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 1mt7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 0.796 120.605 119.800 0.015 0.000 2.290 2 Q HA 0.665 5.129 4.340 0.207 0.000 0.259 2 Q C -1.046 174.969 176.000 0.025 0.000 0.941 2 Q CA -0.624 55.190 55.803 0.018 0.000 0.912 2 Q CB 0.891 29.646 28.738 0.028 0.000 1.244 2 Q HN 0.381 nan 8.270 nan 0.000 0.441 3 I N 3.990 124.571 120.570 0.018 0.000 2.389 3 I HA 0.280 4.574 4.170 0.207 0.000 0.288 3 I C 0.353 176.486 176.117 0.026 0.000 0.999 3 I CA -0.808 60.506 61.300 0.024 0.000 1.129 3 I CB 1.878 39.881 38.000 0.005 0.000 1.288 3 I HN 0.717 nan 8.210 nan 0.000 0.444 4 T N 3.543 118.135 114.554 0.063 0.000 2.816 4 T HA 0.480 4.954 4.350 0.207 0.000 0.282 4 T C 0.406 175.088 174.700 -0.030 0.000 0.993 4 T CA -0.598 61.535 62.100 0.056 0.000 0.994 4 T CB 1.321 70.348 68.868 0.264 0.000 1.025 4 T HN 0.476 nan 8.240 nan 0.000 0.529 5 L N -0.071 121.011 121.223 -0.235 0.000 3.017 5 L HA 0.334 4.798 4.340 0.207 0.000 0.255 5 L C 0.850 177.540 176.870 -0.300 0.000 1.247 5 L CA -0.563 54.126 54.840 -0.251 0.000 1.038 5 L CB -0.251 41.644 42.059 -0.273 0.000 1.380 5 L HN 0.758 nan 8.230 nan 0.000 0.548 6 W N 1.146 122.440 121.300 -0.010 0.000 2.467 6 W HA 0.007 4.792 4.660 0.208 0.000 0.275 6 W C 1.491 178.004 176.519 -0.010 0.000 1.239 6 W CA 0.502 57.841 57.345 -0.010 0.000 1.266 6 W CB -0.041 29.415 29.460 -0.007 0.000 1.112 6 W HN 0.043 nan 8.180 nan 0.000 0.576 7 K N 0.954 121.455 120.400 0.168 0.000 2.350 7 K HA 0.585 5.029 4.320 0.207 0.000 0.241 7 K C -0.199 176.423 176.600 0.038 0.000 0.994 7 K CA -1.116 55.228 56.287 0.095 0.000 0.839 7 K CB 0.438 32.995 32.500 0.096 0.000 1.244 7 K HN -0.021 nan 8.250 nan 0.000 0.443 8 R N 1.925 122.438 120.500 0.022 0.000 2.640 8 R HA 0.105 4.569 4.340 0.207 0.000 0.270 8 R C -1.862 174.439 176.300 0.002 0.000 1.024 8 R CA -1.149 54.952 56.100 0.001 0.000 1.085 8 R CB 0.440 30.740 30.300 -0.000 0.000 0.963 8 R HN 0.515 nan 8.270 nan 0.000 0.426 9 P HA 0.050 nan 4.420 nan 0.000 0.230 9 P C -0.681 176.614 177.300 -0.008 0.000 1.791 9 P CA 0.207 63.301 63.100 -0.009 0.000 1.020 9 P CB 0.097 31.784 31.700 -0.022 0.000 1.977 10 L N 2.462 123.684 121.223 -0.001 0.000 2.326 10 L HA 0.424 4.888 4.340 0.207 0.000 0.278 10 L C 0.858 177.728 176.870 0.000 0.000 1.092 10 L CA -0.548 54.291 54.840 -0.002 0.000 0.810 10 L CB 1.390 43.450 42.059 0.001 0.000 1.153 10 L HN 0.111 nan 8.230 nan 0.000 0.439 11 V N -0.624 119.288 119.914 -0.002 0.000 3.159 11 V HA 0.609 4.853 4.120 0.207 0.000 0.308 11 V C -0.322 175.772 176.094 0.002 0.000 1.190 11 V CA -0.650 61.651 62.300 0.001 0.000 1.037 11 V CB 2.001 33.824 31.823 -0.001 0.000 1.060 11 V HN 0.611 nan 8.190 nan 0.000 0.437 12 T N 3.955 118.512 114.554 0.006 0.000 2.837 12 T HA 0.760 5.234 4.350 0.207 0.000 0.285 12 T C -0.083 174.621 174.700 0.007 0.000 0.984 12 T CA -0.035 62.068 62.100 0.005 0.000 1.049 12 T CB 0.812 69.684 68.868 0.006 0.000 0.947 12 T HN 0.999 nan 8.240 nan 0.000 0.472 13 I N 0.091 120.662 120.570 0.002 0.000 3.002 13 I HA 0.826 5.120 4.170 0.207 0.000 0.310 13 I C -0.690 175.425 176.117 -0.003 0.000 1.087 13 I CA -1.620 59.682 61.300 0.002 0.000 1.017 13 I CB 2.422 40.420 38.000 -0.003 0.000 1.226 13 I HN 0.453 nan 8.210 nan 0.000 0.443 14 R N 4.079 124.578 