.803 0.064 0.000 1.020 61 Q CB -1.597 27.172 28.738 0.051 0.000 1.220 61 Q HN 0.487 8.760 8.270 0.076 0.043 0.368 62 I N -0.267 120.340 120.570 0.062 0.000 2.396 62 I HA 0.054 nan 4.170 nan 0.000 0.292 62 I C -0.672 175.459 176.117 0.023 0.000 0.999 62 I CA -2.552 58.771 61.300 0.037 0.000 1.310 62 I CB 1.273 39.287 38.000 0.023 0.000 1.404 62 I HN 0.405 8.562 8.210 0.070 0.095 0.496 63 I N 6.086 126.663 120.570 0.012 0.000 2.352 63 I HA 0.334 nan 4.170 nan 0.000 0.290 63 I C -1.486 174.634 176.117 0.005 0.000 1.036 63 I CA -0.349 60.958 61.300 0.011 0.000 1.336 63 I CB 0.013 38.018 38.000 0.009 0.000 1.407 63 I HN 0.291 8.505 8.210 0.007 0.000 0.497 64 I N 7.039 127.616 120.570 0.011 0.000 2.769 64 I HA 0.590 nan 4.170 nan 0.000 0.298 64 I C -2.667 173.463 176.117 0.021 0.000 1.128 64 I CA -2.147 59.159 61.300 0.009 0.000 1.031 64 I CB 4.139 42.142 38.000 0.006 0.000 1.235 64 I HN 0.859 8.969 8.210 0.018 0.110 0.423 65 E N 6.447 126.660 120.200 0.022 0.000 2.165 65 E HA 0.554 nan 4.350 nan 0.000 0.266 65 E C -1.257 175.365 176.600 0.037 0.000 0.889 65 E CA -1.627 54.796 56.400 0.038 0.000 0.756 65 E CB 2.672 32.392 29.700 0.033 0.000 1.131 65 E HN -0.151 8.217 8.360 0.013 0.000 0.411 66 I N 3.340 123.940 120.570 0.050 0.000 2.306 66 I HA 0.146 nan 4.170 nan 0.000 0.288 66 I C -0.321 175.810 176.117 0.023 0.000 1.036 66 I CA -0.766 60.547 61.300 0.021 0.000 1.221 66 I CB 0.525 38.525 38.000 0.000 0.000 1.385 66 I HN 0.560 8.817 8.210 0.077 0.000 0.472 67 C N 9.505 128.816 119.300 0.019 0.000 4.056 67 C HA -0.398 nan 4.460 nan 0.000 0.302 67 C C 1.399 176.447 174.990 0.097 0.000 1.356 67 C CA 1.083 60.116 59.018 0.026 0.000 2.074 67 C CB -2.522 25.203 27.740 -0.024 0.000 1.328 67 C HN 0.891 9.129 8.230 0.014 0.000 0.684 68 G N -1.312 107.546 108.800 0.096 0.000 2.377 68 G HA2 -0.447 nan 3.960 nan 0.000 0.250 68 G HA3 -0.447 nan 3.960 nan 0.000 0.250 68 G C -0.109 174.883 174.900 0.154 0.000 1.039 68 G CA 0.869 46.038 45.100 0.115 0.000 0.625 68 G HN 0.395 8.723 8.290 0.063 0.000 0.526 69 H N 2.213 121.285 119.070 0.003 0.000 2.690 69 H HA 0.030 nan 4.556 nan 0.000 0.365 69 H C -0.999 174.331 175.328 0.004 0.000 1.142 69 H CA 0.694 56.745 56.048 0.004 0.000 1.417 69 H CB 0.965 30.730 29.762 0.005 0.000 1.446 69 H HN -0.200 8.198 8.280 0.356 0.097 0.599 70 K N 1.393 121.848 120.400 0.092 0.000 2.208 70 K HA 0.620 nan 4.320 nan 0.000 0.247 70 K C -1.661 174.973 176.600 0.057 0.000 0.953 70 K CA -1.657 54.664 56.287 0.057 0.000 0.837 70 K CB 2.377 34.890 32.500 0.021 0.000 1.131 70 K HN 0.062 