120.500 -0.002 0.000 2.476 14 R HA 0.787 5.251 4.340 0.207 0.000 0.305 14 R C -1.946 174.345 176.300 -0.014 0.000 0.965 14 R CA -0.591 55.504 56.100 -0.008 0.000 0.867 14 R CB 1.822 32.120 30.300 -0.004 0.000 1.176 14 R HN 0.917 nan 8.270 nan 0.000 0.447 15 I N 3.265 123.820 120.570 -0.025 0.000 2.692 15 I HA 0.408 4.702 4.170 0.207 0.000 0.293 15 I C 0.422 176.512 176.117 -0.046 0.000 1.200 15 I CA 0.032 61.310 61.300 -0.037 0.000 1.036 15 I CB 2.116 40.086 38.000 -0.050 0.000 1.258 15 I HN 0.904 nan 8.210 nan 0.000 0.421 16 G N 4.402 113.174 108.800 -0.046 0.000 2.233 16 G HA2 -0.175 3.909 3.960 0.207 0.000 0.270 16 G HA3 -0.175 3.909 3.960 0.207 0.000 0.270 16 G C 1.078 175.959 174.900 -0.031 0.000 1.011 16 G CA 0.626 45.698 45.100 -0.047 0.000 0.762 16 G HN 2.128 nan 8.290 nan 0.000 0.511 17 G N -1.722 107.064 108.800 -0.024 0.000 2.179 17 G HA2 -0.235 3.849 3.960 0.207 0.000 0.260 17 G HA3 -0.235 3.849 3.960 0.207 0.000 0.260 17 G C 0.172 175.062 174.900 -0.018 0.000 0.977 17 G CA 1.361 46.451 45.100 -0.017 0.000 0.641 17 G HN 1.445 nan 8.290 nan 0.000 0.533 18 Q N -0.227 119.558 119.800 -0.024 0.000 2.309 18 Q HA 0.694 5.158 4.340 0.207 0.000 0.264 18 Q C -0.468 175.520 176.000 -0.021 0.000 1.008 18 Q CA -1.018 54.772 55.803 -0.023 0.000 0.853 18 Q CB 1.051 29.772 28.738 -0.029 0.000 1.314 18 Q HN 0.193 nan 8.270 nan 0.000 0.448 19 L N 2.990 124.204 121.223 -0.016 0.000 2.350 19 L HA 0.503 4.967 4.340 0.207 0.000 0.275 19 L C -0.143 176.717 176.870 -0.015 0.000 1.099 19 L CA 0.295 55.127 54.840 -0.013 0.000 0.808 19 L CB 1.075 43.129 42.059 -0.008 0.000 1.149 19 L HN 0.573 nan 8.230 nan 0.000 0.442 20 K N 0.700 121.091 120.400 -0.015 0.000 2.522 20 K HA 0.782 5.226 4.320 0.207 0.000 0.275 20 K C -0.953 175.639 176.600 -0.012 0.000 1.006 20 K CA -0.848 55.429 56.287 -0.016 0.000 0.890 20 K CB 1.797 34.282 32.500 -0.024 0.000 1.475 20 K HN 0.501 nan 8.250 nan 0.000 0.441 21 E N 0.354 120.546 120.200 -0.012 0.000 2.183 21 E HA 0.722 5.196 4.350 0.207 0.000 0.271 21 E C -1.273 175.320 176.600 -0.012 0.000 0.919 21 E CA -0.729 55.665 56.400 -0.009 0.000 0.781 21 E CB 1.854 31.549 29.700 -0.007 0.000 1.140 21 E HN 0.660 nan 8.360 nan 0.000 0.402 22 A N 1.243 124.056 122.820 -0.011 0.000 2.527 22 A HA 0.824 5.268 4.320 0.207 0.000 0.293 22 A C -1.434 176.142 177.584 -0.013 0.000 1.117 22 A CA -0.580 51.449 52.037 -0.014 0.000 0.723 22 A CB 1.599 20.590 19.000 -0.015 0.000 1.313 22 A HN 1.036 nan 8.150 nan 0.000 0.411 23 L N 0.935 122.148 121.223 -0.016 0.000 2.313 23 L HA 0.541 5.005 4.340 0.207 0.000 0.283 23 L C -0.760 176.098 176.870 -0.021 0.000 1.013 23 L CA -0.376 54.454 54.840 -0.017 0.000 0.816 23 L CB 1.117 43.165 42.059 -0.019 0.000 1.236 23 L HN 0.610 nan 8.230 nan 0.000 0.419 24 L N 5.144 126.353 121.223 -0.022 0.000 2.456 24 L HA 0.194 4.658 4.340 0.207 0.000 0.277 24 L C 0.145 176.998 176.870 -0.028 0.000 1.124 24 L CA 0.356 55.181 54.840 -0.026 0.000 0.880 24 L CB -0.211 41.831 42.059 -0.028 0.000 1.192 24 L HN 0.691 nan 8.230 nan 0.000 0.463 25 N N 1.301 119.985 118.700 -0.027 0.000 2.626 25 N HA 0.108 4.972 4.740 0.207 0.000 0.242 25 N C 1.071 176.564 175.510 -0.029 0.000 1.005 25 N CA -0.251 52.781 53.050 -0.030 0.000 0.905 25 N CB 1.026 39.495 38.487 -0.030 0.000 1.128 25 N HN 0.624 nan 8.380 nan 0.000 0.512 26 T N -0.740 113.796 114.554 -0.030 0.000 3.072 26 T HA -0.007 4.467 4.350 0.207 0.000 0.266 26 T C 1.510 176.194 174.700 -0.027 0.000 1.127 26 T CA 0.525 62.609 62.100 -0.026 0.000 1.107 26 T CB 0.031 68.884 68.868 -0.024 0.000 0.910 26 T HN 0.402 nan 8.240 nan 0.000 0.513 27 G N 0.407 109.188 108.800 -0.033 0.000 3.233 27 G HA2 0.559 4.643 3.960 0.207 0.000 0.227 27 G HA3 0.559 4.643 3.960 0.207 0.000 0.227 27 G C 0.236 175.114 174.900 -0.037 0.000 1.175 27 G CA -0.041 45.038 45.100 -0.035 0.000 0.781 27 G HN 0.800 nan 8.290 nan 0.000 0.542 28 A N 0.113 122.914 122.820 -0.033 0.000 2.330 28 A HA 0.564 5.008 4.320 0.207 0.000 0.313 28 A C 0.496 178.064 177.584 -0.026 0.000 1.124 28 A CA -0.522 51.495 52.037 -0.034 0.000 0.774 28 A CB 1.196 20.176 19.000 -0.033 0.000 1.198 28 A HN 0.015 nan 8.150 nan 0.000 0.465 29 D N 0.854 121.238 120.400 -0.027 0.000 2.144 29 D HA -0.046 4.718 4.640 0.207 0.000 0.200 29 D C 0.114 176.408 176.300 -0.011 0.000 0.978 29 D CA 1.585 55.575 54.000 -0.017 0.000 0.833 29 D CB 0.316 41.106 40.800 -0.017 0.000 0.961 29 D HN 0.634 nan 8.370 nan 0.000 0.470 30 D N -0.702 119.690 120.400 -0.013 0.000 2.467 30 D HA 0.259 5.023 4.640 0.207 0.000 0.245 30 D C -0.468 175.828 176.300 -0.006 0.000 1.038 30 D CA -0.318 53.680 54.000 -0.004 0.000 1.038 30 D CB 1.773 42.574 40.800 0.002 0.000 1.278 30 D HN -0.254 nan 8.370 nan 0.000 0.564 31 T N 0.726 115.281 114.554 0.002 0.000 2.743 31 T HA 0.412 4.886 4.350 0.207 0.000 0.292 31 T C -0.186 174.514 174.700 0.001 0.000 0.972 31 T CA -0.478 61.621 62.100 -0.001 0.000 0.967 31 T CB 0.698 69.568 68.868 0.003 0.000 0.926 31 T HN 0.028 nan 8.240 nan 0.000 0.459 32 V N 5.794 125.702 119.914 -0.009 0.000 2.444 32 V HA 0.542 4.786 4.120 0.207 0.000 0.294 32 V C -0.279 175.804 176.094 -0.019 0.000 1.022 32 V CA -0.890 61.403 62.300 -0.011 0.000 0.850 32 V CB 1.442 33.255 31.823 -0.018 0.000 0.992 32 V HN 0.726 nan 8.190 nan 0.000 0.426 33 L N 3.029 124.239 121.223 -0.023 0.000 2.333 33 L HA 0.612 5.075 4.340 0.207 0.000 0.269 33 L C 0.337 177.185 176.870 -0.038 0.000 1.010 33 L CA -0.852 53.968 54.840 -0.034 0.000 0.818 33 L CB 2.135 44.166 42.059 -0.048 0.000 1.306 33 L HN 0.603 nan 8.230 nan 0.000 0.430 34 E N 0.506 120.683 120.200 -0.038 0.000 2.422 34 E HA -0.002 4.472 4.350 0.207 0.000 0.260 34 E C -0.443 176.127 176.600 -0.049 0.000 1.108 34 E CA -0.412 55.965 56.400 -0.038 0.000 0.943 34 E CB 0.425 30.105 29.700 -0.033 0.000 0.961 34 E HN 0.332 nan 8.360 nan 0.000 0.443 35 E N 2.011 122.182 120.200 -0.048 0.000 2.765 35 E HA -0.082 4.392 4.350 0.207 0.000 0.256 35 E C -0.609 175.954 176.600 -0.063 0.000 0.935 35 E CA 0.966 57.330 56.400 -0.059 0.000 0.954 35 E CB -0.001 29.669 29.700 -0.050 0.000 0.908 35 E HN 0.473 nan 8.360 nan 0.000 0.500 36 M N 0.579 120.130 119.600 -0.081 0.000 2.833 36 M HA 0.469 5.073 4.480 0.207 0.000 0.270 36 M C -1.048 175.188 176.300 -0.106 0.000 1.209 36 M CA -0.478 54.770 55.300 -0.087 0.000 0.826 36 M CB 0.950 33.490 32.600 -0.099 0.000 1.657 36 M HN 0.244 nan 8.290 nan 0.000 0.492 37 N N 1.290 119.934 118.700 -0.093 0.000 2.456 37 N HA 0.819 5.683 4.740 0.207 0.000 0.288 37 N C -1.633 173.785 175.510 -0.153 0.000 1.059 37 N CA -0.580 52.422 53.050 -0.080 0.000 0.946 37 N CB 1.398 39.868 38.487 -0.029 0.000 