8.337 8.250 0.040 0.000 0.431 71 A N 3.196 126.042 122.820 0.043 0.000 2.572 71 A HA 0.626 nan 4.320 nan 0.000 0.295 71 A C -2.334 175.267 177.584 0.029 0.000 1.072 71 A CA -0.903 51.157 52.037 0.038 0.000 0.691 71 A CB 3.987 23.011 19.000 0.040 0.000 1.291 71 A HN 1.080 9.252 8.150 0.037 0.000 0.404 72 I N -0.185 120.402 120.570 0.029 0.000 2.531 72 I HA 0.464 nan 4.170 nan 0.000 0.283 72 I C -0.963 175.173 176.117 0.032 0.000 1.083 72 I CA -0.330 60.987 61.300 0.028 0.000 1.071 72 I CB 1.563 39.578 38.000 0.025 0.000 1.210 72 I HN -0.126 8.367 8.210 0.030 -0.265 0.450 73 G N 5.234 114.057 108.800 0.038 0.000 2.578 73 G HA2 0.133 nan 3.960 nan 0.000 0.302 73 G HA3 0.133 nan 3.960 nan 0.000 0.302 73 G C -2.845 172.088 174.900 0.056 0.000 1.243 73 G CA 0.324 45.449 45.100 0.043 0.000 0.843 73 G HN -0.243 8.070 8.290 0.039 0.000 0.486 74 T N 1.967 116.555 114.554 0.058 0.000 2.869 74 T HA 0.289 nan 4.350 nan 0.000 0.295 74 T C -1.133 173.613 174.700 0.076 0.000 0.987 74 T CA 1.201 63.346 62.100 0.075 0.000 1.109 74 T CB 0.275 69.182 68.868 0.064 0.000 0.932 74 T HN -0.180 8.089 8.240 0.048 0.000 0.518 75 V N 5.896 125.876 119.914 0.111 0.000 2.482 75 V HA 0.578 nan 4.120 nan 0.000 0.295 75 V C -1.295 174.884 176.094 0.142 0.000 1.026 75 V CA -0.398 61.963 62.300 0.101 0.000 0.856 75 V CB 2.234 34.105 31.823 0.081 0.000 1.001 75 V HN 0.338 8.621 8.190 0.154 0.000 0.424 76 L N 7.416 128.694 121.223 0.091 0.000 2.305 76 L HA 0.608 nan 4.340 nan 0.000 0.281 76 L C -1.256 175.655 176.870 0.069 0.000 1.085 76 L CA -0.399 54.488 54.840 0.079 0.000 0.813 76 L CB 1.051 43.136 42.059 0.043 0.000 1.157 76 L HN 0.892 9.160 8.230 0.064 0.000 0.436 77 V N 2.733 122.688 119.914 0.070 0.000 2.350 77 V HA 0.734 nan 4.120 nan 0.000 0.285 77 V C -0.910 175.157 176.094 -0.046 0.000 1.014 77 V CA -1.343 60.972 62.300 0.025 0.000 0.831 77 V CB 0.378 32.241 31.823 0.067 0.000 1.000 77 V HN 0.479 8.712 8.190 0.071 0.000 0.433 78 G N 4.901 113.675 108.800 -0.043 0.000 2.561 78 G HA2 0.509 nan 3.960 nan 0.000 0.310 78 G HA3 0.509 nan 3.960 nan 0.000 0.310 78 G C -3.402 171.475 174.900 -0.039 0.000 1.292 78 G CA 0.276 45.342 45.100 -0.057 0.000 0.811 78 G HN 0.612 8.885 8.290 -0.027 0.000 0.482 79 P HA 0.028 nan 4.420 nan 0.000 0.235 79 P C -1.429 175.858 177.300 -0.022 0.000 1.765 79 P CA -0.036 63.049 63.100 -0.026 0.000 1.034 79 P CB -1.613 30.075 31.700 -0.021 0.000 1.984 80 T N 3.484 118.024 114.554 -0.023 0.000 2.799 80 T HA 0.299 nan 4.350 nan 0.000 0.286 80 T C -0.543 174.144 174.700 -0.022 0.000 0.973 80 T CA -3.523 58.563 62.100 -0.024 0.000 1.035 80 T CB 1.175 70.029 68.868 -0.023 0.000 0.932 80 T HN -0.432 7.743 8.240 -0.024 0.051 0.469 81 P HA -0.062 nan 4.420 nan 0.000 0.215 81 P C -1.230 176.058 177.300 -0.019 0.000 1.153 81 P CA 0.759 63.847 63.100 -0.020 0.000 0.853 81 P CB 0.453 32.140 31.700 -0.021 0.000 0.788 82 V N -1.813 118.089 119.914 -0.021 0.000 2.841 82 V HA 0.170 nan 4.120 nan 0.000 0.310 82 V C -2.016 174.066 176.094 -0.019 0.000 1.090 82 V CA -1.565 60.723 62.300 -0.019 0.000 0.930 82 V CB 2.481 34.293 31.823 -0.018 0.000 1.014 82 V HN -0.545 7.631 8.190 -0.023 0.000 0.425 83 N N 2.489 121.178 118.700 -0.017 0.000 2.344 83 N HA 0.143 nan 4.740 nan 0.000 0.236 83 N C -0.958 174.542 175.510 -0.017 0.000 1.279 83 N CA 1.141 54.181 53.050 -0.017 0.000 0.882 83 N CB 0.701 39.179 38.487 -0.015 0.000 1.110 83 N HN 0.157 8.527 8.380 -0.017 0.000 0.436 84 I N -0.197 120.364 120.570 -0.015 0.000 2.722 84 I HA 0.345 nan 4.170 nan 0.000 0.292 84 I C -1.019 175.091 176.117 -0.012 0.000 1.267 84 I CA -0.636 60.655 61.300 -0.016 0.000 1.036 84 I CB 4.186 42.174 38.000 -0.020 0.000 1.281 84 I HN 0.142 8.344 8.210 -0.013 0.000 0.423 85 I N 5.732 126.294 120.570 -0.013 0.000 2.307 85 I HA 0.333 nan 4.170 nan 0.000 0.289 85 I C -0.881 175.230 176.117 -0.010 0.000 1.021 85 I CA -2.667 58.627 61.300 -0.009 0.000 1.224 85 I CB -0.818 37.175 38.000 -0.012 0.000 1.376 85 I HN 1.070 9.165 8.210 -0.016 0.105 0.470 86 G N 4.656 113.453 108.800 -0.005 0.000 2.613 86 G HA2 0.594 nan 3.960 nan 0.000 0.303 86 G HA3 0.594 nan 3.960 nan 0.000 0.303 86 G C 0.605 175.504 174.900 -0.001 0.000 1.312 86 G CA -1.711 43.386 45.100 -0.006 0.000 1.036 86 G HN 0.362 8.651 8.290 -0.000 0.000 0.513 87 R N -0.031 120.469 120.500 -0.001 0.000 2.127 87 R HA -0.521 nan 4.340 nan 0.000 0.238 87 R C 2.573 178.879 176.300 0.009 0.000 1.134 87 R CA 4.095 60.197 56.100 0.004 0.000 0.975 87 R CB -0.278 30.024 30.300 0.003 0.000 0.865 87 R HN 0.212 8.480 8.270 -0.003 0.000 0.447 88 N N -0.698 118.009 118.700 0.012 0.000 2.272 88 N HA -0.275 nan 4.740 nan 0.000 0.185 88 N C 1.601 177.123 175.510 0.019 0.000 1.014 88 N CA 2.850 55.910 53.050 0.017 0.000 0.870 88 N CB -0.528 37.972 38.487 0.021 0.000 0.975 88 N HN -0.456 7.931 8.380 0.011 0.000 0.433 89 L N -1.736 119.498 121.223 0.017 0.000 2.388 89 L HA 0.022 nan 4.340 nan 0.000 0.209 89 L C 1.502 178.381 176.870 0.016 0.000 1.061 89 L CA 1.044 55.896 54.840 0.019 0.000 0.834 89 L CB 0.323 42.393 42.059 0.018 0.000 1.029 89 L HN -0.491 7.719 8.230 0.013 0.028 0.473 90 L N -0.620 120.607 