1.150 37 N HN 0.617 nan 8.380 nan 0.000 0.479 38 L N 1.931 123.028 121.223 -0.211 0.000 2.431 38 L HA 0.586 5.050 4.340 0.207 0.000 0.266 38 L C -2.043 174.804 176.870 -0.040 0.000 0.978 38 L CA -1.739 52.910 54.840 -0.320 0.000 0.822 38 L CB 2.789 44.270 42.059 -0.963 0.000 1.310 38 L HN 0.550 nan 8.230 nan 0.000 0.409 39 P HA 0.352 nan 4.420 nan 0.000 0.271 39 P C 0.034 177.454 177.300 0.201 0.000 1.218 39 P CA 0.381 63.543 63.100 0.104 0.000 0.780 39 P CB 1.297 33.029 31.700 0.053 0.000 0.901 40 G N -0.559 108.365 108.800 0.206 0.000 2.631 40 G HA2 0.283 4.367 3.960 0.207 0.000 0.504 40 G HA3 0.283 4.367 3.960 0.207 0.000 0.504 40 G C -0.461 174.587 174.900 0.247 0.000 1.306 40 G CA -0.261 44.962 45.100 0.206 0.000 0.897 40 G HN 0.711 nan 8.290 nan 0.000 0.520 41 K N -0.242 120.234 120.400 0.127 0.000 2.126 41 K HA 0.768 5.212 4.320 0.207 0.000 0.257 41 K C 0.403 176.984 176.600 -0.031 0.000 1.007 41 K CA 0.626 56.911 56.287 -0.003 0.000 0.928 41 K CB 0.766 33.216 32.500 -0.083 0.000 1.013 41 K HN 1.934 nan 8.250 nan 0.000 0.473 42 W N -2.215 118.907 121.300 -0.296 0.000 3.062 42 W HA 0.752 5.527 4.660 0.191 0.000 0.336 42 W C -0.551 175.806 176.519 -0.270 0.000 1.224 42 W CA -0.693 56.347 57.345 -0.507 0.000 1.159 42 W CB 0.484 29.291 29.460 -1.088 0.000 1.454 42 W HN 0.880 nan 8.180 nan 0.000 0.569 43 K N 1.341 121.781 120.400 0.068 0.000 2.375 43 K HA 0.727 5.171 4.320 0.207 0.000 0.249 43 K C -3.164 173.592 176.600 0.260 0.000 0.942 43 K CA -1.668 54.615 56.287 -0.006 0.000 0.806 43 K CB 1.272 33.753 32.500 -0.032 0.000 1.227 43 K HN 0.286 nan 8.250 nan 0.000 0.430 44 P HA 0.321 nan 4.420 nan 0.000 0.276 44 P C -0.907 176.479 177.300 0.144 0.000 1.230 44 P CA -0.173 63.089 63.100 0.269 0.000 0.776 44 P CB 0.770 32.588 31.700 0.198 0.000 0.888 45 K N 2.680 123.157 120.400 0.128 0.000 2.536 45 K HA 0.611 5.055 4.320 0.207 0.000 0.269 45 K C -1.405 175.249 176.600 0.089 0.000 0.965 45 K CA -0.744 55.599 56.287 0.092 0.000 0.860 45 K CB 1.588 34.137 32.500 0.081 0.000 1.423 45 K HN 0.361 nan 8.250 nan 0.000 0.438 46 M N 4.523 124.182 119.600 0.097 0.000 2.393 46 M HA 0.483 5.087 4.480 0.207 0.000 0.316 46 M C -0.488 175.888 176.300 0.126 0.000 1.087 46 M CA -0.944 54.434 55.300 0.129 0.000 0.937 46 M CB 1.714 34.417 32.600 0.173 0.000 1.668 46 M HN 0.570 nan 8.290 nan 0.000 0.438 47 I N -1.041 119.571 120.570 0.070 0.000 3.042 47 I HA 1.023 5.317 4.170 0.207 0.000 0.310 47 I C -0.338 175.583 176.117 -0.327 0.000 1.117 47 I CA -0.916 60.345 61.300 -0.064 0.000 1.003 47 I CB 2.257 40.218 38.000 -0.064 0.000 1.228 47 I HN 0.654 nan 8.210 nan 0.000 0.443 48 G N 0.856 109.298 108.800 -0.597 0.000 2.432 48 G HA2 0.744 4.828 3.960 0.207 0.000 0.331 48 G HA3 0.744 4.828 3.960 0.207 0.000 0.331 48 G C -0.697 173.915 174.900 -0.480 0.000 1.170 48 G CA -0.615 43.862 45.100 -1.039 0.000 0.943 48 G HN 1.107 nan 8.290 nan 0.000 0.483 49 G N -0.313 108.261 108.800 -0.377 0.000 2.921 49 G HA2 0.436 4.520 3.960 0.207 0.000 0.291 49 G HA3 0.436 4.520 3.960 0.207 0.000 0.291 49 G C 0.518 175.344 174.900 -0.124 0.000 1.370 49 G CA -0.476 44.512 45.100 -0.187 0.000 0.847 49 G HN 0.584 nan 8.290 nan 0.000 0.532 50 I N 0.474 121.000 120.570 -0.073 0.000 2.335 50 I HA 0.020 4.314 4.170 0.207 0.000 0.251 50 I C 2.309 178.415 176.117 -0.018 0.000 1.129 50 I CA 2.409 63.684 61.300 -0.041 0.000 1.402 50 I CB -0.197 37.783 38.000 -0.032 0.000 1.069 50 I HN 0.493 nan 8.210 nan 0.000 0.424 51 G N -1.078 107.713 108.800 -0.015 0.000 2.986 51 G HA2 0.528 4.612 3.960 0.207 0.000 0.213 51 G HA3 0.528 4.612 3.960 0.207 0.000 0.213 51 G C 0.675 175.603 174.900 0.047 0.000 1.156 51 G CA 0.438 45.545 45.100 0.013 0.000 0.763 51 G HN 0.821 nan 8.290 nan 0.000 0.547 52 G N -0.859 107.970 108.800 0.048 0.000 2.302 52 G HA2 0.268 4.352 3.960 0.207 0.000 0.264 52 G HA3 0.268 4.352 3.960 0.207 0.000 0.264 52 G C -1.500 173.484 174.900 0.140 0.000 1.335 52 G CA -1.078 44.133 45.100 0.186 0.000 0.982 52 G HN 0.092 nan 8.290 nan 0.000 0.473 53 F N 0.944 120.895 119.950 0.002 0.000 2.458 53 F HA 0.837 5.372 4.527 0.014 0.000 0.330 53 F C 1.009 176.811 175.800 0.004 0.000 1.082 53 F CA -0.773 57.229 58.000 0.003 0.000 0.995 53 F CB 1.732 40.735 39.000 0.005 0.000 1.170 53 F HN 0.634 nan 8.300 nan 0.000 0.478 54 I N -1.204 119.450 120.570 0.141 0.000 3.042 54 I HA 0.612 4.906 4.170 0.207 0.000 0.310 54 I C -1.378 174.789 176.117 0.083 0.000 1.117 54 I CA -1.227 60.124 61.300 0.086 0.000 1.003 54 I CB 2.576 40.594 38.000 0.030 0.000 1.228 54 I HN 0.361 nan 8.210 nan 0.000 0.443 55 K N 2.886 123.322 120.400 0.060 0.000 2.156 55 K HA 0.691 5.135 4.320 0.207 0.000 0.271 55 K C -0.707 175.909 176.600 0.025 0.000 0.995 55 K CA -0.720 55.600 56.287 0.056 0.000 0.890 55 K CB 2.366 34.899 32.500 0.055 0.000 1.073 55 K HN 0.608 nan 8.250 nan 0.000 0.454 56 V N -0.682 119.248 119.914 0.027 0.000 3.160 56 V HA 0.577 4.820 4.120 0.207 0.000 0.310 56 V C -0.940 175.145 176.094 -0.014 0.000 1.181 56 V CA -1.369 60.927 62.300 -0.007 0.000 1.047 56 V CB 1.979 33.808 31.823 0.009 0.000 1.068 56 V HN 0.685 nan 8.190 nan 0.000 0.441 57 R N 1.412 121.856 120.500 -0.094 0.000 2.338 57 R HA 0.488 4.952 4.340 0.207 0.000 0.317 57 R C -0.780 175.526 176.300 0.009 0.000 0.968 57 R CA -0.438 55.562 56.100 -0.167 0.000 0.849 57 R CB 1.885 31.731 30.300 -0.757 0.000 1.128 57 R HN 0.892 nan 8.270 nan 0.000 0.448 58 Q N 3.453 123.302 119.800 0.082 0.000 2.331 58 Q HA 0.211 4.675 4.340 0.207 0.000 0.257 58 Q C -1.433 174.588 176.000 0.035 0.000 0.957 58 Q CA -0.457 55.403 55.803 0.095 0.000 0.923 58 Q CB 0.718 29.510 28.738 0.091 0.000 1.212 58 Q HN 0.487 nan 8.270 nan 0.000 0.443 59 Y N 2.354 122.725 120.300 0.118 0.000 2.341 59 Y HA 0.318 4.992 4.550 0.207 0.000 0.337 59 Y C -0.120 175.825 175.900 0.075 0.000 1.014 59 Y CA -0.727 57.443 58.100 0.117 0.000 1.111 59 Y CB 1.414 39.926 38.460 0.086 0.000 1.194 59 Y HN 0.565 nan 8.280 nan 0.000 0.462 60 D N 1.834 122.351 120.400 0.194 0.000 2.268 60 D HA 0.150 4.914 4.640 0.207 0.000 0.249 60 D C -0.257 176.109 176.300 0.109 0.000 1.008 60 D CA -0.506 53.567 54.000 0.122 0.000 0.939 60 D CB 1.500 42.346 40.800 0.078 0.000 1.170 60 D HN 0.603 nan 8.370 nan 0.000 0.468 61 Q N 0.215 120.061 119.800 0.077 0.000 2.451 61 Q HA -0.175 4.289 4.340 0.207 0.000 0.305 61 Q C -0.895 175.141 176.000 0.060 0.000 1.345 61 Q CA 0.293 56.131 55.803 0.059 0.000 0.854 61 Q CB -0.594 28.175 28.738 0.051 0.000 1.162 61 Q HN 0.336 nan 8.270 nan 0.000 0.440 62 I N 1.516 122.122 120.570 0.061 0.000 2.331 62 I HA 0.320 4.614 4.170 0.207 0.000 0.292 62 I C -1.978 174.152 176.117 