121.223 0.008 0.000 2.043 90 L HA -0.503 nan 4.340 nan 0.000 0.212 90 L C 2.060 178.936 176.870 0.010 0.000 1.075 90 L CA 3.796 58.636 54.840 0.001 0.000 0.752 90 L CB -0.428 41.629 42.059 -0.004 0.000 0.891 90 L HN -0.351 7.883 8.230 0.006 0.000 0.432 91 T N -5.755 108.808 114.554 0.015 0.000 2.995 91 T HA -0.228 nan 4.350 nan 0.000 0.269 91 T C 2.788 177.506 174.700 0.029 0.000 1.091 91 T CA 2.772 64.884 62.100 0.020 0.000 1.128 91 T CB -0.689 68.189 68.868 0.018 0.000 0.891 91 T HN -0.386 7.862 8.240 0.013 0.000 0.492 92 Q N 1.606 121.426 119.800 0.033 0.000 2.187 92 Q HA -0.119 nan 4.340 nan 0.000 0.199 92 Q C 1.216 177.256 176.000 0.067 0.000 0.957 92 Q CA 2.008 57.836 55.803 0.042 0.000 0.857 92 Q CB 0.627 29.388 28.738 0.040 0.000 0.929 92 Q HN -0.276 7.832 8.270 0.029 0.179 0.453 93 I N -7.305 113.312 120.570 0.078 0.000 3.850 93 I HA 0.214 nan 4.170 nan 0.000 0.333 93 I C -0.229 175.952 176.117 0.107 0.000 1.511 93 I CA -1.000 60.391 61.300 0.151 0.000 1.199 93 I CB -0.773 37.293 38.000 0.111 0.000 1.217 93 I HN -0.785 7.456 8.210 0.051 0.000 0.423 94 G N 0.111 108.956 108.800 0.074 0.000 2.421 94 G HA2 -0.454 nan 3.960 nan 0.000 0.300 94 G HA3 -0.454 nan 3.960 nan 0.000 0.300 94 G C -0.215 174.703 174.900 0.029 0.000 0.974 94 G CA 0.831 45.962 45.100 0.052 0.000 1.062 94 G HN -0.424 7.794 8.290 0.067 0.112 0.514 95 C N -1.318 117.988 119.300 0.010 0.000 2.463 95 C HA 0.296 nan 4.460 nan 0.000 0.380 95 C C -0.154 174.840 174.990 0.006 0.000 1.264 95 C CA 0.224 59.239 59.018 -0.005 0.000 2.161 95 C CB 0.691 28.417 27.740 -0.022 0.000 2.515 95 C HN -0.115 8.123 8.230 0.013 0.000 0.565 96 T N 4.987 119.547 114.554 0.009 0.000 2.883 96 T HA 0.204 nan 4.350 nan 0.000 0.296 96 T C -1.538 173.180 174.700 0.030 0.000 1.117 96 T CA -0.924 61.188 62.100 0.020 0.000 1.006 96 T CB 1.500 70.381 68.868 0.021 0.000 1.191 96 T HN 0.176 8.419 8.240 0.005 0.000 0.508 97 L N 1.113 122.367 121.223 0.051 0.000 2.282 97 L HA 0.262 nan 4.340 nan 0.000 0.288 97 L C -0.577 176.375 176.870 0.137 0.000 1.033 97 L CA -0.517 54.375 54.840 0.087 0.000 0.807 97 L CB 0.763 42.883 42.059 0.101 0.000 1.209 97 L HN 0.128 8.388 8.230 0.050 0.000 0.423 98 N N 3.540 122.336 118.700 0.161 0.000 2.238 98 N HA 0.392 nan 4.740 nan 0.000 0.302 98 N C -1.652 174.044 175.510 0.310 0.000 1.072 98 N CA -0.245 52.896 53.050 0.152 0.000 0.792 98 N CB 2.175 40.704 38.487 0.070 0.000 1.425 98 N HN 0.286 8.747 8.380 0.135 0.000 0.478 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 99 F HN 0.000 8.239 8.300 -0.102 0.000 0.574