0.022 0.000 0.998 62 I CA -2.313 59.012 61.300 0.041 0.000 1.267 62 I CB 0.826 38.845 38.000 0.031 0.000 1.386 62 I HN 0.026 nan 8.210 nan 0.000 0.476 63 P HA 0.207 nan 4.420 nan 0.000 0.271 63 P C -0.814 176.487 177.300 0.003 0.000 1.220 63 P CA -0.015 63.091 63.100 0.010 0.000 0.768 63 P CB 0.802 32.506 31.700 0.008 0.000 0.848 64 V N 3.017 122.935 119.914 0.008 0.000 2.612 64 V HA 0.265 4.509 4.120 0.207 0.000 0.301 64 V C -0.176 175.928 176.094 0.016 0.000 1.059 64 V CA -0.610 61.693 62.300 0.005 0.000 0.886 64 V CB 1.927 33.752 31.823 0.003 0.000 1.007 64 V HN 0.469 nan 8.190 nan 0.000 0.426 65 E N 4.995 125.204 120.200 0.015 0.000 2.146 65 E HA 0.589 5.063 4.350 0.207 0.000 0.282 65 E C -1.254 175.367 176.600 0.036 0.000 0.989 65 E CA -0.525 55.892 56.400 0.028 0.000 0.799 65 E CB 1.129 30.839 29.700 0.018 0.000 1.088 65 E HN 0.673 nan 8.360 nan 0.000 0.397 66 I N 4.691 125.297 120.570 0.061 0.000 2.382 66 I HA 0.171 4.465 4.170 0.207 0.000 0.285 66 I C 0.010 176.183 176.117 0.092 0.000 1.007 66 I CA -0.871 60.460 61.300 0.052 0.000 1.142 66 I CB 1.238 39.255 38.000 0.029 0.000 1.289 66 I HN 0.740 nan 8.210 nan 0.000 0.453 67 C N 5.352 124.695 119.300 0.072 0.000 4.268 67 C HA -0.174 4.410 4.460 0.207 0.000 0.299 67 C C 1.618 176.719 174.990 0.186 0.000 1.429 67 C CA 0.834 59.912 59.018 0.100 0.000 2.018 67 C CB -2.424 25.359 27.740 0.071 0.000 1.277 67 C HN 1.306 nan 8.230 nan 0.000 0.767 68 G N -1.364 107.508 108.800 0.120 0.000 2.176 68 G HA2 -0.233 3.851 3.960 0.207 0.000 0.253 68 G HA3 -0.233 3.851 3.960 0.207 0.000 0.253 68 G C -0.321 174.571 174.900 -0.014 0.000 0.979 68 G CA 0.652 45.783 45.100 0.053 0.000 0.641 68 G HN 0.849 nan 8.290 nan 0.000 0.530 69 H N 0.818 119.888 119.070 0.000 0.000 2.467 69 H HA 0.675 5.355 4.556 0.207 0.000 0.326 69 H C 0.585 175.913 175.328 0.000 0.000 1.094 69 H CA 0.535 56.583 56.048 0.001 0.000 1.253 69 H CB 1.258 31.021 29.762 0.002 0.000 1.439 69 H HN 0.595 nan 8.280 nan 0.000 0.479 70 K N 1.482 121.924 120.400 0.071 0.000 2.205 70 K HA 0.802 5.246 4.320 0.207 0.000 0.279 70 K C -0.335 176.297 176.600 0.052 0.000 1.027 70 K CA -0.193 56.121 56.287 0.045 0.000 0.932 70 K CB 0.772 33.280 32.500 0.014 0.000 1.032 70 K HN 0.824 nan 8.250 nan 0.000 0.466 71 A N 1.334 124.178 122.820 0.040 0.000 2.539 71 A HA 0.885 5.329 4.320 0.207 0.000 0.296 71 A C -1.124 176.475 177.584 0.025 0.000 1.073 71 A CA -0.642 51.415 52.037 0.034 0.000 0.700 71 A CB 1.146 20.166 19.000 0.032 0.000 1.296 71 A HN 0.727 nan 8.150 nan 0.000 0.405 72 I N 1.368 121.953 120.570 0.025 0.000 2.531 72 I HA 0.602 4.896 4.170 0.207 0.000 0.283 72 I C 0.333 176.467 176.117 0.028 0.000 1.083 72 I CA -0.096 61.219 61.300 0.025 0.000 1.071 72 I CB 1.939 39.953 38.000 0.023 0.000 1.210 72 I HN 0.993 nan 8.210 nan 0.000 0.450 73 G N 3.201 112.020 108.800 0.032 0.000 2.570 73 G HA2 0.367 4.451 3.960 0.207 0.000 0.310 73 G HA3 0.367 4.451 3.960 0.207 0.000 0.310 73 G C -1.118 173.812 174.900 0.050 0.000 1.266 73 G CA -0.416 44.706 45.100 0.037 0.000 0.825 73 G HN 0.249 nan 8.290 nan 0.000 0.483 74 T N 0.330 114.915 114.554 0.052 0.000 2.901 74 T HA 0.474 4.948 4.350 0.207 0.000 0.301 74 T C -0.263 174.478 174.700 0.068 0.000 1.012 74 T CA 0.233 62.375 62.100 0.071 0.000 1.135 74 T CB 1.102 70.006 68.868 0.061 0.000 0.936 74 T HN 0.547 nan 8.240 nan 0.000 0.539 75 V N 5.094 125.068 119.914 0.101 0.000 2.577 75 V HA 0.416 4.660 4.120 0.207 0.000 0.303 75 V C -0.271 175.903 176.094 0.133 0.000 1.042 75 V CA -0.882 61.465 62.300 0.079 0.000 0.872 75 V CB 1.674 33.517 31.823 0.032 0.000 0.998 75 V HN 0.708 nan 8.190 nan 0.000 0.423 76 L N 4.849 126.123 121.223 0.085 0.000 2.322 76 L HA 0.744 5.208 4.340 0.207 0.000 0.279 76 L C -0.686 176.220 176.870 0.060 0.000 1.036 76 L CA -0.874 54.021 54.840 0.092 0.000 0.807 76 L CB 1.884 43.972 42.059 0.049 0.000 1.226 76 L HN 0.332 nan 8.230 nan 0.000 0.433 77 V N 1.709 121.664 119.914 0.067 0.000 2.483 77 V HA 0.911 5.155 4.120 0.207 0.000 0.297 77 V C 0.276 176.349 176.094 -0.034 0.000 1.027 77 V CA -0.226 62.077 62.300 0.006 0.000 0.855 77 V CB 1.324 33.154 31.823 0.010 0.000 0.995 77 V HN 1.023 nan 8.190 nan 0.000 0.424 78 G N 4.898 113.675 108.800 -0.038 0.000 2.490 78 G HA2 0.473 4.557 3.960 0.207 0.000 0.308 78 G HA3 0.473 4.557 3.960 0.207 0.000 0.308 78 G C -3.016 171.864 174.900 -0.033 0.000 1.286 78 G CA -0.509 44.566 45.100 -0.042 0.000 0.825 78 G HN 0.377 nan 8.290 nan 0.000 0.479 79 P HA 0.148 nan 4.420 nan 0.000 0.238 79 P C 0.322 177.611 177.300 -0.019 0.000 1.714 79 P CA 0.426 63.514 63.100 -0.019 0.000 0.908 79 P CB -0.392 31.300 31.700 -0.012 0.000 1.893 80 T N 1.846 116.386 114.554 -0.023 0.000 2.910 80 T HA 0.234 4.708 4.350 0.207 0.000 0.293 80 T C -0.923 173.764 174.700 -0.022 0.000 1.015 80 T CA -1.799 60.287 62.100 -0.024 0.000 1.094 80 T CB 0.586 69.438 68.868 -0.026 0.000 0.968 80 T HN 0.082 nan 8.240 nan 0.000 0.521 81 P HA 0.228 nan 4.420 nan 0.000 0.226 81 P C -0.162 177.127 177.300 -0.018 0.000 1.153 81 P CA 0.260 63.349 63.100 -0.018 0.000 0.777 81 P CB 0.171 31.861 31.700 -0.017 0.000 0.794 82 A N -0.588 122.219 122.820 -0.021 0.000 2.608 82 A HA 0.421 4.864 4.320 0.207 0.000 0.292 82 A C -1.074 176.497 177.584 -0.022 0.000 1.066 82 A CA -0.782 51.243 52.037 -0.020 0.000 0.676 82 A CB 0.419 19.408 19.000 -0.018 0.000 1.277 82 A HN -0.154 nan 8.150 nan 0.000 0.413 83 N N 1.386 120.072 118.700 -0.022 0.000 2.475 83 N HA 0.440 5.304 4.740 0.207 0.000 0.267 83 N C -0.301 175.196 175.510 -0.022 0.000 1.169 83 N CA 0.414 53.450 53.050 -0.023 0.000 0.947 83 N CB 0.538 39.011 38.487 -0.024 0.000 1.061 83 N HN 0.734 nan 8.380 nan 0.000 0.466 84 I N -1.157 119.399 120.570 -0.022 0.000 2.608 84 I HA 0.517 4.811 4.170 0.207 0.000 0.295 84 I C -0.826 175.280 176.117 -0.019 0.000 1.049 84 I CA -1.010 60.277 61.300 -0.021 0.000 1.063 84 I CB 1.929 39.914 38.000 -0.025 0.000 1.248 84 I HN 0.045 nan 8.210 nan 0.000 0.424 85 I N 4.700 125.259 120.570 -0.018 0.000 2.307 85 I HA 0.454 4.748 4.170 0.207 0.000 0.289 85 I C 0.917 177.024 176.117 -0.017 0.000 1.021 85 I CA 0.047 61.338 61.300 -0.015 0.000 1.224 85 I CB 0.596 38.586 38.000 -0.016 0.000 1.376 85 I HN 0.896 nan 8.210 nan 0.000 0.470 86 G N 5.710 114.502 108.800 -0.013 0.000 2.537 86 G HA2 0.349 4.433 3.960 0.207 0.000 0.297 86 G HA3 0.349 4.433 3.960 0.207 0.000 0.297 86 G C 0.917 175.811 174.900 -0.011 0.000 1.310 86 G CA -0.490 44.601 45.100 -0.014 0.000 1.027 86 G HN 0.576 nan 8.290 nan 0.000 0.505 87 R N -0.404 120.089 120.500 -0.010 0.000 2.127 87 R HA -0.159 4.305 4.340 0.207 0.000 0.238 87 R C 2.425 178.724 176.300 -0.002 0.000 1.134 87 R CA 1.741 57.837 56.100 -0.007 0.000 0.975 87 R CB -0.420 29.876 30.300 -0.006 0.000 0.865 87 R HN 0.813 nan 8.270 nan 0.000 0.447 88 N N 0.557 119.258 118.700 0.002 0.000 2.149 88 N HA -0.189 4.675 4.740 0.207 0.000 0.188 88 N C 1.570 177.085 175.510 0.009 0.000 1.019 88 N CA 1.261 54.316 53.050 0.008 0.000 0.857 88 N CB -0.230 38.264 38.487 0.012 0.000 0.997 88 N HN 0.197 nan 8.380 nan 0.000 0.426 89 L N -0.425 120.801 121.223 0.006 0.000 2.408 89 L HA 0.192 4.656 4.340 0.207 0.000 0.215 89 L C 2.161 179.032 176.870 0.001 0.000 1.081 89 L CA 0.042 54.886 54.840 0.007 0.000 0.840 89 L CB -0.181 41.882 42.059 0.007 0.000 1.002 89 L HN 0.199 nan 8.230 nan 0.000 0.468 90 L N 0.225 121.444 121.223 -0.007 0.000 2.083 90 L HA -0.191 4.273 4.340 0.207 0.000 0.209 90 L C 2.831 179.693 176.870 -0.013 0.000 1.083 90 L CA 1.992 56.822 54.840 -0.016 0.000 0.752 90 L CB -0.885 41.163 42.059 -0.019 0.000 0.899 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.578 110.973 114.554 -0.004 0.000 2.833 91 T HA -0.229 4.245 4.350 0.207 0.000 0.269 91 T C 1.753 176.457 174.700 0.006 0.000 1.054 91 T CA 0.945 63.045 62.100 0.000 0.000 1.135 91 T CB -0.282 68.588 68.868 0.004 0.000 0.869 91 T HN 0.367 nan 8.240 nan 0.000 0.466 92 Q N 0.914 120.721 119.800 0.011 0.000 2.226 92 Q HA 0.048 4.512 4.340 0.207 0.000 0.204 92 Q C 2.274 178.294 176.000 0.033 0.000 0.975 92 Q CA 1.389 57.205 55.803 0.021 0.000 0.866 92 Q CB -0.408 28.344 28.738 0.024 0.000 0.915 92 Q HN 0.856 nan 8.270 nan 0.000 0.440 93 I N -4.379 116.203 120.570 0.021 0.000 3.875 93 I HA 0.371 4.665 4.170 0.207 0.000 0.329 93 I C 0.790 176.905 176.117 -0.004 0.000 1.295 93 I CA 0.424 61.742 61.300 0.030 0.000 1.129 93 I CB 0.047 38.033 38.000 -0.025 0.000 1.008 93 I HN 0.116 nan 8.210 nan 0.000 0.413 94 G N 1.590 110.390 108.800 -0.001 0.000 2.176 94 G HA2 -0.308 3.776 3.960 0.207 0.000 0.252 94 G HA3 -0.308 3.776 3.960 0.207 0.000 0.252 94 G C 0.232 175.115 174.900 -0.028 0.000 1.024 94 G CA 0.117 45.214 45.100 -0.006 0.000 0.755 94 G HN 0.607 nan 8.290 nan 0.000 0.507 95 C N 1.815 121.091 119.300 -0.041 0.000 2.593 95 C HA 0.799 5.383 4.460 0.207 0.000 0.409 95 C C 1.180 176.157 174.990 -0.022 0.000 1.304 95 C CA 0.878 59.869 59.018 -0.045 0.000 2.007 95 C CB -0.289 27.419 27.740 -0.053 0.000 2.614 95 C HN 1.155 nan 8.230 nan 0.000 0.585 96 T N 4.469 119.013 114.554 -0.017 0.000 2.883 96 T HA 0.601 5.075 4.350 0.207 0.000 0.296 96 T C -0.929 173.776 174.700 0.009 0.000 1.117 96 T CA -0.821 61.277 62.100 -0.003 0.000 1.006 96 T CB 0.943 69.809 68.868 -0.004 0.000 1.191 96 T HN 0.615 nan 8.240 nan 0.000 0.508 97 L N 1.872 123.114 121.223 0.031 0.000 2.309 97 L HA 0.594 5.058 4.340 0.207 0.000 0.282 97 L C -0.121 176.806 176.870 0.096 0.000 1.036 97 L CA -0.884 53.997 54.840 0.068 0.000 0.806 97 L CB 1.159 43.274 42.059 0.093 0.000 1.220 97 L HN 0.688 nan 8.230 nan 0.000 0.429 98 N N 3.600 122.376 118.700 0.126 0.000 2.287 98 N HA 0.632 5.496 4.740 0.207 0.000 0.289 98 N C -1.267 174.371 175.510 0.213 0.000 1.066 98 N CA -0.313 52.790 53.050 0.088 0.000 0.841 98 N CB 2.882 41.382 38.487 0.022 0.000 1.599 98 N HN 0.412 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.651 4.527 0.206 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574